# ------------------------------------------------ # # --- LIST OF MONOMERS --- # data_comp_list loop_ _chem_comp.id _chem_comp.three_letter_code _chem_comp.name _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level 061 061 '2-BUTYL-6-HYDROXY-3-[2"-(1H-TETRAZOL' non-polymer 58 34 M 072 072 '(+/-)(2S,5S)-3-(4-(4-CARBOXYPHENYL)B' non-polymer 90 44 M 100 100 '1-(5-CHLOROINDOL-3-YL)-3-HYDROXY-3-(' non-polymer 28 20 M 101 101 '3"-MONOPHOSPHAT ' non-polymer 36 22 M 102 102 'GAMMA-DEOXY-GAMMA-SULFO-GUANOSINE-5"' non-polymer 48 32 M 103 103 '3"-MONOPHOSPHAT ' non-polymer 35 21 M 104 104 'N,N"-BIS(2-AMINOETHYL)-1,2-ETHANEDIA' non-polymer 28 10 M 13P 13P '1,3-DIHYDROXYACETONEPHOSPHATE ' non-polymer 17 10 M 146 146 '[4R-(4ALPHA,5ALPHA,6ALPHA,7ALPHA)]-3' non-polymer 106 62 M 15P 15P 'POLYETHYLENE GLYCOL (N=34) ' non-polymer 244 104 M 1AP 1AP '2,6-DIAMINOPURINE NUCLEOTIDE ' non-polymer 38 23 M 1AR 1AR '4-O-ACETYL-2,6-DIDEOXY-3-C-METHYL-AL' non-polymer 30 14 M 1BH 1BH 'N-BENZYLOXYCARBONYL-ALA-PRO-3-AMINO-' non-polymer 67 34 M 1C5 1C5 '[[O-PHOSPHONO-N-ACETYL-TYROSINYL]-GL' non-polymer 80 41 M 1CU 1CU 'COPPER ION, 1 WATER COORDINATED ' non-polymer 4 2 M 1DA 1DA '1-DEAZA-ADENOSINE ' non-polymer 33 19 M 1GL 1GL '4-O-METHYL-2,6-DIDEOXY-ALPHA-D-GALAC' non-polymer 25 11 M 1GN 1GN '2-DEOXY-2-AMINOGALACTOSE ' non-polymer 25 12 M 1IN 1IN '1-[2-HYDROXY-4-(2-HYDROXY-5-METHYL-C' non-polymer 96 45 M 1MC 1MC '1-METHYLCYTOSINE ' non-polymer 16 9 M 1MG 1MG '1N-METHYLGUANOSINE-5"-MONOPHOSPHATE ' non-polymer 41 25 M 1MZ 1MZ '1-METHYLIMIDAZOLE ' non-polymer 13 6 M 1NB 1NB '2-(2-HYDROXY-CYCLOPENTYL)-PENT-4-ENA' non-polymer 28 12 M 1NI 1NI '4-[2-(2-ACETYLAMINO-3-NAPHTHALEN-1-Y' non-polymer 116 58 M 1PA 1PA 'PHENYLMETHYLACETIC ACID ALANINE ' non-polymer 29 16 M 1PC 1PC '1-(PHENYL-1-CYCLOHEXYL)PIPERIDINE ' non-polymer 43 18 M 1PG 1PG '2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY' non-polymer 41 17 M 1PI 1PI '3-(1-CARBAMIMIDOYL-PIPERIDIN-3-YL)-L' non-polymer 33 15 M 1PN 1PN '(5S,6S)-6-[(R)ACETOXYETH-2-YL]-PENEM' non-polymer 37 20 M 1PY 1PY '2-OXO-3-PHENYLPROPIONIC ACID ' non-polymer 20 12 M 1UN 1UN '2-[2-HYDROXY-3-(3-HYDROXY-2-METHYL-B' non-polymer 85 40 M 216 216 '[4-R-(4-ALPHA,6-BETA,7-BETA]-HEXAHYD' non-polymer 60 30 M 24T 24T '2-AMINO-4-METHYLTHIAZOLE ' non-polymer 13 7 M 25T 25T '2-AMINO-5-METHYLTHIAZOLE ' non-polymer 14 7 M 26P 26P '2-AMINO-6-OXOPIMELIC ACID ' non-polymer 24 13 M 2AB 2AB '4-(2-AMINOETHYL)BENZENESULFONIC ACID' non-polymer 23 12 M 2AN 2AN '1-ANILINO-8-NAPHTHALENE SULFONATE ' non-polymer 34 21 M 2AP 2AP '2-AMINOPYRIDINE ' non-polymer 14 7 M 2AS 2AS 'BETA-METHYL-ASPARTIC ACID ' non-polymer 19 10 M 2BL 2BL '(3S, 4R)-1-TOLUENESULPHONYL-3-ETHYL-' non-polymer 35 20 M 2CP 2CP '2-CARBOXYPROPYL-COENZYME A ' non-polymer 96 54 M 2DA 2DA '2",3"-DIDEOXYADENOSINE-5"-MONOPHOSPH' non-polymer 35 21 M 2DP 2DP '3-[[3-METHYLPHOSPHONO-GLYCEROLYL]PHO' non-polymer 158 60 M 2DT 2DT '3"-DEOXYTHYMIDINE-5"-MONOPHOSPHATE ' non-polymer 35 20 M 2EP 2EP '2-ETHYLPIPERIDINE ' non-polymer 23 8 M 2EZ 2EZ '2-ETHYLIMIDAZOLE ' non-polymer 15 7 M 2FP 2FP '1,6-FRUCTOSE DIPHOSPHATE (LINEAR FOR' non-polymer 34 20 M 2FU 2FU 'BUT-2-ENEDIAL ' non-polymer 10 6 M 2GL 2GL '4-O-ACETYL-2,6-DIDEOXY-ALPHA-D-GALAC' non-polymer 27 13 M 2HP 2HP 'DIHYDROGENPHOSPHATE ION ' non-polymer 7 5 M 2IB 2IB '2-IODOBENZYL GROUP ' non-polymer 14 8 M 2MA 2MA '2-METHYLADENOSINE-5"-MONOPHOSPHATE ' non-polymer 40 24 M 2MD 2MD 'MONO-(2-AMINO-5,6-DIMERCAPTO-4-OXO-3' non-polymer 75 47 M 2ME 2ME 'METHOXYETHYL ' non-polymer 11 4 M 2MO 2MO 'MOLYBDENUM (IV)OXIDE ION ' non-polymer 3 3 M 2MZ 2MZ '2-METHYLIMIDAZOLE ' non-polymer 12 6 M 2NO 2NO 'NITROGEN DIOXIDE ' non-polymer 3 3 M 2OG 2OG '2-OXO-GLUTARIC ACID ' non-polymer 16 10 M 2PA 2PA 'DIAMIDOPHOSPHATE ' non-polymer 10 5 M 2PE 2PE 'NONAETHYLENE GLYCOL ' non-polymer 66 28 M 2PG 2PG '2-PHOSPHOGLYCERIC ACID ' non-polymer 18 11 M 2PH 2PH '[7,8-DIHYDRO-PTERIN-6-YL METHANYL]-P' non-polymer 33 22 M 2PL 2PL 'PHOSPHOGLYCOLIC ACID ' non-polymer 14 9 M 2PP 2PP '2-PROPYL-PENTANOIC ACID ' non-polymer 26 10 M 2TB 2TB '1,3-DIAMINO-4,5,6-TRIHYDROXY-CYCLOHE' non-polymer 27 11 M 345 345 '4-[4-(4-CHLORO-PHENOXY)-BENZENESULFO' non-polymer 48 28 M 35G 35G 'GUANOSINE-3",5"-MONOPHOSPHATE ' non-polymer 35 23 M 3AP 3AP '3-AMINOPYRIDINE ' non-polymer 14 7 M 3CN 3CN '3-AMINOPROPYL ' non-polymer 12 4 M 3CP 3CP '3-CARBOXYPROPYL-COENZYME A ' non-polymer 96 54 M 3DR 3DR '1",2"-DIDEOXYRIBOFURANOSE-5"-PHOSPHA' non-polymer 23 12 M 3FM 3FM '3-O-FORMAMIDO-ALPHA-D-MANNOPYRANOSID' non-polymer 28 15 M 3GA 3GA '3-PIPERIDYL-N-GUANIDINO-L-ALANINE ' non-polymer 33 15 M 3HB 3HB '3-HYDROXYBENZOIC ACID ' non-polymer 16 10 M 3HP 3HP '3-HYDROXYPHENYLACETATE ' non-polymer 19 11 M 3IB 3IB '3-INDOLEBUTYRIC ACID ' non-polymer 28 15 M 3IN 3IN 'N-[2(S)-CYCLOPENTYL-1(R)-HYDROXY-3(R' non-polymer 106 51 M 3MA 3MA '6-AMINO-3-METHYLPURINE ' non-polymer 19 11 M 3MB 3MB '3-METHYLBENZAMIDE ' non-polymer 20 11 M 3MC 3MC '3-METHYLCYTOSINE ' non-polymer 17 9 M 3MF 3MF '3-O-METHYLFRUCTOSE IN LINEAR FORM ' non-polymer 27 13 M 3MP 3MP '3-METHYLPYRIDINE ' non-polymer 14 7 M 3MT 3MT '3-METHYLTHIAZOLIUM ION ' non-polymer 12 6 M 3PG 3PG '3-PHOSPHOGLYCERIC ACID ' non-polymer 18 11 M 3PO 3PO 'TRIPHOSPATE ' non-polymer 18 13 M 3PY 3PY '3-HYDROXYPYRUVIC ACID ' non-polymer 11 7 M 450 450 '{[4-R(-4-ALPHA,5-ALPHA,6-BETA,7-BETA' non-polymer 78 40 M 478 478 '{3-[(4-AMINO-BENZENESULFONYL)-ISOBUT' non-polymer 70 35 M 4AB 4AB '2,4-DIAMINO-6-[2,3-DIHYDROXY-PROP-3-' non-polymer 33 17 M 4AM 4AM '4-AMINO-2-DEOXY-2,3-DEHYDRO-N-NEURAM' non-polymer 38 20 M 4AN 4AN '6-AMINO-BENZO[DE]ISOQUINOLINE-1,3-DI' non-polymer 24 16 M 4AP 4AP '4-AMINOPYRIDINE ' non-polymer 14 7 M 4HP 4HP '4-HYDROXYPHENYLACETATE ' non-polymer 19 11 M 4IP 4IP 'INOSITOL-(1,3,4,5)-TETRAKISPHOSPHATE' non-polymer 44 28 M 4MZ 4MZ '4-METHYLIMIDAZOLE ' non-polymer 12 6 M 4NC 4NC '4-NITROCATECHOL ' non-polymer 16 11 M 4PB 4PB 'N-HYDROXY-4-PHOSPHONO-BUTANAMIDE ' non-polymer 19 11 M 4PP 4PP '(2S)-(3"-AMIDINO-3-BIPHENYL)-5-(4-PY' non-polymer 53 29 M 4SC 4SC '4"-THIO-2"-DEOXYCYTIDINE-5"-MONOPHOS' non-polymer 37 20 M 4SU 4SU '4-THIOURIDINE-5"-MONOPHOSPHATE ' non-polymer 34 21 M 4TB 4TB '4-(2-THIENYL)BUTYRIC ACID ' non-polymer 21 11 M 577 577 '4-[5-(4-FLUORO-PHENYL)-2-[4-METHANES' non-polymer 43 27 M 587 587 'C32-O-(1-METHYL-INDOL-5-YL) 18-HYDRO' non-polymer 143 67 M 5AD 5AD '5"-DEOXYADENOSINE ' non-polymer 31 18 M 5AT 5AT '5"-AMINO-5"-DEOXYTHYMIDINE ' non-polymer 32 17 M 5CM 5CM '5-METHYL-2"-DEOXY-5"-CYTIDYLIC ACID ' non-polymer 37 21 M 5IT 5IT '5-IODO-THYMIDINE-5"-PHOSPHATE ' non-polymer 33 21 M 5IU 5IU '5-IODO-2"-DEOXYURIDINE-5"-MONOPHOSPH' non-polymer 33 21 M 5NC 5NC '5-AZA-CYTIDINE-5"MONOPHOSPHATE ' non-polymer 33 20 M 5PA 5PA 'N-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXY' non-polymer 39 22 M 5PV 5PV '5-PHENYLVALERIC ACID ' non-polymer 27 13 M 638 638 '[4R-(4ALPHA,5ALPHA,6BETA,7BETA)]-3,3' non-polymer 92 54 M 6CT 6CT 'MONO-[5-HYDROXYMETHYL-2-METHYL-3-THY' non-polymer 39 21 M 6MP 6MP '6-METHYLPURINE ' non-polymer 16 10 M 6PG 6PG '6-PHOSPHOGLUCONIC ACID ' non-polymer 30 17 M 7MQ 7MQ 'MENAQUINONE-7 (ALTERED) ' non-polymer 112 48 M 818 818 '18-HYDROXYASCOMYCIN ' non-polymer 126 57 M 846 846 '[4R--(1ALPHA,5ALPHA,7BETA)]-3-[(CYCL' non-polymer 79 43 M 858 858 'C32-O-(1-ETHYL-INDOL-5-YL)ASCOMYCIN ' non-polymer 145 67 M 8BR 8BR '8-BROMO-ADENOSINE-5"-MONOPHOSPHATE ' non-polymer 37 24 M 8IG 8IG '8-IODO-GUANINE ' non-polymer 16 12 M 961 961 '3-FLUORO-4-[2-HYDROXY-2-(5,5,8,8-TET' non-polymer 55 29 M 9AD 9AD '9-AMINO-(N-(2-DIMETHYLAMINO)ETHYL)AC' non-polymer 43 23 M 9DI 9DI '9-DEAZAINOSINE ' non-polymer 32 19 M A15 A15 '3"-3"-DICHLOROPHENOL-1,8-3H-BENZO[DE' non-polymer 44 30 M A23 A23 'ADENOSINE-5"-PHOSPHATE-2",3"-CYCLIC ' non-polymer 39 26 M A2G A2G 'N-ACETYL-2-DEOXY-2-AMINO-GALACTOSE ' non-polymer 30 15 M A2P A2P 'ADENOSINE-2"-5"-DIPHOSPHATE ' non-polymer 42 27 M A3P A3P 'ADENOSINE-3"-5"-DIPHOSPHATE ' non-polymer 42 27 M A70 A70 '(2S)-2-[(3R)-3-BENZYL-4-N-(4-METHYLP' non-polymer 123 53 M A76 A76 'N-{1-BENZYL-(2R,3R)-2,3-DIHYDROXY-4-' non-polymer 116 58 M A77 A77 'N-{1-BENZYL-(2R,3S)-2,3-DIHYDROXY-4-' non-polymer 116 58 M A78 A78 'N-{1-BENZYL-3-HYDROXY-4-[3-METHYL-2-' non-polymer 117 57 M A79 A79 'N-{1-BENZYL-(2S,3S)-2,3-DIHYDROXY-4-' non-polymer 116 58 M A80 A80 'N-(5,5,8,8-TETRAMETHYL-5,8-DIHYDRO-N' non-polymer 49 26 M A85 A85 'N-{1-BENZYL-2,2-DIFLUORO-3,3-DIHYDRO' non-polymer 116 60 M A88 A88 '(5R,6R)-2,4-BIS-(4-HYDROXY-3-METHOXY' non-polymer 80 43 M A9A A9A '1-(SULFOGLYCOLOYL-LEUCYL-THREONYL-VA' non-polymer 144 72 M AAA AAA '(2-ACETYL-5-METHYLANILINO)(2,6-DIBRO' non-polymer 39 23 M AAB AAB '2-DEOXY-5-PHOSPHORIBOSE GROUP ' non-polymer 22 12 M AAC AAC 'ACETYLAMINO-ACETIC ACID ' non-polymer 15 8 M AAH AAH '1-[N-4"-NITROBENZYL-N-4"-CARBOXYBUTY' non-polymer 42 23 M AAN AAN '2-(4-NITROPHENYL)ACETIC ACID ' non-polymer 20 13 M AAP AAP 'ALPHA-(2,6-DICHLOROPHENYL)-ALPHA-(2-' non-polymer 39 23 M AAR AAR 'ARGININEAMIDE ' non-polymer 28 12 M AAS AAS '3-ACTOXYMERCURI-4-AMINOBENZENESULFON' non-polymer 26 16 M ABC ABC 'MODIFIED ACARBOSE HEXASACCHARIDE ' non-polymer 127 64 M ABH ABH '2(S)-AMINO-6-BORONOHEXANOIC ACID ' non-polymer 28 13 M ABN ABN 'BENZYLAMINE ' non-polymer 17 8 M ABP ABP '8-BROMOADENOSINE-5"-DIPHOSPHATE ' non-polymer 42 28 M ABU ABU 'GAMMA-AMINO-BUTANOIC ACID ' non-polymer 16 7 M AC2 AC2 '9-HYROXYETHOXYMETHYLGUANINE ' non-polymer 27 16 M ACA ACA '6-AMINOHEXANOIC ACID ' non-polymer 22 9 M ACD ACD 'ARACHIDONIC ACID ' non-polymer 54 22 M ACH ACH 'ACETYLCHOLINE ' non-polymer 26 10 M ACI ACI '6-AMINO-4-HYDROXYMETHYL-CYCLOHEX-4-E' non-polymer 25 12 M ACM ACM 'ACETAMIDE ' non-polymer 9 4 M ACO ACO 'ACETYL COENZYME *A ' non-polymer 89 51 M ACP ACP 'PHOSPHOMETHYLPHOSPHONIC ACID ADENYLA' non-polymer 49 31 M ACR ACR 'ACARBOSE ' non-polymer 87 44 M ACV ACV 'L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-V' non-polymer 49 24 M ACX ACX 'ALPHA-CYCLODEXTRIN (CYCLOHEXA-AMYLOS' non-polymer 126 66 M ADC ADC '(1"R,2"S)-9-(2-HYDROXY-3"-KETO-CYCLO' non-polymer 28 17 M ADE ADE 'ADENINE ' non-polymer 15 10 M ADG ADG 'O-3-AMINO-3-DEOXY-ALPHA-D-GLUCOPYRAN' non-polymer 26 12 M ADM ADM 'ADAMANTANE ' non-polymer 26 10 M ADN ADN 'ADENOSINE ' non-polymer 32 19 M ADR ADR '2,6-DIAMINO-2,3,6-TRIDEOXY-ALPHA-D-R' non-polymer 24 10 M ADS ADS 'ADENOSINE-5'-(DITHIO)PHOSPHATE ' non-polymer 37 23 M ADT ADT '3"-DEOXY-3"-ACETAMIDO-THYMIDINE ' non-polymer 37 20 M ADU ADU '3"-DEOXY-3"-ACETAMIDO-URIDINE ' non-polymer 35 20 M ADW ADW 'ADENOSINE-5"-DITUNGSTATE ' non-polymer 42 27 M AE2 AE2 'AETIOCHOLANOLONE ' non-polymer 51 21 M AEB AEB 'AERUGINOSIN 98-B ' non-polymer 91 45 M AEI AEI 'THREONINE-ASPARTIC ESTER ' non-polymer 32 16 M AEN AEN '5-(1-SULFONAPHTHYL)-ACETYLAMINO-ETHY' non-polymer 37 21 M AET AET 'N-[N-(9-B-D-RIBOFURANOSYLPURIN-6-YL)' non-polymer 57 34 M AF AF '2-AMINOFLUORENE ' non-polymer 25 14 M AF1 AF1 '4-DEOXY-4-((5-HYDROXYMETHYL-2,3,4-TR' non-polymer 45 22 M AF3 AF3 'ALUMINUM FLUORIDE ' non-polymer 4 4 M AFA AFA 'N-(1-OXO-7-METHYLOCTADIEN-2,3-4,5-YL' non-polymer 39 19 M AFP AFP 'ALPHA FRUCTOSE 1,6-DIPHOSPHATE ' non-polymer 34 20 M AG7 AG7 '4-{2-(4-FLUORO-BENZYL)-6-METHYL-5-[(' non-polymer 84 43 M AGF AGF 'O-(((1R)-((N-(PHENYL-METHOXY-CARBONY' non-polymer 57 32 M AGL AGL '4,6-DIDEOXY-4-AMINO-ALPHA-D-GLUCOSE ' non-polymer 24 11 M AGM AGM '4-METHYL-ARGININE ' non-polymer 30 13 M AGN AGN 'PHOSPHOAMINOPHOSPHONIC ACID 3"-O-(N-' non-polymer 65 41 M AGP AGP '2-DEOXY-2-AMINO GLUCITOL-6-PHOSPHATE' non-polymer 32 16 M AGS AGS 'PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE' non-polymer 47 31 M AGU AGU 'AMINOGUANIDINE ' non-polymer 11 5 M AH0 AH0 '2-(2-ACETYLAMINO-4-HYDROXY-6,8-DIOXA' non-polymer 36 19 M AH1 AH1 'AHA001 ' non-polymer 74 40 M AHA AHA '6-AMINO HEXANOIC ACID ' non-polymer 22 9 M AHB AHB 'BETA-HYDROXYASPARAGINE ' non-polymer 18 10 M AHC AHC '4-AMINOHYDROCINNAMIC ACID ' non-polymer 23 12 M AHH AHH 'AMINO-HYDROXYHEPTANOIC ACID ' non-polymer 26 11 M AHM AHM '2,5-ANHYDROMANNITOL-1,6-DIPHOSPHATE ' non-polymer 33 19 M AHS AHS '(3-AMINO-4-CYCLOHEXYL-2-HYDROXY-BUTY' non-polymer 50 20 M AHU AHU '1",5"-ANHYDRO-2",3"-DIDEOXY-2"-(5-IO' non-polymer 31 18 M AHX AHX 'SERYL-HYDROXAMATE-ADENOSINE MONOPHOS' non-polymer 50 30 M AIB AIB 'ALPHA-AMINOISOBUTYRIC ACID ' non-polymer 16 7 M AIP AIP 'ANTIPAIN ' non-polymer 87 43 M AIR AIR 'N5-CARBOXYAMINOIMIDAZOLE RIBONUCLEOT' non-polymer 33 19 M AJ3 AJ3 '3-(PROP-2-ENE-1-SULFINYL)-PROPENE-1-' non-polymer 19 9 M AKG AKG '2-OXYGLUTARIC ACID ' non-polymer 16 10 M AL1 AL1 '3,,4-DIHYDRO-2-(3-METHOXYPHENYL)-2H-' non-polymer 37 23 M AL2 AL2 '3,4-DIHYDRO-4-HYDROXY-2-(4-METHOXYPH' non-polymer 38 24 M AL3 AL3 '3,4-DIHYDRO-4-HYDROXY-2-(2-THIENYMET' non-polymer 34 22 M AL4 AL4 '(R)-4-ETHYLAMINO-3,4-DIHYDRO-2-(2-ME' non-polymer 41 22 M AL5 AL5 'THIOPHENE-2,5-DISULFONIC ACID 2-AMID' non-polymer 35 21 M AL6 AL6 '2-(3-METHOXYPHENYL)-2H-THIENO-[3,2-E' non-polymer 35 23 M AL7 AL7 '(S)-3,4-DIHYDRO-2-(3-METHOXYPHENYL)-' non-polymer 42 25 M AL8 AL8 '(R)-3,4-DIHYDRO-2-(3-METHOXYPHENYL)-' non-polymer 42 25 M AL9 AL9 'N-[(4-METHOXYPHENYL)METHYL]2,5-THIOP' non-polymer 36 22 M ALD ALD 'CARBOBENZYLOXYLEUCINYL-LEUCINYL-LEUC' non-polymer 77 34 M ALE ALE 'ADR L-EPINEPHRINE ' non-polymer 26 13 M ALG ALG 'GUANIDINOBUTYRYL GROUP ' non-polymer 19 9 M ALL ALL 'D-ALLOPYRANOSE ' non-polymer 24 12 M ALM ALM '3-AMINO-BUTAN-2-ONE ' non-polymer 15 6 M ALN ALN 'NAPHTHALEN-2-YL-3-ALANINE ' non-polymer 29 16 M ALO ALO 'ALLO-THREONINE ' non-polymer 17 8 M ALP ALP '2-(1-CARBOXY-2-HYDROXY-ETHYL)-5,5-DI' non-polymer 31 16 M ALR ALR 'ALRESTATIN ' non-polymer 28 19 M ALS ALS '2-AMINO-3-OXO-4-SULFO-BUTYRIC ACID ' non-polymer 17 12 M ALT ALT 'THIOALANINE ' non-polymer 13 6 M ALZ ALZ 'BENZYL ' non-polymer 50 24 M AMA AMA '2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOX' non-polymer 44 25 M AMC AMC 'AMINOMETHYLCYCLOHEXANE ' non-polymer 24 8 M AMD AMD 'ASPARTYL-2"-DEOXY-ADENOSINE-5"-MONOP' non-polymer 49 30 M AMG AMG 'ALPHA-METHYL-D-GALACTOSIDE ' non-polymer 27 13 M AMH AMH 'TRANS-4-AMINOMETHYLCYCLOHEXANE-1-CAR' non-polymer 26 11 M AMI AMI 'ALLOSAMIZOLINE ' non-polymer 31 15 M AMN AMN '9-DEOXY-9-AMINO-2-O-METHYL-5-N-ACETY' non-polymer 44 22 M AMS AMS '3-MERCURI-4-AMINOBENZENESULFONAMIDE ' non-polymer 19 12 M AMU AMU 'N-ACETYLMURAMIC ACID ' non-polymer 39 20 M AMW AMW 'ADENOSINE MONOTUNGSTATE ' non-polymer 37 23 M AMX AMX 'AMIDOCARBOXYMETHYLDETHIA COENZYME *A' non-polymer 90 51 M AMY AMY 'ANTIMYCIN ' non-polymer 76 38 M ANA ANA '4-O-ACETYL-ALPHA-2-OMETHYL-5-N-ACETY' non-polymer 48 25 M AND AND '3-BETA-HYDROXY-5-ANDROSTEN-17-ONE ' non-polymer 49 21 M ANE ANE 'ADENINE ' non-polymer 15 10 M ANL ANL 'ANILINE ' non-polymer 14 7 M ANO ANO '5-BETA-ANDROSTANE-3,17-DIONE ' non-polymer 49 21 M ANP ANP 'PHOSPHOAMINOPHOSPHONIC ACID-ADENYLAT' non-polymer 48 31 M ANS ANS '5-(DIMETHYLAMINO)-1-NAPHTHALENESULFO' non-polymer 30 17 M ANT ANT 'ANTHRAMYCIN ' non-polymer 40 23 M AOP AOP 'PENTYLOXYAMINO-ACETALDEHYDE ' non-polymer 25 10 M AP AP 'N-1-AMINOPYRENE ' non-polymer 28 17 M AP1 AP1 '{3-[3-(3,4-DIMETHOXY-PHENYL)-1-(1-{1' non-polymer 97 50 M AP2 AP2 'PHOSPHOMETHYLPHOSPHONIC ACID ADENOSY' non-polymer 44 27 M AP3 AP3 '2-(1-CARBOXY-2-HYDROXY-2-METHYL-PROP' non-polymer 37 18 M APA APA 'AMIDO PHENYL PYRUVIC ACID ' non-polymer 25 15 M APB APB 'M-AMINOPHENYLBORONIC ACID ' non-polymer 18 10 M APC APC 'DIPHOSPHOMETHYLPHOSPHONIC ACID ADENO' non-polymer 49 31 M APE APE 'MODIFIED PHENYLALANINE ' non-polymer 25 13 M APF APF '1,1,1-TRIFLUORO-3-ACETAMIDO-4-PHENYL' non-polymer 30 18 M APG APG 'ATROLACTIC ACID (2-PHENYL-LACTIC ACI' non-polymer 22 12 M APH APH 'P-AMIDINOPHENYL-3-ALANINE ' non-polymer 28 15 M API API '2,6-DIAMINOPIMELIC ACID ' non-polymer 27 13 M APM APM 'M-AMIDINOPHENYL-3-ALANINE ' non-polymer 28 15 M APN APN '2-AMINOETHYLGLYCINE-CARBONYLMETHYLEN' non-polymer 37 21 M APP APP '1-ACETYL-2-CARBOXYPIPERIDINE ' non-polymer 25 12 M APR APR 'ADENOSINE-5-DIPHOSPHORIBOSE ' non-polymer 59 36 M APT APT '2-AMINO-6-[(4-CARBOXY-PHENYLAMINO)-M' non-polymer 36 23 M APU APU 'ADENYLYL-3"-5"-PHOSPHO-URIDINE-3"-MO' non-polymer 68 43 M APY APY '2-AMINOMETHYL-PYRIDINE ' non-polymer 16 8 M AQS AQS 'N,N-BIS(3-AMINOPROPYL)-2-ANTHRAQUINO' non-polymer 53 28 M AR1 AR1 '(2-{[4-({4-[(4-FORMYLAMINO-1-METHYL-' non-polymer 63 35 M ARA ARA 'ALPHA-L-ARABINOSE ' non-polymer 20 10 M ARC ARC '3,7,11,15-TETRAMETHYL-HEXADECAN-1-OL' non-polymer 63 21 M ARI ARI '[O4]-ACETOXY-2,3-DIDEOXYFUCOSE ' non-polymer 26 12 M ARM ARM 'DEOXY-METHYL-ARGININE ' non-polymer 28 12 M ARN ARN '1-IMINO-5-PENTANONE ' non-polymer 16 7 M ARQ ARQ 'BENZOYLAMINO-BENZYL-METHYL-[2-HYDROX' non-polymer 75 37 M AS1 AS1 'NAG(A)-NAG(B)-GLC(C)-GLC(D)-GLC(G) ' non-polymer 119 61 M AS2 AS2 'NAG(A)-NAG(B)-GLC(C)=GLC(D)-GLC(E)-G' non-polymer 182 94 M ASC ASC 'ASCORBIC ACID ' non-polymer 20 12 M ASE ASE 'N-ACETYL SEROTONIN ' non-polymer 30 16 M ASG ASG '2-DEOXY-2-ACETAMIDO-BETA-D-GALACTOSE' non-polymer 34 19 M ASK ASK 'DEHYDROXYMETHYLASPARTIC ACID ' non-polymer 18 9 M ASL ASL 'ASPARTIC ACID-4-CARBOXYETHYL ESTER ' non-polymer 25 14 M ASM ASM 'ASPARTIC ACID-4-CARBOXYMETHYL ESTER ' non-polymer 22 13 M ASO ASO '1,5-ANHYDROSORBITOL ' non-polymer 23 11 M ASQ ASQ 'PHOSPHOASPARTATE ' non-polymer 21 13 M ASX ASX 'ASP/ASN AMBIGUOUS ' non-polymer 8 8 M ATC ATC '9-(N,N-DIMETHYLGLYCYLAMIDO)-6-DEOXY-' non-polymer 67 37 M ATF ATF 'PHOSPHODIFLUOROMETHYLPHOSPHONIC ACID' non-polymer 49 33 M ATG ATG 'PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE' non-polymer 47 31 M ATH ATH '4-HYDROXY-ACONITATE ION ' non-polymer 16 13 M ATM ATM '3"-AZIDO-3"-DEOXYTHYMIDINE-5"-MONOPH' non-polymer 37 23 M ATR ATR '2"-MONOPHOSPHOADENOSINE-5"-DIPHOSPHA' non-polymer 47 31 M ATT ATT '2-[3-(5-MERCAPTO-[1,3,4]THIADIAZOL-2' non-polymer 37 22 M ATZ ATZ '2-CHLORO-4-ISOPROPYLAMINO-6-ETHYLAMI' non-polymer 28 14 M AUC AUC 'GOLD (I) CYANIDE ION ' non-polymer 5 5 M AUR AUR 'AUROVERTIN B ' non-polymer 65 33 M AXP AXP '4-ACETAMIDO-2,4-DIDEXOY-D-GLYCERO-BE' non-polymer 41 21 M AYA AYA 'N-ACETYLALANINE ' non-polymer 18 9 M AZA AZA '8-AZAXANTHINE ' non-polymer 14 11 M AZD AZD '3"-AZIDO-3"-DEOXYTHYMIDINE-5"-DIPHOS' non-polymer 42 27 M AZE AZE 'ALL-TRANS AXEROPHTHENE ' non-polymer 50 20 M AZL AZL '1-ETHOXYCARBONYL-D-PHE-PRO-2(4-AMINO' non-polymer 63 30 M AZT AZT '3"-AZIDO-3"-DEOXYTHYMIDINE-5"-TRIPHO' non-polymer 47 31 M B3I B3I '2,3,5-TRIIODOBENZOIC ACID ' non-polymer 15 12 M B3P B3P '2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-' non-polymer 45 19 M B7G B7G 'HEPTYL-BETA-D-GLUCOPYRANOSIDE ' non-polymer 45 19 M BA1 BA1 'BALANOL ' non-polymer 66 40 M BAA BAA '(TERT-BUTYLOXYCARBONYL)-ALANYL-ALANY' non-polymer 39 18 M BAB BAB 'BIS(5-AMIDINO-BENZIMIDAZOLYL)METHANE' non-polymer 41 25 M BAC BAC 'N-(4-IODO-BENZYL)-FORMAMIDE ' non-polymer 19 11 M BAF BAF '(TERT-BUTYLOXYCARBONYL)-ALANYL-AMINO' non-polymer 39 18 M # ------------------------------------------------------ # ------------------------------------------------------ # # --- DESCRIPTION OF MONOMERS --- # # data_comp_061 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 061 N1 N . 0.000 061 N2 N . 0.000 061 N3 N . 0.000 061 N4 N . 0.000 061 C5 C . 0.000 061 C6 C . 0.000 061 C7 C . 0.000 061 C8 C . 0.000 061 C9 C . 0.000 061 C10 C . 0.000 061 C11 C . 0.000 061 C12 C . 0.000 061 C13 C . 0.000 061 C14 C . 0.000 061 C15 C . 0.000 061 C16 C . 0.000 061 C17 C . 0.000 061 C18 C . 0.000 061 N19 N . 0.000 061 C20 C . 0.000 061 C21 C . 0.000 061 C22 C . 0.000 061 C23 C . 0.000 061 C24 C . 0.000 061 N25 N . 0.000 061 C26 C . 0.000 061 C27 C . 0.000 061 C28 C . 0.000 061 C29 C . 0.000 061 O30 O . 0.000 061 C31 C . 0.000 061 C32 C . 0.000 061 C33 C . 0.000 061 O34 O . 0.000 061 HN4 H . 0.000 061 H8 H . 0.000 061 H9 H . 0.000 061 H10 H . 0.000 061 H11 H . 0.000 061 H13 H . 0.000 061 H14 H . 0.000 061 H16 H . 0.000 061 H17 H . 0.000 061 H181 H . 0.000 061 H182 H . 0.000 061 H211 H . 0.000 061 H212 H . 0.000 061 H221 H . 0.000 061 H222 H . 0.000 061 H231 H . 0.000 061 H232 H . 0.000 061 H241 H . 0.000 061 H242 H . 0.000 061 H243 H . 0.000 061 H27 H . 0.000 061 H28 H . 0.000 061 HOU H . 0.000 061 H31 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 061 N1 N2 single 061 N1 C5 double 061 N2 N3 double 061 N3 N4 single 061 N4 C5 single 061 N4 HN4 single 061 C5 C6 single 061 C6 C7 single 061 C6 C11 double 061 C7 C8 double 061 C7 C12 single 061 C8 C9 single 061 C8 H8 single 061 C9 C10 double 061 C9 H9 single 061 C10 C11 single 061 C10 H10 single 061 C11 H11 single 061 C12 C13 double 061 C12 C17 single 061 C13 C14 single 061 C13 H13 single 061 C14 C15 double 061 C14 H14 single 061 C15 C16 single 061 C15 C18 single 061 C16 C17 double 061 C16 H16 single 061 C17 H17 single 061 C18 N19 single 061 C18 H181 single 061 C18 H182 single 061 N19 C20 single 061 N19 C33 single 061 C20 C21 single 061 C20 N25 double 061 C21 C22 single 061 C21 H211 single 061 C21 H212 single 061 C22 C23 single 061 C22 H221 single 061 C22 H222 single 061 C23 C24 single 061 C23 H231 single 061 C23 H232 single 061 C24 H241 single 061 C24 H242 single 061 C24 H243 single 061 N25 C26 single 061 C26 C27 double 061 C26 C32 single 061 C27 C28 single 061 C27 H27 single 061 C28 C29 double 061 C28 H28 single 061 C29 O30 single 061 C29 C31 single 061 O30 HOU single 061 C31 C32 double 061 C31 H31 single 061 C32 C33 single 061 C33 O34 double # data_comp_072 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 072 S1B S . 0.000 072 C1A C . 0.000 072 C1B C . 0.000 072 O1A O . 0.000 072 C1C C . 0.000 072 C1D C . 0.000 072 O1D O . 0.000 072 C2A C . 0.000 072 C2B C . 0.000 072 C2C C . 0.000 072 C2D C . 0.000 072 C2E C . 0.000 072 C2F C . 0.000 072 C2G C . 0.000 072 C2H C . 0.000 072 N3A N . 0.000 072 C3B C . 0.000 072 C3C C . 0.000 072 C3D C . 0.000 072 C3E C . 0.000 072 C3F C . 0.000 072 C3G C . 0.000 072 C3H C . 0.000 072 C3I C . 0.000 072 C3J C . 0.000 072 C3K C . 0.000 072 C3L C . 0.000 072 O3M O . 0.000 072 O3N O . 0.000 072 N4A N . 0.000 072 C4B C . 0.000 072 C4C C . 0.000 072 C4E C . 0.000 072 C4D C . 0.000 072 C4G C . 0.000 072 C4F C . 0.000 072 C4H C . 0.000 072 C5B C . 0.000 072 C5C C . 0.000 072 C5D C . 0.000 072 C5E C . 0.000 072 C5F C . 0.000 072 C5G C . 0.000 072 C5H C . 0.000 072 H1B H . 0.000 072 H1C1 H . 0.000 072 H1C2 H . 0.000 072 H2A H . 0.000 072 H2B1 H . 0.000 072 H2B2 H . 0.000 072 H2C1 H . 0.000 072 H2C2 H . 0.000 072 H2D1 H . 0.000 072 H2D2 H . 0.000 072 H2E1 H . 0.000 072 H2E2 H . 0.000 072 H2F1 H . 0.000 072 H2F2 H . 0.000 072 H2G1 H . 0.000 072 H2G2 H . 0.000 072 H2H1 H . 0.000 072 H2H2 H . 0.000 072 H2H3 H . 0.000 072 H3B1 H . 0.000 072 H3B2 H . 0.000 072 H3C1 H . 0.000 072 H3C2 H . 0.000 072 H3D1 H . 0.000 072 H3D2 H . 0.000 072 H3E1 H . 0.000 072 H3E2 H . 0.000 072 H3G H . 0.000 072 H3H H . 0.000 072 H3I H . 0.000 072 H3J H . 0.000 072 HOM3 H . 0.000 072 H4B1 H . 0.000 072 H4B2 H . 0.000 072 H4D H . 0.000 072 H4E H . 0.000 072 H4F H . 0.000 072 H4G H . 0.000 072 H4H H . 0.000 072 H5B1 H . 0.000 072 H5B2 H . 0.000 072 H5D H . 0.000 072 H5E H . 0.000 072 H5F H . 0.000 072 H5G H . 0.000 072 H5H H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 072 S1B C1B single 072 S1B C2A single 072 C1A C1B single 072 C1A O1A double 072 C1A N3A single 072 C1B C1C single 072 C1B H1B single 072 C1C C1D single 072 C1C H1C1 single 072 C1C H1C2 single 072 C1D O1D double 072 C1D N4A single 072 C2A C2B single 072 C2A N3A single 072 C2A H2A single 072 C2B C2C single 072 C2B H2B1 single 072 C2B H2B2 single 072 C2C C2D single 072 C2C H2C1 single 072 C2C H2C2 single 072 C2D C2E single 072 C2D H2D1 single 072 C2D H2D2 single 072 C2E C2F single 072 C2E H2E1 single 072 C2E H2E2 single 072 C2F C2G single 072 C2F H2F1 single 072 C2F H2F2 single 072 C2G C2H single 072 C2G H2G1 single 072 C2G H2G2 single 072 C2H H2H1 single 072 C2H H2H2 single 072 C2H H2H3 single 072 N3A C3B single 072 C3B C3C single 072 C3B H3B1 single 072 C3B H3B2 single 072 C3C C3D single 072 C3C H3C1 single 072 C3C H3C2 single 072 C3D C3E single 072 C3D H3D1 single 072 C3D H3D2 single 072 C3E C3F single 072 C3E H3E1 single 072 C3E H3E2 single 072 C3F C3G double 072 C3F C3H single 072 C3G C3I single 072 C3G H3G single 072 C3H C3J double 072 C3H H3H single 072 C3I C3K double 072 C3I H3I single 072 C3J C3K single 072 C3J H3J single 072 C3K C3L single 072 C3L O3M single 072 C3L O3N double 072 O3M HOM3 single 072 N4A C4B single 072 N4A C5B single 072 C4B C4C single 072 C4B H4B1 single 072 C4B H4B2 single 072 C4C C4E double 072 C4C C4D single 072 C4E C4G single 072 C4E H4E single 072 C4D C4F double 072 C4D H4D single 072 C4G C4H double 072 C4G H4G single 072 C4F C4H single 072 C4F H4F single 072 C4H H4H single 072 C5B C5C single 072 C5B H5B1 single 072 C5B H5B2 single 072 C5C C5D double 072 C5C C5E single 072 C5D C5F single 072 C5D H5D single 072 C5E C5G double 072 C5E H5E single 072 C5F C5H double 072 C5F H5F single 072 C5G C5H single 072 C5G H5G single 072 C5H H5H single # data_comp_100 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 100 N1 N . 0.000 100 N3 N . 0.000 100 C3 C . 0.000 100 N4 N . 0.000 100 N2 N . 0.000 100 C8 C . 0.000 100 C9 C . 0.000 100 O1 O . 0.000 100 C1 C . 0.000 100 C2 C . 0.000 100 C10 C . 0.000 100 C4 C . 0.000 100 C5 C . 0.000 100 C6 C . 0.000 100 C7 C . 0.000 100 C12 C . 0.000 100 N9 N . 0.000 100 C11 C . 0.000 100 O2 O . 0.000 100 CL1 CL . 0.000 100 H1 H . 0.000 100 H6 H . 0.000 100 H10 H . 0.000 100 HN9 H . 0.000 100 H12 H . 0.000 100 H9 H . 0.000 100 HO1 H . 0.000 100 HN1 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 100 N1 N3 single 100 N1 N2 single 100 N1 HN1 single 100 N3 C3 double 100 C3 N4 single 100 C3 C8 single 100 N4 N2 double 100 C8 C9 double 100 C8 O1 single 100 C9 C11 single 100 C9 H9 single 100 O1 HO1 single 100 C1 C2 double 100 C1 C6 single 100 C1 H1 single 100 C2 C10 single 100 C2 CL1 single 100 C10 C4 double 100 C10 H10 single 100 C4 C5 single 100 C4 C7 single 100 C5 C6 double 100 C5 N9 single 100 C6 H6 single 100 C7 C12 double 100 C7 C11 single 100 C12 N9 single 100 C12 H12 single 100 N9 HN9 single 100 C11 O2 double # data_comp_101 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 101 P P . 0.000 101 O1P O . 0.000 101 O2P O . 0.000 101 O3P O . 0.000 101 O5* O . 0.000 101 C5* C . 0.000 101 C4* C . 0.000 101 O4* O . 0.000 101 C3* C . 0.000 101 O3* O . 0.000 101 C2* C . 0.000 101 C1* C . 0.000 101 N9 N . 0.000 101 C8 C . 0.000 101 N7 N . 0.000 101 C5 C . 0.000 101 C6 C . 0.000 101 N6 N . 0.000 101 N1 N . 0.000 101 C2 C . 0.000 101 N3 N . 0.000 101 C4 C . 0.000 101 HOP2 H . 0.000 101 HOP3 H . 0.000 101 H5*1 H . 0.000 101 H5*2 H . 0.000 101 H4* H . 0.000 101 H3* H . 0.000 101 HO5* H . 0.000 101 H2*1 H . 0.000 101 H2*2 H . 0.000 101 H1* H . 0.000 101 H8 H . 0.000 101 H2 H . 0.000 101 HN61 H . 0.000 101 HN62 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 101 P O1P double 101 P O2P single 101 P O3P single 101 P O3* single 101 O2P HOP2 single 101 O3P HOP3 single 101 O5* HO5* single 101 O5* C5* single 101 C5* C4* single 101 C5* H5*1 single 101 C5* H5*2 single 101 C4* O4* single 101 C4* C3* single 101 C4* H4* single 101 O4* C1* single 101 C3* O3* single 101 C3* C2* single 101 C3* H3* single 101 C2* C1* single 101 C2* H2*1 single 101 C2* H2*2 single 101 C1* N9 single 101 C1* H1* single 101 N9 C8 single 101 N9 C4 single 101 C8 N7 double 101 C8 H8 single 101 N7 C5 single 101 C5 C6 single 101 C5 C4 double 101 C6 N6 single 101 C6 N1 double 101 N6 HN61 single 101 N6 HN62 single 101 N1 C2 single 101 C2 N3 double 101 C2 H2 single 101 N3 C4 single # data_comp_102 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 102 PG P . 0.000 102 S1G S . 0.000 102 O2G O . 0.000 102 O3G O . 0.000 102 O3B O . 0.000 102 PB P . 0.000 102 O1B O . 0.000 102 O2B O . 0.000 102 O3A O . 0.000 102 PA P . 0.000 102 O1A O . 0.000 102 O2A O . 0.000 102 O5* O . 0.000 102 C5* C . 0.000 102 C4* C . 0.000 102 O4* O . 0.000 102 C3* C . 0.000 102 O3* O . 0.000 102 C2* C . 0.000 102 O2* O . 0.000 102 C1* C . 0.000 102 N9 N . 0.000 102 C8 C . 0.000 102 N7 N . 0.000 102 C5 C . 0.000 102 C6 C . 0.000 102 O6 O . 0.000 102 N1 N . 0.000 102 C2 C . 0.000 102 N2 N . 0.000 102 N3 N . 0.000 102 C4 C . 0.000 102 HOG2 H . 0.000 102 HOG3 H . 0.000 102 HOB2 H . 0.000 102 HOA2 H . 0.000 102 H5*1 H . 0.000 102 H5*2 H . 0.000 102 H4* H . 0.000 102 H3* H . 0.000 102 HO3* H . 0.000 102 H2* H . 0.000 102 HO2* H . 0.000 102 H1* H . 0.000 102 H8 H . 0.000 102 HN1 H . 0.000 102 HN21 H . 0.000 102 HN22 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 102 PG S1G double 102 PG O2G single 102 PG O3G single 102 PG O3B single 102 O2G HOG2 single 102 O3G HOG3 single 102 O3B PB single 102 PB O1B double 102 PB O2B single 102 PB O3A single 102 O2B HOB2 single 102 O3A PA single 102 PA O1A double 102 PA O2A single 102 PA O5* single 102 O2A HOA2 single 102 O5* C5* single 102 C5* C4* single 102 C5* H5*1 single 102 C5* H5*2 single 102 C4* O4* single 102 C4* C3* single 102 C4* H4* single 102 O4* C1* single 102 C3* O3* single 102 C3* C2* single 102 C3* H3* single 102 O3* HO3* single 102 C2* O2* single 102 C2* C1* single 102 C2* H2* single 102 O2* HO2* single 102 C1* N9 single 102 C1* H1* single 102 N9 C8 single 102 N9 C4 single 102 C8 N7 double 102 C8 H8 single 102 N7 C5 single 102 C5 C6 single 102 C5 C4 double 102 C6 O6 double 102 C6 N1 single 102 N1 C2 single 102 N1 HN1 single 102 C2 N2 single 102 C2 N3 double 102 N2 HN21 single 102 N2 HN22 single 102 N3 C4 single # data_comp_103 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 103 P P . 0.000 103 O1P O . 0.000 103 O2P O . 0.000 103 O3P O . 0.000 103 C5* C . 0.000 103 C4* C . 0.000 103 O4* O . 0.000 103 C3* C . 0.000 103 O3* O . 0.000 103 C2* C . 0.000 103 C1* C . 0.000 103 N9 N . 0.000 103 C8 C . 0.000 103 N7 N . 0.000 103 C5 C . 0.000 103 C6 C . 0.000 103 N6 N . 0.000 103 N1 N . 0.000 103 C2 C . 0.000 103 N3 N . 0.000 103 C4 C . 0.000 103 HOP2 H . 0.000 103 HOP3 H . 0.000 103 H5*1 H . 0.000 103 H5*2 H . 0.000 103 H5*3 H . 0.000 103 H4* H . 0.000 103 H3* H . 0.000 103 H2*1 H . 0.000 103 H2*2 H . 0.000 103 H1* H . 0.000 103 H8 H . 0.000 103 H2 H . 0.000 103 HN61 H . 0.000 103 HN62 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 103 P O1P double 103 P O2P single 103 P O3P single 103 P O3* single 103 O2P HOP2 single 103 O3P HOP3 single 103 C5* C4* single 103 C5* H5*1 single 103 C5* H5*2 single 103 C5* H5*3 single 103 C4* O4* single 103 C4* C3* single 103 C4* H4* single 103 O4* C1* single 103 C3* O3* single 103 C3* C2* single 103 C3* H3* single 103 C2* C1* single 103 C2* H2*1 single 103 C2* H2*2 single 103 C1* N9 single 103 C1* H1* single 103 N9 C8 single 103 N9 C4 single 103 C8 N7 double 103 C8 H8 single 103 N7 C5 single 103 C5 C6 single 103 C5 C4 double 103 C6 N6 single 103 C6 N1 double 103 N6 HN61 single 103 N6 HN62 single 103 N1 C2 single 103 C2 N3 double 103 C2 H2 single 103 N3 C4 single # data_comp_104 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 104 N1 N . 0.000 104 C2 C . 0.000 104 C3 C . 0.000 104 N4 N . 0.000 104 C5 C . 0.000 104 C6 C . 0.000 104 N7 N . 0.000 104 C8 C . 0.000 104 C9 C . 0.000 104 N10 N . 0.000 104 H11 H . 0.000 104 H12 H . 0.000 104 H101 H . 0.000 104 H102 H . 0.000 104 HN4 H . 0.000 104 HN7 H . 0.000 104 H21 H . 0.000 104 H22 H . 0.000 104 H31 H . 0.000 104 H32 H . 0.000 104 H51 H . 0.000 104 H52 H . 0.000 104 H61 H . 0.000 104 H62 H . 0.000 104 H81 H . 0.000 104 H82 H . 0.000 104 H91 H . 0.000 104 H92 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 104 N1 C2 single 104 N1 H11 single 104 N1 H12 single 104 C2 C3 single 104 C2 H21 single 104 C2 H22 single 104 C3 N4 single 104 C3 H31 single 104 C3 H32 single 104 N4 C5 single 104 N4 HN4 single 104 C5 C6 single 104 C5 H51 single 104 C5 H52 single 104 C6 N7 single 104 C6 H61 single 104 C6 H62 single 104 N7 C8 single 104 N7 HN7 single 104 C8 C9 single 104 C8 H81 single 104 C8 H82 single 104 C9 N10 single 104 C9 H91 single 104 C9 H92 single 104 N10 H101 single 104 N10 H102 single # data_comp_13P # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 13P P P . 0.000 13P O1P O . 0.000 13P O2P O . 0.000 13P O3P O . 0.000 13P O1 O . 0.000 13P C1 C . 0.000 13P C2 C . 0.000 13P O2 O . 0.000 13P C3 C . 0.000 13P O3 O . 0.000 13P HOP2 H . 0.000 13P HOP3 H . 0.000 13P H11 H . 0.000 13P H12 H . 0.000 13P H31 H . 0.000 13P H32 H . 0.000 13P HO3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 13P P O1 single 13P P O1P double 13P P O2P single 13P P O3P single 13P O2P HOP2 single 13P O3P HOP3 single 13P O1 C1 single 13P C1 C2 single 13P C1 H11 single 13P C1 H12 single 13P C2 C3 single 13P C2 O2 double 13P C3 O3 single 13P C3 H31 single 13P C3 H32 single 13P O3 HO3 single # data_comp_146 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 146 C1 C . 0.000 146 C2 C . 0.000 146 C3 C . 0.000 146 C4 C . 0.000 146 C5 C . 0.000 146 C6 C . 0.000 146 C7 C . 0.000 146 C20 C . 0.000 146 C21 C . 0.000 146 C22 C . 0.000 146 C23 C . 0.000 146 C24 C . 0.000 146 C25 C . 0.000 146 C26 C . 0.000 146 C27 C . 0.000 146 C9 C . 0.000 146 C11 C . 0.000 146 C13 C . 0.000 146 C14 C . 0.000 146 C28 C . 0.000 146 C29 C . 0.000 146 C31 C . 0.000 146 C32 C . 0.000 146 C33 C . 0.000 146 C34 C . 0.000 146 C35 C . 0.000 146 C36 C . 0.000 146 C37 C . 0.000 146 C61 C . 0.000 146 C62 C . 0.000 146 C63 C . 0.000 146 C64 C . 0.000 146 C65 C . 0.000 146 C66 C . 0.000 146 C67 C . 0.000 146 C70 C . 0.000 146 C71 C . 0.000 146 C72 C . 0.000 146 C73 C . 0.000 146 C74 C . 0.000 146 C75 C . 0.000 146 C76 C . 0.000 146 C77 C . 0.000 146 C15 C . 0.000 146 C8 C . 0.000 146 C10 C . 0.000 146 C12 C . 0.000 146 C78 C . 0.000 146 C79 C . 0.000 146 N2 N . 0.000 146 N7 N . 0.000 146 N26 N . 0.000 146 N3 N . 0.000 146 N27 N . 0.000 146 N76 N . 0.000 146 N1 N . 0.000 146 N77 N . 0.000 146 O1 O . 0.000 146 O4 O . 0.000 146 O5 O . 0.000 146 O26 O . 0.000 146 O76 O . 0.000 146 H21 H . 0.000 146 H22 H . 0.000 146 H3 H . 0.000 146 H4 H . 0.000 146 H5 H . 0.000 146 H6 H . 0.000 146 H71 H . 0.000 146 H72 H . 0.000 146 H_21 H . 0.000 146 H23 H . 0.000 146 H24 H . 0.000 146 H25 H . 0.000 146 H9 H . 0.000 146 H11 H . 0.000 146 H13 H . 0.000 146 H14 H . 0.000 146 H311 H . 0.000 146 H312 H . 0.000 146 H33 H . 0.000 146 H34 H . 0.000 146 H35 H . 0.000 146 H36 H . 0.000 146 H37 H . 0.000 146 H611 H . 0.000 146 H612 H . 0.000 146 H63 H . 0.000 146 H64 H . 0.000 146 H65 H . 0.000 146 H66 H . 0.000 146 H67 H . 0.000 146 H_71 H . 0.000 146 H73 H . 0.000 146 H74 H . 0.000 146 H75 H . 0.000 146 H15 H . 0.000 146 H8 H . 0.000 146 H10 H . 0.000 146 H12 H . 0.000 146 HN6 H . 0.000 146 HN3 H . 0.000 146 HN7 H . 0.000 146 HN77 H . 0.000 146 HO4 H . 0.000 146 HO5 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 146 C1 N2 single 146 C1 N7 single 146 C1 O1 double 146 C2 N2 single 146 C2 C20 single 146 C2 H21 single 146 C2 H22 single 146 C3 N2 single 146 C3 C4 single 146 C3 C31 single 146 C3 H3 single 146 C4 C5 single 146 C4 O4 single 146 C4 H4 single 146 C5 C6 single 146 C5 O5 single 146 C5 H5 single 146 C6 N7 single 146 C6 C61 single 146 C6 H6 single 146 C7 N7 single 146 C7 C70 single 146 C7 H71 single 146 C7 H72 single 146 C20 C21 double 146 C20 C25 single 146 C21 C22 single 146 C21 H_21 single 146 C22 C23 double 146 C22 C26 single 146 C23 C24 single 146 C23 H23 single 146 C24 C25 double 146 C24 H24 single 146 C25 H25 single 146 C26 N26 single 146 C26 O26 double 146 C27 N26 single 146 C27 N27 double 146 C27 N3 single 146 C9 C29 double 146 C9 C11 single 146 C9 H9 single 146 C11 C13 double 146 C11 H11 single 146 C13 C14 single 146 C13 H13 single 146 C14 C28 double 146 C14 H14 single 146 C28 N27 single 146 C28 C29 single 146 C29 N3 single 146 C31 C32 single 146 C31 H311 single 146 C31 H312 single 146 C32 C33 double 146 C32 C37 single 146 C33 C34 single 146 C33 H33 single 146 C34 C35 double 146 C34 H34 single 146 C35 C36 single 146 C35 H35 single 146 C36 C37 double 146 C36 H36 single 146 C37 H37 single 146 C61 C62 single 146 C61 H611 single 146 C61 H612 single 146 C62 C63 double 146 C62 C67 single 146 C63 C64 single 146 C63 H63 single 146 C64 C65 double 146 C64 H64 single 146 C65 C66 single 146 C65 H65 single 146 C66 C67 double 146 C66 H66 single 146 C67 H67 single 146 C70 C71 double 146 C70 C75 single 146 C71 C72 single 146 C71 H_71 single 146 C72 C73 double 146 C72 C76 single 146 C73 C74 single 146 C73 H73 single 146 C74 C75 double 146 C74 H74 single 146 C75 H75 single 146 C76 N76 single 146 C76 O76 double 146 C77 N76 single 146 C77 N1 double 146 C77 N77 single 146 C15 C8 double 146 C15 C79 single 146 C15 H15 single 146 C8 C10 single 146 C8 H8 single 146 C10 C12 double 146 C10 H10 single 146 C12 C78 single 146 C12 H12 single 146 C78 N77 single 146 C78 C79 double 146 C79 N1 single 146 N26 HN6 single 146 N3 HN3 single 146 N76 HN7 single 146 N77 HN77 single 146 O4 HO4 single 146 O5 HO5 single # data_comp_15P # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 15P OXT O . 0.000 15P C1 C . 0.000 15P C2 C . 0.000 15P O1 O . 0.000 15P C3 C . 0.000 15P C4 C . 0.000 15P O2 O . 0.000 15P C5 C . 0.000 15P C6 C . 0.000 15P O3 O . 0.000 15P C7 C . 0.000 15P C8 C . 0.000 15P O4 O . 0.000 15P C9 C . 0.000 15P C10 C . 0.000 15P O5 O . 0.000 15P C11 C . 0.000 15P C12 C . 0.000 15P O6 O . 0.000 15P C13 C . 0.000 15P C14 C . 0.000 15P O7 O . 0.000 15P C15 C . 0.000 15P C16 C . 0.000 15P O8 O . 0.000 15P C17 C . 0.000 15P C18 C . 0.000 15P O9 O . 0.000 15P C19 C . 0.000 15P C20 C . 0.000 15P O10 O . 0.000 15P C21 C . 0.000 15P C22 C . 0.000 15P O11 O . 0.000 15P C23 C . 0.000 15P C24 C . 0.000 15P O12 O . 0.000 15P C25 C . 0.000 15P C26 C . 0.000 15P O13 O . 0.000 15P C27 C . 0.000 15P C28 C . 0.000 15P O14 O . 0.000 15P C29 C . 0.000 15P C30 C . 0.000 15P O15 O . 0.000 15P C31 C . 0.000 15P C32 C . 0.000 15P O16 O . 0.000 15P C33 C . 0.000 15P C34 C . 0.000 15P O17 O . 0.000 15P C35 C . 0.000 15P C36 C . 0.000 15P O18 O . 0.000 15P C37 C . 0.000 15P C38 C . 0.000 15P O19 O . 0.000 15P C39 C . 0.000 15P C40 C . 0.000 15P O20 O . 0.000 15P C41 C . 0.000 15P C42 C . 0.000 15P O21 O . 0.000 15P C43 C . 0.000 15P C44 C . 0.000 15P O22 O . 0.000 15P C45 C . 0.000 15P C46 C . 0.000 15P O23 O . 0.000 15P C47 C . 0.000 15P C48 C . 0.000 15P O24 O . 0.000 15P C49 C . 0.000 15P C50 C . 0.000 15P O25 O . 0.000 15P C51 C . 0.000 15P C52 C . 0.000 15P O26 O . 0.000 15P C53 C . 0.000 15P C54 C . 0.000 15P O27 O . 0.000 15P C55 C . 0.000 15P C56 C . 0.000 15P O28 O . 0.000 15P C57 C . 0.000 15P C58 C . 0.000 15P O29 O . 0.000 15P C59 C . 0.000 15P C60 C . 0.000 15P O30 O . 0.000 15P C61 C . 0.000 15P C62 C . 0.000 15P O31 O . 0.000 15P C63 C . 0.000 15P C64 C . 0.000 15P O32 O . 0.000 15P C65 C . 0.000 15P C66 C . 0.000 15P O33 O . 0.000 15P C67 C . 0.000 15P C68 C . 0.000 15P O34 O . 0.000 15P CM C . 0.000 15P HXT H . 0.000 15P H11 H . 0.000 15P H21 H . 0.000 15P H12 H . 0.000 15P H22 H . 0.000 15P H13 H . 0.000 15P H23 H . 0.000 15P H14 H . 0.000 15P H24 H . 0.000 15P H15 H . 0.000 15P H25 H . 0.000 15P H16 H . 0.000 15P H26 H . 0.000 15P H17 H . 0.000 15P H27 H . 0.000 15P H18 H . 0.000 15P H28 H . 0.000 15P H19 H . 0.000 15P H29 H . 0.000 15P H101 H . 0.000 15P H102 H . 0.000 15P H111 H . 0.000 15P H112 H . 0.000 15P H121 H . 0.000 15P H122 H . 0.000 15P H131 H . 0.000 15P H132 H . 0.000 15P H141 H . 0.000 15P H142 H . 0.000 15P H151 H . 0.000 15P H152 H . 0.000 15P H161 H . 0.000 15P H162 H . 0.000 15P H171 H . 0.000 15P H172 H . 0.000 15P H181 H . 0.000 15P H182 H . 0.000 15P H191 H . 0.000 15P H192 H . 0.000 15P H201 H . 0.000 15P H202 H . 0.000 15P H211 H . 0.000 15P H212 H . 0.000 15P H221 H . 0.000 15P H222 H . 0.000 15P H231 H . 0.000 15P H232 H . 0.000 15P H241 H . 0.000 15P H242 H . 0.000 15P H251 H . 0.000 15P H252 H . 0.000 15P H261 H . 0.000 15P H262 H . 0.000 15P H271 H . 0.000 15P H272 H . 0.000 15P H281 H . 0.000 15P H282 H . 0.000 15P H291 H . 0.000 15P H292 H . 0.000 15P H301 H . 0.000 15P H302 H . 0.000 15P H311 H . 0.000 15P H312 H . 0.000 15P H321 H . 0.000 15P H322 H . 0.000 15P H331 H . 0.000 15P H332 H . 0.000 15P H341 H . 0.000 15P H342 H . 0.000 15P H351 H . 0.000 15P H352 H . 0.000 15P H361 H . 0.000 15P H362 H . 0.000 15P H371 H . 0.000 15P H372 H . 0.000 15P H381 H . 0.000 15P H382 H . 0.000 15P H391 H . 0.000 15P H392 H . 0.000 15P H401 H . 0.000 15P H402 H . 0.000 15P H411 H . 0.000 15P H412 H . 0.000 15P H421 H . 0.000 15P H422 H . 0.000 15P H431 H . 0.000 15P H432 H . 0.000 15P H441 H . 0.000 15P H442 H . 0.000 15P H451 H . 0.000 15P H452 H . 0.000 15P H461 H . 0.000 15P H462 H . 0.000 15P H471 H . 0.000 15P H472 H . 0.000 15P H481 H . 0.000 15P H482 H . 0.000 15P H491 H . 0.000 15P H492 H . 0.000 15P H501 H . 0.000 15P H502 H . 0.000 15P H511 H . 0.000 15P H512 H . 0.000 15P H521 H . 0.000 15P H522 H . 0.000 15P H531 H . 0.000 15P H532 H . 0.000 15P H541 H . 0.000 15P H542 H . 0.000 15P H551 H . 0.000 15P H552 H . 0.000 15P H561 H . 0.000 15P H562 H . 0.000 15P H571 H . 0.000 15P H572 H . 0.000 15P H581 H . 0.000 15P H582 H . 0.000 15P H591 H . 0.000 15P H592 H . 0.000 15P H601 H . 0.000 15P H602 H . 0.000 15P H611 H . 0.000 15P H612 H . 0.000 15P H621 H . 0.000 15P H622 H . 0.000 15P H631 H . 0.000 15P H632 H . 0.000 15P H641 H . 0.000 15P H642 H . 0.000 15P H651 H . 0.000 15P H652 H . 0.000 15P H661 H . 0.000 15P H662 H . 0.000 15P H671 H . 0.000 15P H672 H . 0.000 15P H681 H . 0.000 15P H682 H . 0.000 15P HCM1 H . 0.000 15P HCM2 H . 0.000 15P HCM3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 15P OXT C1 single 15P OXT HXT single 15P C1 C2 single 15P C1 H11 single 15P C1 H21 single 15P C2 O1 single 15P C2 H12 single 15P C2 H22 single 15P O1 C3 single 15P C3 C4 single 15P C3 H13 single 15P C3 H23 single 15P C4 O2 single 15P C4 H14 single 15P C4 H24 single 15P O2 C5 single 15P C5 C6 single 15P C5 H15 single 15P C5 H25 single 15P C6 O3 single 15P C6 H16 single 15P C6 H26 single 15P O3 C7 single 15P C7 C8 single 15P C7 H17 single 15P C7 H27 single 15P C8 O4 single 15P C8 H18 single 15P C8 H28 single 15P O4 C9 single 15P C9 C10 single 15P C9 H19 single 15P C9 H29 single 15P C10 O5 single 15P C10 H101 single 15P C10 H102 single 15P O5 C11 single 15P C11 C12 single 15P C11 H111 single 15P C11 H112 single 15P C12 O6 single 15P C12 H121 single 15P C12 H122 single 15P O6 C13 single 15P C13 C14 single 15P C13 H131 single 15P C13 H132 single 15P C14 O7 single 15P C14 H141 single 15P C14 H142 single 15P O7 C15 single 15P C15 C16 single 15P C15 H151 single 15P C15 H152 single 15P C16 O8 single 15P C16 H161 single 15P C16 H162 single 15P O8 C17 single 15P C17 C18 single 15P C17 H171 single 15P C17 H172 single 15P C18 O9 single 15P C18 H181 single 15P C18 H182 single 15P O9 C19 single 15P C19 C20 single 15P C19 H191 single 15P C19 H192 single 15P C20 O10 single 15P C20 H201 single 15P C20 H202 single 15P O10 C21 single 15P C21 C22 single 15P C21 H211 single 15P C21 H212 single 15P C22 O11 single 15P C22 H221 single 15P C22 H222 single 15P O11 C23 single 15P C23 C24 single 15P C23 H231 single 15P C23 H232 single 15P C24 O12 single 15P C24 H241 single 15P C24 H242 single 15P O12 C25 single 15P C25 C26 single 15P C25 H251 single 15P C25 H252 single 15P C26 O13 single 15P C26 H261 single 15P C26 H262 single 15P O13 C27 single 15P C27 C28 single 15P C27 H271 single 15P C27 H272 single 15P C28 O14 single 15P C28 H281 single 15P C28 H282 single 15P O14 C29 single 15P C29 C30 single 15P C29 H291 single 15P C29 H292 single 15P C30 O15 single 15P C30 H301 single 15P C30 H302 single 15P O15 C31 single 15P C31 C32 single 15P C31 H311 single 15P C31 H312 single 15P C32 O16 single 15P C32 H321 single 15P C32 H322 single 15P O16 C33 single 15P C33 C34 single 15P C33 H331 single 15P C33 H332 single 15P C34 O17 single 15P C34 H341 single 15P C34 H342 single 15P O17 C35 single 15P C35 C36 single 15P C35 H351 single 15P C35 H352 single 15P C36 O18 single 15P C36 H361 single 15P C36 H362 single 15P O18 C37 single 15P C37 C38 single 15P C37 H371 single 15P C37 H372 single 15P C38 O19 single 15P C38 H381 single 15P C38 H382 single 15P O19 C39 single 15P C39 C40 single 15P C39 H391 single 15P C39 H392 single 15P C40 O20 single 15P C40 H401 single 15P C40 H402 single 15P O20 C41 single 15P C41 C42 single 15P C41 H411 single 15P C41 H412 single 15P C42 O21 single 15P C42 H421 single 15P C42 H422 single 15P O21 C43 single 15P C43 C44 single 15P C43 H431 single 15P C43 H432 single 15P C44 O22 single 15P C44 H441 single 15P C44 H442 single 15P O22 C45 single 15P C45 C46 single 15P C45 H451 single 15P C45 H452 single 15P C46 O23 single 15P C46 H461 single 15P C46 H462 single 15P O23 C47 single 15P C47 C48 single 15P C47 H471 single 15P C47 H472 single 15P C48 O24 single 15P C48 H481 single 15P C48 H482 single 15P O24 C49 single 15P C49 C50 single 15P C49 H491 single 15P C49 H492 single 15P C50 O25 single 15P C50 H501 single 15P C50 H502 single 15P O25 C51 single 15P C51 C52 single 15P C51 H511 single 15P C51 H512 single 15P C52 O26 single 15P C52 H521 single 15P C52 H522 single 15P O26 C53 single 15P C53 C54 single 15P C53 H531 single 15P C53 H532 single 15P C54 O27 single 15P C54 H541 single 15P C54 H542 single 15P O27 C55 single 15P C55 C56 single 15P C55 H551 single 15P C55 H552 single 15P C56 O28 single 15P C56 H561 single 15P C56 H562 single 15P O28 C57 single 15P C57 C58 single 15P C57 H571 single 15P C57 H572 single 15P C58 O29 single 15P C58 H581 single 15P C58 H582 single 15P O29 C59 single 15P C59 C60 single 15P C59 H591 single 15P C59 H592 single 15P C60 O30 single 15P C60 H601 single 15P C60 H602 single 15P O30 C61 single 15P C61 C62 single 15P C61 H611 single 15P C61 H612 single 15P C62 O31 single 15P C62 H621 single 15P C62 H622 single 15P O31 C63 single 15P C63 C64 single 15P C63 H631 single 15P C63 H632 single 15P C64 O32 single 15P C64 H641 single 15P C64 H642 single 15P O32 C65 single 15P C65 C66 single 15P C65 H651 single 15P C65 H652 single 15P C66 O33 single 15P C66 H661 single 15P C66 H662 single 15P O33 C67 single 15P C67 C68 single 15P C67 H671 single 15P C67 H672 single 15P C68 O34 single 15P C68 H681 single 15P C68 H682 single 15P O34 CM single 15P CM HCM1 single 15P CM HCM2 single 15P CM HCM3 single # data_comp_1AP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 1AP N1 N . 0.000 1AP C2 C . 0.000 1AP C4 C . 0.000 1AP C5 C . 0.000 1AP C6 C . 0.000 1AP C8 C . 0.000 1AP N2 N . 0.000 1AP N3 N . 0.000 1AP N9 N . 0.000 1AP N7 N . 0.000 1AP N6 N . 0.000 1AP P P . 0.000 1AP O1P O . 0.000 1AP O2P O . 0.000 1AP 'O5'' O . 0.000 1AP 'C5'' C . 0.000 1AP 'C4'' C . 0.000 1AP 'O4'' O . 0.000 1AP 'C1'' C . 0.000 1AP 'C2'' C . 0.000 1AP 'C3'' C . 0.000 1AP 'O3'' O . 0.000 1AP O3P O . 0.000 1AP H1P H . 0.000 1AP H3P H . 0.000 1AP H52 H . 0.000 1AP H51 H . 0.000 1AP H4 H . 0.000 1AP HO31 H . 0.000 1AP H31 H . 0.000 1AP H21 H . 0.000 1AP H22 H . 0.000 1AP H11 H . 0.000 1AP H81 H . 0.000 1AP HN61 H . 0.000 1AP HN62 H . 0.000 1AP HN21 H . 0.000 1AP HN22 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 1AP N1 C2 single 1AP N1 C6 double 1AP C2 N2 single 1AP C2 N3 double 1AP C4 C5 double 1AP C4 N3 single 1AP C4 N9 single 1AP C5 C6 single 1AP C5 N7 single 1AP C6 N6 single 1AP C8 N9 single 1AP C8 N7 double 1AP C8 H81 single 1AP N2 HN21 single 1AP N2 HN22 single 1AP N9 'C1'' single 1AP N6 HN61 single 1AP N6 HN62 single 1AP P O1P single 1AP P O2P double 1AP P 'O5'' single 1AP P O3P single 1AP O1P H1P single 1AP 'O5'' 'C5'' single 1AP 'C5'' 'C4'' single 1AP 'C5'' H51 single 1AP 'C5'' H52 single 1AP 'C4'' 'O4'' single 1AP 'C4'' 'C3'' single 1AP 'C4'' H4 single 1AP 'O4'' 'C1'' single 1AP 'C1'' 'C2'' single 1AP 'C1'' H11 single 1AP 'C2'' 'C3'' single 1AP 'C2'' H21 single 1AP 'C2'' H22 single 1AP 'C3'' 'O3'' single 1AP 'C3'' H31 single 1AP 'O3'' HO31 single 1AP O3P H3P single # data_comp_1AR # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 1AR O1 O . 0.000 1AR C1 C . 0.000 1AR C2 C . 0.000 1AR C3 C . 0.000 1AR O3 O . 0.000 1AR CC3 C . 0.000 1AR C4 C . 0.000 1AR O4 O . 0.000 1AR CME C . 0.000 1AR CO4 C . 0.000 1AR OC4 O . 0.000 1AR C5 C . 0.000 1AR O5 O . 0.000 1AR C6 C . 0.000 1AR H1 H . 0.000 1AR HO1 H . 0.000 1AR HO3 H . 0.000 1AR H4 H . 0.000 1AR H5 H . 0.000 1AR H21 H . 0.000 1AR H22 H . 0.000 1AR HM31 H . 0.000 1AR HM32 H . 0.000 1AR HM33 H . 0.000 1AR HM41 H . 0.000 1AR HM42 H . 0.000 1AR HM43 H . 0.000 1AR H61 H . 0.000 1AR H62 H . 0.000 1AR H63 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 1AR O1 C1 single 1AR O1 HO1 single 1AR C1 C2 single 1AR C1 O5 single 1AR C1 H1 single 1AR C2 C3 single 1AR C2 H21 single 1AR C2 H22 single 1AR C3 O3 single 1AR C3 CC3 single 1AR C3 C4 single 1AR O3 HO3 single 1AR CC3 HM31 single 1AR CC3 HM32 single 1AR CC3 HM33 single 1AR C4 O4 single 1AR C4 C5 single 1AR C4 H4 single 1AR O4 CO4 single 1AR CME CO4 single 1AR CME HM41 single 1AR CME HM42 single 1AR CME HM43 single 1AR CO4 OC4 double 1AR C5 O5 single 1AR C5 C6 single 1AR C5 H5 single 1AR C6 H61 single 1AR C6 H62 single 1AR C6 H63 single # data_comp_1BH # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 1BH C1 C . 0.000 1BH C3 C . 0.000 1BH O4 O . 0.000 1BH O5 O . 0.000 1BH C7 C . 0.000 1BH C8 C . 0.000 1BH C9 C . 0.000 1BH C21 C . 0.000 1BH C22 C . 0.000 1BH C24 C . 0.000 1BH N1 N . 0.000 1BH C4 C . 0.000 1BH C41 C . 0.000 1BH C5 C . 0.000 1BH O3 O . 0.000 1BH N2 N . 0.000 1BH CD C . 0.000 1BH C6 C . 0.000 1BH C61 C . 0.000 1BH CG C . 0.000 1BH N3 N . 0.000 1BH C81 C . 0.000 1BH C82 C . 0.000 1BH C83 C . 0.000 1BH C87 C . 0.000 1BH C84 C . 0.000 1BH C86 C . 0.000 1BH C85 C . 0.000 1BH CC C . 0.000 1BH O1 O . 0.000 1BH C26 C . 0.000 1BH C23 C . 0.000 1BH C25 C . 0.000 1BH O2 O . 0.000 1BH H11 H . 0.000 1BH H12 H . 0.000 1BH HO5 H . 0.000 1BH H8 H . 0.000 1BH H9 H . 0.000 1BH H22 H . 0.000 1BH H24 H . 0.000 1BH HN1 H . 0.000 1BH H4 H . 0.000 1BH H411 H . 0.000 1BH H412 H . 0.000 1BH H413 H . 0.000 1BH HD1 H . 0.000 1BH HD2 H . 0.000 1BH H6 H . 0.000 1BH H611 H . 0.000 1BH H612 H . 0.000 1BH HG1 H . 0.000 1BH HG2 H . 0.000 1BH HN3 H . 0.000 1BH H811 H . 0.000 1BH H812 H . 0.000 1BH H83 H . 0.000 1BH H87 H . 0.000 1BH H84 H . 0.000 1BH H86 H . 0.000 1BH H85 H . 0.000 1BH HC1 H . 0.000 1BH HC2 H . 0.000 1BH HC3 H . 0.000 1BH H26 H . 0.000 1BH H23 H . 0.000 1BH H25 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 1BH C1 C21 single 1BH C1 O1 single 1BH C1 H11 single 1BH C1 H12 single 1BH C3 N1 single 1BH C3 O1 single 1BH C3 O2 double 1BH O4 C7 double 1BH O5 C9 single 1BH O5 HO5 single 1BH C7 C6 single 1BH C7 N3 single 1BH C8 C9 single 1BH C8 N3 single 1BH C8 C81 single 1BH C8 H8 single 1BH C9 CC single 1BH C9 H9 single 1BH C21 C22 double 1BH C21 C26 single 1BH C22 C23 single 1BH C22 H22 single 1BH C24 C23 double 1BH C24 C25 single 1BH C24 H24 single 1BH N1 C4 single 1BH N1 HN1 single 1BH C4 C41 single 1BH C4 C5 single 1BH C4 H4 single 1BH C41 H411 single 1BH C41 H412 single 1BH C41 H413 single 1BH C5 O3 double 1BH C5 N2 single 1BH N2 CD single 1BH N2 C6 single 1BH CD CG single 1BH CD HD1 single 1BH CD HD2 single 1BH C6 C61 single 1BH C6 H6 single 1BH C61 CG single 1BH C61 H611 single 1BH C61 H612 single 1BH CG HG1 single 1BH CG HG2 single 1BH N3 HN3 single 1BH C81 C82 single 1BH C81 H811 single 1BH C81 H812 single 1BH C82 C83 double 1BH C82 C87 single 1BH C83 C84 single 1BH C83 H83 single 1BH C87 C86 double 1BH C87 H87 single 1BH C84 C85 double 1BH C84 H84 single 1BH C86 C85 single 1BH C86 H86 single 1BH C85 H85 single 1BH CC HC1 single 1BH CC HC2 single 1BH CC HC3 single 1BH C26 C25 double 1BH C26 H26 single 1BH C23 H23 single 1BH C25 H25 single # data_comp_1C5 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 1C5 C1 C . 0.000 1C5 C2 C . 0.000 1C5 C3 C . 0.000 1C5 C4 C . 0.000 1C5 C5 C . 0.000 1C5 C6 C . 0.000 1C5 C7 C . 0.000 1C5 C8 C . 0.000 1C5 C9 C . 0.000 1C5 C10 C . 0.000 1C5 C11 C . 0.000 1C5 C12 C . 0.000 1C5 C13 C . 0.000 1C5 C14 C . 0.000 1C5 C15 C . 0.000 1C5 C16 C . 0.000 1C5 C17 C . 0.000 1C5 C18 C . 0.000 1C5 C19 C . 0.000 1C5 C20 C . 0.000 1C5 C21 C . 0.000 1C5 C22 C . 0.000 1C5 C23 C . 0.000 1C5 C24 C . 0.000 1C5 C25 C . 0.000 1C5 C26 C . 0.000 1C5 N1 N . 0.000 1C5 N2 N . 0.000 1C5 N3 N . 0.000 1C5 N4 N . 0.000 1C5 O1 O . 0.000 1C5 O2 O . 0.000 1C5 O3 O . 0.000 1C5 O4 O . 0.000 1C5 O5 O . 0.000 1C5 O6 O . 0.000 1C5 O4P O . 0.000 1C5 O1P O . 0.000 1C5 O2P O . 0.000 1C5 O3P O . 0.000 1C5 P P . 0.000 1C5 H11 H . 0.000 1C5 H12 H . 0.000 1C5 H21 H . 0.000 1C5 H22 H . 0.000 1C5 H31 H . 0.000 1C5 H32 H . 0.000 1C5 H4 H . 0.000 1C5 H51 H . 0.000 1C5 H52 H . 0.000 1C5 H61 H . 0.000 1C5 H62 H . 0.000 1C5 H71 H . 0.000 1C5 H72 H . 0.000 1C5 H81 H . 0.000 1C5 H82 H . 0.000 1C5 H9 H . 0.000 1C5 H_12 H . 0.000 1C5 H131 H . 0.000 1C5 H132 H . 0.000 1C5 H141 H . 0.000 1C5 H142 H . 0.000 1C5 H17 H . 0.000 1C5 H181 H . 0.000 1C5 H182 H . 0.000 1C5 H20 H . 0.000 1C5 H_21 H . 0.000 1C5 H23 H . 0.000 1C5 H24 H . 0.000 1C5 H261 H . 0.000 1C5 H262 H . 0.000 1C5 H263 H . 0.000 1C5 HN11 H . 0.000 1C5 HN12 H . 0.000 1C5 HN2 H . 0.000 1C5 HN3 H . 0.000 1C5 HN4 H . 0.000 1C5 HO4 H . 0.000 1C5 HOP2 H . 0.000 1C5 HOP3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 1C5 C1 C2 single 1C5 C1 C6 single 1C5 C1 H11 single 1C5 C1 H12 single 1C5 C2 C3 single 1C5 C2 H21 single 1C5 C2 H22 single 1C5 C3 C4 single 1C5 C3 H31 single 1C5 C3 H32 single 1C5 C4 C5 single 1C5 C4 C7 single 1C5 C4 H4 single 1C5 C5 C6 single 1C5 C5 H51 single 1C5 C5 H52 single 1C5 C6 H61 single 1C5 C6 H62 single 1C5 C7 C8 single 1C5 C7 H71 single 1C5 C7 H72 single 1C5 C8 C9 single 1C5 C8 H81 single 1C5 C8 H82 single 1C5 C9 C10 single 1C5 C9 N2 single 1C5 C9 H9 single 1C5 C10 N1 single 1C5 C10 O1 double 1C5 C11 C12 single 1C5 C11 N2 single 1C5 C11 O2 double 1C5 C12 C13 single 1C5 C12 N3 single 1C5 C12 H_12 single 1C5 C13 C14 single 1C5 C13 H131 single 1C5 C13 H132 single 1C5 C14 C15 single 1C5 C14 H141 single 1C5 C14 H142 single 1C5 C15 O3 double 1C5 C15 O4 single 1C5 C16 C17 single 1C5 C16 N3 single 1C5 C16 O5 double 1C5 C17 C18 single 1C5 C17 N4 single 1C5 C17 H17 single 1C5 C18 C19 single 1C5 C18 H181 single 1C5 C18 H182 single 1C5 C19 C20 double 1C5 C19 C24 single 1C5 C20 C21 single 1C5 C20 H20 single 1C5 C21 C22 double 1C5 C21 H_21 single 1C5 C22 C23 single 1C5 C22 O4P single 1C5 C23 C24 double 1C5 C23 H23 single 1C5 C24 H24 single 1C5 C25 C26 single 1C5 C25 N4 single 1C5 C25 O6 double 1C5 C26 H261 single 1C5 C26 H262 single 1C5 C26 H263 single 1C5 N1 HN11 single 1C5 N1 HN12 single 1C5 N2 HN2 single 1C5 N3 HN3 single 1C5 N4 HN4 single 1C5 O4 HO4 single 1C5 O4P P single 1C5 O1P P double 1C5 O2P P single 1C5 O2P HOP2 single 1C5 O3P P single 1C5 O3P HOP3 single # data_comp_1CU # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 1CU CU CU . 2.000 1CU O1 O . 0.000 1CU HO11 H . 0.000 1CU HO12 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 1CU CU O1 single 1CU O1 HO11 single 1CU O1 HO12 single # data_comp_1DA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 1DA O5* O . 0.000 1DA C5* C . 0.000 1DA C4* C . 0.000 1DA O4* O . 0.000 1DA C3* C . 0.000 1DA O3* O . 0.000 1DA C2* C . 0.000 1DA O2* O . 0.000 1DA C1* C . 0.000 1DA N9 N . 0.000 1DA C8 C . 0.000 1DA N7 N . 0.000 1DA C5 C . 0.000 1DA C6 C . 0.000 1DA N6 N . 0.000 1DA C1 C . 0.000 1DA C2 C . 0.000 1DA N3 N . 0.000 1DA C4 C . 0.000 1DA H1* H . 0.000 1DA H2* H . 0.000 1DA H3* H . 0.000 1DA H4* H . 0.000 1DA H5*1 H . 0.000 1DA H5*2 H . 0.000 1DA HO2* H . 0.000 1DA HO3* H . 0.000 1DA HO5* H . 0.000 1DA H8 H . 0.000 1DA HN61 H . 0.000 1DA HN62 H . 0.000 1DA H1 H . 0.000 1DA H2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 1DA O5* C5* single 1DA O5* HO5* single 1DA C5* C4* single 1DA C5* H5*1 single 1DA C5* H5*2 single 1DA C4* O4* single 1DA C4* C3* single 1DA C4* H4* single 1DA O4* C1* single 1DA C3* O3* single 1DA C3* C2* single 1DA C3* H3* single 1DA O3* HO3* single 1DA C2* O2* single 1DA C2* C1* single 1DA C2* H2* single 1DA O2* HO2* single 1DA C1* N9 single 1DA C1* H1* single 1DA N9 C8 single 1DA N9 C4 single 1DA C8 N7 double 1DA C8 H8 single 1DA N7 C5 single 1DA C5 C6 single 1DA C5 C4 double 1DA C6 N6 single 1DA C6 C1 double 1DA N6 HN61 single 1DA N6 HN62 single 1DA C1 C2 single 1DA C1 H1 single 1DA C2 N3 double 1DA C2 H2 single 1DA N3 C4 single # data_comp_1GL # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 1GL O1 O . 0.000 1GL C1 C . 0.000 1GL C2 C . 0.000 1GL C3 C . 0.000 1GL O3 O . 0.000 1GL C4 C . 0.000 1GL O4 O . 0.000 1GL CME C . 0.000 1GL C5 C . 0.000 1GL O5 O . 0.000 1GL C6 C . 0.000 1GL HO1 H . 0.000 1GL H1 H . 0.000 1GL HO3 H . 0.000 1GL H3 H . 0.000 1GL H4 H . 0.000 1GL H5 H . 0.000 1GL H21 H . 0.000 1GL H22 H . 0.000 1GL HM41 H . 0.000 1GL HM42 H . 0.000 1GL HM43 H . 0.000 1GL H61 H . 0.000 1GL H62 H . 0.000 1GL H63 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 1GL O1 C1 single 1GL O1 HO1 single 1GL C1 C2 single 1GL C1 O5 single 1GL C1 H1 single 1GL C2 C3 single 1GL C2 H21 single 1GL C2 H22 single 1GL C3 O3 single 1GL C3 C4 single 1GL C3 H3 single 1GL O3 HO3 single 1GL C4 O4 single 1GL C4 C5 single 1GL C4 H4 single 1GL O4 CME single 1GL CME HM41 single 1GL CME HM42 single 1GL CME HM43 single 1GL C5 O5 single 1GL C5 C6 single 1GL C5 H5 single 1GL C6 H61 single 1GL C6 H62 single 1GL C6 H63 single # data_comp_1GN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 1GN C2 C . 0.000 1GN C3 C . 0.000 1GN C4 C . 0.000 1GN O5 O . 0.000 1GN C1 C . 0.000 1GN O1 O . 0.000 1GN N2 N . 0.000 1GN O3 O . 0.000 1GN O4 O . 0.000 1GN C5 C . 0.000 1GN C6 C . 0.000 1GN O6 O . 0.000 1GN H2 H . 0.000 1GN H3 H . 0.000 1GN H4 H . 0.000 1GN H1 H . 0.000 1GN HO1 H . 0.000 1GN HN21 H . 0.000 1GN HN22 H . 0.000 1GN HO3 H . 0.000 1GN HO4 H . 0.000 1GN H5 H . 0.000 1GN H61 H . 0.000 1GN H62 H . 0.000 1GN HO6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 1GN C2 C3 single 1GN C2 C1 single 1GN C2 N2 single 1GN C2 H2 single 1GN C3 C4 single 1GN C3 O3 single 1GN C3 H3 single 1GN C4 O4 single 1GN C4 C5 single 1GN C4 H4 single 1GN O5 C1 single 1GN O5 C5 single 1GN C1 O1 single 1GN C1 H1 single 1GN O1 HO1 single 1GN N2 HN21 single 1GN N2 HN22 single 1GN O3 HO3 single 1GN O4 HO4 single 1GN C5 C6 single 1GN C5 H5 single 1GN C6 O6 single 1GN C6 H61 single 1GN C6 H62 single 1GN O6 HO6 single # data_comp_1IN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 1IN C1 C . 0.000 1IN C2 C . 0.000 1IN C3 C . 0.000 1IN O4 O . 0.000 1IN O5 O . 0.000 1IN C7 C . 0.000 1IN C8 C . 0.000 1IN C9 C . 0.000 1IN C10 C . 0.000 1IN C11 C . 0.000 1IN C12 C . 0.000 1IN C13 C . 0.000 1IN C14 C . 0.000 1IN C15 C . 0.000 1IN C16 C . 0.000 1IN C19 C . 0.000 1IN C20 C . 0.000 1IN C21 C . 0.000 1IN C22 C . 0.000 1IN C24 C . 0.000 1IN C27 C . 0.000 1IN C30 C . 0.000 1IN C31 C . 0.000 1IN C32 C . 0.000 1IN C33 C . 0.000 1IN C34 C . 0.000 1IN C35 C . 0.000 1IN N1 N . 0.000 1IN O1 O . 0.000 1IN N2 N . 0.000 1IN C4 C . 0.000 1IN C5 C . 0.000 1IN C6 C . 0.000 1IN N3 N . 0.000 1IN O2 O . 0.000 1IN C17 C . 0.000 1IN C18 C . 0.000 1IN O3 O . 0.000 1IN N4 N . 0.000 1IN C23 C . 0.000 1IN C25 C . 0.000 1IN C29 C . 0.000 1IN C26 C . 0.000 1IN C28 C . 0.000 1IN N5 N . 0.000 1IN H11 H . 0.000 1IN H12 H . 0.000 1IN H2 H . 0.000 1IN HO4 H . 0.000 1IN H71 H . 0.000 1IN H72 H . 0.000 1IN H73 H . 0.000 1IN H81 H . 0.000 1IN H82 H . 0.000 1IN H91 H . 0.000 1IN H92 H . 0.000 1IN H101 H . 0.000 1IN H102 H . 0.000 1IN H_11 H . 0.000 1IN H121 H . 0.000 1IN H122 H . 0.000 1IN H13 H . 0.000 1IN H141 H . 0.000 1IN H142 H . 0.000 1IN H16 H . 0.000 1IN H19 H . 0.000 1IN H20 H . 0.000 1IN H22 H . 0.000 1IN H241 H . 0.000 1IN H242 H . 0.000 1IN H271 H . 0.000 1IN H272 H . 0.000 1IN H30 H . 0.000 1IN H32 H . 0.000 1IN H33 H . 0.000 1IN H34 H . 0.000 1IN H35 H . 0.000 1IN HN2 H . 0.000 1IN H51 H . 0.000 1IN H52 H . 0.000 1IN H53 H . 0.000 1IN H61 H . 0.000 1IN H62 H . 0.000 1IN H63 H . 0.000 1IN HO2 H . 0.000 1IN H17 H . 0.000 1IN H18 H . 0.000 1IN HN4 H . 0.000 1IN H23 H . 0.000 1IN H251 H . 0.000 1IN H252 H . 0.000 1IN H291 H . 0.000 1IN H292 H . 0.000 1IN H293 H . 0.000 1IN H261 H . 0.000 1IN H262 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 1IN C1 C2 single 1IN C1 N1 single 1IN C1 H11 single 1IN C1 H12 single 1IN C2 C3 single 1IN C2 N3 single 1IN C2 H2 single 1IN C3 O1 double 1IN C3 N2 single 1IN O4 C23 single 1IN O4 HO4 single 1IN O5 C31 double 1IN C7 C4 single 1IN C7 H71 single 1IN C7 H72 single 1IN C7 H73 single 1IN C8 C9 single 1IN C8 N3 single 1IN C8 H81 single 1IN C8 H82 single 1IN C9 N1 single 1IN C9 H91 single 1IN C9 H92 single 1IN C10 C11 single 1IN C10 N3 single 1IN C10 H101 single 1IN C10 H102 single 1IN C11 C12 single 1IN C11 O2 single 1IN C11 H_11 single 1IN C12 C13 single 1IN C12 H121 single 1IN C12 H122 single 1IN C13 C14 single 1IN C13 C21 single 1IN C13 H13 single 1IN C14 C15 single 1IN C14 H141 single 1IN C14 H142 single 1IN C15 C16 double 1IN C15 C20 single 1IN C16 C17 single 1IN C16 H16 single 1IN C19 C20 double 1IN C19 C18 single 1IN C19 H19 single 1IN C20 H20 single 1IN C21 O3 double 1IN C21 N4 single 1IN C22 C30 single 1IN C22 N4 single 1IN C22 C23 single 1IN C22 H22 single 1IN C24 C23 single 1IN C24 C25 single 1IN C24 H241 single 1IN C24 H242 single 1IN C27 C26 single 1IN C27 C28 single 1IN C27 H271 single 1IN C27 H272 single 1IN C30 C25 single 1IN C30 C29 single 1IN C30 H30 single 1IN C31 N1 single 1IN C31 C26 single 1IN C32 C33 double 1IN C32 C28 single 1IN C32 H32 single 1IN C33 C34 single 1IN C33 H33 single 1IN C34 N5 double 1IN C34 H34 single 1IN C35 C28 double 1IN C35 N5 single 1IN C35 H35 single 1IN N2 C4 single 1IN N2 HN2 single 1IN C4 C5 single 1IN C4 C6 single 1IN C5 H51 single 1IN C5 H52 single 1IN C5 H53 single 1IN C6 H61 single 1IN C6 H62 single 1IN C6 H63 single 1IN O2 HO2 single 1IN C17 C18 double 1IN C17 H17 single 1IN C18 H18 single 1IN N4 HN4 single 1IN C23 H23 single 1IN C25 H251 single 1IN C25 H252 single 1IN C29 H291 single 1IN C29 H292 single 1IN C29 H293 single 1IN C26 H261 single 1IN C26 H262 single # data_comp_1MC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 1MC N3 N . 0.000 1MC C4 C . 0.000 1MC N1 N . 0.000 1MC CN1 C . 0.000 1MC C2 C . 0.000 1MC O2 O . 0.000 1MC N4 N . 0.000 1MC C5 C . 0.000 1MC C6 C . 0.000 1MC H11 H . 0.000 1MC H12 H . 0.000 1MC H13 H . 0.000 1MC HN41 H . 0.000 1MC HN42 H . 0.000 1MC H5 H . 0.000 1MC H6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 1MC N3 C4 double 1MC N3 C2 single 1MC C4 N4 single 1MC C4 C5 single 1MC N1 CN1 single 1MC N1 C2 single 1MC N1 C6 single 1MC CN1 H11 single 1MC CN1 H12 single 1MC CN1 H13 single 1MC C2 O2 double 1MC N4 HN41 single 1MC N4 HN42 single 1MC C5 C6 double 1MC C5 H5 single 1MC C6 H6 single # data_comp_1MG # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 1MG P P . 0.000 1MG O1P O . 0.000 1MG O2P O . 0.000 1MG O3P O . 0.000 1MG O5* O . 0.000 1MG C5* C . 0.000 1MG C4* C . 0.000 1MG O4* O . 0.000 1MG C3* C . 0.000 1MG O3* O . 0.000 1MG C2* C . 0.000 1MG O2* O . 0.000 1MG C1* C . 0.000 1MG N9 N . 0.000 1MG C8 C . 0.000 1MG N7 N . 0.000 1MG C5 C . 0.000 1MG C6 C . 0.000 1MG O6 O . 0.000 1MG N1 N . 0.000 1MG CM1 C . 0.000 1MG C2 C . 0.000 1MG N2 N . 0.000 1MG N3 N . 0.000 1MG C4 C . 0.000 1MG HOP3 H . 0.000 1MG HOP2 H . 0.000 1MG H1* H . 0.000 1MG H2* H . 0.000 1MG H3* H . 0.000 1MG H4* H . 0.000 1MG HO2* H . 0.000 1MG HO3* H . 0.000 1MG H5*1 H . 0.000 1MG H5*2 H . 0.000 1MG H8 H . 0.000 1MG HN21 H . 0.000 1MG HN22 H . 0.000 1MG HM11 H . 0.000 1MG HM12 H . 0.000 1MG HM13 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 1MG P O1P double 1MG P O2P single 1MG P O3P single 1MG P O5* single 1MG O2P HOP2 single 1MG O3P HOP3 single 1MG O5* C5* single 1MG C5* C4* single 1MG C5* H5*1 single 1MG C5* H5*2 single 1MG C4* O4* single 1MG C4* C3* single 1MG C4* H4* single 1MG O4* C1* single 1MG C3* O3* single 1MG C3* C2* single 1MG C3* H3* single 1MG O3* HO3* single 1MG C2* O2* single 1MG C2* C1* single 1MG C2* H2* single 1MG O2* HO2* single 1MG C1* N9 single 1MG C1* H1* single 1MG N9 C8 single 1MG N9 C4 single 1MG C8 N7 double 1MG C8 H8 single 1MG N7 C5 single 1MG C5 C6 single 1MG C5 C4 double 1MG C6 O6 double 1MG C6 N1 single 1MG N1 C2 single 1MG N1 CM1 single 1MG CM1 HM11 single 1MG CM1 HM12 single 1MG CM1 HM13 single 1MG C2 N2 single 1MG C2 N3 double 1MG N2 HN21 single 1MG N2 HN22 single 1MG N3 C4 single # data_comp_1MZ # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 1MZ N1 N . 0.000 1MZ C2 C . 0.000 1MZ N3 N . 1.000 1MZ C4 C . 0.000 1MZ C5 C . 0.000 1MZ CM1 C . 0.000 1MZ H2 H . 0.000 1MZ HN3 H . 0.000 1MZ H4 H . 0.000 1MZ H5 H . 0.000 1MZ HM11 H . 0.000 1MZ HM12 H . 0.000 1MZ HM13 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 1MZ N1 CM1 single 1MZ N1 C2 single 1MZ N1 C5 single 1MZ C2 N3 double 1MZ C2 H2 single 1MZ N3 C4 single 1MZ N3 HN3 single 1MZ C4 C5 double 1MZ C4 H4 single 1MZ C5 H5 single 1MZ CM1 HM11 single 1MZ CM1 HM12 single 1MZ CM1 HM13 single # data_comp_1NB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 1NB C7 C . 0.000 1NB C8 C . 0.000 1NB C9 C . 0.000 1NB C17 C . 0.000 1NB O5 O . 0.000 1NB O4 O . 0.000 1NB C26 C . 0.000 1NB C29 C . 0.000 1NB C27 C . 0.000 1NB C28 C . 0.000 1NB C19 C . 0.000 1NB C30 C . 0.000 1NB H7 H . 0.000 1NB H8 H . 0.000 1NB H91 H . 0.000 1NB H92 H . 0.000 1NB H17 H . 0.000 1NB HO4 H . 0.000 1NB H261 H . 0.000 1NB H262 H . 0.000 1NB H29 H . 0.000 1NB H271 H . 0.000 1NB H272 H . 0.000 1NB H281 H . 0.000 1NB H282 H . 0.000 1NB H191 H . 0.000 1NB H192 H . 0.000 1NB H30 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 1NB C7 C8 single 1NB C7 C27 single 1NB C7 C30 single 1NB C7 H7 single 1NB C8 C9 single 1NB C8 C29 single 1NB C8 H8 single 1NB C9 C26 single 1NB C9 H91 single 1NB C9 H92 single 1NB C17 C27 single 1NB C17 C19 double 1NB C17 H17 single 1NB O5 C30 double 1NB O4 C29 single 1NB O4 HO4 single 1NB C26 C28 single 1NB C26 H261 single 1NB C26 H262 single 1NB C29 C28 single 1NB C29 H29 single 1NB C27 H271 single 1NB C27 H272 single 1NB C28 H281 single 1NB C28 H282 single 1NB C19 H191 single 1NB C19 H192 single 1NB C30 H30 single # data_comp_1NI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 1NI C1 C . 0.000 1NI C2 C . 0.000 1NI C7 C . 0.000 1NI C8 C . 0.000 1NI C9 C . 0.000 1NI C10 C . 0.000 1NI C11 C . 0.000 1NI C12 C . 0.000 1NI C13 C . 0.000 1NI C14 C . 0.000 1NI C15 C . 0.000 1NI C16 C . 0.000 1NI C20 C . 0.000 1NI C21 C . 0.000 1NI C24 C . 0.000 1NI N26 N . 0.000 1NI C27 C . 0.000 1NI C30 C . 0.000 1NI C31 C . 0.000 1NI C32 C . 0.000 1NI C33 C . 0.000 1NI C35 C . 0.000 1NI O3 O . 0.000 1NI N4 N . 0.000 1NI C5 C . 0.000 1NI C6 C . 0.000 1NI C17 C . 0.000 1NI O18 O . 0.000 1NI N19 N . 0.000 1NI O22 O . 0.000 1NI C23 C . 0.000 1NI C25 C . 0.000 1NI C28 C . 0.000 1NI C29 C . 0.000 1NI O34 O . 0.000 1NI O36 O . 0.000 1NI N37 N . 0.000 1NI C38 C . 0.000 1NI C39 C . 0.000 1NI C40 C . 0.000 1NI C41 C . 0.000 1NI O42 O . 0.000 1NI N43 N . 0.000 1NI C44 C . 0.000 1NI C45 C . 0.000 1NI C46 C . 0.000 1NI C47 C . 0.000 1NI C48 C . 0.000 1NI C49 C . 0.000 1NI C50 C . 0.000 1NI C51 C . 0.000 1NI C52 C . 0.000 1NI C53 C . 0.000 1NI C54 C . 0.000 1NI C55 C . 0.000 1NI C56 C . 0.000 1NI O57 O . 0.000 1NI N58 N . 0.000 1NI H11 H . 0.000 1NI H12 H . 0.000 1NI H13 H . 0.000 1NI H20 H . 0.000 1NI H241 H . 0.000 1NI H242 H . 0.000 1NI H243 H . 0.000 1NI HNQ H . 0.000 1NI H27 H . 0.000 1NI H301 H . 0.000 1NI H302 H . 0.000 1NI H303 H . 0.000 1NI H311 H . 0.000 1NI H312 H . 0.000 1NI H313 H . 0.000 1NI H32 H . 0.000 1NI H331 H . 0.000 1NI H332 H . 0.000 1NI HN4 H . 0.000 1NI H5 H . 0.000 1NI H61 H . 0.000 1NI H62 H . 0.000 1NI HNJ H . 0.000 1NI H23 H . 0.000 1NI H251 H . 0.000 1NI H252 H . 0.000 1NI H253 H . 0.000 1NI H281 H . 0.000 1NI H282 H . 0.000 1NI H29 H . 0.000 1NI HOY H . 0.000 1NI HN3 H . 0.000 1NI H38 H . 0.000 1NI H391 H . 0.000 1NI H392 H . 0.000 1NI H401 H . 0.000 1NI H402 H . 0.000 1NI H403 H . 0.000 1NI 'HN'' H . 0.000 1NI H44 H . 0.000 1NI H451 H . 0.000 1NI H452 H . 0.000 1NI HN1 H . 0.000 1NI HN2 H . 0.000 1NI H8 H . 0.000 1NI H9 H . 0.000 1NI H10 H . 0.000 1NI H_13 H . 0.000 1NI H14 H . 0.000 1NI H15 H . 0.000 1NI H16 H . 0.000 1NI H47 H . 0.000 1NI H48 H . 0.000 1NI H49 H . 0.000 1NI H52 H . 0.000 1NI H53 H . 0.000 1NI H54 H . 0.000 1NI H55 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 1NI C1 C2 single 1NI C1 H11 single 1NI C1 H12 single 1NI C1 H13 single 1NI C2 O3 double 1NI C2 N4 single 1NI C7 C8 double 1NI C7 C11 single 1NI C7 C6 single 1NI C8 C9 single 1NI C8 H8 single 1NI C9 C10 double 1NI C9 H9 single 1NI C10 C12 single 1NI C10 H10 single 1NI C11 C12 double 1NI C11 C13 single 1NI C12 C14 single 1NI C13 C15 double 1NI C13 H_13 single 1NI C14 C16 double 1NI C14 H14 single 1NI C15 C16 single 1NI C15 H15 single 1NI C16 H16 single 1NI C20 C21 single 1NI C20 N19 single 1NI C20 C23 single 1NI C20 H20 single 1NI C21 N26 single 1NI C21 O22 double 1NI C24 C23 single 1NI C24 H241 single 1NI C24 H242 single 1NI C24 H243 single 1NI N26 C27 single 1NI N26 HNQ single 1NI C27 C32 single 1NI C27 C28 single 1NI C27 H27 single 1NI C30 C29 single 1NI C30 H301 single 1NI C30 H302 single 1NI C30 H303 single 1NI C31 C29 single 1NI C31 H311 single 1NI C31 H312 single 1NI C31 H313 single 1NI C32 C33 single 1NI C32 O34 single 1NI C32 H32 single 1NI C33 C35 single 1NI C33 H331 single 1NI C33 H332 single 1NI C35 O36 double 1NI C35 N37 single 1NI N4 C5 single 1NI N4 HN4 single 1NI C5 C6 single 1NI C5 C17 single 1NI C5 H5 single 1NI C6 H61 single 1NI C6 H62 single 1NI C17 O18 double 1NI C17 N19 single 1NI N19 HNJ single 1NI C23 C25 single 1NI C23 H23 single 1NI C25 H251 single 1NI C25 H252 single 1NI C25 H253 single 1NI C28 C29 single 1NI C28 H281 single 1NI C28 H282 single 1NI C29 H29 single 1NI O34 HOY single 1NI N37 C38 single 1NI N37 HN3 single 1NI C38 C39 single 1NI C38 C41 single 1NI C38 H38 single 1NI C39 C40 single 1NI C39 H391 single 1NI C39 H392 single 1NI C40 H401 single 1NI C40 H402 single 1NI C40 H403 single 1NI C41 O42 double 1NI C41 N43 single 1NI N43 C44 single 1NI N43 'HN'' single 1NI C44 C45 single 1NI C44 C56 single 1NI C44 H44 single 1NI C45 C46 single 1NI C45 H451 single 1NI C45 H452 single 1NI C46 C47 double 1NI C46 C50 single 1NI C47 C48 single 1NI C47 H47 single 1NI C48 C49 double 1NI C48 H48 single 1NI C49 C51 single 1NI C49 H49 single 1NI C50 C51 double 1NI C50 C52 single 1NI C51 C53 single 1NI C52 C54 double 1NI C52 H52 single 1NI C53 C55 double 1NI C53 H53 single 1NI C54 C55 single 1NI C54 H54 single 1NI C55 H55 single 1NI C56 O57 double 1NI C56 N58 single 1NI N58 HN1 single 1NI N58 HN2 single # data_comp_1PA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 1PA N N . 0.000 1PA CA C . 0.000 1PA CB C . 0.000 1PA CG C . 0.000 1PA CD1 C . 0.000 1PA CE1 C . 0.000 1PA CD2 C . 0.000 1PA CE2 C . 0.000 1PA CZ C . 0.000 1PA CH C . 0.000 1PA CO C . 0.000 1PA O1 O . 0.000 1PA O2 O . 0.000 1PA C C . 0.000 1PA O O . 0.000 1PA OXT O . 0.000 1PA HN1 H . 0.000 1PA HN2 H . 0.000 1PA HA H . 0.000 1PA HD1 H . 0.000 1PA HE1 H . 0.000 1PA HD2 H . 0.000 1PA HE2 H . 0.000 1PA HB1 H . 0.000 1PA HB2 H . 0.000 1PA HH1 H . 0.000 1PA HH2 H . 0.000 1PA HO1 H . 0.000 1PA HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 1PA N CA single 1PA N HN1 single 1PA N HN2 single 1PA CA CB single 1PA CA C single 1PA CA HA single 1PA CB CG single 1PA CB HB1 single 1PA CB HB2 single 1PA CG CD1 double 1PA CG CD2 single 1PA CD1 CE1 single 1PA CD1 HD1 single 1PA CE1 CZ double 1PA CE1 HE1 single 1PA CD2 CE2 double 1PA CD2 HD2 single 1PA CE2 CZ single 1PA CE2 HE2 single 1PA CZ CH single 1PA CH CO single 1PA CH HH1 single 1PA CH HH2 single 1PA CO O1 single 1PA CO O2 double 1PA O1 HO1 single 1PA C O double 1PA C OXT single 1PA OXT HXT single # data_comp_1PC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 1PC CP C . 0.000 1PC CA C . 0.000 1PC CB C . 0.000 1PC CC C . 0.000 1PC CD C . 0.000 1PC CE C . 0.000 1PC CF C . 0.000 1PC CG C . 0.000 1PC CH C . 0.000 1PC CI C . 0.000 1PC CJ C . 0.000 1PC CK C . 0.000 1PC CL C . 0.000 1PC NM N . 0.000 1PC CN C . 0.000 1PC CO C . 0.000 1PC CQ C . 0.000 1PC CR C . 0.000 1PC HB H . 0.000 1PC HC H . 0.000 1PC HD H . 0.000 1PC HE H . 0.000 1PC HF H . 0.000 1PC HP1 H . 0.000 1PC HP2 H . 0.000 1PC HH1 H . 0.000 1PC HH2 H . 0.000 1PC HI1 H . 0.000 1PC HI2 H . 0.000 1PC HJ1 H . 0.000 1PC HJ2 H . 0.000 1PC HK1 H . 0.000 1PC HK2 H . 0.000 1PC HL1 H . 0.000 1PC HL2 H . 0.000 1PC HN1 H . 0.000 1PC HN2 H . 0.000 1PC HO1 H . 0.000 1PC HO2 H . 0.000 1PC HQ1 H . 0.000 1PC HQ2 H . 0.000 1PC HR1 H . 0.000 1PC HR2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 1PC CP CO single 1PC CP CQ single 1PC CP HP1 single 1PC CP HP2 single 1PC CA CB double 1PC CA CF single 1PC CA CG single 1PC CB CC single 1PC CB HB single 1PC CC CD double 1PC CC HC single 1PC CD CE single 1PC CD HD single 1PC CE CF double 1PC CE HE single 1PC CF HF single 1PC CG CH single 1PC CG CL single 1PC CG NM single 1PC CH CI single 1PC CH HH1 single 1PC CH HH2 single 1PC CI CJ single 1PC CI HI1 single 1PC CI HI2 single 1PC CJ CK single 1PC CJ HJ1 single 1PC CJ HJ2 single 1PC CK CL single 1PC CK HK1 single 1PC CK HK2 single 1PC CL HL1 single 1PC CL HL2 single 1PC NM CN single 1PC NM CR single 1PC CN CO single 1PC CN HN1 single 1PC CN HN2 single 1PC CO HO1 single 1PC CO HO2 single 1PC CQ CR single 1PC CQ HQ1 single 1PC CQ HQ2 single 1PC CR HR1 single 1PC CR HR2 single # data_comp_1PG # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 1PG C2 C . 0.000 1PG C1 C . 0.000 1PG O1 O . 0.000 1PG O2 O . 0.000 1PG C3 C . 0.000 1PG C4 C . 0.000 1PG C5 C . 0.000 1PG O3 O . 0.000 1PG C6 C . 0.000 1PG C7 C . 0.000 1PG O4 O . 0.000 1PG C8 C . 0.000 1PG C9 C . 0.000 1PG O5 O . 0.000 1PG C10 C . 0.000 1PG C11 C . 0.000 1PG O6 O . 0.000 1PG H21 H . 0.000 1PG H22 H . 0.000 1PG H11 H . 0.000 1PG H12 H . 0.000 1PG H13 H . 0.000 1PG H31 H . 0.000 1PG H32 H . 0.000 1PG H41 H . 0.000 1PG H42 H . 0.000 1PG H51 H . 0.000 1PG H52 H . 0.000 1PG H61 H . 0.000 1PG H62 H . 0.000 1PG H71 H . 0.000 1PG H72 H . 0.000 1PG H81 H . 0.000 1PG H82 H . 0.000 1PG H91 H . 0.000 1PG H92 H . 0.000 1PG H101 H . 0.000 1PG H102 H . 0.000 1PG H111 H . 0.000 1PG H112 H . 0.000 1PG HO6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 1PG C2 O1 single 1PG C2 C3 single 1PG C2 H21 single 1PG C2 H22 single 1PG C1 O1 single 1PG C1 H11 single 1PG C1 H12 single 1PG C1 H13 single 1PG O2 C3 single 1PG O2 C4 single 1PG C3 H31 single 1PG C3 H32 single 1PG C4 C5 single 1PG C4 H41 single 1PG C4 H42 single 1PG C5 O3 single 1PG C5 H51 single 1PG C5 H52 single 1PG O3 C6 single 1PG C6 C7 single 1PG C6 H61 single 1PG C6 H62 single 1PG C7 O4 single 1PG C7 H71 single 1PG C7 H72 single 1PG O4 C8 single 1PG C8 C9 single 1PG C8 H81 single 1PG C8 H82 single 1PG C9 O5 single 1PG C9 H91 single 1PG C9 H92 single 1PG O5 C10 single 1PG C10 C11 single 1PG C10 H101 single 1PG C10 H102 single 1PG C11 O6 single 1PG C11 H111 single 1PG C11 H112 single 1PG O6 HO6 single # data_comp_1PI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 1PI C2 C . 0.000 1PI C3 C . 0.000 1PI N N . 0.000 1PI C15 C . 0.000 1PI C16 C . 0.000 1PI O5 O . 0.000 1PI O6 O . 0.000 1PI C17 C . 0.000 1PI CZ C . 0.000 1PI NE N . 0.000 1PI CD C . 0.000 1PI CG C . 0.000 1PI C1 C . 0.000 1PI NH1 N . 0.000 1PI NH2 N . 0.000 1PI H2 H . 0.000 1PI H31 H . 0.000 1PI H32 H . 0.000 1PI HN1 H . 0.000 1PI HN2 H . 0.000 1PI H15 H . 0.000 1PI HO6 H . 0.000 1PI H171 H . 0.000 1PI H172 H . 0.000 1PI HD1 H . 0.000 1PI HD2 H . 0.000 1PI HG1 H . 0.000 1PI HG2 H . 0.000 1PI H11 H . 0.000 1PI H12 H . 0.000 1PI H_N1 H . 0.000 1PI HN21 H . 0.000 1PI HN22 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 1PI C2 C3 single 1PI C2 C17 single 1PI C2 C1 single 1PI C2 H2 single 1PI C3 NE single 1PI C3 H31 single 1PI C3 H32 single 1PI N C15 single 1PI N HN1 single 1PI N HN2 single 1PI C15 C16 single 1PI C15 C17 single 1PI C15 H15 single 1PI C16 O5 double 1PI C16 O6 single 1PI O6 HO6 single 1PI C17 H171 single 1PI C17 H172 single 1PI CZ NE single 1PI CZ NH1 double 1PI CZ NH2 single 1PI NE CD single 1PI CD CG single 1PI CD HD1 single 1PI CD HD2 single 1PI CG C1 single 1PI CG HG1 single 1PI CG HG2 single 1PI C1 H11 single 1PI C1 H12 single 1PI NH1 H_N1 single 1PI NH2 HN21 single 1PI NH2 HN22 single # data_comp_1PN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 1PN S1 S . 0.000 1PN C2 C . 0.000 1PN C3 C . 0.000 1PN C5 C . 0.000 1PN C7 C . 0.000 1PN O8 O . 0.000 1PN C6 C . 0.000 1PN N4 N . 0.000 1PN C9 C . 0.000 1PN O10 O . 0.000 1PN O11 O . 0.000 1PN C12 C . 0.000 1PN C13 C . 0.000 1PN C14 C . 0.000 1PN C15 C . 0.000 1PN C16 C . 0.000 1PN O17 O . 0.000 1PN C18 C . 0.000 1PN O19 O . 0.000 1PN C20 C . 0.000 1PN H201 H . 0.000 1PN H202 H . 0.000 1PN H203 H . 0.000 1PN H161 H . 0.000 1PN H162 H . 0.000 1PN H163 H . 0.000 1PN H6 H . 0.000 1PN H15 H . 0.000 1PN H5 H . 0.000 1PN H2 H . 0.000 1PN H121 H . 0.000 1PN H122 H . 0.000 1PN H131 H . 0.000 1PN H132 H . 0.000 1PN H141 H . 0.000 1PN H142 H . 0.000 1PN H143 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 1PN S1 C2 single 1PN S1 C5 single 1PN C2 C3 double 1PN C2 H2 single 1PN C3 N4 single 1PN C3 C9 single 1PN C5 C6 single 1PN C5 N4 single 1PN C5 H5 single 1PN C7 O8 double 1PN C7 C6 single 1PN C7 N4 single 1PN C6 C15 single 1PN C6 H6 single 1PN C9 O10 double 1PN C9 O11 single 1PN O11 C12 single 1PN C12 C13 single 1PN C12 H121 single 1PN C12 H122 single 1PN C13 C14 single 1PN C13 H131 single 1PN C13 H132 single 1PN C14 H141 single 1PN C14 H142 single 1PN C14 H143 single 1PN C15 C16 single 1PN C15 O17 single 1PN C15 H15 single 1PN C16 H161 single 1PN C16 H162 single 1PN C16 H163 single 1PN O17 C18 single 1PN C18 O19 double 1PN C18 C20 single 1PN C20 H201 single 1PN C20 H202 single 1PN C20 H203 single # data_comp_1PY # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 1PY O1 O . 0.000 1PY O2 O . 0.000 1PY O O . 0.000 1PY CA C . 0.000 1PY CB C . 0.000 1PY CG C . 0.000 1PY CD1 C . 0.000 1PY CE1 C . 0.000 1PY CZ C . 0.000 1PY CE2 C . 0.000 1PY CD2 C . 0.000 1PY C C . 0.000 1PY HO2 H . 0.000 1PY HB1 H . 0.000 1PY HB2 H . 0.000 1PY HD1 H . 0.000 1PY HE1 H . 0.000 1PY HZ H . 0.000 1PY HE2 H . 0.000 1PY HD2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 1PY O1 C double 1PY O2 C single 1PY O2 HO2 single 1PY O CA double 1PY CA CB single 1PY CA C single 1PY CB CG single 1PY CB HB1 single 1PY CB HB2 single 1PY CG CD1 double 1PY CG CD2 single 1PY CD1 CE1 single 1PY CD1 HD1 single 1PY CE1 CZ double 1PY CE1 HE1 single 1PY CZ CE2 single 1PY CZ HZ single 1PY CE2 CD2 double 1PY CE2 HE2 single 1PY CD2 HD2 single # data_comp_1UN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 1UN C1 C . 0.000 1UN C2 C . 0.000 1UN C3 C . 0.000 1UN C4 C . 0.000 1UN C5 C . 0.000 1UN C6 C . 0.000 1UN N7 N . 0.000 1UN C8 C . 0.000 1UN C9 C . 0.000 1UN C10 C . 0.000 1UN C11 C . 0.000 1UN N12 N . 0.000 1UN C13 C . 0.000 1UN C14 C . 0.000 1UN C15 C . 0.000 1UN C16 C . 0.000 1UN O17 O . 0.000 1UN C18 C . 0.000 1UN C19 C . 0.000 1UN C20 C . 0.000 1UN O21 O . 0.000 1UN N22 N . 0.000 1UN C23 C . 0.000 1UN C24 C . 0.000 1UN O25 O . 0.000 1UN C29 C . 0.000 1UN C30 C . 0.000 1UN C31 C . 0.000 1UN C32 C . 0.000 1UN C33 C . 0.000 1UN C34 C . 0.000 1UN O38 O . 0.000 1UN C39 C . 0.000 1UN S74 S . 0.000 1UN C77 C . 0.000 1UN C78 C . 0.000 1UN C79 C . 0.000 1UN C80 C . 0.000 1UN C81 C . 0.000 1UN C82 C . 0.000 1UN H1 H . 0.000 1UN H2 H . 0.000 1UN H31 H . 0.000 1UN H32 H . 0.000 1UN H41 H . 0.000 1UN H42 H . 0.000 1UN H51 H . 0.000 1UN H52 H . 0.000 1UN H61 H . 0.000 1UN H62 H . 0.000 1UN H8 H . 0.000 1UN H91 H . 0.000 1UN H92 H . 0.000 1UN H101 H . 0.000 1UN H102 H . 0.000 1UN HNC H . 0.000 1UN H141 H . 0.000 1UN H142 H . 0.000 1UN H143 H . 0.000 1UN H151 H . 0.000 1UN H152 H . 0.000 1UN H153 H . 0.000 1UN H161 H . 0.000 1UN H162 H . 0.000 1UN H163 H . 0.000 1UN H181 H . 0.000 1UN H182 H . 0.000 1UN H19 H . 0.000 1UN H20 H . 0.000 1UN HOL H . 0.000 1UN HNM H . 0.000 1UN H231 H . 0.000 1UN H232 H . 0.000 1UN HO H . 0.000 1UN H391 H . 0.000 1UN H392 H . 0.000 1UN H393 H . 0.000 1UN H30 H . 0.000 1UN H_31 H . 0.000 1UN H_32 H . 0.000 1UN H78 H . 0.000 1UN H79 H . 0.000 1UN H80 H . 0.000 1UN H81 H . 0.000 1UN H82 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 1UN C1 C2 single 1UN C1 C6 single 1UN C1 C10 single 1UN C1 H1 single 1UN C2 C3 single 1UN C2 C9 single 1UN C2 H2 single 1UN C3 C4 single 1UN C3 H31 single 1UN C3 H32 single 1UN C4 C5 single 1UN C4 H41 single 1UN C4 H42 single 1UN C5 C6 single 1UN C5 H51 single 1UN C5 H52 single 1UN C6 H61 single 1UN C6 H62 single 1UN N7 C8 single 1UN N7 C10 single 1UN N7 C18 single 1UN C8 C9 single 1UN C8 C11 single 1UN C8 H8 single 1UN C9 H91 single 1UN C9 H92 single 1UN C10 H101 single 1UN C10 H102 single 1UN C11 N12 single 1UN C11 O17 double 1UN N12 C13 single 1UN N12 HNC single 1UN C13 C14 single 1UN C13 C15 single 1UN C13 C16 single 1UN C14 H141 single 1UN C14 H142 single 1UN C14 H143 single 1UN C15 H151 single 1UN C15 H152 single 1UN C15 H153 single 1UN C16 H161 single 1UN C16 H162 single 1UN C16 H163 single 1UN C18 C19 single 1UN C18 H181 single 1UN C18 H182 single 1UN C19 C20 single 1UN C19 O21 single 1UN C19 H19 single 1UN C20 N22 single 1UN C20 C23 single 1UN C20 H20 single 1UN O21 HOL single 1UN N22 C24 single 1UN N22 HNM single 1UN C23 S74 single 1UN C23 H231 single 1UN C23 H232 single 1UN C24 O25 double 1UN C24 C29 single 1UN C29 C30 double 1UN C29 C34 single 1UN C30 C31 single 1UN C30 H30 single 1UN C31 C32 double 1UN C31 H_31 single 1UN C32 C33 single 1UN C32 H_32 single 1UN C33 C34 double 1UN C33 O38 single 1UN C34 C39 single 1UN O38 HO single 1UN C39 H391 single 1UN C39 H392 single 1UN C39 H393 single 1UN S74 C77 single 1UN C77 C78 double 1UN C77 C82 single 1UN C78 C79 single 1UN C78 H78 single 1UN C79 C80 double 1UN C79 H79 single 1UN C80 C81 single 1UN C80 H80 single 1UN C81 C82 double 1UN C81 H81 single 1UN C82 H82 single # data_comp_216 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 216 O1 O . 0.000 216 O4 O . 0.000 216 O5 O . 0.000 216 N2 N . 0.000 216 N7 N . 0.000 216 C1 C . 0.000 216 C3 C . 0.000 216 C4 C . 0.000 216 C5 C . 0.000 216 C6 C . 0.000 216 C21 C . 0.000 216 C22 C . 0.000 216 C23 C . 0.000 216 C31 C . 0.000 216 C32 C . 0.000 216 C33 C . 0.000 216 C34 C . 0.000 216 C35 C . 0.000 216 C36 C . 0.000 216 C37 C . 0.000 216 C61 C . 0.000 216 C62 C . 0.000 216 C63 C . 0.000 216 C64 C . 0.000 216 C65 C . 0.000 216 C66 C . 0.000 216 C67 C . 0.000 216 C71 C . 0.000 216 C72 C . 0.000 216 C73 C . 0.000 216 HO4 H . 0.000 216 HO5 H . 0.000 216 H3 H . 0.000 216 H4 H . 0.000 216 H5 H . 0.000 216 H6 H . 0.000 216 H211 H . 0.000 216 H212 H . 0.000 216 H22 H . 0.000 216 H231 H . 0.000 216 H232 H . 0.000 216 H311 H . 0.000 216 H312 H . 0.000 216 H33 H . 0.000 216 H34 H . 0.000 216 H35 H . 0.000 216 H36 H . 0.000 216 H37 H . 0.000 216 H611 H . 0.000 216 H612 H . 0.000 216 H63 H . 0.000 216 H64 H . 0.000 216 H65 H . 0.000 216 H66 H . 0.000 216 H67 H . 0.000 216 H711 H . 0.000 216 H712 H . 0.000 216 H72 H . 0.000 216 H731 H . 0.000 216 H732 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 216 O1 C1 double 216 O4 C4 single 216 O4 HO4 single 216 O5 C5 single 216 O5 HO5 single 216 N2 C1 single 216 N2 C3 single 216 N2 C21 single 216 N7 C1 single 216 N7 C6 single 216 N7 C71 single 216 C3 C4 single 216 C3 C31 single 216 C3 H3 single 216 C4 C5 single 216 C4 H4 single 216 C5 C6 single 216 C5 H5 single 216 C6 C61 single 216 C6 H6 single 216 C21 C22 single 216 C21 H211 single 216 C21 H212 single 216 C22 C23 double 216 C22 H22 single 216 C23 H231 single 216 C23 H232 single 216 C31 C32 single 216 C31 H311 single 216 C31 H312 single 216 C32 C33 double 216 C32 C37 single 216 C33 C34 single 216 C33 H33 single 216 C34 C35 double 216 C34 H34 single 216 C35 C36 single 216 C35 H35 single 216 C36 C37 double 216 C36 H36 single 216 C37 H37 single 216 C61 C62 single 216 C61 H611 single 216 C61 H612 single 216 C62 C63 double 216 C62 C67 single 216 C63 C64 single 216 C63 H63 single 216 C64 C65 double 216 C64 H64 single 216 C65 C66 single 216 C65 H65 single 216 C66 C67 double 216 C66 H66 single 216 C67 H67 single 216 C71 C72 single 216 C71 H711 single 216 C71 H712 single 216 C72 C73 double 216 C72 H72 single 216 C73 H731 single 216 C73 H732 single # data_comp_24T # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 24T S1 S . 0.000 24T C2 C . 0.000 24T N3 N . 0.000 24T C4 C . 0.000 24T C5 C . 0.000 24T N N . 0.000 24T CM C . 0.000 24T H5 H . 0.000 24T HN1 H . 0.000 24T HN2 H . 0.000 24T HM1 H . 0.000 24T HM2 H . 0.000 24T HM3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 24T S1 C2 single 24T S1 C5 single 24T C2 N3 double 24T C2 N single 24T N3 C4 single 24T C4 C5 double 24T C4 CM single 24T C5 H5 single 24T N HN1 single 24T N HN2 single 24T CM HM1 single 24T CM HM2 single 24T CM HM3 single # data_comp_25T # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 25T S1 S . 0.000 25T C2 C . 0.000 25T N3 N . 1.000 25T C4 C . 0.000 25T C5 C . 0.000 25T N N . 0.000 25T CM C . 0.000 25T HN3 H . 0.000 25T H4 H . 0.000 25T HN1 H . 0.000 25T HN2 H . 0.000 25T HM1 H . 0.000 25T HM2 H . 0.000 25T HM3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 25T S1 C2 single 25T S1 C5 single 25T C2 N3 double 25T C2 N single 25T N3 C4 single 25T N3 HN3 single 25T C4 C5 double 25T C4 H4 single 25T C5 CM single 25T N HN1 single 25T N HN2 single 25T CM HM1 single 25T CM HM2 single 25T CM HM3 single # data_comp_26P # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 26P C1 C . 0.000 26P O11 O . 0.000 26P O12 O . 0.000 26P C2 C . 0.000 26P N2 N . 0.000 26P C3 C . 0.000 26P C4 C . 0.000 26P C5 C . 0.000 26P C6 C . 0.000 26P O6 O . 0.000 26P C7 C . 0.000 26P O71 O . 0.000 26P O72 O . 0.000 26P HOC H . 0.000 26P H2 H . 0.000 26P HN21 H . 0.000 26P HN22 H . 0.000 26P H31 H . 0.000 26P H32 H . 0.000 26P H41 H . 0.000 26P H42 H . 0.000 26P H51 H . 0.000 26P H52 H . 0.000 26P HO H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 26P C1 O11 double 26P C1 O12 single 26P C1 C2 single 26P O12 HOC single 26P C2 N2 single 26P C2 C3 single 26P C2 H2 single 26P N2 HN21 single 26P N2 HN22 single 26P C3 C4 single 26P C3 H31 single 26P C3 H32 single 26P C4 C5 single 26P C4 H41 single 26P C4 H42 single 26P C5 C6 single 26P C5 H51 single 26P C5 H52 single 26P C6 O6 double 26P C6 C7 single 26P C7 O71 double 26P C7 O72 single 26P O72 HO single # data_comp_2AB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 2AB C1 C . 0.000 2AB C2 C . 0.000 2AB C3 C . 0.000 2AB C4 C . 0.000 2AB C5 C . 0.000 2AB C6 C . 0.000 2AB N9 N . 0.000 2AB S10 S . 0.000 2AB O12 O . 0.000 2AB O11 O . 0.000 2AB C7 C . 0.000 2AB C8 C . 0.000 2AB H11 H . 0.000 2AB H12 H . 0.000 2AB H21 H . 0.000 2AB H22 H . 0.000 2AB HN91 H . 0.000 2AB HN92 H . 0.000 2AB H4 H . 0.000 2AB H5 H . 0.000 2AB H7 H . 0.000 2AB H8 H . 0.000 2AB HO12 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 2AB C1 C2 single 2AB C1 N9 single 2AB C1 H11 single 2AB C1 H12 single 2AB C2 C3 single 2AB C2 H21 single 2AB C2 H22 single 2AB C3 C4 double 2AB C3 C8 single 2AB C4 C5 single 2AB C4 H4 single 2AB C5 C6 double 2AB C5 H5 single 2AB C6 S10 single 2AB C6 C7 single 2AB N9 HN91 single 2AB N9 HN92 single 2AB S10 O12 single 2AB S10 O11 double 2AB O12 HO12 single 2AB C7 C8 double 2AB C7 H7 single 2AB C8 H8 single # data_comp_2AN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 2AN C1 C . 0.000 2AN C2 C . 0.000 2AN C3 C . 0.000 2AN C4 C . 0.000 2AN C5 C . 0.000 2AN C6 C . 0.000 2AN C7 C . 0.000 2AN C8 C . 0.000 2AN N N . 0.000 2AN S S . 0.000 2AN C9 C . 0.000 2AN C10 C . 0.000 2AN C11 C . 0.000 2AN C12 C . 0.000 2AN C13 C . 0.000 2AN C14 C . 0.000 2AN C15 C . 0.000 2AN C16 C . 0.000 2AN O1 O . 0.000 2AN O2 O . 0.000 2AN O3 O . 0.000 2AN HN H . 0.000 2AN HO3 H . 0.000 2AN H2 H . 0.000 2AN H3 H . 0.000 2AN H4 H . 0.000 2AN H6 H . 0.000 2AN H7 H . 0.000 2AN H8 H . 0.000 2AN H12 H . 0.000 2AN H13 H . 0.000 2AN H14 H . 0.000 2AN H15 H . 0.000 2AN H16 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 2AN C1 C2 double 2AN C1 N single 2AN C1 C10 single 2AN C2 C3 single 2AN C2 H2 single 2AN C3 C4 double 2AN C3 H3 single 2AN C4 C5 single 2AN C4 H4 single 2AN C5 C6 double 2AN C5 C10 single 2AN C6 C7 single 2AN C6 H6 single 2AN C7 C8 double 2AN C7 H7 single 2AN C8 C9 single 2AN C8 H8 single 2AN N C11 single 2AN N HN single 2AN S C9 single 2AN S O1 double 2AN S O2 double 2AN S O3 single 2AN C9 C10 double 2AN C11 C12 double 2AN C11 C16 single 2AN C12 C13 single 2AN C12 H12 single 2AN C13 C14 double 2AN C13 H13 single 2AN C14 C15 single 2AN C14 H14 single 2AN C15 C16 double 2AN C15 H15 single 2AN C16 H16 single 2AN O3 HO3 single # data_comp_2AP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 2AP N1 N . 1.000 2AP C2 C . 0.000 2AP C3 C . 0.000 2AP C4 C . 0.000 2AP C5 C . 0.000 2AP C6 C . 0.000 2AP N N . 0.000 2AP H3 H . 0.000 2AP H4 H . 0.000 2AP H5 H . 0.000 2AP H6 H . 0.000 2AP HN1 H . 0.000 2AP HN_1 H . 0.000 2AP HN_2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 2AP N1 C2 single 2AP N1 C6 double 2AP N1 HN1 single 2AP C2 N single 2AP C2 C3 double 2AP C3 C4 single 2AP C3 H3 single 2AP C4 C5 double 2AP C4 H4 single 2AP C5 C6 single 2AP C5 H5 single 2AP C6 H6 single 2AP N HN_1 single 2AP N HN_2 single # data_comp_2AS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 2AS N N . 0.000 2AS CB C . 0.000 2AS CG C . 0.000 2AS OD1 O . 0.000 2AS OD2 O . 0.000 2AS CA C . 0.000 2AS CBB C . 0.000 2AS C C . 0.000 2AS O O . 0.000 2AS OXT O . 0.000 2AS H H . 0.000 2AS HN H . 0.000 2AS HB H . 0.000 2AS HA H . 0.000 2AS HOD2 H . 0.000 2AS HBB1 H . 0.000 2AS HBB2 H . 0.000 2AS HBB3 H . 0.000 2AS HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 2AS N CA single 2AS N H single 2AS N HN single 2AS CB CG single 2AS CB CA single 2AS CB CBB single 2AS CB HB single 2AS CG OD1 double 2AS CG OD2 single 2AS OD2 HOD2 single 2AS CA C single 2AS CA HA single 2AS CBB HBB1 single 2AS CBB HBB2 single 2AS CBB HBB3 single 2AS C O double 2AS C OXT single 2AS OXT HXT single # data_comp_2BL # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 2BL C C . 0.000 2BL CA C . 0.000 2BL CB C . 0.000 2BL CC C . 0.000 2BL CD C . 0.000 2BL CE C . 0.000 2BL CF C . 0.000 2BL CG1 C . 0.000 2BL CG2 C . 0.000 2BL CH1 C . 0.000 2BL CH2 C . 0.000 2BL CI C . 0.000 2BL CJ C . 0.000 2BL O O . 0.000 2BL OA O . 0.000 2BL OB O . 0.000 2BL OC O . 0.000 2BL OD O . 0.000 2BL S S . 0.000 2BL N N . 0.000 2BL HA H . 0.000 2BL HB H . 0.000 2BL HD1 H . 0.000 2BL HD2 H . 0.000 2BL HE1 H . 0.000 2BL HE2 H . 0.000 2BL HE3 H . 0.000 2BL HJ1 H . 0.000 2BL HJ2 H . 0.000 2BL HJ3 H . 0.000 2BL HOB H . 0.000 2BL HG1 H . 0.000 2BL HG2 H . 0.000 2BL HH1 H . 0.000 2BL HH2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 2BL C CA single 2BL C O double 2BL C N single 2BL CA CB single 2BL CA CD single 2BL CA HA single 2BL CB CC single 2BL CB N single 2BL CB HB single 2BL CC OA double 2BL CC OB single 2BL CD CE single 2BL CD HD1 single 2BL CD HD2 single 2BL CE HE1 single 2BL CE HE2 single 2BL CE HE3 single 2BL CF CG1 double 2BL CF CG2 single 2BL CF S single 2BL CG1 CH1 single 2BL CG1 HG1 single 2BL CG2 CH2 double 2BL CG2 HG2 single 2BL CH1 CI double 2BL CH1 HH1 single 2BL CH2 CI single 2BL CH2 HH2 single 2BL CI CJ single 2BL CJ HJ1 single 2BL CJ HJ2 single 2BL CJ HJ3 single 2BL OB HOB single 2BL OC S double 2BL OD S double 2BL S N single # data_comp_2CP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 2CP C8 C . 0.000 2CP N9 N . 0.000 2CP C4 C . 0.000 2CP C5 C . 0.000 2CP N7 N . 0.000 2CP N3 N . 0.000 2CP C2 C . 0.000 2CP N1 N . 0.000 2CP C6 C . 0.000 2CP N6 N . 0.000 2CP 'C1'' C . 0.000 2CP 'C2'' C . 0.000 2CP 'O2'' O . 0.000 2CP 'C3'' C . 0.000 2CP 'O3'' O . 0.000 2CP 'C4'' C . 0.000 2CP 'O4'' O . 0.000 2CP 'C5'' C . 0.000 2CP 'O5'' O . 0.000 2CP P1 P . 0.000 2CP O11 O . 0.000 2CP O12 O . 0.000 2CP O6 O . 0.000 2CP P2 P . 0.000 2CP O21 O . 0.000 2CP O22 O . 0.000 2CP O7 O . 0.000 2CP CPB C . 0.000 2CP CPA C . 0.000 2CP CP7 C . 0.000 2CP CP9 C . 0.000 2CP CP8 C . 0.000 2CP OP3 O . 0.000 2CP CP6 C . 0.000 2CP OP2 O . 0.000 2CP NP2 N . 0.000 2CP CP5 C . 0.000 2CP CP4 C . 0.000 2CP CP3 C . 0.000 2CP OP1 O . 0.000 2CP NP1 N . 0.000 2CP CP2 C . 0.000 2CP CP1 C . 0.000 2CP P3 P . 0.000 2CP O31 O . 0.000 2CP O32 O . 0.000 2CP O33 O . 0.000 2CP S S . 0.000 2CP CS1 C . 0.000 2CP CS2 C . 0.000 2CP CS3 C . 0.000 2CP CS4 C . 0.000 2CP OS4 O . 0.000 2CP OS5 O . 0.000 2CP H8 H . 0.000 2CP H2 H . 0.000 2CP H61 H . 0.000 2CP H62 H . 0.000 2CP 'H1'' H . 0.000 2CP 'H2'' H . 0.000 2CP 'HO'2' H . 0.000 2CP 'H3'' H . 0.000 2CP 'H4'' H . 0.000 2CP 'H5'1' H . 0.000 2CP 'H5'2' H . 0.000 2CP H12 H . 0.000 2CP H22 H . 0.000 2CP HB1 H . 0.000 2CP HB2 H . 0.000 2CP HP7 H . 0.000 2CP HP91 H . 0.000 2CP HP92 H . 0.000 2CP HP93 H . 0.000 2CP HP81 H . 0.000 2CP HP82 H . 0.000 2CP HP83 H . 0.000 2CP HOP3 H . 0.000 2CP HN2 H . 0.000 2CP HP51 H . 0.000 2CP HP52 H . 0.000 2CP HP41 H . 0.000 2CP HP42 H . 0.000 2CP HN1 H . 0.000 2CP HP21 H . 0.000 2CP HP22 H . 0.000 2CP HP11 H . 0.000 2CP HP12 H . 0.000 2CP H32 H . 0.000 2CP H33 H . 0.000 2CP HS11 H . 0.000 2CP HS12 H . 0.000 2CP HS2 H . 0.000 2CP HS31 H . 0.000 2CP HS32 H . 0.000 2CP HS33 H . 0.000 2CP HOS5 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 2CP C8 N9 single 2CP C8 N7 double 2CP C8 H8 single 2CP N9 C4 single 2CP N9 'C1'' single 2CP C4 C5 single 2CP C4 N3 double 2CP C5 N7 single 2CP C5 C6 double 2CP N3 C2 single 2CP C2 N1 double 2CP C2 H2 single 2CP N1 C6 single 2CP C6 N6 single 2CP N6 H61 single 2CP N6 H62 single 2CP 'C1'' 'C2'' single 2CP 'C1'' 'O4'' single 2CP 'C1'' 'H1'' single 2CP 'C2'' 'O2'' single 2CP 'C2'' 'C3'' single 2CP 'C2'' 'H2'' single 2CP 'O2'' 'HO'2' single 2CP 'C3'' 'O3'' single 2CP 'C3'' 'C4'' single 2CP 'C3'' 'H3'' single 2CP 'O3'' P3 single 2CP 'C4'' 'O4'' single 2CP 'C4'' 'C5'' single 2CP 'C4'' 'H4'' single 2CP 'C5'' 'O5'' single 2CP 'C5'' 'H5'1' single 2CP 'C5'' 'H5'2' single 2CP 'O5'' P1 single 2CP P1 O11 double 2CP P1 O12 single 2CP P1 O6 single 2CP O12 H12 single 2CP O6 P2 single 2CP P2 O21 double 2CP P2 O22 single 2CP P2 O7 single 2CP O22 H22 single 2CP O7 CPB single 2CP CPB CPA single 2CP CPB HB1 single 2CP CPB HB2 single 2CP CPA CP7 single 2CP CPA CP9 single 2CP CPA CP8 single 2CP CP7 OP3 single 2CP CP7 CP6 single 2CP CP7 HP7 single 2CP CP9 HP91 single 2CP CP9 HP92 single 2CP CP9 HP93 single 2CP CP8 HP81 single 2CP CP8 HP82 single 2CP CP8 HP83 single 2CP OP3 HOP3 single 2CP CP6 OP2 double 2CP CP6 NP2 single 2CP NP2 CP5 single 2CP NP2 HN2 single 2CP CP5 CP4 single 2CP CP5 HP51 single 2CP CP5 HP52 single 2CP CP4 CP3 single 2CP CP4 HP41 single 2CP CP4 HP42 single 2CP CP3 OP1 double 2CP CP3 NP1 single 2CP NP1 CP2 single 2CP NP1 HN1 single 2CP CP2 CP1 single 2CP CP2 HP21 single 2CP CP2 HP22 single 2CP CP1 S single 2CP CP1 HP11 single 2CP CP1 HP12 single 2CP P3 O31 double 2CP P3 O32 single 2CP P3 O33 single 2CP O32 H32 single 2CP O33 H33 single 2CP S CS1 single 2CP CS1 CS2 single 2CP CS1 HS11 single 2CP CS1 HS12 single 2CP CS2 CS3 single 2CP CS2 CS4 single 2CP CS2 HS2 single 2CP CS3 HS31 single 2CP CS3 HS32 single 2CP CS3 HS33 single 2CP CS4 OS4 double 2CP CS4 OS5 single 2CP OS5 HOS5 single # data_comp_2DA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 2DA P P . 0.000 2DA O1P O . 0.000 2DA O2P O . 0.000 2DA O3P O . 0.000 2DA O5* O . 0.000 2DA C5* C . 0.000 2DA C4* C . 0.000 2DA O4* O . 0.000 2DA C3* C . 0.000 2DA C2* C . 0.000 2DA C1* C . 0.000 2DA N9 N . 0.000 2DA C8 C . 0.000 2DA N7 N . 0.000 2DA C5 C . 0.000 2DA C6 C . 0.000 2DA N6 N . 0.000 2DA N1 N . 0.000 2DA C2 C . 0.000 2DA N3 N . 0.000 2DA C4 C . 0.000 2DA HOP2 H . 0.000 2DA HOP3 H . 0.000 2DA H5*1 H . 0.000 2DA H5*2 H . 0.000 2DA H4* H . 0.000 2DA H3*1 H . 0.000 2DA H3*2 H . 0.000 2DA H2*1 H . 0.000 2DA H2*2 H . 0.000 2DA H1* H . 0.000 2DA H8 H . 0.000 2DA H2 H . 0.000 2DA HN61 H . 0.000 2DA HN62 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 2DA P O1P double 2DA P O2P single 2DA P O3P single 2DA P O5* single 2DA O2P HOP2 single 2DA O3P HOP3 single 2DA O5* C5* single 2DA C5* C4* single 2DA C5* H5*1 single 2DA C5* H5*2 single 2DA C4* O4* single 2DA C4* C3* single 2DA C4* H4* single 2DA O4* C1* single 2DA C3* C2* single 2DA C3* H3*1 single 2DA C3* H3*2 single 2DA C2* C1* single 2DA C2* H2*1 single 2DA C2* H2*2 single 2DA C1* N9 single 2DA C1* H1* single 2DA N9 C8 single 2DA N9 C4 single 2DA C8 N7 double 2DA C8 H8 single 2DA N7 C5 single 2DA C5 C6 single 2DA C5 C4 double 2DA C6 N6 single 2DA C6 N1 double 2DA N6 HN61 single 2DA N6 HN62 single 2DA N1 C2 single 2DA C2 N3 double 2DA C2 H2 single 2DA N3 C4 single # data_comp_2DP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 2DP C1 C . 0.000 2DP C2 C . 0.000 2DP C3 C . 0.000 2DP C4 C . 0.000 2DP C5 C . 0.000 2DP C6 C . 0.000 2DP C11 C . 0.000 2DP C12 C . 0.000 2DP C13 C . 0.000 2DP C14 C . 0.000 2DP C15 C . 0.000 2DP C16 C . 0.000 2DP C17 C . 0.000 2DP C18 C . 0.000 2DP C19 C . 0.000 2DP C20 C . 0.000 2DP C21 C . 0.000 2DP C22 C . 0.000 2DP C23 C . 0.000 2DP C24 C . 0.000 2DP C25 C . 0.000 2DP C26 C . 0.000 2DP C27 C . 0.000 2DP C28 C . 0.000 2DP C29 C . 0.000 2DP C30 C . 0.000 2DP C41 C . 0.000 2DP C42 C . 0.000 2DP C43 C . 0.000 2DP C44 C . 0.000 2DP C45 C . 0.000 2DP C46 C . 0.000 2DP C47 C . 0.000 2DP C48 C . 0.000 2DP C49 C . 0.000 2DP C50 C . 0.000 2DP C51 C . 0.000 2DP C52 C . 0.000 2DP C53 C . 0.000 2DP C54 C . 0.000 2DP C55 C . 0.000 2DP C56 C . 0.000 2DP C57 C . 0.000 2DP C58 C . 0.000 2DP C59 C . 0.000 2DP C60 C . 0.000 2DP O1 O . 0.000 2DP O2 O . 0.000 2DP O3 O . 0.000 2DP O4 O . 0.000 2DP O5 O . 0.000 2DP O6 O . 0.000 2DP O7 O . 0.000 2DP O8 O . 0.000 2DP O9 O . 0.000 2DP O10 O . 0.000 2DP O11 O . 0.000 2DP P1 P . 0.000 2DP P2 P . 0.000 2DP CM C . 0.000 2DP H11 H . 0.000 2DP H12 H . 0.000 2DP H2 H . 0.000 2DP H31 H . 0.000 2DP H32 H . 0.000 2DP H41 H . 0.000 2DP H42 H . 0.000 2DP H5 H . 0.000 2DP H61 H . 0.000 2DP H62 H . 0.000 2DP H111 H . 0.000 2DP H112 H . 0.000 2DP H121 H . 0.000 2DP H122 H . 0.000 2DP H13 H . 0.000 2DP H141 H . 0.000 2DP H142 H . 0.000 2DP H143 H . 0.000 2DP H151 H . 0.000 2DP H152 H . 0.000 2DP H161 H . 0.000 2DP H162 H . 0.000 2DP H171 H . 0.000 2DP H172 H . 0.000 2DP H18 H . 0.000 2DP H191 H . 0.000 2DP H192 H . 0.000 2DP H193 H . 0.000 2DP H201 H . 0.000 2DP H202 H . 0.000 2DP H211 H . 0.000 2DP H212 H . 0.000 2DP H221 H . 0.000 2DP H222 H . 0.000 2DP H23 H . 0.000 2DP H241 H . 0.000 2DP H242 H . 0.000 2DP H243 H . 0.000 2DP H251 H . 0.000 2DP H252 H . 0.000 2DP H261 H . 0.000 2DP H262 H . 0.000 2DP H271 H . 0.000 2DP H272 H . 0.000 2DP H28 H . 0.000 2DP H291 H . 0.000 2DP H292 H . 0.000 2DP H293 H . 0.000 2DP H301 H . 0.000 2DP H302 H . 0.000 2DP H303 H . 0.000 2DP H411 H . 0.000 2DP H412 H . 0.000 2DP H421 H . 0.000 2DP H422 H . 0.000 2DP H43 H . 0.000 2DP H441 H . 0.000 2DP H442 H . 0.000 2DP H443 H . 0.000 2DP H451 H . 0.000 2DP H452 H . 0.000 2DP H461 H . 0.000 2DP H462 H . 0.000 2DP H471 H . 0.000 2DP H472 H . 0.000 2DP H48 H . 0.000 2DP H491 H . 0.000 2DP H492 H . 0.000 2DP H493 H . 0.000 2DP H501 H . 0.000 2DP H502 H . 0.000 2DP H511 H . 0.000 2DP H512 H . 0.000 2DP H521 H . 0.000 2DP H522 H . 0.000 2DP H53 H . 0.000 2DP H541 H . 0.000 2DP H542 H . 0.000 2DP H543 H . 0.000 2DP H551 H . 0.000 2DP H552 H . 0.000 2DP H561 H . 0.000 2DP H562 H . 0.000 2DP H571 H . 0.000 2DP H572 H . 0.000 2DP H58 H . 0.000 2DP H591 H . 0.000 2DP H592 H . 0.000 2DP H593 H . 0.000 2DP H601 H . 0.000 2DP H602 H . 0.000 2DP H603 H . 0.000 2DP HO5 H . 0.000 2DP HO7 H . 0.000 2DP HOA H . 0.000 2DP HM1 H . 0.000 2DP HM2 H . 0.000 2DP HM3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 2DP C1 C2 single 2DP C1 O1 single 2DP C1 H11 single 2DP C1 H12 single 2DP C2 C3 single 2DP C2 O2 single 2DP C2 H2 single 2DP C3 O3 single 2DP C3 H31 single 2DP C3 H32 single 2DP C4 C5 single 2DP C4 O6 single 2DP C4 H41 single 2DP C4 H42 single 2DP C5 C6 single 2DP C5 O7 single 2DP C5 H5 single 2DP C6 O8 single 2DP C6 H61 single 2DP C6 H62 single 2DP C11 C12 single 2DP C11 O1 single 2DP C11 H111 single 2DP C11 H112 single 2DP C12 C13 single 2DP C12 H121 single 2DP C12 H122 single 2DP C13 C14 single 2DP C13 C15 single 2DP C13 H13 single 2DP C14 H141 single 2DP C14 H142 single 2DP C14 H143 single 2DP C15 C16 single 2DP C15 H151 single 2DP C15 H152 single 2DP C16 C17 single 2DP C16 H161 single 2DP C16 H162 single 2DP C17 C18 single 2DP C17 H171 single 2DP C17 H172 single 2DP C18 C19 single 2DP C18 C20 single 2DP C18 H18 single 2DP C19 H191 single 2DP C19 H192 single 2DP C19 H193 single 2DP C20 C21 single 2DP C20 H201 single 2DP C20 H202 single 2DP C21 C22 single 2DP C21 H211 single 2DP C21 H212 single 2DP C22 C23 single 2DP C22 H221 single 2DP C22 H222 single 2DP C23 C24 single 2DP C23 C25 single 2DP C23 H23 single 2DP C24 H241 single 2DP C24 H242 single 2DP C24 H243 single 2DP C25 C26 single 2DP C25 H251 single 2DP C25 H252 single 2DP C26 C27 single 2DP C26 H261 single 2DP C26 H262 single 2DP C27 C28 single 2DP C27 H271 single 2DP C27 H272 single 2DP C28 C29 single 2DP C28 C30 single 2DP C28 H28 single 2DP C29 H291 single 2DP C29 H292 single 2DP C29 H293 single 2DP C30 H301 single 2DP C30 H302 single 2DP C30 H303 single 2DP C41 C42 single 2DP C41 O2 single 2DP C41 H411 single 2DP C41 H412 single 2DP C42 C43 single 2DP C42 H421 single 2DP C42 H422 single 2DP C43 C44 single 2DP C43 C45 single 2DP C43 H43 single 2DP C44 H441 single 2DP C44 H442 single 2DP C44 H443 single 2DP C45 C46 single 2DP C45 H451 single 2DP C45 H452 single 2DP C46 C47 single 2DP C46 H461 single 2DP C46 H462 single 2DP C47 C48 single 2DP C47 H471 single 2DP C47 H472 single 2DP C48 C49 single 2DP C48 C50 single 2DP C48 H48 single 2DP C49 H491 single 2DP C49 H492 single 2DP C49 H493 single 2DP C50 C51 single 2DP C50 H501 single 2DP C50 H502 single 2DP C51 C52 single 2DP C51 H511 single 2DP C51 H512 single 2DP C52 C53 single 2DP C52 H521 single 2DP C52 H522 single 2DP C53 C54 single 2DP C53 C55 single 2DP C53 H53 single 2DP C54 H541 single 2DP C54 H542 single 2DP C54 H543 single 2DP C55 C56 single 2DP C55 H551 single 2DP C55 H552 single 2DP C56 C57 single 2DP C56 H561 single 2DP C56 H562 single 2DP C57 C58 single 2DP C57 H571 single 2DP C57 H572 single 2DP C58 C59 single 2DP C58 C60 single 2DP C58 H58 single 2DP C59 H591 single 2DP C59 H592 single 2DP C59 H593 single 2DP C60 H601 single 2DP C60 H602 single 2DP C60 H603 single 2DP O3 P1 single 2DP O4 P1 double 2DP O5 P1 single 2DP O5 HO5 single 2DP O6 P1 single 2DP O7 HO7 single 2DP O8 P2 single 2DP O9 P2 double 2DP O10 P2 single 2DP O10 HOA single 2DP O11 P2 single 2DP O11 CM single 2DP CM HM1 single 2DP CM HM2 single 2DP CM HM3 single # data_comp_2DT # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 2DT P P . 0.000 2DT O1P O . 0.000 2DT O2P O . 0.000 2DT O3P O . 0.000 2DT O5* O . 0.000 2DT N1 N . 0.000 2DT C6 C . 0.000 2DT C2 C . 0.000 2DT O2 O . 0.000 2DT N3 N . 0.000 2DT C4 C . 0.000 2DT O4 O . 0.000 2DT C5 C . 0.000 2DT C5M C . 0.000 2DT C2* C . 0.000 2DT C5* C . 0.000 2DT C4* C . 0.000 2DT O4* O . 0.000 2DT C1* C . 0.000 2DT C3* C . 0.000 2DT HOP2 H . 0.000 2DT HOP3 H . 0.000 2DT H6 H . 0.000 2DT HN3 H . 0.000 2DT H5M1 H . 0.000 2DT H5M2 H . 0.000 2DT H5M3 H . 0.000 2DT H2*1 H . 0.000 2DT H2*2 H . 0.000 2DT H5*1 H . 0.000 2DT H5*2 H . 0.000 2DT H4* H . 0.000 2DT H1* H . 0.000 2DT H3*1 H . 0.000 2DT H3*2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 2DT P O1P double 2DT P O2P single 2DT P O3P single 2DT P O5* single 2DT O2P HOP2 single 2DT O3P HOP3 single 2DT O5* C5* single 2DT N1 C6 single 2DT N1 C2 single 2DT N1 C1* single 2DT C6 C5 double 2DT C6 H6 single 2DT C2 O2 double 2DT C2 N3 single 2DT N3 C4 single 2DT N3 HN3 single 2DT C4 O4 double 2DT C4 C5 single 2DT C5 C5M single 2DT C5M H5M1 single 2DT C5M H5M2 single 2DT C5M H5M3 single 2DT C2* C1* single 2DT C2* C3* single 2DT C2* H2*1 single 2DT C2* H2*2 single 2DT C5* C4* single 2DT C5* H5*1 single 2DT C5* H5*2 single 2DT C4* O4* single 2DT C4* C3* single 2DT C4* H4* single 2DT O4* C1* single 2DT C1* H1* single 2DT C3* H3*1 single 2DT C3* H3*2 single # data_comp_2EP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 2EP N1 N . 0.000 2EP C2 C . 0.000 2EP C3 C . 0.000 2EP C4 C . 0.000 2EP C5 C . 0.000 2EP C6 C . 0.000 2EP 'C1'' C . 0.000 2EP 'C2'' C . 0.000 2EP HN1 H . 0.000 2EP H2 H . 0.000 2EP H31 H . 0.000 2EP H32 H . 0.000 2EP H41 H . 0.000 2EP H42 H . 0.000 2EP H51 H . 0.000 2EP H52 H . 0.000 2EP H61 H . 0.000 2EP H62 H . 0.000 2EP 'H1'1' H . 0.000 2EP 'H1'2' H . 0.000 2EP 'H2'1' H . 0.000 2EP 'H2'2' H . 0.000 2EP 'H2'3' H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 2EP N1 C2 single 2EP N1 C6 single 2EP N1 HN1 single 2EP C2 C3 single 2EP C2 'C1'' single 2EP C2 H2 single 2EP C3 C4 single 2EP C3 H31 single 2EP C3 H32 single 2EP C4 C5 single 2EP C4 H41 single 2EP C4 H42 single 2EP C5 C6 single 2EP C5 H51 single 2EP C5 H52 single 2EP C6 H61 single 2EP C6 H62 single 2EP 'C1'' 'C2'' single 2EP 'C1'' 'H1'1' single 2EP 'C1'' 'H1'2' single 2EP 'C2'' 'H2'1' single 2EP 'C2'' 'H2'2' single 2EP 'C2'' 'H2'3' single # data_comp_2EZ # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 2EZ N1 N . 0.000 2EZ C2 C . 0.000 2EZ N3 N . 0.000 2EZ C4 C . 0.000 2EZ C5 C . 0.000 2EZ C6 C . 0.000 2EZ C7 C . 0.000 2EZ HN1 H . 0.000 2EZ H4 H . 0.000 2EZ H5 H . 0.000 2EZ H61 H . 0.000 2EZ H62 H . 0.000 2EZ H71 H . 0.000 2EZ H72 H . 0.000 2EZ H73 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 2EZ N1 C2 single 2EZ N1 C5 single 2EZ N1 HN1 single 2EZ C2 N3 double 2EZ C2 C6 single 2EZ N3 C4 single 2EZ C4 C5 double 2EZ C4 H4 single 2EZ C5 H5 single 2EZ C6 C7 single 2EZ C6 H61 single 2EZ C6 H62 single 2EZ C7 H71 single 2EZ C7 H72 single 2EZ C7 H73 single # data_comp_2FP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 2FP P1 P . 0.000 2FP O1 O . 0.000 2FP C1 C . 0.000 2FP C2 C . 0.000 2FP O2 O . 0.000 2FP C3 C . 0.000 2FP O3 O . 0.000 2FP C4 C . 0.000 2FP O4 O . 0.000 2FP C5 C . 0.000 2FP O5 O . 0.000 2FP C6 C . 0.000 2FP O6 O . 0.000 2FP O11 O . 0.000 2FP O12 O . 0.000 2FP O13 O . 0.000 2FP P6 P . 0.000 2FP O61 O . 0.000 2FP O62 O . 0.000 2FP O63 O . 0.000 2FP H11 H . 0.000 2FP H12 H . 0.000 2FP H2 H . 0.000 2FP HO2 H . 0.000 2FP H3 H . 0.000 2FP HO3 H . 0.000 2FP H4 H . 0.000 2FP HO4 H . 0.000 2FP H61 H . 0.000 2FP H62 H . 0.000 2FP HOB H . 0.000 2FP HOC H . 0.000 2FP HO62 H . 0.000 2FP HO63 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 2FP P1 O1 single 2FP P1 O11 single 2FP P1 O12 single 2FP P1 O13 double 2FP O1 C1 single 2FP C1 C2 single 2FP C1 H11 single 2FP C1 H12 single 2FP C2 O2 single 2FP C2 C3 single 2FP C2 H2 single 2FP O2 HO2 single 2FP C3 O3 single 2FP C3 C4 single 2FP C3 H3 single 2FP O3 HO3 single 2FP C4 O4 single 2FP C4 C5 single 2FP C4 H4 single 2FP O4 HO4 single 2FP C5 O5 double 2FP C5 C6 single 2FP C6 O6 single 2FP C6 H61 single 2FP C6 H62 single 2FP O6 P6 single 2FP O11 HOB single 2FP O12 HOC single 2FP P6 O61 double 2FP P6 O62 single 2FP P6 O63 single 2FP O62 HO62 single 2FP O63 HO63 single # data_comp_2FU # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 2FU C1 C . 0.000 2FU O3 O . 0.000 2FU C2 C . 0.000 2FU C7 C . 0.000 2FU C5 C . 0.000 2FU O8 O . 0.000 2FU H1 H . 0.000 2FU H2 H . 0.000 2FU H7 H . 0.000 2FU H5 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 2FU C1 C2 single 2FU C1 C5 double 2FU C1 H1 single 2FU O3 C2 double 2FU C2 H2 single 2FU C7 C5 single 2FU C7 O8 double 2FU C7 H7 single 2FU C5 H5 single # data_comp_2GL # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 2GL O1 O . 0.000 2GL C1 C . 0.000 2GL C2 C . 0.000 2GL C3 C . 0.000 2GL O3 O . 0.000 2GL C4 C . 0.000 2GL O4 O . 0.000 2GL CME C . 0.000 2GL CO4 C . 0.000 2GL OC4 O . 0.000 2GL C5 C . 0.000 2GL O5 O . 0.000 2GL C6 C . 0.000 2GL HO1 H . 0.000 2GL H1 H . 0.000 2GL HO3 H . 0.000 2GL H4 H . 0.000 2GL H5 H . 0.000 2GL H21 H . 0.000 2GL H22 H . 0.000 2GL H3 H . 0.000 2GL HM41 H . 0.000 2GL HM42 H . 0.000 2GL HM43 H . 0.000 2GL H61 H . 0.000 2GL H62 H . 0.000 2GL H63 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 2GL O1 C1 single 2GL O1 HO1 single 2GL C1 C2 single 2GL C1 O5 single 2GL C1 H1 single 2GL C2 C3 single 2GL C2 H21 single 2GL C2 H22 single 2GL C3 C4 single 2GL C3 O3 single 2GL C3 H3 single 2GL O3 HO3 single 2GL C4 O4 single 2GL C4 C5 single 2GL C4 H4 single 2GL O4 CO4 single 2GL CME CO4 single 2GL CME HM41 single 2GL CME HM42 single 2GL CME HM43 single 2GL CO4 OC4 double 2GL C5 O5 single 2GL C5 C6 single 2GL C5 H5 single 2GL C6 H61 single 2GL C6 H62 single 2GL C6 H63 single # data_comp_2HP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 2HP P P . 0.000 2HP O1 O . 0.000 2HP O2 O . -1.000 2HP O3 O . 0.000 2HP O4 O . 0.000 2HP HO3 H . 0.000 2HP HO4 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 2HP P O1 double 2HP P O2 single 2HP P O3 single 2HP P O4 single 2HP O3 HO3 single 2HP O4 HO4 single # data_comp_2IB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 2IB C C . 0.000 2IB C1 C . 0.000 2IB C2 C . 0.000 2IB C3 C . 0.000 2IB C4 C . 0.000 2IB C5 C . 0.000 2IB C6 C . 0.000 2IB I2 I . 0.000 2IB H1 H . 0.000 2IB H2 H . 0.000 2IB H3 H . 0.000 2IB H4 H . 0.000 2IB H5 H . 0.000 2IB H6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 2IB C C1 single 2IB C H1 single 2IB C H2 single 2IB C1 C2 single 2IB C1 C6 double 2IB C2 C3 double 2IB C2 I2 single 2IB C3 C4 single 2IB C3 H3 single 2IB C4 C5 double 2IB C4 H4 single 2IB C5 C6 single 2IB C5 H5 single 2IB C6 H6 single # data_comp_2MA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 2MA P P . 0.000 2MA O1P O . 0.000 2MA O2P O . 0.000 2MA O3P O . 0.000 2MA O5* O . 0.000 2MA C5* C . 0.000 2MA C4* C . 0.000 2MA O4* O . 0.000 2MA C3* C . 0.000 2MA O3* O . 0.000 2MA C2* C . 0.000 2MA O2* O . 0.000 2MA C1* C . 0.000 2MA N9 N . 0.000 2MA C8 C . 0.000 2MA N7 N . 0.000 2MA C5 C . 0.000 2MA C6 C . 0.000 2MA N6 N . 0.000 2MA N1 N . 0.000 2MA C2 C . 0.000 2MA CM2 C . 0.000 2MA N3 N . 0.000 2MA C4 C . 0.000 2MA HOP2 H . 0.000 2MA HOP3 H . 0.000 2MA H5*1 H . 0.000 2MA H5*2 H . 0.000 2MA H4* H . 0.000 2MA H3* H . 0.000 2MA HO3* H . 0.000 2MA H2* H . 0.000 2MA HO2* H . 0.000 2MA H1* H . 0.000 2MA HN1 H . 0.000 2MA HM21 H . 0.000 2MA HM22 H . 0.000 2MA HM23 H . 0.000 2MA H8 H . 0.000 2MA HN6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 2MA P O1P double 2MA P O2P single 2MA P O3P single 2MA P O5* single 2MA O2P HOP2 single 2MA O3P HOP3 single 2MA O5* C5* single 2MA C5* C4* single 2MA C5* H5*1 single 2MA C5* H5*2 single 2MA C4* O4* single 2MA C4* C3* single 2MA C4* H4* single 2MA O4* C1* single 2MA C3* O3* single 2MA C3* C2* single 2MA C3* H3* single 2MA O3* HO3* single 2MA C2* O2* single 2MA C2* C1* single 2MA C2* H2* single 2MA O2* HO2* single 2MA C1* N9 single 2MA C1* H1* single 2MA N9 C8 single 2MA N9 C4 single 2MA C8 N7 double 2MA C8 H8 single 2MA N7 C5 single 2MA C5 C6 single 2MA C5 C4 double 2MA C6 N6 double 2MA C6 N1 single 2MA N6 HN6 single 2MA N1 C2 single 2MA N1 HN1 single 2MA C2 N3 double 2MA C2 CM2 single 2MA CM2 HM21 single 2MA CM2 HM22 single 2MA CM2 HM23 single 2MA N3 C4 single # data_comp_2MD # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 2MD PB P . 0.000 2MD O3B O . 0.000 2MD O1B O . 0.000 2MD O2B O . 0.000 2MD O3A O . 0.000 2MD C10 C . 0.000 2MD C11 C . 0.000 2MD O11 O . 0.000 2MD C12 C . 0.000 2MD S12 S . 0.000 2MD C13 C . 0.000 2MD S13 S . 0.000 2MD C14 C . 0.000 2MD N15 N . 0.000 2MD C16 C . 0.000 2MD C15 C . 0.000 2MD O14 O . 0.000 2MD N17 N . 0.000 2MD C17 C . 0.000 2MD N16 N . 0.000 2MD N18 N . 0.000 2MD C20 C . 0.000 2MD N8 N . 0.000 2MD C7 C . 0.000 2MD PA P . 0.000 2MD O1A O . 0.000 2MD O2A O . 0.000 2MD O5* O . 0.000 2MD C5* C . 0.000 2MD C4* C . 0.000 2MD O4* O . 0.000 2MD C1* C . 0.000 2MD N9 N . 0.000 2MD C4 C . 0.000 2MD N3 N . 0.000 2MD C2 C . 0.000 2MD N2 N . 0.000 2MD N1 N . 0.000 2MD C6 C . 0.000 2MD O6 O . 0.000 2MD C5 C . 0.000 2MD N7 N . 0.000 2MD C8 C . 0.000 2MD C2* C . 0.000 2MD O2* O . 0.000 2MD C3* C . 0.000 2MD O3* O . 0.000 2MD BHO2 H . 0.000 2MD H101 H . 0.000 2MD H102 H . 0.000 2MD H11 H . 0.000 2MD H12 H . 0.000 2MD H13 H . 0.000 2MD H14 H . 0.000 2MD HNF H . 0.000 2MD HNH H . 0.000 2MD HNG1 H . 0.000 2MD HNG2 H . 0.000 2MD HN8 H . 0.000 2MD H7 H . 0.000 2MD AHO2 H . 0.000 2MD H5*1 H . 0.000 2MD H5*2 H . 0.000 2MD H4* H . 0.000 2MD H1* H . 0.000 2MD HN21 H . 0.000 2MD HN22 H . 0.000 2MD HN1 H . 0.000 2MD H8 H . 0.000 2MD H2* H . 0.000 2MD HO2* H . 0.000 2MD H3* H . 0.000 2MD HO3* H . 0.000 2MD HS2 H . 0.000 2MD HS3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 2MD PB O3B single 2MD PB O1B double 2MD PB O2B single 2MD PB O3A single 2MD O3B PA single 2MD O2B BHO2 single 2MD O3A C10 single 2MD C10 C11 single 2MD C10 H101 single 2MD C10 H102 single 2MD C11 O11 single 2MD C11 C12 single 2MD C11 H11 single 2MD O11 C7 single 2MD C12 S12 single 2MD C12 C13 single 2MD C12 H12 single 2MD S12 HS2 single 2MD C13 S13 single 2MD C13 C14 single 2MD C13 H13 single 2MD S13 HS3 single 2MD C14 N15 single 2MD C14 C7 single 2MD C14 H14 single 2MD N15 C16 single 2MD N15 HNF single 2MD C16 C15 single 2MD C16 C20 double 2MD C15 O14 double 2MD C15 N17 single 2MD N17 C17 single 2MD N17 HNH single 2MD C17 N16 single 2MD C17 N18 double 2MD N16 HNG1 single 2MD N16 HNG2 single 2MD N18 C20 single 2MD C20 N8 single 2MD N8 C7 single 2MD N8 HN8 single 2MD C7 H7 single 2MD PA O1A double 2MD PA O2A single 2MD PA O5* single 2MD O2A AHO2 single 2MD O5* C5* single 2MD C5* C4* single 2MD C5* H5*1 single 2MD C5* H5*2 single 2MD C4* O4* single 2MD C4* C3* single 2MD C4* H4* single 2MD O4* C1* single 2MD C1* N9 single 2MD C1* C2* single 2MD C1* H1* single 2MD N9 C4 single 2MD N9 C8 single 2MD C4 N3 single 2MD C4 C5 double 2MD N3 C2 double 2MD C2 N2 single 2MD C2 N1 single 2MD N2 HN21 single 2MD N2 HN22 single 2MD N1 C6 single 2MD N1 HN1 single 2MD C6 O6 double 2MD C6 C5 single 2MD C5 N7 single 2MD N7 C8 double 2MD C8 H8 single 2MD C2* O2* single 2MD C2* C3* single 2MD C2* H2* single 2MD O2* HO2* single 2MD C3* O3* single 2MD C3* H3* single 2MD O3* HO3* single # data_comp_2ME # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 2ME CA* C . 0.000 2ME CB* C . 0.000 2ME OC* O . 0.000 2ME CD* C . 0.000 2ME HA*1 H . 0.000 2ME HA*2 H . 0.000 2ME HB*1 H . 0.000 2ME HB*2 H . 0.000 2ME HD*1 H . 0.000 2ME HD*2 H . 0.000 2ME HD*3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 2ME CA* CB* single 2ME CA* HA*1 single 2ME CA* HA*2 single 2ME CB* OC* single 2ME CB* HB*1 single 2ME CB* HB*2 single 2ME OC* CD* single 2ME CD* HD*1 single 2ME CD* HD*2 single 2ME CD* HD*3 single # data_comp_2MO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 2MO MO MO . 4.000 2MO OT1 O . 0.000 2MO OT2 O . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 2MO MO OT1 double 2MO MO OT2 double # data_comp_2MZ # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 2MZ N1 N . 0.000 2MZ C2 C . 0.000 2MZ N3 N . 0.000 2MZ C4 C . 0.000 2MZ C5 C . 0.000 2MZ C6 C . 0.000 2MZ HN1 H . 0.000 2MZ H4 H . 0.000 2MZ H5 H . 0.000 2MZ H61 H . 0.000 2MZ H62 H . 0.000 2MZ H63 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 2MZ N1 C2 single 2MZ N1 C5 single 2MZ N1 HN1 single 2MZ C2 N3 double 2MZ C2 C6 single 2MZ N3 C4 single 2MZ C4 C5 double 2MZ C4 H4 single 2MZ C5 H5 single 2MZ C6 H61 single 2MZ C6 H62 single 2MZ C6 H63 single # data_comp_2NO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 2NO N N . 0.000 2NO O1 O . 0.000 2NO O2 O . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 2NO N O1 double 2NO N O2 double # data_comp_2OG # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 2OG C1 C . 0.000 2OG C2 C . 0.000 2OG C3 C . 0.000 2OG C4 C . 0.000 2OG C5 C . 0.000 2OG O1 O . 0.000 2OG O2 O . 0.000 2OG 'O2'' O . 0.000 2OG O3 O . 0.000 2OG O4 O . 0.000 2OG H31 H . 0.000 2OG H32 H . 0.000 2OG H41 H . 0.000 2OG H42 H . 0.000 2OG HO2 H . 0.000 2OG HO4 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 2OG C1 C2 single 2OG C1 O1 double 2OG C1 O2 single 2OG C2 C3 single 2OG C2 'O2'' double 2OG C3 C4 single 2OG C3 H31 single 2OG C3 H32 single 2OG C4 C5 single 2OG C4 H41 single 2OG C4 H42 single 2OG C5 O3 double 2OG C5 O4 single 2OG O2 HO2 single 2OG O4 HO4 single # data_comp_2PA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 2PA N4 N . 0.000 2PA N5 N . 0.000 2PA O1 O . 0.000 2PA P2 P . 0.000 2PA O3 O . 0.000 2PA HN41 H . 0.000 2PA HN42 H . 0.000 2PA HN51 H . 0.000 2PA HN52 H . 0.000 2PA HO31 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 2PA N4 P2 single 2PA N4 HN41 single 2PA N4 HN42 single 2PA N5 P2 single 2PA N5 HN51 single 2PA N5 HN52 single 2PA O1 P2 double 2PA P2 O3 single 2PA O3 HO31 single # data_comp_2PE # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 2PE O1 O . 0.000 2PE C2 C . 0.000 2PE C3 C . 0.000 2PE O4 O . 0.000 2PE C5 C . 0.000 2PE C6 C . 0.000 2PE O7 O . 0.000 2PE C8 C . 0.000 2PE C9 C . 0.000 2PE O10 O . 0.000 2PE C11 C . 0.000 2PE C12 C . 0.000 2PE O13 O . 0.000 2PE C14 C . 0.000 2PE C15 C . 0.000 2PE O16 O . 0.000 2PE C17 C . 0.000 2PE C18 C . 0.000 2PE O19 O . 0.000 2PE C20 C . 0.000 2PE C21 C . 0.000 2PE O22 O . 0.000 2PE C23 C . 0.000 2PE C24 C . 0.000 2PE O25 O . 0.000 2PE C26 C . 0.000 2PE C27 C . 0.000 2PE O28 O . 0.000 2PE HO1 H . 0.000 2PE H21 H . 0.000 2PE H22 H . 0.000 2PE H31 H . 0.000 2PE H32 H . 0.000 2PE H51 H . 0.000 2PE H52 H . 0.000 2PE H61 H . 0.000 2PE H62 H . 0.000 2PE H81 H . 0.000 2PE H82 H . 0.000 2PE H91 H . 0.000 2PE H92 H . 0.000 2PE H111 H . 0.000 2PE H112 H . 0.000 2PE H121 H . 0.000 2PE H122 H . 0.000 2PE H141 H . 0.000 2PE H142 H . 0.000 2PE H151 H . 0.000 2PE H152 H . 0.000 2PE H171 H . 0.000 2PE H172 H . 0.000 2PE H181 H . 0.000 2PE H182 H . 0.000 2PE H201 H . 0.000 2PE H202 H . 0.000 2PE H211 H . 0.000 2PE H212 H . 0.000 2PE H231 H . 0.000 2PE H232 H . 0.000 2PE H241 H . 0.000 2PE H242 H . 0.000 2PE H261 H . 0.000 2PE H262 H . 0.000 2PE H271 H . 0.000 2PE H272 H . 0.000 2PE HO2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 2PE O1 C2 single 2PE O1 HO1 single 2PE C2 C3 single 2PE C2 H21 single 2PE C2 H22 single 2PE C3 O4 single 2PE C3 H31 single 2PE C3 H32 single 2PE O4 C5 single 2PE C5 C6 single 2PE C5 H51 single 2PE C5 H52 single 2PE C6 O7 single 2PE C6 H61 single 2PE C6 H62 single 2PE O7 C8 single 2PE C8 C9 single 2PE C8 H81 single 2PE C8 H82 single 2PE C9 O10 single 2PE C9 H91 single 2PE C9 H92 single 2PE O10 C11 single 2PE C11 C12 single 2PE C11 H111 single 2PE C11 H112 single 2PE C12 O13 single 2PE C12 H121 single 2PE C12 H122 single 2PE O13 C14 single 2PE C14 C15 single 2PE C14 H141 single 2PE C14 H142 single 2PE C15 O16 single 2PE C15 H151 single 2PE C15 H152 single 2PE O16 C17 single 2PE C17 C18 single 2PE C17 H171 single 2PE C17 H172 single 2PE C18 O19 single 2PE C18 H181 single 2PE C18 H182 single 2PE O19 C20 single 2PE C20 C21 single 2PE C20 H201 single 2PE C20 H202 single 2PE C21 O22 single 2PE C21 H211 single 2PE C21 H212 single 2PE O22 C23 single 2PE C23 C24 single 2PE C23 H231 single 2PE C23 H232 single 2PE C24 O25 single 2PE C24 H241 single 2PE C24 H242 single 2PE O25 C26 single 2PE C26 C27 single 2PE C26 H261 single 2PE C26 H262 single 2PE C27 O28 single 2PE C27 H271 single 2PE C27 H272 single 2PE O28 HO2 single # data_comp_2PG # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 2PG C1 C . 0.000 2PG C2 C . 0.000 2PG C3 C . 0.000 2PG P P . 0.000 2PG O1 O . 0.000 2PG O2 O . 0.000 2PG O3 O . 0.000 2PG O1P O . 0.000 2PG O2P O . 0.000 2PG O3P O . 0.000 2PG O4P O . 0.000 2PG HO2 H . 0.000 2PG H2 H . 0.000 2PG H31 H . 0.000 2PG H32 H . 0.000 2PG H3 H . 0.000 2PG HOP3 H . 0.000 2PG HOP4 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 2PG C1 O1 double 2PG C1 O2 single 2PG C1 C2 single 2PG C2 C3 single 2PG C2 O1P single 2PG C2 H2 single 2PG C3 O3 single 2PG C3 H31 single 2PG C3 H32 single 2PG P O1P single 2PG P O2P double 2PG P O3P single 2PG P O4P single 2PG O2 HO2 single 2PG O3 H3 single 2PG O3P HOP3 single 2PG O4P HOP4 single # data_comp_2PH # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 2PH N1 N . 0.000 2PH C2 C . 0.000 2PH C3 C . 0.000 2PH N4 N . 0.000 2PH N5 N . 0.000 2PH C6 C . 0.000 2PH N6 N . 0.000 2PH N7 N . 0.000 2PH C8 C . 0.000 2PH O8 O . 0.000 2PH C9 C . 0.000 2PH C10 C . 0.000 2PH C11 C . 0.000 2PH O4 O . 0.000 2PH P1 P . 0.000 2PH O1P O . 0.000 2PH O2P O . 0.000 2PH O3P O . 0.000 2PH P2 P . 0.000 2PH O4P O . 0.000 2PH O5P O . 0.000 2PH O6P O . 0.000 2PH H31 H . 0.000 2PH H32 H . 0.000 2PH HN4 H . 0.000 2PH HN61 H . 0.000 2PH HN62 H . 0.000 2PH HN7 H . 0.000 2PH H111 H . 0.000 2PH H112 H . 0.000 2PH HOP2 H . 0.000 2PH HOP5 H . 0.000 2PH HOP6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 2PH N1 C2 double 2PH N1 C9 single 2PH C2 C3 single 2PH C2 C11 single 2PH C3 N4 single 2PH C3 H31 single 2PH C3 H32 single 2PH N4 C10 single 2PH N4 HN4 single 2PH N5 C6 double 2PH N5 C10 single 2PH C6 N7 single 2PH C6 N6 single 2PH N6 HN61 single 2PH N6 HN62 single 2PH N7 C8 single 2PH N7 HN7 single 2PH C8 C9 single 2PH C8 O8 double 2PH C9 C10 double 2PH C11 O4 single 2PH C11 H111 single 2PH C11 H112 single 2PH O4 P1 single 2PH P1 O1P double 2PH P1 O2P single 2PH P1 O3P single 2PH O2P HOP2 single 2PH O3P P2 single 2PH P2 O4P double 2PH P2 O5P single 2PH P2 O6P single 2PH O5P HOP5 single 2PH O6P HOP6 single # data_comp_2PL # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 2PL C1 C . 0.000 2PL C2 C . 0.000 2PL P P . 0.000 2PL O11 O . 0.000 2PL O12 O . 0.000 2PL O1P O . 0.000 2PL O2P O . 0.000 2PL O3P O . 0.000 2PL O4P O . 0.000 2PL H21 H . 0.000 2PL H22 H . 0.000 2PL H12 H . 0.000 2PL HOP3 H . 0.000 2PL HOP4 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 2PL C1 C2 single 2PL C1 O11 double 2PL C1 O12 single 2PL C2 O1P single 2PL C2 H21 single 2PL C2 H22 single 2PL P O1P single 2PL P O2P double 2PL P O3P single 2PL P O4P single 2PL O12 H12 single 2PL O3P HOP3 single 2PL O4P HOP4 single # data_comp_2PP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 2PP C1 C . 0.000 2PP C2 C . 0.000 2PP C3 C . 0.000 2PP C4 C . 0.000 2PP C5 C . 0.000 2PP 'C1'' C . 0.000 2PP 'C2'' C . 0.000 2PP 'C3'' C . 0.000 2PP O1 O . 0.000 2PP O2 O . 0.000 2PP H2 H . 0.000 2PP H31 H . 0.000 2PP H32 H . 0.000 2PP H41 H . 0.000 2PP H42 H . 0.000 2PP H51 H . 0.000 2PP H52 H . 0.000 2PP H53 H . 0.000 2PP 'H1'1' H . 0.000 2PP 'H1'2' H . 0.000 2PP 'H2'1' H . 0.000 2PP 'H2'2' H . 0.000 2PP 'H3'1' H . 0.000 2PP 'H3'2' H . 0.000 2PP 'H3'3' H . 0.000 2PP HO2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 2PP C1 C2 single 2PP C1 O1 double 2PP C1 O2 single 2PP C2 C3 single 2PP C2 'C1'' single 2PP C2 H2 single 2PP C3 C4 single 2PP C3 H31 single 2PP C3 H32 single 2PP C4 C5 single 2PP C4 H41 single 2PP C4 H42 single 2PP C5 H51 single 2PP C5 H52 single 2PP C5 H53 single 2PP 'C1'' 'C2'' single 2PP 'C1'' 'H1'1' single 2PP 'C1'' 'H1'2' single 2PP 'C2'' 'C3'' single 2PP 'C2'' 'H2'1' single 2PP 'C2'' 'H2'2' single 2PP 'C3'' 'H3'1' single 2PP 'C3'' 'H3'2' single 2PP 'C3'' 'H3'3' single 2PP O2 HO2 single # data_comp_2TB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 2TB C1 C . 0.000 2TB C2 C . 0.000 2TB C3 C . 0.000 2TB C4 C . 0.000 2TB C5 C . 0.000 2TB C6 C . 0.000 2TB N1 N . 1.000 2TB N3 N . 1.000 2TB O5 O . 0.000 2TB O4 O . 0.000 2TB O6 O . 0.000 2TB H1 H . 0.000 2TB H21 H . 0.000 2TB H22 H . 0.000 2TB H3 H . 0.000 2TB H4 H . 0.000 2TB HO4 H . 0.000 2TB H5 H . 0.000 2TB H6 H . 0.000 2TB HN11 H . 0.000 2TB HN12 H . 0.000 2TB HN13 H . 0.000 2TB HN31 H . 0.000 2TB HN32 H . 0.000 2TB HN33 H . 0.000 2TB HO5 H . 0.000 2TB HO6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 2TB C1 C6 single 2TB C1 C2 single 2TB C1 N1 single 2TB C1 H1 single 2TB C2 C3 single 2TB C2 H21 single 2TB C2 H22 single 2TB C3 C4 single 2TB C3 N3 single 2TB C3 H3 single 2TB C4 C5 single 2TB C4 O4 single 2TB C4 H4 single 2TB C5 C6 single 2TB C5 O5 single 2TB C5 H5 single 2TB C6 O6 single 2TB C6 H6 single 2TB N1 HN11 single 2TB N1 HN12 single 2TB N1 HN13 single 2TB N3 HN31 single 2TB N3 HN32 single 2TB N3 HN33 single 2TB O5 HO5 single 2TB O4 HO4 single 2TB O6 HO6 single # data_comp_345 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 345 C1 C . 0.000 345 C2 C . 0.000 345 C3 C . 0.000 345 C4 C . 0.000 345 C5 C . 0.000 345 C6 C . 0.000 345 O11 O . 0.000 345 C12 C . 0.000 345 C13 C . 0.000 345 C14 C . 0.000 345 C15 C . 0.000 345 C16 C . 0.000 345 C17 C . 0.000 345 S22 S . 0.000 345 O23 O . 0.000 345 O24 O . 0.000 345 C25 C . 0.000 345 C26 C . 0.000 345 C27 C . 0.000 345 O28 O . 0.000 345 C29 C . 0.000 345 C30 C . 0.000 345 C39 C . 0.000 345 C40 C . 0.000 345 N43 N . 0.000 345 O44 O . 0.000 345 O45 O . 0.000 345 CL4 CL . 0.000 345 H261 H . 0.000 345 H262 H . 0.000 345 H271 H . 0.000 345 H272 H . 0.000 345 H291 H . 0.000 345 H292 H . 0.000 345 H301 H . 0.000 345 H302 H . 0.000 345 H391 H . 0.000 345 H392 H . 0.000 345 HN H . 0.000 345 HO H . 0.000 345 H2 H . 0.000 345 H3 H . 0.000 345 H5 H . 0.000 345 H6 H . 0.000 345 H13 H . 0.000 345 H14 H . 0.000 345 H16 H . 0.000 345 H17 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 345 C1 C2 double 345 C1 C6 single 345 C1 O11 single 345 C2 C3 single 345 C2 H2 single 345 C3 C4 double 345 C3 H3 single 345 C4 C5 single 345 C4 CL4 single 345 C5 C6 double 345 C5 H5 single 345 C6 H6 single 345 O11 C12 single 345 C12 C13 double 345 C12 C17 single 345 C13 C14 single 345 C13 H13 single 345 C14 C15 double 345 C14 H14 single 345 C15 C16 single 345 C15 S22 single 345 C16 C17 double 345 C16 H16 single 345 C17 H17 single 345 S22 O23 double 345 S22 O24 double 345 S22 C25 single 345 C25 C26 single 345 C25 C30 single 345 C25 C39 single 345 C26 C27 single 345 C26 H261 single 345 C26 H262 single 345 C27 O28 single 345 C27 H271 single 345 C27 H272 single 345 O28 C29 single 345 C29 C30 single 345 C29 H291 single 345 C29 H292 single 345 C30 H301 single 345 C30 H302 single 345 C39 C40 single 345 C39 H391 single 345 C39 H392 single 345 C40 N43 single 345 C40 O44 double 345 N43 O45 single 345 N43 HN single 345 O45 HO single # data_comp_35G # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 35G P P . 0.000 35G O1P O . 0.000 35G O2P O . 0.000 35G O5* O . 0.000 35G C5* C . 0.000 35G C4* C . 0.000 35G O4* O . 0.000 35G C3* C . 0.000 35G O3* O . 0.000 35G C2* C . 0.000 35G O2* O . 0.000 35G C1* C . 0.000 35G N9 N . 0.000 35G C8 C . 0.000 35G N7 N . 0.000 35G C5 C . 0.000 35G C6 C . 0.000 35G O6 O . 0.000 35G N1 N . 0.000 35G C2 C . 0.000 35G N2 N . 0.000 35G N3 N . 0.000 35G C4 C . 0.000 35G HOP2 H . 0.000 35G H1* H . 0.000 35G H2* H . 0.000 35G H3* H . 0.000 35G H4* H . 0.000 35G HO2* H . 0.000 35G H5*1 H . 0.000 35G H5*2 H . 0.000 35G H8 H . 0.000 35G HN1 H . 0.000 35G HN21 H . 0.000 35G HN22 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 35G P O1P double 35G P O2P single 35G P O3* single 35G P O5* single 35G O2P HOP2 single 35G O5* C5* single 35G C5* C4* single 35G C5* H5*1 single 35G C5* H5*2 single 35G C4* O4* single 35G C4* C3* single 35G C4* H4* single 35G O4* C1* single 35G C3* O3* single 35G C3* C2* single 35G C3* H3* single 35G C2* O2* single 35G C2* C1* single 35G C2* H2* single 35G O2* HO2* single 35G C1* N9 single 35G C1* H1* single 35G N9 C8 single 35G N9 C4 single 35G C8 N7 double 35G C8 H8 single 35G N7 C5 single 35G C5 C6 single 35G C5 C4 double 35G C6 O6 double 35G C6 N1 single 35G N1 C2 single 35G N1 HN1 single 35G C2 N2 single 35G C2 N3 double 35G N2 HN21 single 35G N2 HN22 single 35G N3 C4 single # data_comp_3AP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 3AP N1 N . 1.000 3AP C2 C . 0.000 3AP C3 C . 0.000 3AP C4 C . 0.000 3AP C5 C . 0.000 3AP C6 C . 0.000 3AP N3 N . 0.000 3AP HN1 H . 0.000 3AP H2 H . 0.000 3AP H4 H . 0.000 3AP H5 H . 0.000 3AP H6 H . 0.000 3AP HN31 H . 0.000 3AP HN32 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 3AP N1 C2 single 3AP N1 C6 double 3AP N1 HN1 single 3AP C2 C3 double 3AP C2 H2 single 3AP C3 C4 single 3AP C3 N3 single 3AP C4 C5 double 3AP C4 H4 single 3AP C5 C6 single 3AP C5 H5 single 3AP C6 H6 single 3AP N3 HN31 single 3AP N3 HN32 single # data_comp_3CN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 3CN CA C . 0.000 3CN CB C . 0.000 3CN CC C . 0.000 3CN ND N . 0.000 3CN HA1 H . 0.000 3CN HA2 H . 0.000 3CN HB1 H . 0.000 3CN HB2 H . 0.000 3CN HC1 H . 0.000 3CN HC2 H . 0.000 3CN HND1 H . 0.000 3CN HND2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 3CN CA HA1 single 3CN CA HA2 single 3CN CA CB single 3CN CB CC single 3CN CB HB1 single 3CN CB HB2 single 3CN CC ND single 3CN CC HC1 single 3CN CC HC2 single 3CN ND HND1 single 3CN ND HND2 single # data_comp_3CP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 3CP C8 C . 0.000 3CP N9 N . 0.000 3CP C4 C . 0.000 3CP C5 C . 0.000 3CP N7 N . 0.000 3CP N3 N . 0.000 3CP C2 C . 0.000 3CP N1 N . 0.000 3CP C6 C . 0.000 3CP N6 N . 0.000 3CP 'C1'' C . 0.000 3CP 'C2'' C . 0.000 3CP 'O2'' O . 0.000 3CP 'C3'' C . 0.000 3CP 'O3'' O . 0.000 3CP 'C4'' C . 0.000 3CP 'O4'' O . 0.000 3CP 'C5'' C . 0.000 3CP 'O5'' O . 0.000 3CP P1 P . 0.000 3CP O11 O . 0.000 3CP O12 O . 0.000 3CP O6 O . 0.000 3CP P2 P . 0.000 3CP O21 O . 0.000 3CP O22 O . 0.000 3CP O7 O . 0.000 3CP CPB C . 0.000 3CP CPA C . 0.000 3CP CP7 C . 0.000 3CP CP9 C . 0.000 3CP CP8 C . 0.000 3CP OP3 O . 0.000 3CP CP6 C . 0.000 3CP OP2 O . 0.000 3CP NP2 N . 0.000 3CP CP5 C . 0.000 3CP CP4 C . 0.000 3CP CP3 C . 0.000 3CP OP1 O . 0.000 3CP NP1 N . 0.000 3CP CP2 C . 0.000 3CP CP1 C . 0.000 3CP P3 P . 0.000 3CP O31 O . 0.000 3CP O32 O . 0.000 3CP O33 O . 0.000 3CP S S . 0.000 3CP CS1 C . 0.000 3CP CS2 C . 0.000 3CP CS3 C . 0.000 3CP CS4 C . 0.000 3CP OS4 O . 0.000 3CP OS5 O . 0.000 3CP H8 H . 0.000 3CP H2 H . 0.000 3CP H61 H . 0.000 3CP H62 H . 0.000 3CP 'H1'' H . 0.000 3CP 'H2'' H . 0.000 3CP 'HO'2' H . 0.000 3CP 'H3'' H . 0.000 3CP 'H4'' H . 0.000 3CP 'H5'1' H . 0.000 3CP 'H5'2' H . 0.000 3CP H12 H . 0.000 3CP H22 H . 0.000 3CP HB1 H . 0.000 3CP HB2 H . 0.000 3CP HP7 H . 0.000 3CP HP91 H . 0.000 3CP HP92 H . 0.000 3CP HP93 H . 0.000 3CP HP81 H . 0.000 3CP HP82 H . 0.000 3CP HP83 H . 0.000 3CP HOP3 H . 0.000 3CP HN2 H . 0.000 3CP HP51 H . 0.000 3CP HP52 H . 0.000 3CP HP41 H . 0.000 3CP HP42 H . 0.000 3CP HN1 H . 0.000 3CP HP21 H . 0.000 3CP HP22 H . 0.000 3CP HP11 H . 0.000 3CP HP12 H . 0.000 3CP H32 H . 0.000 3CP H33 H . 0.000 3CP HS11 H . 0.000 3CP HS12 H . 0.000 3CP HS21 H . 0.000 3CP HS22 H . 0.000 3CP HS31 H . 0.000 3CP HS32 H . 0.000 3CP HOS5 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 3CP C8 N9 single 3CP C8 N7 double 3CP C8 H8 single 3CP N9 C4 single 3CP N9 'C1'' single 3CP C4 C5 single 3CP C4 N3 double 3CP C5 N7 single 3CP C5 C6 double 3CP N3 C2 single 3CP C2 N1 double 3CP C2 H2 single 3CP N1 C6 single 3CP C6 N6 single 3CP N6 H61 single 3CP N6 H62 single 3CP 'C1'' 'C2'' single 3CP 'C1'' 'O4'' single 3CP 'C1'' 'H1'' single 3CP 'C2'' 'O2'' single 3CP 'C2'' 'C3'' single 3CP 'C2'' 'H2'' single 3CP 'O2'' 'HO'2' single 3CP 'C3'' 'O3'' single 3CP 'C3'' 'C4'' single 3CP 'C3'' 'H3'' single 3CP 'O3'' P3 single 3CP 'C4'' 'O4'' single 3CP 'C4'' 'C5'' single 3CP 'C4'' 'H4'' single 3CP 'C5'' 'O5'' single 3CP 'C5'' 'H5'1' single 3CP 'C5'' 'H5'2' single 3CP 'O5'' P1 single 3CP P1 O11 double 3CP P1 O12 single 3CP P1 O6 single 3CP O12 H12 single 3CP O6 P2 single 3CP P2 O21 double 3CP P2 O22 single 3CP P2 O7 single 3CP O22 H22 single 3CP O7 CPB single 3CP CPB CPA single 3CP CPB HB1 single 3CP CPB HB2 single 3CP CPA CP7 single 3CP CPA CP9 single 3CP CPA CP8 single 3CP CP7 OP3 single 3CP CP7 CP6 single 3CP CP7 HP7 single 3CP CP9 HP91 single 3CP CP9 HP92 single 3CP CP9 HP93 single 3CP CP8 HP81 single 3CP CP8 HP82 single 3CP CP8 HP83 single 3CP OP3 HOP3 single 3CP CP6 OP2 double 3CP CP6 NP2 single 3CP NP2 CP5 single 3CP NP2 HN2 single 3CP CP5 CP4 single 3CP CP5 HP51 single 3CP CP5 HP52 single 3CP CP4 CP3 single 3CP CP4 HP41 single 3CP CP4 HP42 single 3CP CP3 OP1 double 3CP CP3 NP1 single 3CP NP1 CP2 single 3CP NP1 HN1 single 3CP CP2 CP1 single 3CP CP2 HP21 single 3CP CP2 HP22 single 3CP CP1 S single 3CP CP1 HP11 single 3CP CP1 HP12 single 3CP P3 O31 double 3CP P3 O32 single 3CP P3 O33 single 3CP O32 H32 single 3CP O33 H33 single 3CP S CS1 single 3CP CS1 CS2 single 3CP CS1 HS11 single 3CP CS1 HS12 single 3CP CS2 CS3 single 3CP CS2 HS21 single 3CP CS2 HS22 single 3CP CS3 CS4 single 3CP CS3 HS31 single 3CP CS3 HS32 single 3CP CS4 OS4 double 3CP CS4 OS5 single 3CP OS5 HOS5 single # data_comp_3DR # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 3DR O5* O . 0.000 3DR P P . 0.000 3DR O1P O . 0.000 3DR O2P O . 0.000 3DR O3P O . 0.000 3DR C2* C . 0.000 3DR C5* C . 0.000 3DR C4* C . 0.000 3DR O4* O . 0.000 3DR C1* C . 0.000 3DR C3* C . 0.000 3DR O3* O . 0.000 3DR HOP2 H . 0.000 3DR HOP3 H . 0.000 3DR H5*1 H . 0.000 3DR H5*2 H . 0.000 3DR H4*1 H . 0.000 3DR H3* H . 0.000 3DR HO3* H . 0.000 3DR H2*1 H . 0.000 3DR H2*2 H . 0.000 3DR H1*1 H . 0.000 3DR H1*2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 3DR O5* P single 3DR O5* C5* single 3DR P O1P double 3DR P O2P single 3DR P O3P single 3DR O2P HOP2 single 3DR O3P HOP3 single 3DR C2* C1* single 3DR C2* C3* single 3DR C2* H2*1 single 3DR C2* H2*2 single 3DR C5* C4* single 3DR C5* H5*1 single 3DR C5* H5*2 single 3DR C4* O4* single 3DR C4* C3* single 3DR C4* H4*1 single 3DR O4* C1* single 3DR C1* H1*1 single 3DR C1* H1*2 single 3DR C3* O3* single 3DR C3* H3* single 3DR O3* HO3* single # data_comp_3FM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 3FM O5 O . 0.000 3FM C1 C . 0.000 3FM O1 O . 0.000 3FM C2 C . 0.000 3FM O2 O . 0.000 3FM C3 C . 0.000 3FM O3 O . 0.000 3FM CA C . 0.000 3FM OCA O . 0.000 3FM NCA N . 0.000 3FM C4 C . 0.000 3FM O4 O . 0.000 3FM C5 C . 0.000 3FM C6 C . 0.000 3FM O6 O . 0.000 3FM H1 H . 0.000 3FM H2 H . 0.000 3FM HO2 H . 0.000 3FM H3 H . 0.000 3FM HNC1 H . 0.000 3FM HNC2 H . 0.000 3FM H4 H . 0.000 3FM HO4 H . 0.000 3FM H5 H . 0.000 3FM H61 H . 0.000 3FM H62 H . 0.000 3FM H6 H . 0.000 3FM HO1 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 3FM O5 C1 single 3FM O5 C5 single 3FM C1 H1 single 3FM C1 O1 single 3FM C1 C2 single 3FM O1 HO1 single 3FM C2 H2 single 3FM C2 O2 single 3FM C2 C3 single 3FM O2 HO2 single 3FM C3 H3 single 3FM C3 O3 single 3FM C3 C4 single 3FM O3 CA single 3FM CA OCA double 3FM CA NCA single 3FM NCA HNC1 single 3FM NCA HNC2 single 3FM C4 H4 single 3FM C4 O4 single 3FM C4 C5 single 3FM O4 HO4 single 3FM C5 H5 single 3FM C5 C6 single 3FM C6 H61 single 3FM C6 H62 single 3FM C6 O6 single 3FM O6 H6 single # data_comp_3GA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 3GA C2 C . 0.000 3GA C3 C . 0.000 3GA N N . 0.000 3GA CA C . 0.000 3GA C C . 0.000 3GA O O . 0.000 3GA OXT O . 0.000 3GA CB C . 0.000 3GA CZ C . 0.000 3GA NE N . 0.000 3GA C1 C . 0.000 3GA CG C . 0.000 3GA CD C . 0.000 3GA NH1 N . 0.000 3GA NH2 N . 0.000 3GA H21 H . 0.000 3GA H22 H . 0.000 3GA H31 H . 0.000 3GA H32 H . 0.000 3GA HN1 H . 0.000 3GA HN2 H . 0.000 3GA HA H . 0.000 3GA HXT H . 0.000 3GA HB1 H . 0.000 3GA HB2 H . 0.000 3GA H11 H . 0.000 3GA H12 H . 0.000 3GA HG H . 0.000 3GA HD1 H . 0.000 3GA HD2 H . 0.000 3GA H_N1 H . 0.000 3GA HN21 H . 0.000 3GA HN22 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 3GA C2 C3 single 3GA C2 C1 single 3GA C2 H21 single 3GA C2 H22 single 3GA C3 NE single 3GA C3 H31 single 3GA C3 H32 single 3GA N CA single 3GA N HN1 single 3GA N HN2 single 3GA CA C single 3GA CA CB single 3GA CA HA single 3GA C O double 3GA C OXT single 3GA OXT HXT single 3GA CB CG single 3GA CB HB1 single 3GA CB HB2 single 3GA CZ NE single 3GA CZ NH1 double 3GA CZ NH2 single 3GA NE CD single 3GA C1 CG single 3GA C1 H11 single 3GA C1 H12 single 3GA CG CD single 3GA CG HG single 3GA CD HD1 single 3GA CD HD2 single 3GA NH1 H_N1 single 3GA NH2 HN21 single 3GA NH2 HN22 single # data_comp_3HB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 3HB 'C1'' C . 0.000 3HB 'O1'' O . 0.000 3HB 'O2'' O . 0.000 3HB C1 C . 0.000 3HB C2 C . 0.000 3HB C3 C . 0.000 3HB C4 C . 0.000 3HB C5 C . 0.000 3HB C6 C . 0.000 3HB O3 O . 0.000 3HB 'HO2'' H . 0.000 3HB H2 H . 0.000 3HB H4 H . 0.000 3HB H5 H . 0.000 3HB H6 H . 0.000 3HB HO3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 3HB 'C1'' C1 single 3HB 'C1'' 'O1'' double 3HB 'C1'' 'O2'' single 3HB 'O2'' 'HO2'' single 3HB C1 C6 double 3HB C1 C2 single 3HB C2 C3 double 3HB C2 H2 single 3HB C3 C4 single 3HB C3 O3 single 3HB C4 C5 double 3HB C4 H4 single 3HB C5 C6 single 3HB C5 H5 single 3HB C6 H6 single 3HB O3 HO3 single # data_comp_3HP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 3HP C8 C . 0.000 3HP O1 O . 0.000 3HP O2 O . 0.000 3HP C7 C . 0.000 3HP C1 C . 0.000 3HP C2 C . 0.000 3HP C3 C . 0.000 3HP C4 C . 0.000 3HP C5 C . 0.000 3HP C6 C . 0.000 3HP O3 O . 0.000 3HP HO2 H . 0.000 3HP H71 H . 0.000 3HP H72 H . 0.000 3HP H2 H . 0.000 3HP H4 H . 0.000 3HP H5 H . 0.000 3HP H6 H . 0.000 3HP HO3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 3HP C8 C7 single 3HP C8 O1 double 3HP C8 O2 single 3HP O2 HO2 single 3HP C7 C1 single 3HP C7 H71 single 3HP C7 H72 single 3HP C1 C6 double 3HP C1 C2 single 3HP C2 C3 double 3HP C2 H2 single 3HP C3 C4 single 3HP C3 O3 single 3HP C4 C5 double 3HP C4 H4 single 3HP C5 C6 single 3HP C5 H5 single 3HP C6 H6 single 3HP O3 HO3 single # data_comp_3IB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 3IB N1 N . 0.000 3IB C2 C . 0.000 3IB C3 C . 0.000 3IB C4 C . 0.000 3IB C5 C . 0.000 3IB C6 C . 0.000 3IB C7 C . 0.000 3IB C8 C . 0.000 3IB C9 C . 0.000 3IB C10 C . 0.000 3IB C11 C . 0.000 3IB C12 C . 0.000 3IB C13 C . 0.000 3IB O1 O . 0.000 3IB O2 O . 0.000 3IB HN1 H . 0.000 3IB H2 H . 0.000 3IB H101 H . 0.000 3IB H102 H . 0.000 3IB H111 H . 0.000 3IB H112 H . 0.000 3IB H121 H . 0.000 3IB H122 H . 0.000 3IB HO1 H . 0.000 3IB H4 H . 0.000 3IB H5 H . 0.000 3IB H6 H . 0.000 3IB H7 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 3IB N1 C2 single 3IB N1 C8 single 3IB N1 HN1 single 3IB C2 C3 double 3IB C2 H2 single 3IB C3 C9 single 3IB C3 C10 single 3IB C4 C5 double 3IB C4 C9 single 3IB C4 H4 single 3IB C5 C6 single 3IB C5 H5 single 3IB C6 C7 double 3IB C6 H6 single 3IB C7 C8 single 3IB C7 H7 single 3IB C8 C9 double 3IB C10 C11 single 3IB C10 H101 single 3IB C10 H102 single 3IB C11 C12 single 3IB C11 H111 single 3IB C11 H112 single 3IB C12 C13 single 3IB C12 H121 single 3IB C12 H122 single 3IB C13 O1 single 3IB C13 O2 double 3IB O1 HO1 single # data_comp_3IN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 3IN C1 C . 0.000 3IN C2 C . 0.000 3IN C3 C . 0.000 3IN O4 O . 0.000 3IN O5 O . 0.000 3IN N6 N . 0.000 3IN C7 C . 0.000 3IN C8 C . 0.000 3IN C9 C . 0.000 3IN C10 C . 0.000 3IN C11 C . 0.000 3IN C12 C . 0.000 3IN C13 C . 0.000 3IN C14 C . 0.000 3IN C15 C . 0.000 3IN C16 C . 0.000 3IN C19 C . 0.000 3IN C20 C . 0.000 3IN C21 C . 0.000 3IN C22 C . 0.000 3IN C24 C . 0.000 3IN C27 C . 0.000 3IN C30 C . 0.000 3IN C31 C . 0.000 3IN C32 C . 0.000 3IN C33 C . 0.000 3IN C34 C . 0.000 3IN C35 C . 0.000 3IN N1 N . 0.000 3IN O1 O . 0.000 3IN N2 N . 0.000 3IN C4 C . 0.000 3IN C5 C . 0.000 3IN C6 C . 0.000 3IN N3 N . 0.000 3IN O2 O . 0.000 3IN C17 C . 0.000 3IN C18 C . 0.000 3IN O3 O . 0.000 3IN N4 N . 0.000 3IN C23 C . 0.000 3IN C25 C . 0.000 3IN C29 C . 0.000 3IN N7 N . 0.000 3IN C36 C . 0.000 3IN CL1 CL . 0.000 3IN C26 C . 0.000 3IN N8 N . 0.000 3IN C37 C . 0.000 3IN N5 N . 0.000 3IN C28 C . 0.000 3IN H11 H . 0.000 3IN H12 H . 0.000 3IN H2 H . 0.000 3IN HO4 H . 0.000 3IN H71 H . 0.000 3IN H72 H . 0.000 3IN H73 H . 0.000 3IN H81 H . 0.000 3IN H82 H . 0.000 3IN H91 H . 0.000 3IN H92 H . 0.000 3IN H101 H . 0.000 3IN H102 H . 0.000 3IN H_11 H . 0.000 3IN H121 H . 0.000 3IN H122 H . 0.000 3IN H13 H . 0.000 3IN H141 H . 0.000 3IN H142 H . 0.000 3IN H16 H . 0.000 3IN H19 H . 0.000 3IN H20 H . 0.000 3IN H22 H . 0.000 3IN H241 H . 0.000 3IN H242 H . 0.000 3IN H271 H . 0.000 3IN H272 H . 0.000 3IN H30 H . 0.000 3IN H351 H . 0.000 3IN H352 H . 0.000 3IN HN2 H . 0.000 3IN H51 H . 0.000 3IN H52 H . 0.000 3IN H53 H . 0.000 3IN H61 H . 0.000 3IN H62 H . 0.000 3IN H63 H . 0.000 3IN HO2 H . 0.000 3IN H17 H . 0.000 3IN H18 H . 0.000 3IN HN4 H . 0.000 3IN H23 H . 0.000 3IN H251 H . 0.000 3IN H252 H . 0.000 3IN H291 H . 0.000 3IN H292 H . 0.000 3IN H293 H . 0.000 3IN H36 H . 0.000 3IN H261 H . 0.000 3IN H262 H . 0.000 3IN H371 H . 0.000 3IN H372 H . 0.000 3IN H281 H . 0.000 3IN H282 H . 0.000 3IN H283 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 3IN C1 C2 single 3IN C1 N1 single 3IN C1 H11 single 3IN C1 H12 single 3IN C2 C3 single 3IN C2 N3 single 3IN C2 H2 single 3IN C3 O1 double 3IN C3 N2 single 3IN O4 C23 single 3IN O4 HO4 single 3IN O5 C31 double 3IN N6 C32 double 3IN N6 C33 single 3IN C7 C4 single 3IN C7 H71 single 3IN C7 H72 single 3IN C7 H73 single 3IN C8 C9 single 3IN C8 N3 single 3IN C8 H81 single 3IN C8 H82 single 3IN C9 N1 single 3IN C9 H91 single 3IN C9 H92 single 3IN C10 C11 single 3IN C10 N3 single 3IN C10 H101 single 3IN C10 H102 single 3IN C11 C12 single 3IN C11 O2 single 3IN C11 H_11 single 3IN C12 C13 single 3IN C12 H121 single 3IN C12 H122 single 3IN C13 C14 single 3IN C13 C21 single 3IN C13 H13 single 3IN C14 C15 single 3IN C14 H141 single 3IN C14 H142 single 3IN C15 C16 double 3IN C15 C20 single 3IN C16 C17 single 3IN C16 H16 single 3IN C19 C20 double 3IN C19 C18 single 3IN C19 H19 single 3IN C20 H20 single 3IN C21 O3 double 3IN C21 N4 single 3IN C22 C30 single 3IN C22 N4 single 3IN C22 C23 single 3IN C22 H22 single 3IN C24 C23 single 3IN C24 C25 single 3IN C24 H241 single 3IN C24 H242 single 3IN C27 C26 single 3IN C27 N8 single 3IN C27 H271 single 3IN C27 H272 single 3IN C30 C25 single 3IN C30 C29 single 3IN C30 H30 single 3IN C31 C32 single 3IN C31 N1 single 3IN C32 C36 single 3IN C33 C34 double 3IN C33 CL1 single 3IN C34 N7 single 3IN C34 N5 single 3IN C35 N8 single 3IN C35 C37 single 3IN C35 H351 single 3IN C35 H352 single 3IN N2 C4 single 3IN N2 HN2 single 3IN C4 C5 single 3IN C4 C6 single 3IN C5 H51 single 3IN C5 H52 single 3IN C5 H53 single 3IN C6 H61 single 3IN C6 H62 single 3IN C6 H63 single 3IN O2 HO2 single 3IN C17 C18 double 3IN C17 H17 single 3IN C18 H18 single 3IN N4 HN4 single 3IN C23 H23 single 3IN C25 H251 single 3IN C25 H252 single 3IN C29 H291 single 3IN C29 H292 single 3IN C29 H293 single 3IN N7 C36 double 3IN C36 H36 single 3IN C26 N5 single 3IN C26 H261 single 3IN C26 H262 single 3IN N8 C28 single 3IN C37 N5 single 3IN C37 H371 single 3IN C37 H372 single 3IN C28 H281 single 3IN C28 H282 single 3IN C28 H283 single # data_comp_3MA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 3MA N9 N . 0.000 3MA C4 C . 0.000 3MA N3 N . 1.000 3MA CN3 C . 0.000 3MA C2 C . 0.000 3MA N1 N . 0.000 3MA C6 C . 0.000 3MA N6 N . 0.000 3MA C5 C . 0.000 3MA N7 N . 0.000 3MA C8 C . 0.000 3MA HN9 H . 0.000 3MA H31 H . 0.000 3MA H32 H . 0.000 3MA H33 H . 0.000 3MA H2 H . 0.000 3MA HN61 H . 0.000 3MA HN62 H . 0.000 3MA H8 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 3MA N9 C4 single 3MA N9 C8 single 3MA N9 HN9 single 3MA C4 N3 single 3MA C4 C5 double 3MA N3 CN3 single 3MA N3 C2 double 3MA CN3 H31 single 3MA CN3 H32 single 3MA CN3 H33 single 3MA C2 N1 single 3MA C2 H2 single 3MA N1 C6 double 3MA C6 N6 single 3MA C6 C5 single 3MA N6 HN61 single 3MA N6 HN62 single 3MA C5 N7 single 3MA N7 C8 double 3MA C8 H8 single # data_comp_3MB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 3MB C3 C . 0.000 3MB O3 O . 0.000 3MB C7 C . 0.000 3MB C2 C . 0.000 3MB C1 C . 0.000 3MB C C . 0.000 3MB O O . 0.000 3MB N N . 0.000 3MB C6 C . 0.000 3MB C5 C . 0.000 3MB C4 C . 0.000 3MB H71 H . 0.000 3MB H72 H . 0.000 3MB H73 H . 0.000 3MB H2 H . 0.000 3MB HN1 H . 0.000 3MB HN2 H . 0.000 3MB H6 H . 0.000 3MB H5 H . 0.000 3MB H4 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 3MB C3 O3 single 3MB C3 C2 double 3MB C3 C4 single 3MB O3 C7 single 3MB C7 H71 single 3MB C7 H72 single 3MB C7 H73 single 3MB C2 C1 single 3MB C2 H2 single 3MB C1 C single 3MB C1 C6 double 3MB C O double 3MB C N single 3MB N HN1 single 3MB N HN2 single 3MB C6 C5 single 3MB C6 H6 single 3MB C5 C4 double 3MB C5 H5 single 3MB C4 H4 single # data_comp_3MC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 3MC N3 N . 1.000 3MC CN3 C . 0.000 3MC N1 N . 0.000 3MC C2 C . 0.000 3MC O2 O . 0.000 3MC C4 C . 0.000 3MC N4 N . 0.000 3MC C5 C . 0.000 3MC C6 C . 0.000 3MC H31 H . 0.000 3MC H32 H . 0.000 3MC H33 H . 0.000 3MC HN1 H . 0.000 3MC HN41 H . 0.000 3MC HN42 H . 0.000 3MC H5 H . 0.000 3MC H6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 3MC N3 CN3 single 3MC N3 C2 single 3MC N3 C4 double 3MC CN3 H31 single 3MC CN3 H32 single 3MC CN3 H33 single 3MC N1 C2 single 3MC N1 C6 single 3MC N1 HN1 single 3MC C2 O2 double 3MC C4 N4 single 3MC C4 C5 single 3MC N4 HN41 single 3MC N4 HN42 single 3MC C5 C6 double 3MC C5 H5 single 3MC C6 H6 single # data_comp_3MF # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 3MF C1 C . 0.000 3MF C2 C . 0.000 3MF C3 C . 0.000 3MF C4 C . 0.000 3MF C5 C . 0.000 3MF C6 C . 0.000 3MF C7 C . 0.000 3MF O1 O . 0.000 3MF O2 O . 0.000 3MF O3 O . 0.000 3MF O4 O . 0.000 3MF O5 O . 0.000 3MF O6 O . 0.000 3MF H11 H . 0.000 3MF H12 H . 0.000 3MF H3 H . 0.000 3MF H4 H . 0.000 3MF H5 H . 0.000 3MF H61 H . 0.000 3MF H62 H . 0.000 3MF H71 H . 0.000 3MF H72 H . 0.000 3MF H73 H . 0.000 3MF HO1 H . 0.000 3MF HO4 H . 0.000 3MF HO5 H . 0.000 3MF HO6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 3MF C1 C2 single 3MF C1 O1 single 3MF C1 H11 single 3MF C1 H12 single 3MF C2 C3 single 3MF C2 O2 double 3MF C3 C4 single 3MF C3 O3 single 3MF C3 H3 single 3MF C4 C5 single 3MF C4 O4 single 3MF C4 H4 single 3MF C5 C6 single 3MF C5 O5 single 3MF C5 H5 single 3MF C6 O6 single 3MF C6 H61 single 3MF C6 H62 single 3MF C7 O3 single 3MF C7 H71 single 3MF C7 H72 single 3MF C7 H73 single 3MF O1 HO1 single 3MF O4 HO4 single 3MF O5 HO5 single 3MF O6 HO6 single # data_comp_3MP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 3MP CB C . 0.000 3MP CG C . 0.000 3MP CD1 C . 0.000 3MP CD2 C . 0.000 3MP CE1 C . 0.000 3MP CZ C . 0.000 3MP NE2 N . 0.000 3MP HB1 H . 0.000 3MP HB2 H . 0.000 3MP HB3 H . 0.000 3MP HD1 H . 0.000 3MP HD2 H . 0.000 3MP HE1 H . 0.000 3MP HZ H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 3MP CB CG single 3MP CB HB1 single 3MP CB HB2 single 3MP CB HB3 single 3MP CG CD1 double 3MP CG CD2 single 3MP CD1 CE1 single 3MP CD1 HD1 single 3MP CD2 NE2 double 3MP CD2 HD2 single 3MP CE1 CZ double 3MP CE1 HE1 single 3MP CZ NE2 single 3MP CZ HZ single # data_comp_3MT # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 3MT C1 C . 0.000 3MT N7 N . 1.000 3MT C5 C . 0.000 3MT C11 C . 0.000 3MT S10 S . 0.000 3MT C8 C . 0.000 3MT H11 H . 0.000 3MT H12 H . 0.000 3MT H13 H . 0.000 3MT H5 H . 0.000 3MT H_11 H . 0.000 3MT H8 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 3MT C1 N7 single 3MT C1 H11 single 3MT C1 H12 single 3MT C1 H13 single 3MT N7 C5 single 3MT N7 C8 double 3MT C5 C11 double 3MT C5 H5 single 3MT C11 S10 single 3MT C11 H_11 single 3MT S10 C8 single 3MT C8 H8 single # data_comp_3PG # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 3PG C1 C . 0.000 3PG O1 O . 0.000 3PG O2 O . 0.000 3PG C2 C . 0.000 3PG O3 O . 0.000 3PG C3 C . 0.000 3PG O1P O . 0.000 3PG P P . 0.000 3PG O2P O . 0.000 3PG O3P O . 0.000 3PG O4P O . 0.000 3PG HO2 H . 0.000 3PG H2 H . 0.000 3PG HO3 H . 0.000 3PG H31 H . 0.000 3PG H32 H . 0.000 3PG HOP3 H . 0.000 3PG HOP4 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 3PG C1 C2 single 3PG C1 O1 double 3PG C1 O2 single 3PG O2 HO2 single 3PG C2 C3 single 3PG C2 O3 single 3PG C2 H2 single 3PG O3 HO3 single 3PG C3 O1P single 3PG C3 H31 single 3PG C3 H32 single 3PG O1P P single 3PG P O2P double 3PG P O3P single 3PG P O4P single 3PG O3P HOP3 single 3PG O4P HOP4 single # data_comp_3PO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 3PO PG P . 0.000 3PO O1G O . 0.000 3PO O2G O . 0.000 3PO O3G O . 0.000 3PO PB P . 0.000 3PO O1B O . 0.000 3PO O2B O . 0.000 3PO O3B O . 0.000 3PO PA P . 0.000 3PO O1A O . 0.000 3PO O2A O . 0.000 3PO O3A O . 0.000 3PO O5* O . 0.000 3PO HOG2 H . 0.000 3PO HOG3 H . 0.000 3PO HOB2 H . 0.000 3PO HOA2 H . 0.000 3PO HO5* H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 3PO PG O1G double 3PO PG O2G single 3PO PG O3G single 3PO PG O3B single 3PO O2G HOG2 single 3PO O3G HOG3 single 3PO PB O1B double 3PO PB O2B single 3PO PB O3B single 3PO PB O3A single 3PO O2B HOB2 single 3PO PA O1A double 3PO PA O2A single 3PO PA O3A single 3PO PA O5* single 3PO O2A HOA2 single 3PO O5* HO5* single # data_comp_3PY # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 3PY C1 C . 0.000 3PY O1 O . 0.000 3PY O2 O . 0.000 3PY C2 C . 0.000 3PY O3 O . 0.000 3PY C3 C . 0.000 3PY O4 O . 0.000 3PY HO2 H . 0.000 3PY HO4 H . 0.000 3PY H31 H . 0.000 3PY H32 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 3PY C1 O1 double 3PY C1 O2 single 3PY C1 C2 single 3PY O2 HO2 single 3PY C2 O3 double 3PY C2 C3 single 3PY C3 O4 single 3PY C3 H31 single 3PY C3 H32 single 3PY O4 HO4 single # data_comp_450 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 450 C1 C . 0.000 450 O1 O . 0.000 450 N2 N . 0.000 450 C2 C . 0.000 450 C3 C . 0.000 450 C4 C . 0.000 450 O4 O . 0.000 450 C5 C . 0.000 450 O5 O . 0.000 450 C6 C . 0.000 450 N7 N . 0.000 450 C7 C . 0.000 450 C20 C . 0.000 450 C21 C . 0.000 450 C22 C . 0.000 450 C23 C . 0.000 450 C28 C . 0.000 450 N29 N . 0.000 450 C29 C . 0.000 450 C31 C . 0.000 450 C32 C . 0.000 450 C33 C . 0.000 450 C34 C . 0.000 450 C35 C . 0.000 450 C36 C . 0.000 450 C37 C . 0.000 450 C61 C . 0.000 450 C62 C . 0.000 450 C63 C . 0.000 450 C64 C . 0.000 450 C65 C . 0.000 450 C66 C . 0.000 450 C67 C . 0.000 450 C70 C . 0.000 450 C71 C . 0.000 450 C72 C . 0.000 450 N79 N . 0.000 450 C77 C . 0.000 450 C78 C . 0.000 450 C79 C . 0.000 450 H1 H . 0.000 450 HO1 H . 0.000 450 H21 H . 0.000 450 H22 H . 0.000 450 H3 H . 0.000 450 H4 H . 0.000 450 HO4 H . 0.000 450 H5 H . 0.000 450 HO5 H . 0.000 450 H6 H . 0.000 450 H71 H . 0.000 450 H72 H . 0.000 450 H_21 H . 0.000 450 H_22 H . 0.000 450 H23 H . 0.000 450 HN21 H . 0.000 450 HN22 H . 0.000 450 H29 H . 0.000 450 H311 H . 0.000 450 H312 H . 0.000 450 H33 H . 0.000 450 H34 H . 0.000 450 H35 H . 0.000 450 H36 H . 0.000 450 H37 H . 0.000 450 H611 H . 0.000 450 H612 H . 0.000 450 H63 H . 0.000 450 H64 H . 0.000 450 H65 H . 0.000 450 H66 H . 0.000 450 H67 H . 0.000 450 H_71 H . 0.000 450 HN71 H . 0.000 450 HN72 H . 0.000 450 H77 H . 0.000 450 H78 H . 0.000 450 H79 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 450 C1 N2 single 450 C1 N7 single 450 C1 O1 single 450 C1 H1 single 450 O1 HO1 single 450 N2 C2 single 450 N2 C3 single 450 C2 C20 single 450 C2 H21 single 450 C2 H22 single 450 C3 C4 single 450 C3 C31 single 450 C3 H3 single 450 C4 C5 single 450 C4 O4 single 450 C4 H4 single 450 O4 HO4 single 450 C5 C6 single 450 C5 O5 single 450 C5 H5 single 450 O5 HO5 single 450 C6 N7 single 450 C6 C61 single 450 C6 H6 single 450 N7 C7 single 450 C7 C70 single 450 C7 H71 single 450 C7 H72 single 450 C20 C21 double 450 C20 C29 single 450 C21 C22 single 450 C21 H_21 single 450 C22 C23 double 450 C22 H_22 single 450 C23 C28 single 450 C23 H23 single 450 C28 C29 double 450 C28 N29 single 450 N29 HN21 single 450 N29 HN22 single 450 C29 H29 single 450 C31 C32 single 450 C31 H311 single 450 C31 H312 single 450 C32 C33 double 450 C32 C37 single 450 C33 C34 single 450 C33 H33 single 450 C34 C35 double 450 C34 H34 single 450 C35 C36 single 450 C35 H35 single 450 C36 C37 double 450 C36 H36 single 450 C37 H37 single 450 C61 C62 single 450 C61 H611 single 450 C61 H612 single 450 C62 C63 double 450 C62 C67 single 450 C63 C64 single 450 C63 H63 single 450 C64 C65 double 450 C64 H64 single 450 C65 C66 single 450 C65 H65 single 450 C66 C67 double 450 C66 H66 single 450 C67 H67 single 450 C70 C71 double 450 C70 C79 single 450 C71 C72 single 450 C71 H_71 single 450 C72 C77 double 450 C72 N79 single 450 N79 HN71 single 450 N79 HN72 single 450 C77 C78 single 450 C77 H77 single 450 C78 C79 double 450 C78 H78 single 450 C79 H79 single # data_comp_478 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 478 C1 C . 0.000 478 C2 C . 0.000 478 C3 C . 0.000 478 C4 C . 0.000 478 C5 C . 0.000 478 C6 C . 0.000 478 C7 C . 0.000 478 C8 C . 0.000 478 C9 C . 0.000 478 C10 C . 0.000 478 C11 C . 0.000 478 C12 C . 0.000 478 C13 C . 0.000 478 C14 C . 0.000 478 C15 C . 0.000 478 C16 C . 0.000 478 C17 C . 0.000 478 C18 C . 0.000 478 C19 C . 0.000 478 C20 C . 0.000 478 C21 C . 0.000 478 C22 C . 0.000 478 C23 C . 0.000 478 C24 C . 0.000 478 C25 C . 0.000 478 N1 N . 0.000 478 N2 N . 0.000 478 N3 N . 0.000 478 O1 O . 0.000 478 O2 O . 0.000 478 O3 O . 0.000 478 O4 O . 0.000 478 O5 O . 0.000 478 O6 O . 0.000 478 S1 S . 0.000 478 H11 H . 0.000 478 H12 H . 0.000 478 H21 H . 0.000 478 H22 H . 0.000 478 H4 H . 0.000 478 H5 H . 0.000 478 H6 H . 0.000 478 H71 H . 0.000 478 H72 H . 0.000 478 H9 H . 0.000 478 H10 H . 0.000 478 H_11 H . 0.000 478 H_12 H . 0.000 478 H13 H . 0.000 478 H141 H . 0.000 478 H142 H . 0.000 478 H151 H . 0.000 478 H152 H . 0.000 478 H16 H . 0.000 478 H18 H . 0.000 478 H19 H . 0.000 478 H_21 H . 0.000 478 H_22 H . 0.000 478 H231 H . 0.000 478 H232 H . 0.000 478 H233 H . 0.000 478 H241 H . 0.000 478 H242 H . 0.000 478 H243 H . 0.000 478 H251 H . 0.000 478 H252 H . 0.000 478 HN1 H . 0.000 478 HN31 H . 0.000 478 HN32 H . 0.000 478 HO3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 478 C1 C4 single 478 C1 O6 single 478 C1 H11 single 478 C1 H12 single 478 C2 C4 single 478 C2 C25 single 478 C2 H21 single 478 C2 H22 single 478 C3 N1 single 478 C3 O1 single 478 C3 O2 double 478 C4 O1 single 478 C4 H4 single 478 C5 C6 single 478 C5 C7 single 478 C5 N1 single 478 C5 H5 single 478 C6 C14 single 478 C6 O3 single 478 C6 H6 single 478 C7 C8 single 478 C7 H71 single 478 C7 H72 single 478 C8 C9 double 478 C8 C10 single 478 C9 C11 single 478 C9 H9 single 478 C10 C12 double 478 C10 H10 single 478 C11 C13 double 478 C11 H_11 single 478 C12 C13 single 478 C12 H_12 single 478 C13 H13 single 478 C14 N2 single 478 C14 H141 single 478 C14 H142 single 478 C15 C16 single 478 C15 N2 single 478 C15 H151 single 478 C15 H152 single 478 C16 C23 single 478 C16 C24 single 478 C16 H16 single 478 C17 C18 double 478 C17 C22 single 478 C17 S1 single 478 C18 C19 single 478 C18 H18 single 478 C19 C20 double 478 C19 H19 single 478 C20 C21 single 478 C20 N3 single 478 C21 C22 double 478 C21 H_21 single 478 C22 H_22 single 478 C23 H231 single 478 C23 H232 single 478 C23 H233 single 478 C24 H241 single 478 C24 H242 single 478 C24 H243 single 478 C25 O6 single 478 C25 H251 single 478 C25 H252 single 478 N1 HN1 single 478 N2 S1 single 478 N3 HN31 single 478 N3 HN32 single 478 O3 HO3 single 478 O4 S1 double 478 O5 S1 double # data_comp_4AB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 4AB N1 N . 0.000 4AB C2 C . 0.000 4AB N2 N . 0.000 4AB N3 N . 0.000 4AB C4 C . 0.000 4AB NH4 N . 0.000 4AB C4A C . 0.000 4AB C8A C . 0.000 4AB N5 N . 0.000 4AB N8 N . 0.000 4AB C6 C . 0.000 4AB C7 C . 0.000 4AB C9 C . 0.000 4AB O9 O . 0.000 4AB C10 C . 0.000 4AB C11 C . 0.000 4AB O10 O . 0.000 4AB H5 H . 0.000 4AB H6 H . 0.000 4AB H71 H . 0.000 4AB H72 H . 0.000 4AB H8 H . 0.000 4AB H9 H . 0.000 4AB H9O1 H . 0.000 4AB H10 H . 0.000 4AB H1O1 H . 0.000 4AB H113 H . 0.000 4AB H112 H . 0.000 4AB H111 H . 0.000 4AB H22 H . 0.000 4AB H21 H . 0.000 4AB HH41 H . 0.000 4AB HH42 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 4AB N1 C2 double 4AB N1 C8A single 4AB C2 N2 single 4AB C2 N3 single 4AB N2 H22 single 4AB N2 H21 single 4AB N3 C4 double 4AB C4 NH4 single 4AB C4 C4A single 4AB NH4 HH41 single 4AB NH4 HH42 single 4AB C4A C8A double 4AB C4A N5 single 4AB C8A N8 single 4AB N5 C6 single 4AB N5 H5 single 4AB N8 C7 single 4AB N8 H8 single 4AB C6 C7 single 4AB C6 C9 single 4AB C6 H6 single 4AB C7 H71 single 4AB C7 H72 single 4AB C9 O9 single 4AB C9 C10 single 4AB C9 H9 single 4AB O9 H9O1 single 4AB C10 C11 single 4AB C10 O10 single 4AB C10 H10 single 4AB C11 H113 single 4AB C11 H112 single 4AB C11 H111 single 4AB O10 H1O1 single # data_comp_4AM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 4AM C1 C . 0.000 4AM O1A O . 0.000 4AM O1B O . 0.000 4AM C2 C . 0.000 4AM C3 C . 0.000 4AM C4 C . 0.000 4AM N4 N . 0.000 4AM C5 C . 0.000 4AM N5 N . 0.000 4AM C10 C . 0.000 4AM O10 O . 0.000 4AM C11 C . 0.000 4AM C6 C . 0.000 4AM O6 O . 0.000 4AM C7 C . 0.000 4AM O7 O . 0.000 4AM C8 C . 0.000 4AM O8 O . 0.000 4AM C9 C . 0.000 4AM O9 O . 0.000 4AM HOB1 H . 0.000 4AM H3 H . 0.000 4AM H4 H . 0.000 4AM HN41 H . 0.000 4AM HN42 H . 0.000 4AM H5 H . 0.000 4AM NH5 H . 0.000 4AM H111 H . 0.000 4AM H112 H . 0.000 4AM H113 H . 0.000 4AM H6 H . 0.000 4AM H7 H . 0.000 4AM OH7 H . 0.000 4AM H8 H . 0.000 4AM OH8 H . 0.000 4AM H91 H . 0.000 4AM H92 H . 0.000 4AM HO9 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 4AM C1 O1A double 4AM C1 O1B single 4AM C1 C2 single 4AM O1B HOB1 single 4AM C2 C3 double 4AM C2 O6 single 4AM C3 C4 single 4AM C3 H3 single 4AM C4 N4 single 4AM C4 C5 single 4AM C4 H4 single 4AM N4 HN41 single 4AM N4 HN42 single 4AM C5 N5 single 4AM C5 C6 single 4AM C5 H5 single 4AM N5 C10 single 4AM N5 NH5 single 4AM C10 O10 double 4AM C10 C11 single 4AM C11 H111 single 4AM C11 H112 single 4AM C11 H113 single 4AM C6 O6 single 4AM C6 C7 single 4AM C6 H6 single 4AM C7 O7 single 4AM C7 C8 single 4AM C7 H7 single 4AM O7 OH7 single 4AM C8 O8 single 4AM C8 C9 single 4AM C8 H8 single 4AM O8 OH8 single 4AM C9 O9 single 4AM C9 H91 single 4AM C9 H92 single 4AM O9 HO9 single # data_comp_4AN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 4AN C1A C . 0.000 4AN O1A O . 0.000 4AN C1 C . 0.000 4AN C2 C . 0.000 4AN C3 C . 0.000 4AN C4 C . 0.000 4AN N4 N . 0.000 4AN C5 C . 0.000 4AN C6 C . 0.000 4AN C7 C . 0.000 4AN C8 C . 0.000 4AN C8A C . 0.000 4AN O8A O . 0.000 4AN N9 N . 0.000 4AN C9 C . 0.000 4AN C10 C . 0.000 4AN H2 H . 0.000 4AN H3 H . 0.000 4AN HN41 H . 0.000 4AN HN42 H . 0.000 4AN H5 H . 0.000 4AN H6 H . 0.000 4AN H7 H . 0.000 4AN HN9 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 4AN C1A O1A double 4AN C1A C1 single 4AN C1A N9 single 4AN C1 C2 double 4AN C1 C9 single 4AN C2 C3 single 4AN C2 H2 single 4AN C3 C4 double 4AN C3 H3 single 4AN C4 N4 single 4AN C4 C10 single 4AN N4 HN41 single 4AN N4 HN42 single 4AN C5 C6 double 4AN C5 C10 single 4AN C5 H5 single 4AN C6 C7 single 4AN C6 H6 single 4AN C7 C8 double 4AN C7 H7 single 4AN C8 C8A single 4AN C8 C9 single 4AN C8A O8A double 4AN C8A N9 single 4AN N9 HN9 single 4AN C9 C10 double # data_comp_4AP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 4AP N1 N . 1.000 4AP C2 C . 0.000 4AP C3 C . 0.000 4AP C4 C . 0.000 4AP C5 C . 0.000 4AP C6 C . 0.000 4AP N4 N . 0.000 4AP HN1 H . 0.000 4AP H2 H . 0.000 4AP H3 H . 0.000 4AP H5 H . 0.000 4AP H6 H . 0.000 4AP HN41 H . 0.000 4AP HN42 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 4AP N1 C2 single 4AP N1 C6 double 4AP N1 HN1 single 4AP C2 C3 double 4AP C2 H2 single 4AP C3 C4 single 4AP C3 H3 single 4AP C4 C5 double 4AP C4 N4 single 4AP C5 C6 single 4AP C5 H5 single 4AP C6 H6 single 4AP N4 HN41 single 4AP N4 HN42 single # data_comp_4HP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 4HP C8 C . 0.000 4HP O1 O . 0.000 4HP O2 O . 0.000 4HP C7 C . 0.000 4HP C1 C . 0.000 4HP C2 C . 0.000 4HP C3 C . 0.000 4HP C4 C . 0.000 4HP C5 C . 0.000 4HP C6 C . 0.000 4HP O4 O . 0.000 4HP HO2 H . 0.000 4HP H71 H . 0.000 4HP H72 H . 0.000 4HP H2 H . 0.000 4HP H3 H . 0.000 4HP H5 H . 0.000 4HP H6 H . 0.000 4HP HO4 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 4HP C8 C7 single 4HP C8 O1 double 4HP C8 O2 single 4HP O2 HO2 single 4HP C7 C1 single 4HP C7 H71 single 4HP C7 H72 single 4HP C1 C6 double 4HP C1 C2 single 4HP C2 C3 double 4HP C2 H2 single 4HP C3 C4 single 4HP C3 H3 single 4HP C4 C5 double 4HP C4 O4 single 4HP C5 C6 single 4HP C5 H5 single 4HP C6 H6 single 4HP O4 HO4 single # data_comp_4IP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 4IP C1 C . 0.000 4IP O1 O . 0.000 4IP C2 C . 0.000 4IP O2 O . 0.000 4IP C3 C . 0.000 4IP O3 O . 0.000 4IP C4 C . 0.000 4IP O4 O . 0.000 4IP C5 C . 0.000 4IP O5 O . 0.000 4IP C6 C . 0.000 4IP O6 O . 0.000 4IP P1 P . 0.000 4IP O1P O . 0.000 4IP O2P O . 0.000 4IP O3P O . 0.000 4IP P3 P . 0.000 4IP O4P O . 0.000 4IP O5P O . 0.000 4IP O6P O . 0.000 4IP P4 P . 0.000 4IP O7P O . 0.000 4IP O8P O . 0.000 4IP O9P O . 0.000 4IP P5 P . 0.000 4IP OP51 O . 0.000 4IP OP52 O . 0.000 4IP OP53 O . 0.000 4IP H1 H . 0.000 4IP H2 H . 0.000 4IP HO2 H . 0.000 4IP H3 H . 0.000 4IP H4 H . 0.000 4IP H5 H . 0.000 4IP H6 H . 0.000 4IP HO6 H . 0.000 4IP PHO2 H . 0.000 4IP PHO3 H . 0.000 4IP PHO5 H . 0.000 4IP PHO6 H . 0.000 4IP PHO7 H . 0.000 4IP PHO8 H . 0.000 4IP HOP1 H . 0.000 4IP HOP3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 4IP C1 O1 single 4IP C1 C2 single 4IP C1 C6 single 4IP C1 H1 single 4IP O1 P1 single 4IP C2 O2 single 4IP C2 C3 single 4IP C2 H2 single 4IP O2 HO2 single 4IP C3 O3 single 4IP C3 C4 single 4IP C3 H3 single 4IP O3 P3 single 4IP C4 O4 single 4IP C4 C5 single 4IP C4 H4 single 4IP O4 P4 single 4IP C5 O5 single 4IP C5 C6 single 4IP C5 H5 single 4IP O5 P5 single 4IP C6 O6 single 4IP C6 H6 single 4IP O6 HO6 single 4IP P1 O1P double 4IP P1 O2P single 4IP P1 O3P single 4IP O2P PHO2 single 4IP O3P PHO3 single 4IP P3 O4P double 4IP P3 O5P single 4IP P3 O6P single 4IP O5P PHO5 single 4IP O6P PHO6 single 4IP P4 O7P single 4IP P4 O8P single 4IP P4 O9P double 4IP O7P PHO7 single 4IP O8P PHO8 single 4IP P5 OP51 single 4IP P5 OP52 double 4IP P5 OP53 single 4IP OP51 HOP1 single 4IP OP53 HOP3 single # data_comp_4MZ # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 4MZ CG C . 0.000 4MZ ND1 N . 0.000 4MZ CD2 C . 0.000 4MZ CE1 C . 0.000 4MZ NE2 N . 0.000 4MZ C4 C . 0.000 4MZ HE1 H . 0.000 4MZ HE2 H . 0.000 4MZ HD2 H . 0.000 4MZ H41 H . 0.000 4MZ H42 H . 0.000 4MZ H43 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 4MZ CG ND1 single 4MZ CG CD2 double 4MZ CG C4 single 4MZ ND1 CE1 double 4MZ CD2 NE2 single 4MZ CD2 HD2 single 4MZ CE1 NE2 single 4MZ CE1 HE1 single 4MZ NE2 HE2 single 4MZ C4 H41 single 4MZ C4 H42 single 4MZ C4 H43 single # data_comp_4NC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 4NC C1 C . 0.000 4NC C2 C . 0.000 4NC C3 C . 0.000 4NC C4 C . 0.000 4NC C5 C . 0.000 4NC C6 C . 0.000 4NC O7 O . 0.000 4NC O8 O . 0.000 4NC N9 N . 0.000 4NC O10 O . 0.000 4NC O11 O . 0.000 4NC HO7 H . 0.000 4NC HO8 H . 0.000 4NC H3 H . 0.000 4NC H5 H . 0.000 4NC H6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 4NC C1 C2 double 4NC C1 C6 single 4NC C1 O7 single 4NC C2 C3 single 4NC C2 O8 single 4NC C3 C4 double 4NC C3 H3 single 4NC C4 C5 single 4NC C4 N9 single 4NC C5 C6 double 4NC C5 H5 single 4NC C6 H6 single 4NC O7 HO7 single 4NC O8 HO8 single 4NC N9 O10 double 4NC N9 O11 double # data_comp_4PB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 4PB C1 C . 0.000 4PB C2 C . 0.000 4PB C3 C . 0.000 4PB C4 C . 0.000 4PB N N . 0.000 4PB O1 O . 0.000 4PB ON O . 0.000 4PB P P . 0.000 4PB O1P O . 0.000 4PB O2P O . -1.000 4PB O3P O . -1.000 4PB H21 H . 0.000 4PB H22 H . 0.000 4PB H31 H . 0.000 4PB H32 H . 0.000 4PB H41 H . 0.000 4PB H42 H . 0.000 4PB HN H . 0.000 4PB HON H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 4PB C1 C2 single 4PB C1 O1 double 4PB C1 N single 4PB C2 C3 single 4PB C2 H21 single 4PB C2 H22 single 4PB C3 C4 single 4PB C3 H31 single 4PB C3 H32 single 4PB C4 P single 4PB C4 H41 single 4PB C4 H42 single 4PB N ON single 4PB N HN single 4PB ON HON single 4PB P O1P double 4PB P O2P single 4PB P O3P single # data_comp_4PP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 4PP C1C C . 0.000 4PP O2 O . 0.000 4PP O3 O . 0.000 4PP N1P N . 0.000 4PP C2P C . 0.000 4PP C3P C . 0.000 4PP C4P C . 0.000 4PP C5P C . 0.000 4PP C6P C . 0.000 4PP N1 N . 0.000 4PP C1 C . 0.000 4PP C2 C . 0.000 4PP C3 C . 0.000 4PP C4 C . 0.000 4PP N1A N . 0.000 4PP N2A N . 0.000 4PP C1A C . 0.000 4PP C1D C . 0.000 4PP C2D C . 0.000 4PP C3D C . 0.000 4PP C4D C . 0.000 4PP C5D C . 0.000 4PP C6D C . 0.000 4PP C1B C . 0.000 4PP C2B C . 0.000 4PP C3B C . 0.000 4PP C4B C . 0.000 4PP C5B C . 0.000 4PP C6B C . 0.000 4PP HO3 H . 0.000 4PP H2P H . 0.000 4PP H3P H . 0.000 4PP H5P H . 0.000 4PP H6P H . 0.000 4PP H1N H . 0.000 4PP H1 H . 0.000 4PP H21 H . 0.000 4PP H22 H . 0.000 4PP H31 H . 0.000 4PP H32 H . 0.000 4PP H41 H . 0.000 4PP H42 H . 0.000 4PP HN1 H . 0.000 4PP HN21 H . 0.000 4PP HN22 H . 0.000 4PP H1D H . 0.000 4PP H2D H . 0.000 4PP H3D H . 0.000 4PP H5D H . 0.000 4PP H1B H . 0.000 4PP H2B H . 0.000 4PP H4B H . 0.000 4PP H6B H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 4PP C1C O2 double 4PP C1C O3 single 4PP C1C C1 single 4PP O3 HO3 single 4PP N1P C2P double 4PP N1P C6P single 4PP C2P C3P single 4PP C2P H2P single 4PP C3P C4P double 4PP C3P H3P single 4PP C4P C5P single 4PP C4P N1 single 4PP C5P C6P double 4PP C5P H5P single 4PP C6P H6P single 4PP N1 C4 single 4PP N1 H1N single 4PP C1 C2 single 4PP C1 C4D single 4PP C1 H1 single 4PP C2 C3 single 4PP C2 H21 single 4PP C2 H22 single 4PP C3 C4 single 4PP C3 H31 single 4PP C3 H32 single 4PP C4 H41 single 4PP C4 H42 single 4PP N1A C1A double 4PP N1A HN1 single 4PP N2A C1A single 4PP N2A HN21 single 4PP N2A HN22 single 4PP C1A C5B single 4PP C1D C2D double 4PP C1D C6D single 4PP C1D H1D single 4PP C2D C3D single 4PP C2D H2D single 4PP C3D C4D double 4PP C3D H3D single 4PP C4D C5D single 4PP C5D C6D double 4PP C5D H5D single 4PP C6D C3B single 4PP C1B C2B double 4PP C1B C6B single 4PP C1B H1B single 4PP C2B C3B single 4PP C2B H2B single 4PP C3B C4B double 4PP C4B C5B single 4PP C4B H4B single 4PP C5B C6B double 4PP C6B H6B single # data_comp_4SC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 4SC P P . 0.000 4SC O1P O . 0.000 4SC O2P O . 0.000 4SC O5* O . 0.000 4SC C5* C . 0.000 4SC C4* C . 0.000 4SC S4* S . 0.000 4SC C3* C . 0.000 4SC O3* O . 0.000 4SC C2* C . 0.000 4SC C1* C . 0.000 4SC N1 N . 0.000 4SC C2 C . 0.000 4SC O2 O . 0.000 4SC N3 N . 0.000 4SC C4 C . 0.000 4SC N4 N . 0.000 4SC C5 C . 0.000 4SC C6 C . 0.000 4SC C5M C . 0.000 4SC HO11 H . 0.000 4SC H5*1 H . 0.000 4SC H5*2 H . 0.000 4SC H4* H . 0.000 4SC H3* H . 0.000 4SC H2*1 H . 0.000 4SC H2*2 H . 0.000 4SC H1* H . 0.000 4SC HN41 H . 0.000 4SC HN42 H . 0.000 4SC H5 H . 0.000 4SC H61 H . 0.000 4SC H62 H . 0.000 4SC H5M1 H . 0.000 4SC H5M2 H . 0.000 4SC H5M3 H . 0.000 4SC HO3* H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 4SC P O1P single 4SC P O2P double 4SC P O5* single 4SC O1P HO11 single 4SC O5* C5* single 4SC C5* C4* single 4SC C5* H5*1 single 4SC C5* H5*2 single 4SC C4* S4* single 4SC C4* C3* single 4SC C4* H4* single 4SC S4* C1* single 4SC C3* C2* single 4SC C3* O3* single 4SC C3* H3* single 4SC O3* HO3* single 4SC C2* C1* single 4SC C2* H2*1 single 4SC C2* H2*2 single 4SC C1* N1 single 4SC C1* H1* single 4SC N1 C6 single 4SC N1 C2 single 4SC C2 O2 double 4SC C2 N3 single 4SC N3 C4 double 4SC C4 N4 single 4SC C4 C5 single 4SC N4 HN41 single 4SC N4 HN42 single 4SC C5 C6 single 4SC C5 C5M single 4SC C5 H5 single 4SC C6 H61 single 4SC C6 H62 single 4SC C5M H5M1 single 4SC C5M H5M2 single 4SC C5M H5M3 single # data_comp_4SU # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 4SU N1 N . 0.000 4SU C2 C . 0.000 4SU N3 N . 0.000 4SU C4 C . 0.000 4SU C5 C . 0.000 4SU C6 C . 0.000 4SU O2 O . 0.000 4SU S4 S . 0.000 4SU C1* C . 0.000 4SU C2* C . 0.000 4SU O2* O . 0.000 4SU C3* C . 0.000 4SU C4* C . 0.000 4SU O3* O . 0.000 4SU O4* O . 0.000 4SU C5* C . 0.000 4SU O5* O . 0.000 4SU P P . 0.000 4SU O1P O . 0.000 4SU O2P O . 0.000 4SU O3P O . 0.000 4SU HN3 H . 0.000 4SU H5 H . 0.000 4SU H6 H . 0.000 4SU H1* H . 0.000 4SU H2* H . 0.000 4SU HO2* H . 0.000 4SU H3* H . 0.000 4SU HO3* H . 0.000 4SU H4* H . 0.000 4SU H5*1 H . 0.000 4SU H5*2 H . 0.000 4SU HOP2 H . 0.000 4SU HOP3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 4SU N1 C2 single 4SU N1 C6 single 4SU N1 C1* single 4SU C2 N3 single 4SU C2 O2 double 4SU N3 C4 single 4SU N3 HN3 single 4SU C4 C5 single 4SU C4 S4 double 4SU C5 C6 double 4SU C5 H5 single 4SU C6 H6 single 4SU C1* C2* single 4SU C1* O4* single 4SU C1* H1* single 4SU C2* C3* single 4SU C2* O2* single 4SU C2* H2* single 4SU O2* HO2* single 4SU C3* C4* single 4SU C3* O3* single 4SU C3* H3* single 4SU C4* O4* single 4SU C4* C5* single 4SU C4* H4* single 4SU O3* HO3* single 4SU C5* O5* single 4SU C5* H5*1 single 4SU C5* H5*2 single 4SU O5* P single 4SU P O1P double 4SU P O2P single 4SU P O3P single 4SU O2P HOP2 single 4SU O3P HOP3 single # data_comp_4TB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 4TB S1 S . 0.000 4TB C2 C . 0.000 4TB C3 C . 0.000 4TB C4 C . 0.000 4TB C5 C . 0.000 4TB C6 C . 0.000 4TB C7 C . 0.000 4TB C8 C . 0.000 4TB C9 C . 0.000 4TB O1 O . 0.000 4TB O2 O . 0.000 4TB H3 H . 0.000 4TB H4 H . 0.000 4TB H5 H . 0.000 4TB H61 H . 0.000 4TB H62 H . 0.000 4TB H71 H . 0.000 4TB H72 H . 0.000 4TB H81 H . 0.000 4TB H82 H . 0.000 4TB HO1 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 4TB S1 C2 single 4TB S1 C5 single 4TB C2 C3 double 4TB C2 C6 single 4TB C3 C4 single 4TB C3 H3 single 4TB C4 C5 double 4TB C4 H4 single 4TB C5 H5 single 4TB C6 C7 single 4TB C6 H61 single 4TB C6 H62 single 4TB C7 C8 single 4TB C7 H71 single 4TB C7 H72 single 4TB C8 C9 single 4TB C8 H81 single 4TB C8 H82 single 4TB C9 O1 single 4TB C9 O2 double 4TB O1 HO1 single # data_comp_577 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 577 N2 N . 0.000 577 C2 C . 0.000 577 N1 N . 0.000 577 C4 C . 0.000 577 C5 C . 0.000 577 C14 C . 0.000 577 C7 C . 0.000 577 C16 C . 0.000 577 C10 C . 0.000 577 N5 N . 0.000 577 C18 C . 0.000 577 C15 C . 0.000 577 C8 C . 0.000 577 C17 C . 0.000 577 C11 C . 0.000 577 C13 C . 0.000 577 C19 C . 0.000 577 F1 F . 0.000 577 C1 C . 0.000 577 C9 C . 0.000 577 C3 C . 0.000 577 C12 C . 0.000 577 C20 C . 0.000 577 C6 C . 0.000 577 S1 S . 0.000 577 O1 O . 0.000 577 C21 C . 0.000 577 HN2 H . 0.000 577 H14 H . 0.000 577 H15 H . 0.000 577 H16 H . 0.000 577 H10 H . 0.000 577 H18 H . 0.000 577 H17 H . 0.000 577 H11 H . 0.000 577 H19 H . 0.000 577 H9 H . 0.000 577 H3 H . 0.000 577 H20 H . 0.000 577 H6 H . 0.000 577 H211 H . 0.000 577 H212 H . 0.000 577 H213 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 577 N2 C2 single 577 N2 C5 single 577 N2 HN2 single 577 C2 N1 double 577 C2 C1 single 577 N1 C4 single 577 C4 C5 double 577 C4 C13 single 577 C5 C7 single 577 C14 C7 double 577 C14 C18 single 577 C14 H14 single 577 C7 C16 single 577 C16 C10 double 577 C16 H16 single 577 C10 N5 single 577 C10 H10 single 577 N5 C18 double 577 C18 H18 single 577 C15 C8 double 577 C15 C19 single 577 C15 H15 single 577 C8 C17 single 577 C8 F1 single 577 C17 C11 double 577 C17 H17 single 577 C11 C13 single 577 C11 H11 single 577 C13 C19 double 577 C19 H19 single 577 C1 C9 double 577 C1 C6 single 577 C9 C3 single 577 C9 H9 single 577 C3 C12 double 577 C3 H3 single 577 C12 C20 single 577 C12 S1 single 577 C20 C6 double 577 C20 H20 single 577 C6 H6 single 577 S1 O1 double 577 S1 C21 single 577 C21 H211 single 577 C21 H212 single 577 C21 H213 single # data_comp_587 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 587 C1 C . 0.000 587 C2 C . 0.000 587 C3 C . 0.000 587 C4 C . 0.000 587 C5 C . 0.000 587 C6 C . 0.000 587 C8 C . 0.000 587 C9 C . 0.000 587 C10 C . 0.000 587 C11 C . 0.000 587 C12 C . 0.000 587 C13 C . 0.000 587 C14 C . 0.000 587 C15 C . 0.000 587 C16 C . 0.000 587 C17 C . 0.000 587 C18 C . 0.000 587 C19 C . 0.000 587 C20 C . 0.000 587 C21 C . 0.000 587 C22 C . 0.000 587 C23 C . 0.000 587 C24 C . 0.000 587 C25 C . 0.000 587 C26 C . 0.000 587 C27 C . 0.000 587 C28 C . 0.000 587 C29 C . 0.000 587 C30 C . 0.000 587 C31 C . 0.000 587 C32 C . 0.000 587 C33 C . 0.000 587 C34 C . 0.000 587 C35 C . 0.000 587 C36 C . 0.000 587 C37 C . 0.000 587 C38 C . 0.000 587 C39 C . 0.000 587 C41 C . 0.000 587 C42 C . 0.000 587 C43 C . 0.000 587 C44 C . 0.000 587 C45 C . 0.000 587 C58 C . 0.000 587 C59 C . 0.000 587 C60 C . 0.000 587 C61 C . 0.000 587 C62 C . 0.000 587 C63 C . 0.000 587 C64 C . 0.000 587 N65 N . 0.000 587 C66 C . 0.000 587 C67 C . 0.000 587 N7 N . 0.000 587 O1 O . 0.000 587 O2 O . 0.000 587 O3 O . 0.000 587 O4 O . 0.000 587 O5 O . 0.000 587 O6 O . 0.000 587 O7 O . 0.000 587 O8 O . 0.000 587 O9 O . 0.000 587 O10 O . 0.000 587 O11 O . 0.000 587 O12 O . 0.000 587 O13 O . 0.000 587 H2 H . 0.000 587 H31 H . 0.000 587 H32 H . 0.000 587 H41 H . 0.000 587 H42 H . 0.000 587 H51 H . 0.000 587 H52 H . 0.000 587 H61 H . 0.000 587 H62 H . 0.000 587 H11 H . 0.000 587 H121 H . 0.000 587 H122 H . 0.000 587 H13 H . 0.000 587 H14 H . 0.000 587 H15 H . 0.000 587 H161 H . 0.000 587 H162 H . 0.000 587 H17 H . 0.000 587 H18 H . 0.000 587 H20 H . 0.000 587 H21 H . 0.000 587 H231 H . 0.000 587 H232 H . 0.000 587 H24 H . 0.000 587 H25 H . 0.000 587 H26 H . 0.000 587 H28 H . 0.000 587 H29 H . 0.000 587 H301 H . 0.000 587 H302 H . 0.000 587 H_31 H . 0.000 587 H_32 H . 0.000 587 H331 H . 0.000 587 H332 H . 0.000 587 H341 H . 0.000 587 H342 H . 0.000 587 H351 H . 0.000 587 H352 H . 0.000 587 H353 H . 0.000 587 H361 H . 0.000 587 H362 H . 0.000 587 H363 H . 0.000 587 H371 H . 0.000 587 H372 H . 0.000 587 H373 H . 0.000 587 H381 H . 0.000 587 H382 H . 0.000 587 H391 H . 0.000 587 H392 H . 0.000 587 H393 H . 0.000 587 H411 H . 0.000 587 H412 H . 0.000 587 H413 H . 0.000 587 H421 H . 0.000 587 H422 H . 0.000 587 H423 H . 0.000 587 H431 H . 0.000 587 H432 H . 0.000 587 H433 H . 0.000 587 H441 H . 0.000 587 H442 H . 0.000 587 H443 H . 0.000 587 H451 H . 0.000 587 H452 H . 0.000 587 H453 H . 0.000 587 HO6 H . 0.000 587 HO10 H . 0.000 587 H60 H . 0.000 587 H64 H . 0.000 587 H66 H . 0.000 587 H671 H . 0.000 587 H672 H . 0.000 587 H_62 H . 0.000 587 H59 H . 0.000 587 HO13 H . 0.000 587 H673 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 587 C1 C2 single 587 C1 O1 single 587 C1 O2 double 587 C2 C3 single 587 C2 N7 single 587 C2 H2 single 587 C3 C4 single 587 C3 H31 single 587 C3 H32 single 587 C4 C5 single 587 C4 H41 single 587 C4 H42 single 587 C5 C6 single 587 C5 H51 single 587 C5 H52 single 587 C6 N7 single 587 C6 H61 single 587 C6 H62 single 587 C8 N7 single 587 C8 C9 single 587 C8 O3 double 587 C9 C10 single 587 C9 O4 double 587 C10 C11 single 587 C10 O5 single 587 C10 O6 single 587 C11 C12 single 587 C11 C35 single 587 C11 H11 single 587 C12 C13 single 587 C12 H121 single 587 C12 H122 single 587 C13 C14 single 587 C13 O7 single 587 C13 H13 single 587 C14 C15 single 587 C14 O5 single 587 C14 H14 single 587 C15 C16 single 587 C15 O8 single 587 C15 H15 single 587 C16 C17 single 587 C16 H161 single 587 C16 H162 single 587 C17 C18 single 587 C17 C36 single 587 C17 H17 single 587 C18 C19 single 587 C18 H18 single 587 C18 O13 single 587 C19 C20 double 587 C19 C37 single 587 C20 C21 single 587 C20 H20 single 587 C21 C22 single 587 C21 C38 single 587 C21 H21 single 587 C22 C23 single 587 C22 O9 double 587 C23 C24 single 587 C23 H231 single 587 C23 H232 single 587 C24 C25 single 587 C24 O10 single 587 C24 H24 single 587 C25 C26 single 587 C25 C41 single 587 C25 H25 single 587 C26 C27 single 587 C26 O1 single 587 C26 H26 single 587 C27 C28 double 587 C27 C42 single 587 C28 C29 single 587 C28 H28 single 587 C29 C30 single 587 C29 C34 single 587 C29 H29 single 587 C30 C31 single 587 C30 H301 single 587 C30 H302 single 587 C31 C32 single 587 C31 O11 single 587 C31 H_31 single 587 C32 C33 single 587 C32 O12 single 587 C32 H_32 single 587 C33 C34 single 587 C33 H331 single 587 C33 H332 single 587 C34 H341 single 587 C34 H342 single 587 C35 H351 single 587 C35 H352 single 587 C35 H353 single 587 C36 H361 single 587 C36 H362 single 587 C36 H363 single 587 C37 H371 single 587 C37 H372 single 587 C37 H373 single 587 C38 C39 single 587 C38 H381 single 587 C38 H382 single 587 C39 H391 single 587 C39 H392 single 587 C39 H393 single 587 C41 H411 single 587 C41 H412 single 587 C41 H413 single 587 C42 H421 single 587 C42 H422 single 587 C42 H423 single 587 C43 O7 single 587 C43 H431 single 587 C43 H432 single 587 C43 H433 single 587 C44 O8 single 587 C44 H441 single 587 C44 H442 single 587 C44 H443 single 587 C45 O11 single 587 C45 H451 single 587 C45 H452 single 587 C45 H453 single 587 C58 O12 single 587 C58 C59 double 587 C58 C60 single 587 C59 H59 single 587 C59 C62 single 587 C60 H60 single 587 C60 C61 double 587 C61 C63 single 587 C61 C64 single 587 C62 H_62 single 587 C62 C63 double 587 C63 N65 single 587 C64 H64 single 587 C64 C66 double 587 N65 C66 single 587 N65 C67 single 587 C66 H66 single 587 C67 H671 single 587 C67 H672 single 587 C67 H673 single 587 O6 HO6 single 587 O10 HO10 single 587 O13 HO13 single # data_comp_5AD # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 5AD N1 N . 0.000 5AD C2 C . 0.000 5AD N3 N . 0.000 5AD C4 C . 0.000 5AD N9 N . 0.000 5AD C8 C . 0.000 5AD N7 N . 0.000 5AD C5 C . 0.000 5AD C6 C . 0.000 5AD N6 N . 0.000 5AD 'C1'' C . 0.000 5AD 'C2'' C . 0.000 5AD 'C3'' C . 0.000 5AD 'C4'' C . 0.000 5AD 'C5'' C . 0.000 5AD 'O4'' O . 0.000 5AD 'O2'' O . 0.000 5AD 'O3'' O . 0.000 5AD H2 H . 0.000 5AD H8 H . 0.000 5AD HN61 H . 0.000 5AD HN62 H . 0.000 5AD 'H1'' H . 0.000 5AD 'H2'' H . 0.000 5AD 'H3'' H . 0.000 5AD 'H4'' H . 0.000 5AD 'H5'1' H . 0.000 5AD 'H5'2' H . 0.000 5AD 'H5'3' H . 0.000 5AD 'HO2'' H . 0.000 5AD 'HO3'' H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 5AD N1 C2 double 5AD N1 C6 single 5AD C2 N3 single 5AD C2 H2 single 5AD N3 C4 double 5AD C4 N9 single 5AD C4 C5 single 5AD N9 C8 single 5AD N9 'C1'' single 5AD C8 N7 double 5AD C8 H8 single 5AD N7 C5 single 5AD C5 C6 double 5AD C6 N6 single 5AD N6 HN61 single 5AD N6 HN62 single 5AD 'C1'' 'C2'' single 5AD 'C1'' 'O4'' single 5AD 'C1'' 'H1'' single 5AD 'C2'' 'C3'' single 5AD 'C2'' 'O2'' single 5AD 'C2'' 'H2'' single 5AD 'C3'' 'C4'' single 5AD 'C3'' 'O3'' single 5AD 'C3'' 'H3'' single 5AD 'C4'' 'C5'' single 5AD 'C4'' 'O4'' single 5AD 'C4'' 'H4'' single 5AD 'C5'' 'H5'1' single 5AD 'C5'' 'H5'2' single 5AD 'C5'' 'H5'3' single 5AD 'O2'' 'HO2'' single 5AD 'O3'' 'HO3'' single # data_comp_5AT # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 5AT N5* N . 0.000 5AT N1 N . 0.000 5AT C6 C . 0.000 5AT C2 C . 0.000 5AT O2 O . 0.000 5AT N3 N . 0.000 5AT C4 C . 0.000 5AT O4 O . 0.000 5AT C5 C . 0.000 5AT C7 C . 0.000 5AT C2* C . 0.000 5AT C5* C . 0.000 5AT C4* C . 0.000 5AT O4* O . 0.000 5AT C1* C . 0.000 5AT C3* C . 0.000 5AT O3* O . 0.000 5AT HN51 H . 0.000 5AT HN52 H . 0.000 5AT H5*1 H . 0.000 5AT H5*2 H . 0.000 5AT H4* H . 0.000 5AT H1* H . 0.000 5AT H6 H . 0.000 5AT H3 H . 0.000 5AT H71 H . 0.000 5AT H72 H . 0.000 5AT H73 H . 0.000 5AT H2*1 H . 0.000 5AT H2*2 H . 0.000 5AT H3* H . 0.000 5AT H3T H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 5AT N5* HN51 single 5AT N5* HN52 single 5AT N5* C5* single 5AT N1 C6 single 5AT N1 C2 single 5AT N1 C1* single 5AT C6 H6 single 5AT C6 C5 double 5AT C2 O2 double 5AT C2 N3 single 5AT N3 H3 single 5AT N3 C4 single 5AT C4 O4 double 5AT C4 C5 single 5AT C5 C7 single 5AT C7 H71 single 5AT C7 H72 single 5AT C7 H73 single 5AT C2* H2*1 single 5AT C2* C1* single 5AT C2* C3* single 5AT C2* H2*2 single 5AT C5* H5*1 single 5AT C5* H5*2 single 5AT C5* C4* single 5AT C4* H4* single 5AT C4* O4* single 5AT C4* C3* single 5AT O4* C1* single 5AT C1* H1* single 5AT C3* H3* single 5AT C3* O3* single 5AT O3* H3T single # data_comp_5CM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 5CM N1 N . 0.000 5CM C2 C . 0.000 5CM N3 N . 0.000 5CM C4 C . 0.000 5CM C5 C . 0.000 5CM C5A C . 0.000 5CM C6 C . 0.000 5CM O2 O . 0.000 5CM N4 N . 0.000 5CM C1* C . 0.000 5CM C2* C . 0.000 5CM C3* C . 0.000 5CM C4* C . 0.000 5CM O4* O . 0.000 5CM O3* O . 0.000 5CM C5* C . 0.000 5CM O5* O . 0.000 5CM P P . 0.000 5CM O1P O . 0.000 5CM O2P O . 0.000 5CM O3P O . 0.000 5CM HN41 H . 0.000 5CM HN42 H . 0.000 5CM H5A1 H . 0.000 5CM H5A2 H . 0.000 5CM H5A3 H . 0.000 5CM H6 H . 0.000 5CM H1* H . 0.000 5CM H2*1 H . 0.000 5CM H2*2 H . 0.000 5CM H3* H . 0.000 5CM HO3* H . 0.000 5CM H4* H . 0.000 5CM H5*1 H . 0.000 5CM H5*2 H . 0.000 5CM HOP2 H . 0.000 5CM HOP3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 5CM N1 C2 single 5CM N1 C6 single 5CM N1 C1* single 5CM C2 N3 single 5CM C2 O2 double 5CM N3 C4 double 5CM C4 C5 single 5CM C4 N4 single 5CM C5 C6 double 5CM C5 C5A single 5CM C5A H5A1 single 5CM C5A H5A2 single 5CM C5A H5A3 single 5CM C6 H6 single 5CM N4 HN41 single 5CM N4 HN42 single 5CM C1* C2* single 5CM C1* O4* single 5CM C1* H1* single 5CM C2* C3* single 5CM C2* H2*1 single 5CM C2* H2*2 single 5CM C3* C4* single 5CM C3* O3* single 5CM C3* H3* single 5CM C4* O4* single 5CM C4* C5* single 5CM C4* H4* single 5CM O3* HO3* single 5CM C5* O5* single 5CM C5* H5*1 single 5CM C5* H5*2 single 5CM O5* P single 5CM P O1P double 5CM P O2P single 5CM P O3P single 5CM O2P HOP2 single 5CM O3P HOP3 single # data_comp_5IT # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 5IT P P . 0.000 5IT O1P O . 0.000 5IT O2P O . 0.000 5IT O3P O . 0.000 5IT O5* O . 0.000 5IT C5* C . 0.000 5IT C4* C . 0.000 5IT O4* O . 0.000 5IT C3* C . 0.000 5IT O3* O . 0.000 5IT C2* C . 0.000 5IT C1* C . 0.000 5IT N1 N . 0.000 5IT C2 C . 0.000 5IT O2 O . 0.000 5IT N3 N . 0.000 5IT C4 C . 0.000 5IT O4 O . 0.000 5IT C5 C . 0.000 5IT I5 I . 0.000 5IT C6 C . 0.000 5IT HOP2 H . 0.000 5IT HOP3 H . 0.000 5IT H5*1 H . 0.000 5IT H5*2 H . 0.000 5IT H4* H . 0.000 5IT H3* H . 0.000 5IT HO3* H . 0.000 5IT H2*1 H . 0.000 5IT H2*2 H . 0.000 5IT H1* H . 0.000 5IT HN3 H . 0.000 5IT H6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 5IT P O5* single 5IT P O1P double 5IT P O2P single 5IT P O3P single 5IT O2P HOP2 single 5IT O3P HOP3 single 5IT O5* C5* single 5IT C5* C4* single 5IT C5* H5*1 single 5IT C5* H5*2 single 5IT C4* C3* single 5IT C4* O4* single 5IT C4* H4* single 5IT O4* C1* single 5IT C3* C2* single 5IT C3* O3* single 5IT C3* H3* single 5IT O3* HO3* single 5IT C2* C1* single 5IT C2* H2*1 single 5IT C2* H2*2 single 5IT C1* N1 single 5IT C1* H1* single 5IT N1 C2 single 5IT N1 C6 single 5IT C2 O2 double 5IT C2 N3 single 5IT N3 C4 single 5IT N3 HN3 single 5IT C4 O4 double 5IT C4 C5 single 5IT C5 C6 double 5IT C5 I5 single 5IT C6 H6 single # data_comp_5IU # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 5IU N1 N . 0.000 5IU C2 C . 0.000 5IU N3 N . 0.000 5IU C4 C . 0.000 5IU C5 C . 0.000 5IU C6 C . 0.000 5IU O2 O . 0.000 5IU O4 O . 0.000 5IU I5 I . 0.000 5IU C1* C . 0.000 5IU C2* C . 0.000 5IU C3* C . 0.000 5IU C4* C . 0.000 5IU O3* O . 0.000 5IU O4* O . 0.000 5IU C5* C . 0.000 5IU O5* O . 0.000 5IU P P . 0.000 5IU O1P O . 0.000 5IU O2P O . 0.000 5IU O3P O . 0.000 5IU HN3 H . 0.000 5IU H6 H . 0.000 5IU H1* H . 0.000 5IU H2*1 H . 0.000 5IU H2*2 H . 0.000 5IU H3* H . 0.000 5IU HO3* H . 0.000 5IU H4* H . 0.000 5IU H5*1 H . 0.000 5IU H5*2 H . 0.000 5IU HOP2 H . 0.000 5IU HOP3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 5IU N1 C2 single 5IU N1 C6 single 5IU N1 C1* single 5IU C2 N3 single 5IU C2 O2 double 5IU N3 C4 single 5IU N3 HN3 single 5IU C4 C5 single 5IU C4 O4 double 5IU C5 C6 double 5IU C5 I5 single 5IU C6 H6 single 5IU C1* C2* single 5IU C1* O4* single 5IU C1* H1* single 5IU C2* C3* single 5IU C2* H2*1 single 5IU C2* H2*2 single 5IU C3* C4* single 5IU C3* O3* single 5IU C3* H3* single 5IU C4* O4* single 5IU C4* C5* single 5IU C4* H4* single 5IU O3* HO3* single 5IU C5* O5* single 5IU C5* H5*1 single 5IU C5* H5*2 single 5IU O5* P single 5IU P O1P double 5IU P O2P single 5IU P O3P single 5IU O2P HOP2 single 5IU O3P HOP3 single # data_comp_5NC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 5NC P P . 0.000 5NC O1P O . 0.000 5NC O2P O . 0.000 5NC O3P O . 0.000 5NC O5* O . 0.000 5NC C5* C . 0.000 5NC C4* C . 0.000 5NC O4* O . 0.000 5NC C3* C . 0.000 5NC O3* O . 0.000 5NC C2* C . 0.000 5NC C1* C . 0.000 5NC N1 N . 0.000 5NC C2 C . 0.000 5NC O2 O . 0.000 5NC N3 N . 0.000 5NC C4 C . 0.000 5NC N4 N . 0.000 5NC N5 N . 0.000 5NC C6 C . 0.000 5NC HOP2 H . 0.000 5NC HOP3 H . 0.000 5NC H5*1 H . 0.000 5NC H5*2 H . 0.000 5NC H4* H . 0.000 5NC H3* H . 0.000 5NC HO*3 H . 0.000 5NC H2*1 H . 0.000 5NC H2*2 H . 0.000 5NC H1*1 H . 0.000 5NC HN41 H . 0.000 5NC HN42 H . 0.000 5NC H6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 5NC P O1P double 5NC P O2P single 5NC P O3P single 5NC P O5* single 5NC O2P HOP2 single 5NC O3P HOP3 single 5NC O5* C5* single 5NC C5* C4* single 5NC C5* H5*1 single 5NC C5* H5*2 single 5NC C4* O4* single 5NC C4* C3* single 5NC C4* H4* single 5NC O4* C1* single 5NC C3* C2* single 5NC C3* O3* single 5NC C3* H3* single 5NC O3* HO*3 single 5NC C2* C1* single 5NC C2* H2*1 single 5NC C2* H2*2 single 5NC C1* N1 single 5NC C1* H1*1 single 5NC N1 C6 single 5NC N1 C2 single 5NC C2 O2 double 5NC C2 N3 single 5NC N3 C4 double 5NC C4 N4 single 5NC C4 N5 single 5NC N4 HN41 single 5NC N4 HN42 single 5NC N5 C6 double 5NC C6 H6 single # data_comp_5PA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 5PA C4 C . 0.000 5PA C4A C . 0.000 5PA P P . 0.000 5PA O1P O . 0.000 5PA O2P O . 0.000 5PA O3P O . 0.000 5PA O4P O . 0.000 5PA C5A C . 0.000 5PA C5 C . 0.000 5PA N1 N . 0.000 5PA C6 C . 0.000 5PA C2 C . 0.000 5PA C2A C . 0.000 5PA C3 C . 0.000 5PA O3 O . 0.000 5PA N N . 0.000 5PA C8 C . 0.000 5PA C7 C . 0.000 5PA O7 O . 0.000 5PA O8 O . 0.000 5PA C9 C . 0.000 5PA C10 C . 0.000 5PA H101 H . 0.000 5PA H102 H . 0.000 5PA H2A1 H . 0.000 5PA H2A2 H . 0.000 5PA H2A3 H . 0.000 5PA HO3 H . 0.000 5PA H6 H . 0.000 5PA H5A1 H . 0.000 5PA H5A2 H . 0.000 5PA HOP2 H . 0.000 5PA HOP3 H . 0.000 5PA H4A1 H . 0.000 5PA H4A2 H . 0.000 5PA H91 H . 0.000 5PA H92 H . 0.000 5PA HO8 H . 0.000 5PA HN H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 5PA C4 C4A single 5PA C4 C5 double 5PA C4 C3 single 5PA C4A N single 5PA C4A H4A1 single 5PA C4A H4A2 single 5PA P O1P double 5PA P O2P single 5PA P O3P single 5PA P O4P single 5PA O2P HOP2 single 5PA O3P HOP3 single 5PA O4P C5A single 5PA C5A C5 single 5PA C5A H5A1 single 5PA C5A H5A2 single 5PA C5 C6 single 5PA N1 C6 double 5PA N1 C2 single 5PA C6 H6 single 5PA C2 C2A single 5PA C2 C3 double 5PA C2A H2A1 single 5PA C2A H2A2 single 5PA C2A H2A3 single 5PA C3 O3 single 5PA O3 HO3 single 5PA N C8 single 5PA N HN single 5PA C8 C7 single 5PA C8 C9 single 5PA C8 C10 single 5PA C7 O7 double 5PA C7 O8 single 5PA O8 HO8 single 5PA C9 C10 single 5PA C9 H91 single 5PA C9 H92 single 5PA C10 H101 single 5PA C10 H102 single # data_comp_5PV # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 5PV C1 C . 0.000 5PV C2 C . 0.000 5PV C3 C . 0.000 5PV C4 C . 0.000 5PV C5 C . 0.000 5PV C6 C . 0.000 5PV C7 C . 0.000 5PV C8 C . 0.000 5PV C9 C . 0.000 5PV C10 C . 0.000 5PV C11 C . 0.000 5PV O1 O . 0.000 5PV O2 O . 0.000 5PV H71 H . 0.000 5PV H72 H . 0.000 5PV H81 H . 0.000 5PV H82 H . 0.000 5PV H91 H . 0.000 5PV H92 H . 0.000 5PV H101 H . 0.000 5PV H102 H . 0.000 5PV HO1 H . 0.000 5PV H2 H . 0.000 5PV H3 H . 0.000 5PV H4 H . 0.000 5PV H5 H . 0.000 5PV H6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 5PV C1 C2 double 5PV C1 C6 single 5PV C1 C7 single 5PV C2 C3 single 5PV C2 H2 single 5PV C3 C4 double 5PV C3 H3 single 5PV C4 C5 single 5PV C4 H4 single 5PV C5 C6 double 5PV C5 H5 single 5PV C6 H6 single 5PV C7 C8 single 5PV C7 H71 single 5PV C7 H72 single 5PV C8 C9 single 5PV C8 H81 single 5PV C8 H82 single 5PV C9 C10 single 5PV C9 H91 single 5PV C9 H92 single 5PV C10 C11 single 5PV C10 H101 single 5PV C10 H102 single 5PV C11 O1 single 5PV C11 O2 double 5PV O1 HO1 single # data_comp_638 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 638 C1 C . 0.000 638 C2 C . 0.000 638 C3 C . 0.000 638 C4 C . 0.000 638 C5 C . 0.000 638 C6 C . 0.000 638 C7 C . 0.000 638 C20 C . 0.000 638 C21 C . 0.000 638 C22 C . 0.000 638 C23 C . 0.000 638 C24 C . 0.000 638 C25 C . 0.000 638 C26 C . 0.000 638 C27 C . 0.000 638 C28 C . 0.000 638 C29 C . 0.000 638 C31 C . 0.000 638 C32 C . 0.000 638 C33 C . 0.000 638 C34 C . 0.000 638 C35 C . 0.000 638 C36 C . 0.000 638 C37 C . 0.000 638 C61 C . 0.000 638 C62 C . 0.000 638 C63 C . 0.000 638 C64 C . 0.000 638 C65 C . 0.000 638 C66 C . 0.000 638 C67 C . 0.000 638 C70 C . 0.000 638 C71 C . 0.000 638 C72 C . 0.000 638 C73 C . 0.000 638 C74 C . 0.000 638 C75 C . 0.000 638 C76 C . 0.000 638 C77 C . 0.000 638 C78 C . 0.000 638 C79 C . 0.000 638 N2 N . 0.000 638 N7 N . 0.000 638 N26 N . 0.000 638 N27 N . 0.000 638 N76 N . 0.000 638 N77 N . 0.000 638 O1 O . 0.000 638 O4 O . 0.000 638 O5 O . 0.000 638 O26 O . 0.000 638 O76 O . 0.000 638 S29 S . 0.000 638 S79 S . 0.000 638 H21 H . 0.000 638 H22 H . 0.000 638 H3 H . 0.000 638 H4 H . 0.000 638 H5 H . 0.000 638 H6 H . 0.000 638 H71 H . 0.000 638 H72 H . 0.000 638 H_21 H . 0.000 638 H23 H . 0.000 638 H24 H . 0.000 638 H25 H . 0.000 638 H28 H . 0.000 638 H29 H . 0.000 638 H311 H . 0.000 638 H312 H . 0.000 638 H33 H . 0.000 638 H34 H . 0.000 638 H35 H . 0.000 638 H36 H . 0.000 638 H37 H . 0.000 638 H611 H . 0.000 638 H612 H . 0.000 638 H63 H . 0.000 638 H64 H . 0.000 638 H65 H . 0.000 638 H66 H . 0.000 638 H67 H . 0.000 638 H_71 H . 0.000 638 H73 H . 0.000 638 H74 H . 0.000 638 H75 H . 0.000 638 H78 H . 0.000 638 H79 H . 0.000 638 HN6 H . 0.000 638 HN7 H . 0.000 638 HO4 H . 0.000 638 HO5 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 638 C1 N2 single 638 C1 N7 single 638 C1 O1 double 638 C2 N2 single 638 C2 C20 single 638 C2 H21 single 638 C2 H22 single 638 C3 N2 single 638 C3 C4 single 638 C3 C31 single 638 C3 H3 single 638 C4 C5 single 638 C4 O4 single 638 C4 H4 single 638 C5 C6 single 638 C5 O5 single 638 C5 H5 single 638 C6 N7 single 638 C6 C61 single 638 C6 H6 single 638 C7 N7 single 638 C7 C70 single 638 C7 H71 single 638 C7 H72 single 638 C20 C21 double 638 C20 C25 single 638 C21 C22 single 638 C21 H_21 single 638 C22 C23 double 638 C22 C26 single 638 C23 C24 single 638 C23 H23 single 638 C24 C25 double 638 C24 H24 single 638 C25 H25 single 638 C26 N26 single 638 C26 O26 double 638 C27 N26 single 638 C27 N27 double 638 C27 S29 single 638 C28 N27 single 638 C28 C29 double 638 C28 H28 single 638 C29 S29 single 638 C29 H29 single 638 C31 C32 single 638 C31 H311 single 638 C31 H312 single 638 C32 C33 double 638 C32 C37 single 638 C33 C34 single 638 C33 H33 single 638 C34 C35 double 638 C34 H34 single 638 C35 C36 single 638 C35 H35 single 638 C36 C37 double 638 C36 H36 single 638 C37 H37 single 638 C61 C62 single 638 C61 H611 single 638 C61 H612 single 638 C62 C63 double 638 C62 C67 single 638 C63 C64 single 638 C63 H63 single 638 C64 C65 double 638 C64 H64 single 638 C65 C66 single 638 C65 H65 single 638 C66 C67 double 638 C66 H66 single 638 C67 H67 single 638 C70 C71 double 638 C70 C75 single 638 C71 C72 single 638 C71 H_71 single 638 C72 C73 double 638 C72 C76 single 638 C73 C74 single 638 C73 H73 single 638 C74 C75 double 638 C74 H74 single 638 C75 H75 single 638 C76 N76 single 638 C76 O76 double 638 C77 N76 single 638 C77 N77 double 638 C77 S79 single 638 C78 C79 double 638 C78 N77 single 638 C78 H78 single 638 C79 S79 single 638 C79 H79 single 638 N26 HN6 single 638 N76 HN7 single 638 O4 HO4 single 638 O5 HO5 single # data_comp_6CT # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 6CT P P . 0.000 6CT O1P O . 0.000 6CT O2P O . 0.000 6CT O5* O . 0.000 6CT C5* C . 0.000 6CT C4* C . 0.000 6CT C3* C . 0.000 6CT O3* O . 0.000 6CT C2* C . 0.000 6CT C1* C . 0.000 6CT N1 N . 0.000 6CT C2 C . 0.000 6CT O2 O . 0.000 6CT N3 N . 0.000 6CT C4 C . 0.000 6CT O4 O . 0.000 6CT C5 C . 0.000 6CT C5M C . 0.000 6CT C6 C . 0.000 6CT C* C . 0.000 6CT CM* C . 0.000 6CT PHO1 H . 0.000 6CT H5*1 H . 0.000 6CT H5*2 H . 0.000 6CT H4* H . 0.000 6CT H3* H . 0.000 6CT HO3* H . 0.000 6CT H2*1 H . 0.000 6CT H2*2 H . 0.000 6CT H1* H . 0.000 6CT HN3 H . 0.000 6CT H5M1 H . 0.000 6CT H5M2 H . 0.000 6CT H5M3 H . 0.000 6CT H6 H . 0.000 6CT H* H . 0.000 6CT HM*1 H . 0.000 6CT HM*2 H . 0.000 6CT HM*3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 6CT P O1P single 6CT P O2P double 6CT P O5* single 6CT O1P PHO1 single 6CT O5* C5* single 6CT C5* C4* single 6CT C5* H5*1 single 6CT C5* H5*2 single 6CT C4* C3* single 6CT C4* C* single 6CT C4* H4* single 6CT C3* O3* single 6CT C3* C2* single 6CT C3* H3* single 6CT O3* HO3* single 6CT C2* C1* single 6CT C2* H2*1 single 6CT C2* H2*2 single 6CT C1* N1 single 6CT C1* C* single 6CT C1* H1* single 6CT N1 C2 single 6CT N1 C6 single 6CT C2 O2 double 6CT C2 N3 single 6CT N3 C4 single 6CT N3 HN3 single 6CT C4 O4 double 6CT C4 C5 single 6CT C5 C5M single 6CT C5 C6 double 6CT C5M H5M1 single 6CT C5M H5M2 single 6CT C5M H5M3 single 6CT C6 H6 single 6CT C* CM* single 6CT C* H* single 6CT CM* HM*1 single 6CT CM* HM*2 single 6CT CM* HM*3 single # data_comp_6MP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 6MP N9 N . 0.000 6MP C4 C . 0.000 6MP N3 N . 0.000 6MP C2 C . 0.000 6MP N1 N . 0.000 6MP C6 C . 0.000 6MP C7 C . 0.000 6MP C5 C . 0.000 6MP N7 N . 0.000 6MP C8 C . 0.000 6MP H2 H . 0.000 6MP H71 H . 0.000 6MP H72 H . 0.000 6MP H73 H . 0.000 6MP HN7 H . 0.000 6MP H8 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 6MP N9 C4 single 6MP N9 C8 double 6MP C4 N3 single 6MP C4 C5 double 6MP N3 C2 double 6MP C2 N1 single 6MP C2 H2 single 6MP N1 C6 double 6MP C6 C7 single 6MP C6 C5 single 6MP C7 H71 single 6MP C7 H72 single 6MP C7 H73 single 6MP C5 N7 single 6MP N7 C8 single 6MP N7 HN7 single 6MP C8 H8 single # data_comp_6PG # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 6PG C1 C . 0.000 6PG C2 C . 0.000 6PG C3 C . 0.000 6PG C4 C . 0.000 6PG C5 C . 0.000 6PG C6 C . 0.000 6PG O1A O . 0.000 6PG O1 O . 0.000 6PG O2 O . 0.000 6PG O3 O . 0.000 6PG O4 O . 0.000 6PG O5 O . 0.000 6PG O6 O . 0.000 6PG P P . 0.000 6PG O1P O . 0.000 6PG O2P O . 0.000 6PG O3P O . 0.000 6PG H2 H . 0.000 6PG H3 H . 0.000 6PG H4 H . 0.000 6PG H5 H . 0.000 6PG H61 H . 0.000 6PG H62 H . 0.000 6PG HO1 H . 0.000 6PG HO2 H . 0.000 6PG HO3 H . 0.000 6PG HO4 H . 0.000 6PG HO5 H . 0.000 6PG HOP2 H . 0.000 6PG HOP3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 6PG C1 C2 single 6PG C1 O1 single 6PG C1 O1A double 6PG C2 C3 single 6PG C2 O2 single 6PG C2 H2 single 6PG C3 C4 single 6PG C3 O3 single 6PG C3 H3 single 6PG C4 C5 single 6PG C4 O4 single 6PG C4 H4 single 6PG C5 C6 single 6PG C5 O5 single 6PG C5 H5 single 6PG C6 O6 single 6PG C6 H61 single 6PG C6 H62 single 6PG O1 HO1 single 6PG O2 HO2 single 6PG O3 HO3 single 6PG O4 HO4 single 6PG O5 HO5 single 6PG O6 P single 6PG P O1P double 6PG P O2P single 6PG P O3P single 6PG O2P HOP2 single 6PG O3P HOP3 single # data_comp_7MQ # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 7MQ C1 C . 0.000 7MQ O1 O . 0.000 7MQ C2 C . 0.000 7MQ C3M C . 0.000 7MQ C3 C . 0.000 7MQ C4 C . 0.000 7MQ O4 O . 0.000 7MQ C5 C . 0.000 7MQ C6 C . 0.000 7MQ C7 C . 0.000 7MQ C8 C . 0.000 7MQ C9 C . 0.000 7MQ C10 C . 0.000 7MQ C11 C . 0.000 7MQ C12 C . 0.000 7MQ C13 C . 0.000 7MQ C14 C . 0.000 7MQ C15 C . 0.000 7MQ C16 C . 0.000 7MQ C17 C . 0.000 7MQ C18 C . 0.000 7MQ C19 C . 0.000 7MQ C20 C . 0.000 7MQ C21 C . 0.000 7MQ C22 C . 0.000 7MQ C23 C . 0.000 7MQ C24 C . 0.000 7MQ C25 C . 0.000 7MQ C26 C . 0.000 7MQ C27 C . 0.000 7MQ C28 C . 0.000 7MQ C29 C . 0.000 7MQ C30 C . 0.000 7MQ C31 C . 0.000 7MQ C32 C . 0.000 7MQ C33 C . 0.000 7MQ C34 C . 0.000 7MQ C35 C . 0.000 7MQ C36 C . 0.000 7MQ C37 C . 0.000 7MQ C38 C . 0.000 7MQ C39 C . 0.000 7MQ C40 C . 0.000 7MQ C41 C . 0.000 7MQ C42 C . 0.000 7MQ C43 C . 0.000 7MQ C44 C . 0.000 7MQ C45 C . 0.000 7MQ H3M1 H . 0.000 7MQ H3M2 H . 0.000 7MQ H3M3 H . 0.000 7MQ H6 H . 0.000 7MQ H7 H . 0.000 7MQ H8 H . 0.000 7MQ H9 H . 0.000 7MQ H111 H . 0.000 7MQ H112 H . 0.000 7MQ H12 H . 0.000 7MQ H141 H . 0.000 7MQ H142 H . 0.000 7MQ H143 H . 0.000 7MQ H151 H . 0.000 7MQ H152 H . 0.000 7MQ H161 H . 0.000 7MQ H162 H . 0.000 7MQ H17 H . 0.000 7MQ H191 H . 0.000 7MQ H192 H . 0.000 7MQ H193 H . 0.000 7MQ H201 H . 0.000 7MQ H202 H . 0.000 7MQ H211 H . 0.000 7MQ H212 H . 0.000 7MQ H22 H . 0.000 7MQ H241 H . 0.000 7MQ H242 H . 0.000 7MQ H243 H . 0.000 7MQ H251 H . 0.000 7MQ H252 H . 0.000 7MQ H261 H . 0.000 7MQ H262 H . 0.000 7MQ H27 H . 0.000 7MQ H291 H . 0.000 7MQ H292 H . 0.000 7MQ H293 H . 0.000 7MQ H301 H . 0.000 7MQ H302 H . 0.000 7MQ H311 H . 0.000 7MQ H312 H . 0.000 7MQ H32 H . 0.000 7MQ H341 H . 0.000 7MQ H342 H . 0.000 7MQ H343 H . 0.000 7MQ H351 H . 0.000 7MQ H352 H . 0.000 7MQ H361 H . 0.000 7MQ H362 H . 0.000 7MQ H37 H . 0.000 7MQ H391 H . 0.000 7MQ H392 H . 0.000 7MQ H393 H . 0.000 7MQ H401 H . 0.000 7MQ H402 H . 0.000 7MQ H411 H . 0.000 7MQ H412 H . 0.000 7MQ H42 H . 0.000 7MQ H441 H . 0.000 7MQ H442 H . 0.000 7MQ H443 H . 0.000 7MQ H451 H . 0.000 7MQ H452 H . 0.000 7MQ H453 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 7MQ C1 O1 double 7MQ C1 C2 single 7MQ C1 C10 single 7MQ C2 C11 single 7MQ C2 C3 double 7MQ C3M C3 single 7MQ C3M H3M1 single 7MQ C3M H3M2 single 7MQ C3M H3M3 single 7MQ C3 C4 single 7MQ C4 O4 double 7MQ C4 C5 single 7MQ C5 C6 double 7MQ C5 C10 single 7MQ C6 C7 single 7MQ C6 H6 single 7MQ C7 C8 double 7MQ C7 H7 single 7MQ C8 C9 single 7MQ C8 H8 single 7MQ C9 C10 double 7MQ C9 H9 single 7MQ C11 C12 single 7MQ C11 H111 single 7MQ C11 H112 single 7MQ C12 C13 double 7MQ C12 H12 single 7MQ C13 C14 single 7MQ C13 C15 single 7MQ C14 H141 single 7MQ C14 H142 single 7MQ C14 H143 single 7MQ C15 C16 single 7MQ C15 H151 single 7MQ C15 H152 single 7MQ C16 C17 single 7MQ C16 H161 single 7MQ C16 H162 single 7MQ C17 C18 double 7MQ C17 H17 single 7MQ C18 C19 single 7MQ C18 C20 single 7MQ C19 H191 single 7MQ C19 H192 single 7MQ C19 H193 single 7MQ C20 C21 single 7MQ C20 H201 single 7MQ C20 H202 single 7MQ C21 C22 single 7MQ C21 H211 single 7MQ C21 H212 single 7MQ C22 C23 double 7MQ C22 H22 single 7MQ C23 C24 single 7MQ C23 C25 single 7MQ C24 H241 single 7MQ C24 H242 single 7MQ C24 H243 single 7MQ C25 C26 single 7MQ C25 H251 single 7MQ C25 H252 single 7MQ C26 C27 single 7MQ C26 H261 single 7MQ C26 H262 single 7MQ C27 C28 double 7MQ C27 H27 single 7MQ C28 C29 single 7MQ C28 C30 single 7MQ C29 H291 single 7MQ C29 H292 single 7MQ C29 H293 single 7MQ C30 C31 single 7MQ C30 H301 single 7MQ C30 H302 single 7MQ C31 C32 single 7MQ C31 H311 single 7MQ C31 H312 single 7MQ C32 C33 double 7MQ C32 H32 single 7MQ C33 C34 single 7MQ C33 C35 single 7MQ C34 H341 single 7MQ C34 H342 single 7MQ C34 H343 single 7MQ C35 C36 single 7MQ C35 H351 single 7MQ C35 H352 single 7MQ C36 C37 single 7MQ C36 H361 single 7MQ C36 H362 single 7MQ C37 C38 double 7MQ C37 H37 single 7MQ C38 C39 single 7MQ C38 C40 single 7MQ C39 H391 single 7MQ C39 H392 single 7MQ C39 H393 single 7MQ C40 C41 single 7MQ C40 H401 single 7MQ C40 H402 single 7MQ C41 C42 single 7MQ C41 H411 single 7MQ C41 H412 single 7MQ C42 C43 double 7MQ C42 H42 single 7MQ C43 C44 single 7MQ C43 C45 single 7MQ C44 H441 single 7MQ C44 H442 single 7MQ C44 H443 single 7MQ C45 H451 single 7MQ C45 H452 single 7MQ C45 H453 single # data_comp_818 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 818 C1 C . 0.000 818 C2 C . 0.000 818 C3 C . 0.000 818 C4 C . 0.000 818 C5 C . 0.000 818 C6 C . 0.000 818 C8 C . 0.000 818 C9 C . 0.000 818 C10 C . 0.000 818 C11 C . 0.000 818 C12 C . 0.000 818 C13 C . 0.000 818 C14 C . 0.000 818 C15 C . 0.000 818 C16 C . 0.000 818 C17 C . 0.000 818 C18 C . 0.000 818 C19 C . 0.000 818 C20 C . 0.000 818 C21 C . 0.000 818 C22 C . 0.000 818 C23 C . 0.000 818 C24 C . 0.000 818 C25 C . 0.000 818 C26 C . 0.000 818 C27 C . 0.000 818 C28 C . 0.000 818 C29 C . 0.000 818 C30 C . 0.000 818 C31 C . 0.000 818 C32 C . 0.000 818 C33 C . 0.000 818 C34 C . 0.000 818 C35 C . 0.000 818 C36 C . 0.000 818 C37 C . 0.000 818 C38 C . 0.000 818 C39 C . 0.000 818 C41 C . 0.000 818 C42 C . 0.000 818 C43 C . 0.000 818 C44 C . 0.000 818 C45 C . 0.000 818 N7 N . 0.000 818 O1 O . 0.000 818 O2 O . 0.000 818 O3 O . 0.000 818 O4 O . 0.000 818 O5 O . 0.000 818 O6 O . 0.000 818 O7 O . 0.000 818 O8 O . 0.000 818 O9 O . 0.000 818 O10 O . 0.000 818 O11 O . 0.000 818 O12 O . 0.000 818 O13 O . 0.000 818 H2 H . 0.000 818 H31 H . 0.000 818 H32 H . 0.000 818 H41 H . 0.000 818 H42 H . 0.000 818 H51 H . 0.000 818 H52 H . 0.000 818 H61 H . 0.000 818 H62 H . 0.000 818 H11 H . 0.000 818 H121 H . 0.000 818 H122 H . 0.000 818 H13 H . 0.000 818 H14 H . 0.000 818 H15 H . 0.000 818 H161 H . 0.000 818 H162 H . 0.000 818 H17 H . 0.000 818 H18 H . 0.000 818 H20 H . 0.000 818 H21 H . 0.000 818 H231 H . 0.000 818 H232 H . 0.000 818 H24 H . 0.000 818 H25 H . 0.000 818 H26 H . 0.000 818 H28 H . 0.000 818 H29 H . 0.000 818 H301 H . 0.000 818 H302 H . 0.000 818 H_31 H . 0.000 818 H_32 H . 0.000 818 H331 H . 0.000 818 H332 H . 0.000 818 H341 H . 0.000 818 H342 H . 0.000 818 H351 H . 0.000 818 H352 H . 0.000 818 H353 H . 0.000 818 H361 H . 0.000 818 H362 H . 0.000 818 H363 H . 0.000 818 H371 H . 0.000 818 H372 H . 0.000 818 H373 H . 0.000 818 H381 H . 0.000 818 H382 H . 0.000 818 H391 H . 0.000 818 H392 H . 0.000 818 H393 H . 0.000 818 H411 H . 0.000 818 H412 H . 0.000 818 H413 H . 0.000 818 H421 H . 0.000 818 H422 H . 0.000 818 H423 H . 0.000 818 H431 H . 0.000 818 H432 H . 0.000 818 H433 H . 0.000 818 H441 H . 0.000 818 H442 H . 0.000 818 H443 H . 0.000 818 H451 H . 0.000 818 H452 H . 0.000 818 H453 H . 0.000 818 HO6 H . 0.000 818 HO10 H . 0.000 818 HO12 H . 0.000 818 HO13 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 818 C1 C2 single 818 C1 O1 single 818 C1 O2 double 818 C2 C3 single 818 C2 N7 single 818 C2 H2 single 818 C3 C4 single 818 C3 H31 single 818 C3 H32 single 818 C4 C5 single 818 C4 H41 single 818 C4 H42 single 818 C5 C6 single 818 C5 H51 single 818 C5 H52 single 818 C6 N7 single 818 C6 H61 single 818 C6 H62 single 818 C8 N7 single 818 C8 C9 single 818 C8 O3 double 818 C9 C10 single 818 C9 O4 double 818 C10 C11 single 818 C10 O5 single 818 C10 O6 single 818 C11 C12 single 818 C11 C35 single 818 C11 H11 single 818 C12 C13 single 818 C12 H121 single 818 C12 H122 single 818 C13 C14 single 818 C13 O7 single 818 C13 H13 single 818 C14 C15 single 818 C14 O5 single 818 C14 H14 single 818 C15 C16 single 818 C15 O8 single 818 C15 H15 single 818 C16 C17 single 818 C16 H161 single 818 C16 H162 single 818 C17 C18 single 818 C17 C36 single 818 C17 H17 single 818 C18 C19 single 818 C18 O13 single 818 C18 H18 single 818 C19 C20 double 818 C19 C37 single 818 C20 C21 single 818 C20 H20 single 818 C21 C22 single 818 C21 C38 single 818 C21 H21 single 818 C22 C23 single 818 C22 O9 double 818 C23 C24 single 818 C23 H231 single 818 C23 H232 single 818 C24 C25 single 818 C24 O10 single 818 C24 H24 single 818 C25 C26 single 818 C25 C41 single 818 C25 H25 single 818 C26 C27 single 818 C26 O1 single 818 C26 H26 single 818 C27 C28 double 818 C27 C42 single 818 C28 C29 single 818 C28 H28 single 818 C29 C30 single 818 C29 C34 single 818 C29 H29 single 818 C30 C31 single 818 C30 H301 single 818 C30 H302 single 818 C31 C32 single 818 C31 O11 single 818 C31 H_31 single 818 C32 C33 single 818 C32 O12 single 818 C32 H_32 single 818 C33 C34 single 818 C33 H331 single 818 C33 H332 single 818 C34 H341 single 818 C34 H342 single 818 C35 H351 single 818 C35 H352 single 818 C35 H353 single 818 C36 H361 single 818 C36 H362 single 818 C36 H363 single 818 C37 H371 single 818 C37 H372 single 818 C37 H373 single 818 C38 C39 single 818 C38 H381 single 818 C38 H382 single 818 C39 H391 single 818 C39 H392 single 818 C39 H393 single 818 C41 H411 single 818 C41 H412 single 818 C41 H413 single 818 C42 H421 single 818 C42 H422 single 818 C42 H423 single 818 C43 O7 single 818 C43 H431 single 818 C43 H432 single 818 C43 H433 single 818 C44 O8 single 818 C44 H441 single 818 C44 H442 single 818 C44 H443 single 818 C45 O11 single 818 C45 H451 single 818 C45 H452 single 818 C45 H453 single 818 O6 HO6 single 818 O10 HO10 single 818 O12 HO12 single 818 O13 HO13 single # data_comp_846 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 846 C1 C . 0.000 846 C2 C . 0.000 846 C3 C . 0.000 846 C4 C . 0.000 846 C5 C . 0.000 846 C6 C . 0.000 846 C7 C . 0.000 846 C20 C . 0.000 846 C21 C . 0.000 846 C22 C . 0.000 846 C23 C . 0.000 846 C24 C . 0.000 846 C25 C . 0.000 846 C26 C . 0.000 846 C27 C . 0.000 846 C28 C . 0.000 846 C29 C . 0.000 846 C31 C . 0.000 846 C32 C . 0.000 846 C33 C . 0.000 846 C34 C . 0.000 846 C35 C . 0.000 846 C36 C . 0.000 846 C37 C . 0.000 846 C61 C . 0.000 846 C62 C . 0.000 846 C63 C . 0.000 846 C64 C . 0.000 846 C65 C . 0.000 846 C66 C . 0.000 846 C67 C . 0.000 846 C70 C . 0.000 846 C71 C . 0.000 846 C72 C . 0.000 846 N2 N . 0.000 846 N7 N . 0.000 846 N26 N . 0.000 846 N27 N . 0.000 846 O1 O . 0.000 846 O4 O . 0.000 846 O5 O . 0.000 846 O26 O . 0.000 846 S29 S . 0.000 846 H21 H . 0.000 846 H22 H . 0.000 846 H3 H . 0.000 846 H4 H . 0.000 846 H5 H . 0.000 846 H6 H . 0.000 846 H71 H . 0.000 846 H72 H . 0.000 846 H_21 H . 0.000 846 H23 H . 0.000 846 H24 H . 0.000 846 H25 H . 0.000 846 H28 H . 0.000 846 H29 H . 0.000 846 H311 H . 0.000 846 H312 H . 0.000 846 H33 H . 0.000 846 H34 H . 0.000 846 H35 H . 0.000 846 H36 H . 0.000 846 H37 H . 0.000 846 H611 H . 0.000 846 H612 H . 0.000 846 H63 H . 0.000 846 H64 H . 0.000 846 H65 H . 0.000 846 H66 H . 0.000 846 H67 H . 0.000 846 H70 H . 0.000 846 H711 H . 0.000 846 H712 H . 0.000 846 H721 H . 0.000 846 H722 H . 0.000 846 HN6 H . 0.000 846 HO4 H . 0.000 846 HO5 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 846 C1 N2 single 846 C1 N7 single 846 C1 O1 double 846 C2 N2 single 846 C2 C20 single 846 C2 H21 single 846 C2 H22 single 846 C3 N2 single 846 C3 C4 single 846 C3 C31 single 846 C3 H3 single 846 C4 C5 single 846 C4 O4 single 846 C4 H4 single 846 C5 C6 single 846 C5 O5 single 846 C5 H5 single 846 C6 N7 single 846 C6 C61 single 846 C6 H6 single 846 C7 N7 single 846 C7 C70 single 846 C7 H71 single 846 C7 H72 single 846 C20 C21 double 846 C20 C25 single 846 C21 C22 single 846 C21 H_21 single 846 C22 C23 double 846 C22 C26 single 846 C23 C24 single 846 C23 H23 single 846 C24 C25 double 846 C24 H24 single 846 C25 H25 single 846 C26 N26 single 846 C26 O26 double 846 C27 N26 single 846 C27 N27 double 846 C27 S29 single 846 C28 N27 single 846 C28 C29 double 846 C28 H28 single 846 C29 S29 single 846 C29 H29 single 846 C31 C32 single 846 C31 H311 single 846 C31 H312 single 846 C32 C33 double 846 C32 C37 single 846 C33 C34 single 846 C33 H33 single 846 C34 C35 double 846 C34 H34 single 846 C35 C36 single 846 C35 H35 single 846 C36 C37 double 846 C36 H36 single 846 C37 H37 single 846 C61 C62 single 846 C61 H611 single 846 C61 H612 single 846 C62 C63 double 846 C62 C67 single 846 C63 C64 single 846 C63 H63 single 846 C64 C65 double 846 C64 H64 single 846 C65 C66 single 846 C65 H65 single 846 C66 C67 double 846 C66 H66 single 846 C67 H67 single 846 C70 C71 single 846 C70 C72 single 846 C70 H70 single 846 C71 C72 single 846 C71 H711 single 846 C71 H712 single 846 C72 H721 single 846 C72 H722 single 846 N26 HN6 single 846 O4 HO4 single 846 O5 HO5 single # data_comp_858 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 858 C1 C . 0.000 858 C2 C . 0.000 858 C3 C . 0.000 858 C4 C . 0.000 858 C5 C . 0.000 858 C6 C . 0.000 858 C8 C . 0.000 858 C9 C . 0.000 858 C10 C . 0.000 858 C11 C . 0.000 858 C12 C . 0.000 858 C13 C . 0.000 858 C14 C . 0.000 858 C15 C . 0.000 858 C16 C . 0.000 858 C17 C . 0.000 858 C18 C . 0.000 858 C19 C . 0.000 858 C20 C . 0.000 858 C21 C . 0.000 858 C22 C . 0.000 858 C23 C . 0.000 858 C24 C . 0.000 858 C25 C . 0.000 858 C26 C . 0.000 858 C27 C . 0.000 858 C28 C . 0.000 858 C29 C . 0.000 858 C30 C . 0.000 858 C31 C . 0.000 858 C32 C . 0.000 858 C33 C . 0.000 858 C34 C . 0.000 858 C35 C . 0.000 858 C36 C . 0.000 858 C37 C . 0.000 858 C38 C . 0.000 858 C39 C . 0.000 858 C41 C . 0.000 858 C42 C . 0.000 858 C43 C . 0.000 858 C44 C . 0.000 858 C45 C . 0.000 858 C58 C . 0.000 858 C59 C . 0.000 858 C60 C . 0.000 858 C61 C . 0.000 858 C62 C . 0.000 858 C63 C . 0.000 858 C64 C . 0.000 858 N65 N . 0.000 858 C66 C . 0.000 858 C67 C . 0.000 858 C68 C . 0.000 858 N7 N . 0.000 858 O1 O . 0.000 858 O2 O . 0.000 858 O3 O . 0.000 858 O4 O . 0.000 858 O5 O . 0.000 858 O6 O . 0.000 858 O7 O . 0.000 858 O8 O . 0.000 858 O9 O . 0.000 858 O10 O . 0.000 858 O11 O . 0.000 858 O12 O . 0.000 858 H2 H . 0.000 858 H31 H . 0.000 858 H32 H . 0.000 858 H41 H . 0.000 858 H42 H . 0.000 858 H51 H . 0.000 858 H52 H . 0.000 858 H61 H . 0.000 858 H62 H . 0.000 858 H11 H . 0.000 858 H121 H . 0.000 858 H122 H . 0.000 858 H13 H . 0.000 858 H14 H . 0.000 858 H15 H . 0.000 858 H161 H . 0.000 858 H162 H . 0.000 858 H17 H . 0.000 858 H18 H . 0.000 858 H20 H . 0.000 858 H21 H . 0.000 858 H231 H . 0.000 858 H232 H . 0.000 858 H24 H . 0.000 858 H25 H . 0.000 858 H26 H . 0.000 858 H28 H . 0.000 858 H29 H . 0.000 858 H301 H . 0.000 858 H302 H . 0.000 858 H_31 H . 0.000 858 H_32 H . 0.000 858 H331 H . 0.000 858 H332 H . 0.000 858 H341 H . 0.000 858 H342 H . 0.000 858 H351 H . 0.000 858 H352 H . 0.000 858 H353 H . 0.000 858 H361 H . 0.000 858 H362 H . 0.000 858 H363 H . 0.000 858 H371 H . 0.000 858 H372 H . 0.000 858 H373 H . 0.000 858 H381 H . 0.000 858 H382 H . 0.000 858 H391 H . 0.000 858 H392 H . 0.000 858 H393 H . 0.000 858 H411 H . 0.000 858 H412 H . 0.000 858 H413 H . 0.000 858 H421 H . 0.000 858 H422 H . 0.000 858 H423 H . 0.000 858 H431 H . 0.000 858 H432 H . 0.000 858 H433 H . 0.000 858 H441 H . 0.000 858 H442 H . 0.000 858 H443 H . 0.000 858 H451 H . 0.000 858 H452 H . 0.000 858 H453 H . 0.000 858 HO6 H . 0.000 858 HO10 H . 0.000 858 H182 H . 0.000 858 H60 H . 0.000 858 H64 H . 0.000 858 H66 H . 0.000 858 H671 H . 0.000 858 H672 H . 0.000 858 H681 H . 0.000 858 H682 H . 0.000 858 H683 H . 0.000 858 H_62 H . 0.000 858 H59 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 858 C1 C2 single 858 C1 O1 single 858 C1 O2 double 858 C2 C3 single 858 C2 N7 single 858 C2 H2 single 858 C3 C4 single 858 C3 H31 single 858 C3 H32 single 858 C4 C5 single 858 C4 H41 single 858 C4 H42 single 858 C5 C6 single 858 C5 H51 single 858 C5 H52 single 858 C6 N7 single 858 C6 H61 single 858 C6 H62 single 858 C8 N7 single 858 C8 C9 single 858 C8 O3 double 858 C9 C10 single 858 C9 O4 double 858 C10 C11 single 858 C10 O5 single 858 C10 O6 single 858 C11 C12 single 858 C11 C35 single 858 C11 H11 single 858 C12 C13 single 858 C12 H121 single 858 C12 H122 single 858 C13 C14 single 858 C13 O7 single 858 C13 H13 single 858 C14 C15 single 858 C14 O5 single 858 C14 H14 single 858 C15 C16 single 858 C15 O8 single 858 C15 H15 single 858 C16 C17 single 858 C16 H161 single 858 C16 H162 single 858 C17 C18 single 858 C17 C36 single 858 C17 H17 single 858 C18 C19 single 858 C18 H18 single 858 C18 H182 single 858 C19 C20 double 858 C19 C37 single 858 C20 C21 single 858 C20 H20 single 858 C21 C22 single 858 C21 C38 single 858 C21 H21 single 858 C22 C23 single 858 C22 O9 double 858 C23 C24 single 858 C23 H231 single 858 C23 H232 single 858 C24 C25 single 858 C24 O10 single 858 C24 H24 single 858 C25 C26 single 858 C25 C41 single 858 C25 H25 single 858 C26 C27 single 858 C26 O1 single 858 C26 H26 single 858 C27 C28 double 858 C27 C42 single 858 C28 C29 single 858 C28 H28 single 858 C29 C30 single 858 C29 C34 single 858 C29 H29 single 858 C30 C31 single 858 C30 H301 single 858 C30 H302 single 858 C31 C32 single 858 C31 O11 single 858 C31 H_31 single 858 C32 C33 single 858 C32 O12 single 858 C32 H_32 single 858 C33 C34 single 858 C33 H331 single 858 C33 H332 single 858 C34 H341 single 858 C34 H342 single 858 C35 H351 single 858 C35 H352 single 858 C35 H353 single 858 C36 H361 single 858 C36 H362 single 858 C36 H363 single 858 C37 H371 single 858 C37 H372 single 858 C37 H373 single 858 C38 C39 single 858 C38 H381 single 858 C38 H382 single 858 C39 H391 single 858 C39 H392 single 858 C39 H393 single 858 C41 H411 single 858 C41 H412 single 858 C41 H413 single 858 C42 H421 single 858 C42 H422 single 858 C42 H423 single 858 C43 O7 single 858 C43 H431 single 858 C43 H432 single 858 C43 H433 single 858 C44 O8 single 858 C44 H441 single 858 C44 H442 single 858 C44 H443 single 858 C45 O11 single 858 C45 H451 single 858 C45 H452 single 858 C45 H453 single 858 C58 O12 single 858 C58 C59 double 858 C58 C60 single 858 C59 H59 single 858 C59 C62 single 858 C60 H60 single 858 C60 C61 double 858 C61 C63 single 858 C61 C64 single 858 C62 H_62 single 858 C62 C63 double 858 C63 N65 single 858 C64 H64 single 858 C64 C66 double 858 N65 C66 single 858 N65 C67 single 858 C66 H66 single 858 C67 H671 single 858 C67 H672 single 858 C67 C68 single 858 C68 H681 single 858 C68 H682 single 858 C68 H683 single 858 O6 HO6 single 858 O10 HO10 single # data_comp_8BR # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 8BR P P . 0.000 8BR O1P O . 0.000 8BR O2P O . 0.000 8BR O3P O . 0.000 8BR O5* O . 0.000 8BR C5* C . 0.000 8BR C4* C . 0.000 8BR O4* O . 0.000 8BR C3* C . 0.000 8BR O3* O . 0.000 8BR C2* C . 0.000 8BR O2* O . 0.000 8BR C1* C . 0.000 8BR N9 N . 0.000 8BR C8 C . 0.000 8BR BR8 BR . 0.000 8BR N7 N . 0.000 8BR C5 C . 0.000 8BR C6 C . 0.000 8BR N6 N . 0.000 8BR N1 N . 0.000 8BR C2 C . 0.000 8BR N3 N . 0.000 8BR C4 C . 0.000 8BR HOP2 H . 0.000 8BR HOP3 H . 0.000 8BR H5*1 H . 0.000 8BR H5*2 H . 0.000 8BR H4* H . 0.000 8BR H3* H . 0.000 8BR HO3* H . 0.000 8BR H2* H . 0.000 8BR HO2* H . 0.000 8BR H1* H . 0.000 8BR H2 H . 0.000 8BR HN61 H . 0.000 8BR HN62 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 8BR P O1P double 8BR P O2P single 8BR P O3P single 8BR P O5* single 8BR O2P HOP2 single 8BR O3P HOP3 single 8BR O5* C5* single 8BR C5* C4* single 8BR C5* H5*1 single 8BR C5* H5*2 single 8BR C4* O4* single 8BR C4* C3* single 8BR C4* H4* single 8BR O4* C1* single 8BR C3* O3* single 8BR C3* C2* single 8BR C3* H3* single 8BR O3* HO3* single 8BR C2* O2* single 8BR C2* C1* single 8BR C2* H2* single 8BR O2* HO2* single 8BR C1* N9 single 8BR C1* H1* single 8BR N9 C8 single 8BR N9 C4 single 8BR C8 N7 double 8BR C8 BR8 single 8BR N7 C5 single 8BR C5 C6 single 8BR C5 C4 double 8BR C6 N6 single 8BR C6 N1 double 8BR N6 HN61 single 8BR N6 HN62 single 8BR N1 C2 single 8BR C2 N3 double 8BR C2 H2 single 8BR N3 C4 single # data_comp_8IG # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 8IG I I . 0.000 8IG O6 O . 0.000 8IG C8 C . 0.000 8IG N9 N . 0.000 8IG N2 N . 0.000 8IG N1 N . 0.000 8IG C2 C . 0.000 8IG N3 N . 0.000 8IG C4 C . 0.000 8IG C5 C . 0.000 8IG C6 C . 0.000 8IG N7 N . 0.000 8IG HN11 H . 0.000 8IG HN21 H . 0.000 8IG HN22 H . 0.000 8IG HN9 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 8IG I C8 single 8IG O6 C6 double 8IG C8 N9 single 8IG C8 N7 double 8IG N9 C4 single 8IG N9 HN9 single 8IG N2 C2 single 8IG N2 HN21 single 8IG N2 HN22 single 8IG N1 C2 single 8IG N1 C6 single 8IG N1 HN11 single 8IG C2 N3 double 8IG N3 C4 single 8IG C4 C5 double 8IG C5 C6 single 8IG C5 N7 single # data_comp_961 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 961 C1 C . 0.000 961 C2 C . 0.000 961 C3 C . 0.000 961 C4 C . 0.000 961 C5 C . 0.000 961 C6 C . 0.000 961 C7 C . 0.000 961 C8 C . 0.000 961 C9 C . 0.000 961 C10 C . 0.000 961 C11 C . 0.000 961 C12 C . 0.000 961 C13 C . 0.000 961 C14 C . 0.000 961 C15 C . 0.000 961 C16 C . 0.000 961 C17 C . 0.000 961 C18 C . 0.000 961 C19 C . 0.000 961 C20 C . 0.000 961 C21 C . 0.000 961 C22 C . 0.000 961 C23 C . 0.000 961 N6 N . 0.000 961 F1 F . 0.000 961 O22 O . 0.000 961 O23 O . 0.000 961 O71 O . 0.000 961 O72 O . 0.000 961 H2 H . 0.000 961 H4 H . 0.000 961 H5 H . 0.000 961 H8 H . 0.000 961 H10 H . 0.000 961 H11 H . 0.000 961 H141 H . 0.000 961 H142 H . 0.000 961 H151 H . 0.000 961 H152 H . 0.000 961 H181 H . 0.000 961 H182 H . 0.000 961 H183 H . 0.000 961 H191 H . 0.000 961 H192 H . 0.000 961 H193 H . 0.000 961 H201 H . 0.000 961 H202 H . 0.000 961 H203 H . 0.000 961 H211 H . 0.000 961 H212 H . 0.000 961 H213 H . 0.000 961 H22 H . 0.000 961 HN6 H . 0.000 961 HO22 H . 0.000 961 HO27 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 961 C1 C2 double 961 C1 C6 single 961 C1 F1 single 961 C2 C3 single 961 C2 H2 single 961 C3 C4 double 961 C3 C7 single 961 C4 C5 single 961 C4 H4 single 961 C5 C6 double 961 C5 H5 single 961 C6 N6 single 961 C7 O71 double 961 C7 O72 single 961 C8 C9 double 961 C8 C17 single 961 C8 H8 single 961 C9 C10 single 961 C9 C22 single 961 C10 C11 double 961 C10 H10 single 961 C11 C12 single 961 C11 H11 single 961 C12 C13 single 961 C12 C17 double 961 C13 C14 single 961 C13 C20 single 961 C13 C21 single 961 C14 C15 single 961 C14 H141 single 961 C14 H142 single 961 C15 C16 single 961 C15 H151 single 961 C15 H152 single 961 C16 C17 single 961 C16 C18 single 961 C16 C19 single 961 C18 H181 single 961 C18 H182 single 961 C18 H183 single 961 C19 H191 single 961 C19 H192 single 961 C19 H193 single 961 C20 H201 single 961 C20 H202 single 961 C20 H203 single 961 C21 H211 single 961 C21 H212 single 961 C21 H213 single 961 C22 C23 single 961 C22 O22 single 961 C22 H22 single 961 C23 N6 single 961 C23 O23 double 961 N6 HN6 single 961 O22 HO22 single 961 O72 HO27 single # data_comp_9AD # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 9AD C1 C . 0.000 9AD C2 C . 0.000 9AD C3 C . 0.000 9AD C4 C . 0.000 9AD C5 C . 0.000 9AD C6 C . 0.000 9AD C7 C . 0.000 9AD C8 C . 0.000 9AD C9 C . 0.000 9AD N10 N . 0.000 9AD C11 C . 0.000 9AD C12 C . 0.000 9AD C13 C . 0.000 9AD C14 C . 0.000 9AD N9 N . 0.000 9AD CD1 C . 0.000 9AD OD1 O . 0.000 9AD ND1 N . 0.000 9AD ND2 N . 0.000 9AD CD2 C . 0.000 9AD CD3 C . 0.000 9AD CD7 C . 0.000 9AD CD8 C . 0.000 9AD H1 H . 0.000 9AD H2 H . 0.000 9AD H3 H . 0.000 9AD H5 H . 0.000 9AD H6 H . 0.000 9AD H7 H . 0.000 9AD H8 H . 0.000 9AD H9A H . 0.000 9AD H9B H . 0.000 9AD HD1 H . 0.000 9AD HD21 H . 0.000 9AD HD22 H . 0.000 9AD HD31 H . 0.000 9AD HD32 H . 0.000 9AD HD71 H . 0.000 9AD HD72 H . 0.000 9AD HD73 H . 0.000 9AD HD81 H . 0.000 9AD HD82 H . 0.000 9AD HD83 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 9AD C1 H1 single 9AD C1 C2 double 9AD C1 C11 single 9AD C2 H2 single 9AD C2 C3 single 9AD C3 H3 single 9AD C3 C4 double 9AD C4 C12 single 9AD C4 CD1 single 9AD C5 H5 single 9AD C5 C6 double 9AD C5 C14 single 9AD C6 H6 single 9AD C6 C7 single 9AD C7 H7 single 9AD C7 C8 double 9AD C8 H8 single 9AD C8 C13 single 9AD C9 C11 double 9AD C9 C13 single 9AD C9 N9 single 9AD N10 C12 double 9AD N10 C14 single 9AD C11 C12 single 9AD C13 C14 double 9AD N9 H9A single 9AD N9 H9B single 9AD CD1 OD1 double 9AD CD1 ND1 single 9AD ND1 HD1 single 9AD ND1 CD2 single 9AD ND2 CD3 single 9AD ND2 CD7 single 9AD ND2 CD8 single 9AD CD2 HD21 single 9AD CD2 HD22 single 9AD CD2 CD3 single 9AD CD3 HD31 single 9AD CD3 HD32 single 9AD CD7 HD71 single 9AD CD7 HD72 single 9AD CD7 HD73 single 9AD CD8 HD81 single 9AD CD8 HD82 single 9AD CD8 HD83 single # data_comp_9DI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 9DI C9 C . 0.000 9DI C4 C . 0.000 9DI N3 N . 0.000 9DI C2 C . 0.000 9DI N1 N . 0.000 9DI C6 C . 0.000 9DI O6 O . 0.000 9DI C5 C . 0.000 9DI N7 N . 0.000 9DI C8 C . 0.000 9DI 'C5'' C . 0.000 9DI 'O5'' O . 0.000 9DI 'C4'' C . 0.000 9DI 'O4'' O . 0.000 9DI 'C1'' C . 0.000 9DI 'C2'' C . 0.000 9DI 'O2'' O . 0.000 9DI 'C3'' C . 0.000 9DI 'O3'' O . 0.000 9DI H2 H . 0.000 9DI HN1 H . 0.000 9DI HN7 H . 0.000 9DI H8 H . 0.000 9DI 'H5'1' H . 0.000 9DI 'H5'2' H . 0.000 9DI 'HO5'' H . 0.000 9DI 'H4'' H . 0.000 9DI 'H1'' H . 0.000 9DI 'H2'' H . 0.000 9DI 'HO2'' H . 0.000 9DI 'H3'' H . 0.000 9DI 'HO3'' H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 9DI C9 C4 single 9DI C9 C8 double 9DI C9 'C1'' single 9DI C4 N3 single 9DI C4 C5 double 9DI N3 C2 double 9DI C2 N1 single 9DI C2 H2 single 9DI N1 C6 single 9DI N1 HN1 single 9DI C6 O6 double 9DI C6 C5 single 9DI C5 N7 single 9DI N7 C8 single 9DI N7 HN7 single 9DI C8 H8 single 9DI 'C5'' 'O5'' single 9DI 'C5'' 'C4'' single 9DI 'C5'' 'H5'1' single 9DI 'C5'' 'H5'2' single 9DI 'O5'' 'HO5'' single 9DI 'C4'' 'O4'' single 9DI 'C4'' 'C3'' single 9DI 'C4'' 'H4'' single 9DI 'O4'' 'C1'' single 9DI 'C1'' 'C2'' single 9DI 'C1'' 'H1'' single 9DI 'C2'' 'O2'' single 9DI 'C2'' 'C3'' single 9DI 'C2'' 'H2'' single 9DI 'O2'' 'HO2'' single 9DI 'C3'' 'O3'' single 9DI 'C3'' 'H3'' single 9DI 'O3'' 'HO3'' single # data_comp_A15 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge A15 C1 C . 0.000 A15 C2 C . 0.000 A15 C3 C . 0.000 A15 C4 C . 0.000 A15 C5 C . 0.000 A15 C6 C . 0.000 A15 C7 C . 0.000 A15 C8 C . 0.000 A15 C9 C . 0.000 A15 C10 C . 0.000 A15 C11 C . 0.000 A15 C12 C . 0.000 A15 C13 C . 0.000 A15 C14 C . 0.000 A15 C15 C . 0.000 A15 C16 C . 0.000 A15 C17 C . 0.000 A15 C18 C . 0.000 A15 C19 C . 0.000 A15 C20 C . 0.000 A15 C21 C . 0.000 A15 C22 C . 0.000 A15 C23 C . 0.000 A15 C24 C . 0.000 A15 O1 O . 0.000 A15 O2 O . 0.000 A15 O3 O . 0.000 A15 O4 O . 0.000 A15 CL1 CL . 0.000 A15 CL2 CL . 0.000 A15 H3 H . 0.000 A15 H4 H . 0.000 A15 H5 H . 0.000 A15 H7 H . 0.000 A15 H8 H . 0.000 A15 H9 H . 0.000 A15 H14 H . 0.000 A15 H17 H . 0.000 A15 H18 H . 0.000 A15 H20 H . 0.000 A15 H23 H . 0.000 A15 H24 H . 0.000 A15 HO3 H . 0.000 A15 HO4 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type A15 C1 C2 single A15 C1 O1 single A15 C1 O2 double A15 C2 C3 double A15 C2 C11 single A15 C3 C4 single A15 C3 H3 single A15 C4 C5 double A15 C4 H4 single A15 C5 C6 single A15 C5 H5 single A15 C6 C7 double A15 C6 C11 single A15 C7 C8 single A15 C7 H7 single A15 C8 C9 double A15 C8 H8 single A15 C9 C10 single A15 C9 H9 single A15 C10 C11 double A15 C10 C12 single A15 C12 C13 single A15 C12 C19 single A15 C12 O1 single A15 C13 C14 double A15 C13 C18 single A15 C14 C15 single A15 C14 H14 single A15 C15 C16 double A15 C15 CL1 single A15 C16 C17 single A15 C16 O3 single A15 C17 C18 double A15 C17 H17 single A15 C18 H18 single A15 C19 C20 double A15 C19 C24 single A15 C20 C21 single A15 C20 H20 single A15 C21 C22 double A15 C21 CL2 single A15 C22 C23 single A15 C22 O4 single A15 C23 C24 double A15 C23 H23 single A15 C24 H24 single A15 O3 HO3 single A15 O4 HO4 single # data_comp_A23 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge A23 PC P . 0.000 A23 O1C O . 0.000 A23 O2C O . 0.000 A23 P P . 0.000 A23 O1P O . 0.000 A23 O2P O . 0.000 A23 O3P O . 0.000 A23 O5* O . 0.000 A23 C5* C . 0.000 A23 C4* C . 0.000 A23 O4* O . 0.000 A23 C3* C . 0.000 A23 O3* O . 0.000 A23 C2* C . 0.000 A23 O2* O . 0.000 A23 C1* C . 0.000 A23 N9 N . 0.000 A23 C8 C . 0.000 A23 N7 N . 0.000 A23 C5 C . 0.000 A23 C6 C . 0.000 A23 N6 N . 0.000 A23 N1 N . 0.000 A23 C2 C . 0.000 A23 N3 N . 0.000 A23 C4 C . 0.000 A23 H5*1 H . 0.000 A23 H5*2 H . 0.000 A23 H4* H . 0.000 A23 H3* H . 0.000 A23 H2* H . 0.000 A23 H1* H . 0.000 A23 H8 H . 0.000 A23 HN61 H . 0.000 A23 HN62 H . 0.000 A23 H2 H . 0.000 A23 HOC2 H . 0.000 A23 HOP2 H . 0.000 A23 HOP3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type A23 PC O1C double A23 PC O2C single A23 PC O3* single A23 PC O2* single A23 O2C HOC2 single A23 P O1P double A23 P O2P single A23 P O3P single A23 P O5* single A23 O2P HOP2 single A23 O3P HOP3 single A23 O5* C5* single A23 C5* C4* single A23 C5* H5*1 single A23 C5* H5*2 single A23 C4* O4* single A23 C4* C3* single A23 C4* H4* single A23 O4* C1* single A23 C3* O3* single A23 C3* C2* single A23 C3* H3* single A23 C2* O2* single A23 C2* C1* single A23 C2* H2* single A23 C1* N9 single A23 C1* H1* single A23 N9 C8 single A23 N9 C4 single A23 C8 N7 double A23 C8 H8 single A23 N7 C5 single A23 C5 C6 single A23 C5 C4 double A23 C6 N6 single A23 C6 N1 double A23 N6 HN61 single A23 N6 HN62 single A23 N1 C2 single A23 C2 N3 double A23 C2 H2 single A23 N3 C4 single # data_comp_A2G # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge A2G C1 C . 0.000 A2G C2 C . 0.000 A2G C3 C . 0.000 A2G C4 C . 0.000 A2G C5 C . 0.000 A2G C6 C . 0.000 A2G C7 C . 0.000 A2G C8 C . 0.000 A2G O O . 0.000 A2G O1 O . 0.000 A2G O3 O . 0.000 A2G O4 O . 0.000 A2G O6 O . 0.000 A2G O7 O . 0.000 A2G N2 N . 0.000 A2G H2 H . 0.000 A2G H4 H . 0.000 A2G H5 H . 0.000 A2G H1 H . 0.000 A2G HO1 H . 0.000 A2G H3 H . 0.000 A2G HO3 H . 0.000 A2G HO4 H . 0.000 A2G H61 H . 0.000 A2G H62 H . 0.000 A2G HO6 H . 0.000 A2G HN2 H . 0.000 A2G H81 H . 0.000 A2G H82 H . 0.000 A2G H83 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type A2G C1 C2 single A2G C1 O single A2G C1 O1 single A2G C1 H1 single A2G C2 C3 single A2G C2 H2 single A2G C2 N2 single A2G C3 C4 single A2G C3 O3 single A2G C3 H3 single A2G C4 C5 single A2G C4 H4 single A2G C4 O4 single A2G C5 C6 single A2G C5 H5 single A2G C5 O single A2G C6 O6 single A2G C6 H61 single A2G C6 H62 single A2G C7 C8 single A2G C7 O7 double A2G C7 N2 single A2G C8 H81 single A2G C8 H82 single A2G C8 H83 single A2G O1 HO1 single A2G O3 HO3 single A2G O4 HO4 single A2G O6 HO6 single A2G N2 HN2 single # data_comp_A2P # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge A2P P1 P . 0.000 A2P O1P O . 0.000 A2P O2P O . 0.000 A2P O3P O . 0.000 A2P P2 P . 0.000 A2P O4P O . 0.000 A2P O5P O . 0.000 A2P O6P O . 0.000 A2P O5* O . 0.000 A2P C5* C . 0.000 A2P C4* C . 0.000 A2P O4* O . 0.000 A2P C3* C . 0.000 A2P O3* O . 0.000 A2P C2* C . 0.000 A2P O2* O . 0.000 A2P C1* C . 0.000 A2P N9 N . 0.000 A2P C8 C . 0.000 A2P N7 N . 0.000 A2P C5 C . 0.000 A2P C6 C . 0.000 A2P N6 N . 0.000 A2P N1 N . 0.000 A2P C2 C . 0.000 A2P N3 N . 0.000 A2P C4 C . 0.000 A2P H5*1 H . 0.000 A2P H5*2 H . 0.000 A2P H4* H . 0.000 A2P H3* H . 0.000 A2P HO3* H . 0.000 A2P H2* H . 0.000 A2P H1* H . 0.000 A2P H8 H . 0.000 A2P HN61 H . 0.000 A2P HN62 H . 0.000 A2P H2 H . 0.000 A2P HOP2 H . 0.000 A2P HOP3 H . 0.000 A2P HOP5 H . 0.000 A2P HOP6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type A2P P1 O1P double A2P P1 O2P single A2P P1 O3P single A2P P1 O2* single A2P O2P HOP2 single A2P O3P HOP3 single A2P P2 O4P double A2P P2 O5P single A2P P2 O6P single A2P P2 O5* single A2P O5P HOP5 single A2P O6P HOP6 single A2P O5* C5* single A2P C5* C4* single A2P C5* H5*1 single A2P C5* H5*2 single A2P C4* O4* single A2P C4* C3* single A2P C4* H4* single A2P O4* C1* single A2P C3* O3* single A2P C3* C2* single A2P C3* H3* single A2P O3* HO3* single A2P C2* O2* single A2P C2* C1* single A2P C2* H2* single A2P C1* N9 single A2P C1* H1* single A2P N9 C8 single A2P N9 C4 single A2P C8 N7 double A2P C8 H8 single A2P N7 C5 single A2P C5 C6 single A2P C5 C4 double A2P C6 N6 single A2P C6 N1 double A2P N6 HN61 single A2P N6 HN62 single A2P N1 C2 single A2P C2 N3 double A2P C2 H2 single A2P N3 C4 single # data_comp_A3P # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge A3P P1 P . 0.000 A3P O1P O . 0.000 A3P O2P O . 0.000 A3P O3P O . 0.000 A3P P2 P . 0.000 A3P O4P O . 0.000 A3P O5P O . 0.000 A3P O6P O . 0.000 A3P O5* O . 0.000 A3P C5* C . 0.000 A3P C4* C . 0.000 A3P O4* O . 0.000 A3P C3* C . 0.000 A3P O3* O . 0.000 A3P C2* C . 0.000 A3P O2* O . 0.000 A3P C1* C . 0.000 A3P N9 N . 0.000 A3P C8 C . 0.000 A3P N7 N . 0.000 A3P C5 C . 0.000 A3P C6 C . 0.000 A3P N6 N . 0.000 A3P N1 N . 0.000 A3P C2 C . 0.000 A3P N3 N . 0.000 A3P C4 C . 0.000 A3P H5*1 H . 0.000 A3P H5*2 H . 0.000 A3P H4* H . 0.000 A3P H3* H . 0.000 A3P HO2* H . 0.000 A3P H2* H . 0.000 A3P H1* H . 0.000 A3P H8 H . 0.000 A3P HN61 H . 0.000 A3P HN62 H . 0.000 A3P H2 H . 0.000 A3P HOP2 H . 0.000 A3P HOP3 H . 0.000 A3P HOP5 H . 0.000 A3P HOP6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type A3P P1 O1P double A3P P1 O2P single A3P P1 O3P single A3P P1 O3* single A3P O2P HOP2 single A3P O3P HOP3 single A3P P2 O4P double A3P P2 O5P single A3P P2 O6P single A3P P2 O5* single A3P O5P HOP5 single A3P O6P HOP6 single A3P O5* C5* single A3P C5* C4* single A3P C5* H5*1 single A3P C5* H5*2 single A3P C4* O4* single A3P C4* C3* single A3P C4* H4* single A3P O4* C1* single A3P C3* O3* single A3P C3* C2* single A3P C3* H3* single A3P C2* O2* single A3P C2* C1* single A3P C2* H2* single A3P O2* HO2* single A3P C1* N9 single A3P C1* H1* single A3P N9 C8 single A3P N9 C4 single A3P C8 N7 double A3P C8 H8 single A3P N7 C5 single A3P C5 C6 single A3P C5 C4 double A3P C6 N6 single A3P C6 N1 double A3P N6 HN61 single A3P N6 HN62 single A3P N1 C2 single A3P C2 N3 double A3P C2 H2 single A3P N3 C4 single # data_comp_A70 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge A70 C1 C . 0.000 A70 C2 C . 0.000 A70 C3 C . 0.000 A70 O4 O . 0.000 A70 O5 O . 0.000 A70 N6 N . 0.000 A70 C7 C . 0.000 A70 C8 C . 0.000 A70 C9 C . 0.000 A70 C10 C . 0.000 A70 C11 C . 0.000 A70 C12 C . 0.000 A70 C13 C . 0.000 A70 C14 C . 0.000 A70 C15 C . 0.000 A70 C16 C . 0.000 A70 C19 C . 0.000 A70 C20 C . 0.000 A70 C21 C . 0.000 A70 C22 C . 0.000 A70 C24 C . 0.000 A70 C27 C . 0.000 A70 C30 C . 0.000 A70 C31 C . 0.000 A70 C32 C . 0.000 A70 C33 C . 0.000 A70 C34 C . 0.000 A70 C35 C . 0.000 A70 O1 O . 0.000 A70 N3 N . 0.000 A70 N4 N . 0.000 A70 C17 C . 0.000 A70 N2 N . 0.000 A70 C18 C . 0.000 A70 N5 N . 0.000 A70 O3 O . 0.000 A70 C23 C . 0.000 A70 C25 C . 0.000 A70 C26 C . 0.000 A70 O2 O . 0.000 A70 C28 C . 0.000 A70 C29 C . 0.000 A70 C5 C . 0.000 A70 C6 C . 0.000 A70 C36 C . 0.000 A70 N1 N . 0.000 A70 C4 C . 0.000 A70 C37 C . 0.000 A70 C38 C . 0.000 A70 C39 C . 0.000 A70 C40 C . 0.000 A70 C41 C . 0.000 A70 C42 C . 0.000 A70 HN6 H . 0.000 A70 HO5 H . 0.000 A70 HN1 H . 0.000 A70 H11 H . 0.000 A70 H12 H . 0.000 A70 H13 H . 0.000 A70 H21 H . 0.000 A70 H22 H . 0.000 A70 H31 H . 0.000 A70 H32 H . 0.000 A70 H71 H . 0.000 A70 H72 H . 0.000 A70 H91 H . 0.000 A70 H92 H . 0.000 A70 H101 H . 0.000 A70 H102 H . 0.000 A70 H111 H . 0.000 A70 H112 H . 0.000 A70 H121 H . 0.000 A70 H122 H . 0.000 A70 H123 H . 0.000 A70 H_13 H . 0.000 A70 H141 H . 0.000 A70 H142 H . 0.000 A70 H143 H . 0.000 A70 H151 H . 0.000 A70 H152 H . 0.000 A70 H161 H . 0.000 A70 H162 H . 0.000 A70 H163 H . 0.000 A70 H191 H . 0.000 A70 H192 H . 0.000 A70 H211 H . 0.000 A70 H212 H . 0.000 A70 H221 H . 0.000 A70 H222 H . 0.000 A70 H24 H . 0.000 A70 H30 H . 0.000 A70 H311 H . 0.000 A70 H312 H . 0.000 A70 H_32 H . 0.000 A70 H33 H . 0.000 A70 H341 H . 0.000 A70 H342 H . 0.000 A70 H35 H . 0.000 A70 H17 H . 0.000 A70 H181 H . 0.000 A70 H182 H . 0.000 A70 H231 H . 0.000 A70 H232 H . 0.000 A70 H251 H . 0.000 A70 H252 H . 0.000 A70 H253 H . 0.000 A70 H261 H . 0.000 A70 H262 H . 0.000 A70 H281 H . 0.000 A70 H282 H . 0.000 A70 H291 H . 0.000 A70 H292 H . 0.000 A70 H51 H . 0.000 A70 H52 H . 0.000 A70 H61 H . 0.000 A70 H62 H . 0.000 A70 H41 H . 0.000 A70 H42 H . 0.000 A70 H37 H . 0.000 A70 H38 H . 0.000 A70 H39 H . 0.000 A70 H40 H . 0.000 A70 H_41 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type A70 C1 C2 single A70 C1 H11 single A70 C1 H12 single A70 C1 H13 single A70 C2 C3 single A70 C2 H21 single A70 C2 H22 single A70 C3 C4 single A70 C3 H31 single A70 C3 H32 single A70 O4 C36 double A70 O5 C35 single A70 O5 HO5 single A70 N6 C27 single A70 N6 C32 single A70 N6 HN6 single A70 C7 C30 single A70 C7 C32 single A70 C7 H71 single A70 C7 H72 single A70 C8 N2 single A70 C8 N3 single A70 C8 O1 double A70 C9 C10 single A70 C9 N4 single A70 C9 H91 single A70 C9 H92 single A70 C10 N3 single A70 C10 H101 single A70 C10 H102 single A70 C11 N3 single A70 C11 C15 single A70 C11 H111 single A70 C11 H112 single A70 C12 C13 single A70 C12 H121 single A70 C12 H122 single A70 C12 H123 single A70 C13 C14 single A70 C13 C33 single A70 C13 H_13 single A70 C14 H141 single A70 C14 H142 single A70 C14 H143 single A70 C15 N4 single A70 C15 H151 single A70 C15 H152 single A70 C16 N4 single A70 C16 H161 single A70 C16 H162 single A70 C16 H163 single A70 C19 C18 single A70 C19 N5 single A70 C19 H191 single A70 C19 H192 single A70 C20 C17 single A70 C20 N5 single A70 C20 O3 double A70 C21 C17 single A70 C21 C42 single A70 C21 H211 single A70 C21 H212 single A70 C22 C23 single A70 C22 C26 single A70 C22 H221 single A70 C22 H222 single A70 C24 C23 single A70 C24 C27 single A70 C24 N5 single A70 C24 H24 single A70 C27 O2 double A70 C30 C29 single A70 C30 C31 single A70 C30 H30 single A70 C31 C5 single A70 C31 H311 single A70 C31 H312 single A70 C32 C35 single A70 C32 H_32 single A70 C33 C34 single A70 C33 C36 single A70 C33 H33 single A70 C34 C35 single A70 C34 H341 single A70 C34 H342 single A70 C35 H35 single A70 C17 N2 single A70 C17 H17 single A70 N2 C18 single A70 C18 H181 single A70 C18 H182 single A70 C23 H231 single A70 C23 H232 single A70 C25 C26 single A70 C25 H251 single A70 C25 H252 single A70 C25 H253 single A70 C26 H261 single A70 C26 H262 single A70 C28 C6 single A70 C28 C29 single A70 C28 H281 single A70 C28 H282 single A70 C29 H291 single A70 C29 H292 single A70 C5 C6 single A70 C5 H51 single A70 C5 H52 single A70 C6 H61 single A70 C6 H62 single A70 C36 N1 single A70 N1 C4 single A70 N1 HN1 single A70 C4 H41 single A70 C4 H42 single A70 C37 C38 double A70 C37 C42 single A70 C37 H37 single A70 C38 C39 single A70 C38 H38 single A70 C39 C40 double A70 C39 H39 single A70 C40 C41 single A70 C40 H40 single A70 C41 C42 double A70 C41 H_41 single # data_comp_A76 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge A76 C1 C . 0.000 A76 O2 O . 0.000 A76 N3 N . 0.000 A76 C4 C . 0.000 A76 C5 C . 0.000 A76 C6 C . 0.000 A76 C7 C . 0.000 A76 N8 N . 0.000 A76 C9 C . 0.000 A76 C10 C . 0.000 A76 C11 C . 0.000 A76 N21 N . 0.000 A76 C22 C . 0.000 A76 C23 C . 0.000 A76 O24 O . 0.000 A76 C25 C . 0.000 A76 C26 C . 0.000 A76 C27 C . 0.000 A76 N37 N . 0.000 A76 C38 C . 0.000 A76 C39 C . 0.000 A76 C40 C . 0.000 A76 C41 C . 0.000 A76 C42 C . 0.000 A76 C43 C . 0.000 A76 C44 C . 0.000 A76 C45 C . 0.000 A76 C46 C . 0.000 A76 O47 O . 0.000 A76 O48 O . 0.000 A76 C49 C . 0.000 A76 N50 N . 0.000 A76 C51 C . 0.000 A76 C52 C . 0.000 A76 C53 C . 0.000 A76 C54 C . 0.000 A76 C55 C . 0.000 A76 C56 C . 0.000 A76 C57 C . 0.000 A76 C58 C . 0.000 A76 N81 N . 0.000 A76 C82 C . 0.000 A76 C83 C . 0.000 A76 O84 O . 0.000 A76 C85 C . 0.000 A76 C86 C . 0.000 A76 C87 C . 0.000 A76 C97 C . 0.000 A76 O98 O . 0.000 A76 N99 N . 0.000 A76 C2 C . 0.000 A76 C3 C . 0.000 A76 C8 C . 0.000 A76 C12 C . 0.000 A76 N10 N . 0.000 A76 C13 C . 0.000 A76 C14 C . 0.000 A76 C15 C . 0.000 A76 H1 H . 0.000 A76 H2 H . 0.000 A76 H3 H . 0.000 A76 H4 H . 0.000 A76 H5 H . 0.000 A76 H6 H . 0.000 A76 H7 H . 0.000 A76 H10 H . 0.000 A76 H11 H . 0.000 A76 H12 H . 0.000 A76 H13 H . 0.000 A76 H14 H . 0.000 A76 H15 H . 0.000 A76 H16 H . 0.000 A76 H17 H . 0.000 A76 H18 H . 0.000 A76 H19 H . 0.000 A76 H20 H . 0.000 A76 H28 H . 0.000 A76 H29 H . 0.000 A76 H30 H . 0.000 A76 H31 H . 0.000 A76 H32 H . 0.000 A76 H33 H . 0.000 A76 H34 H . 0.000 A76 H35 H . 0.000 A76 H36 H . 0.000 A76 H59 H . 0.000 A76 H60 H . 0.000 A76 H61 H . 0.000 A76 H62 H . 0.000 A76 H63 H . 0.000 A76 H64 H . 0.000 A76 H65 H . 0.000 A76 H66 H . 0.000 A76 H67 H . 0.000 A76 H68 H . 0.000 A76 H69 H . 0.000 A76 H70 H . 0.000 A76 H71 H . 0.000 A76 H72 H . 0.000 A76 H73 H . 0.000 A76 H74 H . 0.000 A76 H75 H . 0.000 A76 H76 H . 0.000 A76 H77 H . 0.000 A76 H78 H . 0.000 A76 H79 H . 0.000 A76 H80 H . 0.000 A76 H88 H . 0.000 A76 H89 H . 0.000 A76 H90 H . 0.000 A76 H91 H . 0.000 A76 H92 H . 0.000 A76 H93 H . 0.000 A76 H94 H . 0.000 A76 H95 H . 0.000 A76 H96 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type A76 C1 O2 double A76 C1 N3 single A76 C1 N21 single A76 N3 C4 single A76 N3 C5 single A76 C4 H12 single A76 C4 H13 single A76 C4 H14 single A76 C5 C6 single A76 C5 H15 single A76 C5 H16 single A76 C6 C7 single A76 C6 N8 double A76 C7 C9 double A76 C7 H17 single A76 N8 C10 single A76 C9 C11 single A76 C9 H18 single A76 C10 C11 double A76 C10 H19 single A76 C11 H20 single A76 N21 C22 single A76 N21 H28 single A76 C22 C23 single A76 C22 C25 single A76 C22 H29 single A76 C23 O24 double A76 C23 N37 single A76 C25 C26 single A76 C25 C27 single A76 C25 H30 single A76 C26 H31 single A76 C26 H32 single A76 C26 H33 single A76 C27 H34 single A76 C27 H35 single A76 C27 H36 single A76 N37 C38 single A76 N37 H59 single A76 C38 C39 single A76 C38 C46 single A76 C38 H60 single A76 C39 C40 single A76 C39 H61 single A76 C39 H62 single A76 C40 C41 double A76 C40 C45 single A76 C41 C42 single A76 C41 H63 single A76 C42 C43 double A76 C42 H64 single A76 C43 C44 single A76 C43 H65 single A76 C44 C45 double A76 C44 H66 single A76 C45 H67 single A76 C46 O47 single A76 C46 C49 single A76 C46 H68 single A76 O47 H69 single A76 O48 C49 single A76 O48 H70 single A76 C49 C51 single A76 C49 H71 single A76 N50 C51 single A76 N50 C83 single A76 N50 H72 single A76 C51 C52 single A76 C51 H73 single A76 C52 C53 single A76 C52 H74 single A76 C52 H75 single A76 C53 C54 double A76 C53 C58 single A76 C54 C55 single A76 C54 H76 single A76 C55 C56 double A76 C55 H77 single A76 C56 C57 single A76 C56 H78 single A76 C57 C58 double A76 C57 H79 single A76 C58 H80 single A76 N81 C82 single A76 N81 C97 single A76 N81 H88 single A76 C82 C83 single A76 C82 C85 single A76 C82 H89 single A76 C83 O84 double A76 C85 C86 single A76 C85 C87 single A76 C85 H90 single A76 C86 H91 single A76 C86 H92 single A76 C86 H93 single A76 C87 H94 single A76 C87 H95 single A76 C87 H96 single A76 C97 O98 double A76 C97 N99 single A76 N99 C2 single A76 N99 C3 single A76 C2 H1 single A76 C2 H10 single A76 C2 H11 single A76 C3 C8 single A76 C3 H2 single A76 C3 H3 single A76 C8 C12 single A76 C8 N10 double A76 C12 C13 double A76 C12 H4 single A76 N10 C14 single A76 C13 C15 single A76 C13 H5 single A76 C14 C15 double A76 C14 H6 single A76 C15 H7 single # data_comp_A77 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge A77 C1 C . 0.000 A77 O2 O . 0.000 A77 N3 N . 0.000 A77 C4 C . 0.000 A77 C5 C . 0.000 A77 C6 C . 0.000 A77 C7 C . 0.000 A77 N8 N . 0.000 A77 C9 C . 0.000 A77 C10 C . 0.000 A77 C11 C . 0.000 A77 N21 N . 0.000 A77 C22 C . 0.000 A77 C23 C . 0.000 A77 O24 O . 0.000 A77 C25 C . 0.000 A77 C26 C . 0.000 A77 C27 C . 0.000 A77 N37 N . 0.000 A77 C38 C . 0.000 A77 C39 C . 0.000 A77 C40 C . 0.000 A77 C41 C . 0.000 A77 C42 C . 0.000 A77 C43 C . 0.000 A77 C44 C . 0.000 A77 C45 C . 0.000 A77 C46 C . 0.000 A77 O47 O . 0.000 A77 O48 O . 0.000 A77 C49 C . 0.000 A77 N50 N . 0.000 A77 C51 C . 0.000 A77 C52 C . 0.000 A77 C53 C . 0.000 A77 C54 C . 0.000 A77 C55 C . 0.000 A77 C56 C . 0.000 A77 C57 C . 0.000 A77 C58 C . 0.000 A77 N81 N . 0.000 A77 C82 C . 0.000 A77 C83 C . 0.000 A77 O84 O . 0.000 A77 C85 C . 0.000 A77 C86 C . 0.000 A77 C87 C . 0.000 A77 C97 C . 0.000 A77 O98 O . 0.000 A77 N99 N . 0.000 A77 C2 C . 0.000 A77 C3 C . 0.000 A77 C8 C . 0.000 A77 C12 C . 0.000 A77 N10 N . 0.000 A77 C13 C . 0.000 A77 C14 C . 0.000 A77 C15 C . 0.000 A77 H1 H . 0.000 A77 H2 H . 0.000 A77 H3 H . 0.000 A77 H4 H . 0.000 A77 H5 H . 0.000 A77 H6 H . 0.000 A77 H7 H . 0.000 A77 H10 H . 0.000 A77 H11 H . 0.000 A77 H12 H . 0.000 A77 H13 H . 0.000 A77 H14 H . 0.000 A77 H15 H . 0.000 A77 H16 H . 0.000 A77 H17 H . 0.000 A77 H18 H . 0.000 A77 H19 H . 0.000 A77 H20 H . 0.000 A77 H28 H . 0.000 A77 H29 H . 0.000 A77 H30 H . 0.000 A77 H31 H . 0.000 A77 H32 H . 0.000 A77 H33 H . 0.000 A77 H34 H . 0.000 A77 H35 H . 0.000 A77 H36 H . 0.000 A77 H59 H . 0.000 A77 H60 H . 0.000 A77 H61 H . 0.000 A77 H62 H . 0.000 A77 H63 H . 0.000 A77 H64 H . 0.000 A77 H65 H . 0.000 A77 H66 H . 0.000 A77 H67 H . 0.000 A77 H68 H . 0.000 A77 H69 H . 0.000 A77 H70 H . 0.000 A77 H71 H . 0.000 A77 H72 H . 0.000 A77 H73 H . 0.000 A77 H74 H . 0.000 A77 H75 H . 0.000 A77 H76 H . 0.000 A77 H77 H . 0.000 A77 H78 H . 0.000 A77 H79 H . 0.000 A77 H80 H . 0.000 A77 H88 H . 0.000 A77 H89 H . 0.000 A77 H90 H . 0.000 A77 H91 H . 0.000 A77 H92 H . 0.000 A77 H93 H . 0.000 A77 H94 H . 0.000 A77 H95 H . 0.000 A77 H96 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type A77 C1 O2 double A77 C1 N3 single A77 C1 N21 single A77 N3 C4 single A77 N3 C5 single A77 C4 H12 single A77 C4 H13 single A77 C4 H14 single A77 C5 C6 single A77 C5 H15 single A77 C5 H16 single A77 C6 C7 single A77 C6 N8 double A77 C7 C9 double A77 C7 H17 single A77 N8 C10 single A77 C9 C11 single A77 C9 H18 single A77 C10 C11 double A77 C10 H19 single A77 C11 H20 single A77 N21 C22 single A77 N21 H28 single A77 C22 C23 single A77 C22 C25 single A77 C22 H29 single A77 C23 O24 double A77 C23 N37 single A77 C25 C26 single A77 C25 C27 single A77 C25 H30 single A77 C26 H31 single A77 C26 H32 single A77 C26 H33 single A77 C27 H34 single A77 C27 H35 single A77 C27 H36 single A77 N37 C38 single A77 N37 H59 single A77 C38 C39 single A77 C38 C46 single A77 C38 H60 single A77 C39 C40 single A77 C39 H61 single A77 C39 H62 single A77 C40 C41 double A77 C40 C45 single A77 C41 C42 single A77 C41 H63 single A77 C42 C43 double A77 C42 H64 single A77 C43 C44 single A77 C43 H65 single A77 C44 C45 double A77 C44 H66 single A77 C45 H67 single A77 C46 O47 single A77 C46 C49 single A77 C46 H68 single A77 O47 H69 single A77 O48 C49 single A77 O48 H70 single A77 C49 C51 single A77 C49 H71 single A77 N50 C51 single A77 N50 C83 single A77 N50 H72 single A77 C51 C52 single A77 C51 H73 single A77 C52 C53 single A77 C52 H74 single A77 C52 H75 single A77 C53 C54 double A77 C53 C58 single A77 C54 C55 single A77 C54 H76 single A77 C55 C56 double A77 C55 H77 single A77 C56 C57 single A77 C56 H78 single A77 C57 C58 double A77 C57 H79 single A77 C58 H80 single A77 N81 C82 single A77 N81 C97 single A77 N81 H88 single A77 C82 C83 single A77 C82 C85 single A77 C82 H89 single A77 C83 O84 double A77 C85 C86 single A77 C85 C87 single A77 C85 H90 single A77 C86 H91 single A77 C86 H92 single A77 C86 H93 single A77 C87 H94 single A77 C87 H95 single A77 C87 H96 single A77 C97 O98 double A77 C97 N99 single A77 N99 C2 single A77 N99 C3 single A77 C2 H1 single A77 C2 H10 single A77 C2 H11 single A77 C3 C8 single A77 C3 H2 single A77 C3 H3 single A77 C8 C12 single A77 C8 N10 double A77 C12 C13 double A77 C12 H4 single A77 N10 C14 single A77 C13 C15 single A77 C13 H5 single A77 C14 C15 double A77 C14 H6 single A77 C15 H7 single # data_comp_A78 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge A78 C1 C . 0.000 A78 O2 O . 0.000 A78 N3 N . 0.000 A78 C4 C . 0.000 A78 C5 C . 0.000 A78 C6 C . 0.000 A78 C7 C . 0.000 A78 N8 N . 1.000 A78 C9 C . 0.000 A78 C10 C . 0.000 A78 C11 C . 0.000 A78 N22 N . 0.000 A78 C23 C . 0.000 A78 C24 C . 0.000 A78 O25 O . 0.000 A78 C26 C . 0.000 A78 C27 C . 0.000 A78 C28 C . 0.000 A78 N38 N . 0.000 A78 C39 C . 0.000 A78 C40 C . 0.000 A78 C41 C . 0.000 A78 C42 C . 0.000 A78 C43 C . 0.000 A78 C44 C . 0.000 A78 C45 C . 0.000 A78 C46 C . 0.000 A78 C47 C . 0.000 A78 O48 O . 0.000 A78 C49 C . 0.000 A78 N50 N . 0.000 A78 C51 C . 0.000 A78 C52 C . 0.000 A78 C53 C . 0.000 A78 C54 C . 0.000 A78 C55 C . 0.000 A78 C56 C . 0.000 A78 C57 C . 0.000 A78 C58 C . 0.000 A78 N81 N . 0.000 A78 C82 C . 0.000 A78 C83 C . 0.000 A78 O84 O . 0.000 A78 C85 C . 0.000 A78 C86 C . 0.000 A78 C87 C . 0.000 A78 C97 C . 0.000 A78 O98 O . 0.000 A78 N99 N . 0.000 A78 C2 C . 0.000 A78 C3 C . 0.000 A78 C8 C . 0.000 A78 C12 C . 0.000 A78 N10 N . 1.000 A78 C13 C . 0.000 A78 C14 C . 0.000 A78 C15 C . 0.000 A78 H10 H . 0.000 A78 H1 H . 0.000 A78 H11 H . 0.000 A78 H2 H . 0.000 A78 H3 H . 0.000 A78 H4 H . 0.000 A78 H5 H . 0.000 A78 H6 H . 0.000 A78 H7 H . 0.000 A78 H8 H . 0.000 A78 H12 H . 0.000 A78 H13 H . 0.000 A78 H14 H . 0.000 A78 H15 H . 0.000 A78 H16 H . 0.000 A78 H17 H . 0.000 A78 H18 H . 0.000 A78 H19 H . 0.000 A78 H20 H . 0.000 A78 H21 H . 0.000 A78 H29 H . 0.000 A78 H30 H . 0.000 A78 H31 H . 0.000 A78 H32 H . 0.000 A78 H33 H . 0.000 A78 H34 H . 0.000 A78 H35 H . 0.000 A78 H36 H . 0.000 A78 H37 H . 0.000 A78 H59 H . 0.000 A78 H60 H . 0.000 A78 H61 H . 0.000 A78 H62 H . 0.000 A78 H63 H . 0.000 A78 H64 H . 0.000 A78 H65 H . 0.000 A78 H66 H . 0.000 A78 H67 H . 0.000 A78 H68 H . 0.000 A78 H69 H . 0.000 A78 H70 H . 0.000 A78 H71 H . 0.000 A78 H72 H . 0.000 A78 H73 H . 0.000 A78 H74 H . 0.000 A78 H75 H . 0.000 A78 H76 H . 0.000 A78 H77 H . 0.000 A78 H78 H . 0.000 A78 H79 H . 0.000 A78 H80 H . 0.000 A78 H88 H . 0.000 A78 H89 H . 0.000 A78 H90 H . 0.000 A78 H91 H . 0.000 A78 H92 H . 0.000 A78 H93 H . 0.000 A78 H94 H . 0.000 A78 H95 H . 0.000 A78 H96 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type A78 C1 O2 double A78 C1 N3 single A78 C1 N22 single A78 N3 C4 single A78 N3 C5 single A78 C4 H12 single A78 C4 H13 single A78 C4 H14 single A78 C5 C6 single A78 C5 H15 single A78 C5 H16 single A78 C6 C7 double A78 C6 N8 single A78 C7 C9 single A78 C7 H17 single A78 N8 C10 double A78 N8 H18 single A78 C9 C11 double A78 C9 H19 single A78 C10 C11 single A78 C10 H20 single A78 C11 H21 single A78 N22 C23 single A78 N22 H29 single A78 C23 C24 single A78 C23 C26 single A78 C23 H30 single A78 C24 O25 double A78 C24 N38 single A78 C26 C27 single A78 C26 C28 single A78 C26 H31 single A78 C27 H32 single A78 C27 H33 single A78 C27 H34 single A78 C28 H35 single A78 C28 H36 single A78 C28 H37 single A78 N38 C39 single A78 N38 H59 single A78 C39 C40 single A78 C39 C47 single A78 C39 H60 single A78 C40 C41 single A78 C40 H61 single A78 C40 H62 single A78 C41 C42 double A78 C41 C46 single A78 C42 C43 single A78 C42 H63 single A78 C43 C44 double A78 C43 H64 single A78 C44 C45 single A78 C44 H65 single A78 C45 C46 double A78 C45 H66 single A78 C46 H67 single A78 C47 C49 single A78 C47 H68 single A78 C47 H69 single A78 O48 C49 single A78 O48 H70 single A78 C49 C51 single A78 C49 H71 single A78 N50 C51 single A78 N50 C83 single A78 N50 H72 single A78 C51 C52 single A78 C51 H73 single A78 C52 C53 single A78 C52 H74 single A78 C52 H75 single A78 C53 C54 double A78 C53 C58 single A78 C54 C55 single A78 C54 H76 single A78 C55 C56 double A78 C55 H77 single A78 C56 C57 single A78 C56 H78 single A78 C57 C58 double A78 C57 H79 single A78 C58 H80 single A78 N81 C82 single A78 N81 C97 single A78 N81 H88 single A78 C82 C83 single A78 C82 C85 single A78 C82 H89 single A78 C83 O84 double A78 C85 C86 single A78 C85 C87 single A78 C85 H90 single A78 C86 H91 single A78 C86 H92 single A78 C86 H93 single A78 C87 H94 single A78 C87 H95 single A78 C87 H96 single A78 C97 O98 double A78 C97 N99 single A78 N99 C2 single A78 N99 C3 single A78 C2 H1 single A78 C2 H10 single A78 C2 H11 single A78 C3 C8 single A78 C3 H2 single A78 C3 H3 single A78 C8 C12 double A78 C8 N10 single A78 C12 C13 single A78 C12 H4 single A78 N10 C14 double A78 N10 H5 single A78 C13 C15 double A78 C13 H6 single A78 C14 C15 single A78 C14 H7 single A78 C15 H8 single # data_comp_A79 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge A79 C1 C . 0.000 A79 O2 O . 0.000 A79 N3 N . 0.000 A79 C4 C . 0.000 A79 C5 C . 0.000 A79 C6 C . 0.000 A79 C7 C . 0.000 A79 N8 N . 0.000 A79 C9 C . 0.000 A79 C10 C . 0.000 A79 C11 C . 0.000 A79 N21 N . 0.000 A79 C22 C . 0.000 A79 C23 C . 0.000 A79 O24 O . 0.000 A79 C25 C . 0.000 A79 C26 C . 0.000 A79 C27 C . 0.000 A79 N37 N . 0.000 A79 C38 C . 0.000 A79 C39 C . 0.000 A79 C40 C . 0.000 A79 C41 C . 0.000 A79 C42 C . 0.000 A79 C43 C . 0.000 A79 C44 C . 0.000 A79 C45 C . 0.000 A79 C46 C . 0.000 A79 O47 O . 0.000 A79 O48 O . 0.000 A79 C49 C . 0.000 A79 N50 N . 0.000 A79 C51 C . 0.000 A79 C52 C . 0.000 A79 C53 C . 0.000 A79 C54 C . 0.000 A79 C55 C . 0.000 A79 C56 C . 0.000 A79 C57 C . 0.000 A79 C58 C . 0.000 A79 N81 N . 0.000 A79 C82 C . 0.000 A79 C83 C . 0.000 A79 O84 O . 0.000 A79 C85 C . 0.000 A79 C86 C . 0.000 A79 C87 C . 0.000 A79 C97 C . 0.000 A79 O98 O . 0.000 A79 N99 N . 0.000 A79 C2 C . 0.000 A79 C3 C . 0.000 A79 C8 C . 0.000 A79 C12 C . 0.000 A79 N10 N . 0.000 A79 C13 C . 0.000 A79 C14 C . 0.000 A79 C15 C . 0.000 A79 H1 H . 0.000 A79 H2 H . 0.000 A79 H3 H . 0.000 A79 H4 H . 0.000 A79 H5 H . 0.000 A79 H6 H . 0.000 A79 H7 H . 0.000 A79 H10 H . 0.000 A79 H11 H . 0.000 A79 H12 H . 0.000 A79 H13 H . 0.000 A79 H14 H . 0.000 A79 H15 H . 0.000 A79 H16 H . 0.000 A79 H17 H . 0.000 A79 H18 H . 0.000 A79 H19 H . 0.000 A79 H20 H . 0.000 A79 H28 H . 0.000 A79 H29 H . 0.000 A79 H30 H . 0.000 A79 H31 H . 0.000 A79 H32 H . 0.000 A79 H33 H . 0.000 A79 H34 H . 0.000 A79 H35 H . 0.000 A79 H36 H . 0.000 A79 H59 H . 0.000 A79 H60 H . 0.000 A79 H61 H . 0.000 A79 H62 H . 0.000 A79 H63 H . 0.000 A79 H64 H . 0.000 A79 H65 H . 0.000 A79 H66 H . 0.000 A79 H67 H . 0.000 A79 H68 H . 0.000 A79 H69 H . 0.000 A79 H70 H . 0.000 A79 H71 H . 0.000 A79 H72 H . 0.000 A79 H73 H . 0.000 A79 H74 H . 0.000 A79 H75 H . 0.000 A79 H76 H . 0.000 A79 H77 H . 0.000 A79 H78 H . 0.000 A79 H79 H . 0.000 A79 H80 H . 0.000 A79 H88 H . 0.000 A79 H89 H . 0.000 A79 H90 H . 0.000 A79 H91 H . 0.000 A79 H92 H . 0.000 A79 H93 H . 0.000 A79 H94 H . 0.000 A79 H95 H . 0.000 A79 H96 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type A79 C1 O2 double A79 C1 N3 single A79 C1 N21 single A79 N3 C4 single A79 N3 C5 single A79 C4 H12 single A79 C4 H13 single A79 C4 H14 single A79 C5 C6 single A79 C5 H15 single A79 C5 H16 single A79 C6 C7 single A79 C6 N8 double A79 C7 C9 double A79 C7 H17 single A79 N8 C10 single A79 C9 C11 single A79 C9 H18 single A79 C10 C11 double A79 C10 H19 single A79 C11 H20 single A79 N21 C22 single A79 N21 H28 single A79 C22 C23 single A79 C22 C25 single A79 C22 H29 single A79 C23 O24 double A79 C23 N37 single A79 C25 C26 single A79 C25 C27 single A79 C25 H30 single A79 C26 H31 single A79 C26 H32 single A79 C26 H33 single A79 C27 H34 single A79 C27 H35 single A79 C27 H36 single A79 N37 C38 single A79 N37 H59 single A79 C38 C39 single A79 C38 C46 single A79 C38 H60 single A79 C39 C40 single A79 C39 H61 single A79 C39 H62 single A79 C40 C41 double A79 C40 C45 single A79 C41 C42 single A79 C41 H63 single A79 C42 C43 double A79 C42 H64 single A79 C43 C44 single A79 C43 H65 single A79 C44 C45 double A79 C44 H66 single A79 C45 H67 single A79 C46 O47 single A79 C46 C49 single A79 C46 H68 single A79 O47 H69 single A79 O48 C49 single A79 O48 H70 single A79 C49 C51 single A79 C49 H71 single A79 N50 C51 single A79 N50 C83 single A79 N50 H72 single A79 C51 C52 single A79 C51 H73 single A79 C52 C53 single A79 C52 H74 single A79 C52 H75 single A79 C53 C54 double A79 C53 C58 single A79 C54 C55 single A79 C54 H76 single A79 C55 C56 double A79 C55 H77 single A79 C56 C57 single A79 C56 H78 single A79 C57 C58 double A79 C57 H79 single A79 C58 H80 single A79 N81 C82 single A79 N81 C97 single A79 N81 H88 single A79 C82 C83 single A79 C82 C85 single A79 C82 H89 single A79 C83 O84 double A79 C85 C86 single A79 C85 C87 single A79 C85 H90 single A79 C86 H91 single A79 C86 H92 single A79 C86 H93 single A79 C87 H94 single A79 C87 H95 single A79 C87 H96 single A79 C97 O98 double A79 C97 N99 single A79 N99 C2 single A79 N99 C3 single A79 C2 H1 single A79 C2 H10 single A79 C2 H11 single A79 C3 C8 single A79 C3 H2 single A79 C3 H3 single A79 C8 C12 single A79 C8 N10 double A79 C12 C13 double A79 C12 H4 single A79 N10 C14 single A79 C13 C15 single A79 C13 H5 single A79 C14 C15 double A79 C14 H6 single A79 C15 H7 single # data_comp_A80 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge A80 C1 C . 0.000 A80 C2 C . 0.000 A80 C3 C . 0.000 A80 C4 C . 0.000 A80 C5 C . 0.000 A80 C6 C . 0.000 A80 C7 C . 0.000 A80 C8 C . 0.000 A80 C9 C . 0.000 A80 C10 C . 0.000 A80 N11 N . 0.000 A80 C12 C . 0.000 A80 C13 C . 0.000 A80 C14 C . 0.000 A80 C15 C . 0.000 A80 C16 C . 0.000 A80 C17 C . 0.000 A80 C18 C . 0.000 A80 C19 C . 0.000 A80 C20 C . 0.000 A80 C21 C . 0.000 A80 C22 C . 0.000 A80 C23 C . 0.000 A80 O24 O . 0.000 A80 O25 O . 0.000 A80 O26 O . 0.000 A80 H2 H . 0.000 A80 H3 H . 0.000 A80 H6 H . 0.000 A80 H7 H . 0.000 A80 H9 H . 0.000 A80 H11 H . 0.000 A80 H14 H . 0.000 A80 H15 H . 0.000 A80 H17 H . 0.000 A80 H18 H . 0.000 A80 H201 H . 0.000 A80 H202 H . 0.000 A80 H203 H . 0.000 A80 H211 H . 0.000 A80 H212 H . 0.000 A80 H213 H . 0.000 A80 H221 H . 0.000 A80 H222 H . 0.000 A80 H223 H . 0.000 A80 H231 H . 0.000 A80 H232 H . 0.000 A80 H233 H . 0.000 A80 H25 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type A80 C1 C2 single A80 C1 C10 single A80 C1 C20 single A80 C1 C21 single A80 C2 C3 double A80 C2 H2 single A80 C3 C4 single A80 C3 H3 single A80 C4 C5 single A80 C4 C22 single A80 C4 C23 single A80 C5 C6 double A80 C5 C10 single A80 C6 C7 single A80 C6 H6 single A80 C7 C8 double A80 C7 H7 single A80 C8 C9 single A80 C8 N11 single A80 C9 C10 double A80 C9 H9 single A80 N11 C12 single A80 N11 H11 single A80 C12 C13 single A80 C12 O24 double A80 C13 C14 double A80 C13 C18 single A80 C14 C15 single A80 C14 H14 single A80 C15 C16 double A80 C15 H15 single A80 C16 C17 single A80 C16 C19 single A80 C17 C18 double A80 C17 H17 single A80 C18 H18 single A80 C19 O25 single A80 C19 O26 double A80 C20 H201 single A80 C20 H202 single A80 C20 H203 single A80 C21 H211 single A80 C21 H212 single A80 C21 H213 single A80 C22 H221 single A80 C22 H222 single A80 C22 H223 single A80 C23 H231 single A80 C23 H232 single A80 C23 H233 single A80 O25 H25 single # data_comp_A85 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge A85 C1 C . 0.000 A85 O2 O . 0.000 A85 N3 N . 0.000 A85 C4 C . 0.000 A85 C5 C . 0.000 A85 C6 C . 0.000 A85 C7 C . 0.000 A85 N8 N . 0.000 A85 C9 C . 0.000 A85 C10 C . 0.000 A85 C11 C . 0.000 A85 N21 N . 0.000 A85 C22 C . 0.000 A85 C23 C . 0.000 A85 O24 O . 0.000 A85 C25 C . 0.000 A85 C26 C . 0.000 A85 C27 C . 0.000 A85 N37 N . 0.000 A85 C38 C . 0.000 A85 C39 C . 0.000 A85 C40 C . 0.000 A85 C41 C . 0.000 A85 C42 C . 0.000 A85 C43 C . 0.000 A85 C44 C . 0.000 A85 C45 C . 0.000 A85 C46 C . 0.000 A85 F1 F . 0.000 A85 F2 F . 0.000 A85 C49 C . 0.000 A85 O47 O . 0.000 A85 O48 O . 0.000 A85 N50 N . 0.000 A85 C51 C . 0.000 A85 C52 C . 0.000 A85 C53 C . 0.000 A85 C54 C . 0.000 A85 C55 C . 0.000 A85 C56 C . 0.000 A85 C57 C . 0.000 A85 C58 C . 0.000 A85 N81 N . 0.000 A85 C82 C . 0.000 A85 C83 C . 0.000 A85 O84 O . 0.000 A85 C85 C . 0.000 A85 C86 C . 0.000 A85 C87 C . 0.000 A85 C97 C . 0.000 A85 O98 O . 0.000 A85 N99 N . 0.000 A85 C2 C . 0.000 A85 C3 C . 0.000 A85 C8 C . 0.000 A85 C12 C . 0.000 A85 N10 N . 0.000 A85 C13 C . 0.000 A85 C14 C . 0.000 A85 C15 C . 0.000 A85 H1 H . 0.000 A85 H2 H . 0.000 A85 H3 H . 0.000 A85 H4 H . 0.000 A85 H5 H . 0.000 A85 H6 H . 0.000 A85 H7 H . 0.000 A85 H10 H . 0.000 A85 H11 H . 0.000 A85 H12 H . 0.000 A85 H13 H . 0.000 A85 H14 H . 0.000 A85 H15 H . 0.000 A85 H16 H . 0.000 A85 H17 H . 0.000 A85 H18 H . 0.000 A85 H19 H . 0.000 A85 H20 H . 0.000 A85 H28 H . 0.000 A85 H29 H . 0.000 A85 H30 H . 0.000 A85 H31 H . 0.000 A85 H32 H . 0.000 A85 H33 H . 0.000 A85 H34 H . 0.000 A85 H35 H . 0.000 A85 H36 H . 0.000 A85 H59 H . 0.000 A85 H60 H . 0.000 A85 H61 H . 0.000 A85 H62 H . 0.000 A85 H63 H . 0.000 A85 H64 H . 0.000 A85 H65 H . 0.000 A85 H66 H . 0.000 A85 H67 H . 0.000 A85 H68 H . 0.000 A85 H69 H . 0.000 A85 H72 H . 0.000 A85 H73 H . 0.000 A85 H74 H . 0.000 A85 H75 H . 0.000 A85 H76 H . 0.000 A85 H77 H . 0.000 A85 H78 H . 0.000 A85 H79 H . 0.000 A85 H80 H . 0.000 A85 H88 H . 0.000 A85 H89 H . 0.000 A85 H90 H . 0.000 A85 H91 H . 0.000 A85 H92 H . 0.000 A85 H93 H . 0.000 A85 H94 H . 0.000 A85 H95 H . 0.000 A85 H96 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type A85 C1 O2 double A85 C1 N3 single A85 C1 N21 single A85 N3 C4 single A85 N3 C5 single A85 C4 H12 single A85 C4 H13 single A85 C4 H14 single A85 C5 C6 single A85 C5 H15 single A85 C5 H16 single A85 C6 C7 single A85 C6 N8 double A85 C7 C9 double A85 C7 H17 single A85 N8 C10 single A85 C9 C11 single A85 C9 H18 single A85 C10 C11 double A85 C10 H19 single A85 C11 H20 single A85 N21 C22 single A85 N21 H28 single A85 C22 C23 single A85 C22 C25 single A85 C22 H29 single A85 C23 O24 double A85 C23 N37 single A85 C25 C26 single A85 C25 C27 single A85 C25 H30 single A85 C26 H31 single A85 C26 H32 single A85 C26 H33 single A85 C27 H34 single A85 C27 H35 single A85 C27 H36 single A85 N37 C38 single A85 N37 H59 single A85 C38 C39 single A85 C38 C46 single A85 C38 H60 single A85 C39 C40 single A85 C39 H61 single A85 C39 H62 single A85 C40 C41 double A85 C40 C45 single A85 C41 C42 single A85 C41 H63 single A85 C42 C43 double A85 C42 H64 single A85 C43 C44 single A85 C43 H65 single A85 C44 C45 double A85 C44 H66 single A85 C45 H67 single A85 C46 C49 single A85 C46 F1 single A85 C46 F2 single A85 C49 C51 single A85 C49 O47 single A85 C49 O48 single A85 O47 H68 single A85 O48 H69 single A85 N50 C51 single A85 N50 C83 single A85 N50 H72 single A85 C51 C52 single A85 C51 H73 single A85 C52 C53 single A85 C52 H74 single A85 C52 H75 single A85 C53 C54 double A85 C53 C58 single A85 C54 C55 single A85 C54 H76 single A85 C55 C56 double A85 C55 H77 single A85 C56 C57 single A85 C56 H78 single A85 C57 C58 double A85 C57 H79 single A85 C58 H80 single A85 N81 C82 single A85 N81 C97 single A85 N81 H88 single A85 C82 C83 single A85 C82 C85 single A85 C82 H89 single A85 C83 O84 double A85 C85 C86 single A85 C85 C87 single A85 C85 H90 single A85 C86 H91 single A85 C86 H92 single A85 C86 H93 single A85 C87 H94 single A85 C87 H95 single A85 C87 H96 single A85 C97 O98 double A85 C97 N99 single A85 N99 C2 single A85 N99 C3 single A85 C2 H1 single A85 C2 H10 single A85 C2 H11 single A85 C3 C8 single A85 C3 H2 single A85 C3 H3 single A85 C8 C12 single A85 C8 N10 double A85 C12 C13 double A85 C12 H4 single A85 N10 C14 single A85 C13 C15 single A85 C13 H5 single A85 C14 C15 double A85 C14 H6 single A85 C15 H7 single # data_comp_A88 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge A88 N1 N . 0.000 A88 N2 N . 0.000 A88 C3 C . 0.000 A88 O3 O . 0.000 A88 N4 N . 0.000 A88 C5 C . 0.000 A88 C6 C . 0.000 A88 O6 O . 0.000 A88 C7 C . 0.000 A88 C8 C . 0.000 A88 C9 C . 0.000 A88 C10 C . 0.000 A88 C11 C . 0.000 A88 C12 C . 0.000 A88 C13 C . 0.000 A88 C14 C . 0.000 A88 C15 C . 0.000 A88 C16 C . 0.000 A88 C17 C . 0.000 A88 C18 C . 0.000 A88 C19 C . 0.000 A88 C20 C . 0.000 A88 C21 C . 0.000 A88 C22 C . 0.000 A88 C23 C . 0.000 A88 C24 C . 0.000 A88 C25 C . 0.000 A88 C26 C . 0.000 A88 C27 C . 0.000 A88 C28 C . 0.000 A88 O29 O . 0.000 A88 O30 O . 0.000 A88 C31 C . 0.000 A88 C32 C . 0.000 A88 C33 C . 0.000 A88 C34 C . 0.000 A88 C35 C . 0.000 A88 C36 C . 0.000 A88 C37 C . 0.000 A88 C38 C . 0.000 A88 O39 O . 0.000 A88 O40 O . 0.000 A88 C41 C . 0.000 A88 H5 H . 0.000 A88 H6 H . 0.000 A88 HO6 H . 0.000 A88 H71 H . 0.000 A88 H72 H . 0.000 A88 H81 H . 0.000 A88 H82 H . 0.000 A88 H10 H . 0.000 A88 H11 H . 0.000 A88 H12 H . 0.000 A88 H13 H . 0.000 A88 H14 H . 0.000 A88 H151 H . 0.000 A88 H152 H . 0.000 A88 H17 H . 0.000 A88 H18 H . 0.000 A88 H19 H . 0.000 A88 H20 H . 0.000 A88 H21 H . 0.000 A88 H221 H . 0.000 A88 H222 H . 0.000 A88 H24 H . 0.000 A88 H27 H . 0.000 A88 H28 H . 0.000 A88 HO9 H . 0.000 A88 H311 H . 0.000 A88 H312 H . 0.000 A88 H313 H . 0.000 A88 H321 H . 0.000 A88 H322 H . 0.000 A88 H34 H . 0.000 A88 H35 H . 0.000 A88 H38 H . 0.000 A88 HO3 H . 0.000 A88 H411 H . 0.000 A88 H412 H . 0.000 A88 H413 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type A88 N1 N2 single A88 N1 C7 single A88 N1 C8 single A88 N2 C3 single A88 N2 C32 single A88 C3 N4 single A88 C3 O3 double A88 N4 C5 single A88 N4 C22 single A88 C5 C6 single A88 C5 C15 single A88 C5 H5 single A88 C6 C7 single A88 C6 O6 single A88 C6 H6 single A88 O6 HO6 single A88 C7 H71 single A88 C7 H72 single A88 C8 C9 single A88 C8 H81 single A88 C8 H82 single A88 C9 C10 double A88 C9 C14 single A88 C10 C11 single A88 C10 H10 single A88 C11 C12 double A88 C11 H11 single A88 C12 C13 single A88 C12 H12 single A88 C13 C14 double A88 C13 H13 single A88 C14 H14 single A88 C15 C16 single A88 C15 H151 single A88 C15 H152 single A88 C16 C17 double A88 C16 C21 single A88 C17 C18 single A88 C17 H17 single A88 C18 C19 double A88 C18 H18 single A88 C19 C20 single A88 C19 H19 single A88 C20 C21 double A88 C20 H20 single A88 C21 H21 single A88 C22 C23 single A88 C22 H221 single A88 C22 H222 single A88 C23 C24 double A88 C23 C28 single A88 C24 C25 single A88 C24 H24 single A88 C25 C26 double A88 C25 O30 single A88 C26 C27 single A88 C26 O29 single A88 C27 C28 double A88 C27 H27 single A88 C28 H28 single A88 O29 HO9 single A88 O30 C31 single A88 C31 H311 single A88 C31 H312 single A88 C31 H313 single A88 C32 C33 single A88 C32 H321 single A88 C32 H322 single A88 C33 C34 double A88 C33 C38 single A88 C34 C35 single A88 C34 H34 single A88 C35 C36 double A88 C35 H35 single A88 C36 C37 single A88 C36 O39 single A88 C37 C38 double A88 C37 O40 single A88 C38 H38 single A88 O39 HO3 single A88 O40 C41 single A88 C41 H411 single A88 C41 H412 single A88 C41 H413 single # data_comp_A9A # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge A9A C1 C . 0.000 A9A C2 C . 0.000 A9A N3 N . 0.000 A9A C4 C . 0.000 A9A C5 C . 0.000 A9A N6 N . 0.000 A9A C7 C . 0.000 A9A C8 C . 0.000 A9A N9 N . 0.000 A9A C10 C . 0.000 A9A C11 C . 0.000 A9A N12 N . 0.000 A9A C13 C . 0.000 A9A C14 C . 0.000 A9A N15 N . 0.000 A9A C16 C . 0.000 A9A C17 C . 0.000 A9A C18 C . 0.000 A9A O19 O . 0.000 A9A N20 N . 0.000 A9A C21 C . 0.000 A9A C22 C . 0.000 A9A N23 N . 0.000 A9A C24 C . 0.000 A9A C25 C . 0.000 A9A C26 C . 0.000 A9A O27 O . 0.000 A9A C28 C . 0.000 A9A C29 C . 0.000 A9A C30 C . 0.000 A9A O31 O . 0.000 A9A O32 O . 0.000 A9A O33 O . 0.000 A9A O34 O . 0.000 A9A O35 O . 0.000 A9A C36 C . 0.000 A9A C37 C . 0.000 A9A C38 C . 0.000 A9A C39 C . 0.000 A9A C40 C . 0.000 A9A O41 O . 0.000 A9A C42 C . 0.000 A9A C43 C . 0.000 A9A C44 C . 0.000 A9A C45 C . 0.000 A9A C46 C . 0.000 A9A C47 C . 0.000 A9A C48 C . 0.000 A9A C49 C . 0.000 A9A C50 C . 0.000 A9A C51 C . 0.000 A9A O52 O . 0.000 A9A C53 C . 0.000 A9A C54 C . 0.000 A9A C55 C . 0.000 A9A N56 N . 0.000 A9A C57 C . 0.000 A9A N58 N . 0.000 A9A N59 N . 0.000 A9A C60 C . 0.000 A9A O61 O . 0.000 A9A C62 C . 0.000 A9A C63 C . 0.000 A9A C64 C . 0.000 A9A C65 C . 0.000 A9A O66 O . 0.000 A9A O67 O . 0.000 A9A O68 O . 0.000 A9A S69 S . 0.000 A9A O70 O . 0.000 A9A O71 O . 0.000 A9A O72 O . 0.000 A9A H2 H . 0.000 A9A H3 H . 0.000 A9A H5 H . 0.000 A9A H8 H . 0.000 A9A H11 H . 0.000 A9A H12 H . 0.000 A9A H14 H . 0.000 A9A H15 H . 0.000 A9A H17 H . 0.000 A9A H18 H . 0.000 A9A H20 H . 0.000 A9A H22 H . 0.000 A9A H23 H . 0.000 A9A H25 H . 0.000 A9A H261 H . 0.000 A9A H262 H . 0.000 A9A H28 H . 0.000 A9A H291 H . 0.000 A9A H292 H . 0.000 A9A H293 H . 0.000 A9A H301 H . 0.000 A9A H302 H . 0.000 A9A H303 H . 0.000 A9A H361 H . 0.000 A9A H362 H . 0.000 A9A H38 H . 0.000 A9A H39 H . 0.000 A9A H41 H . 0.000 A9A H42 H . 0.000 A9A H43 H . 0.000 A9A H441 H . 0.000 A9A H442 H . 0.000 A9A H443 H . 0.000 A9A H451 H . 0.000 A9A H452 H . 0.000 A9A H46 H . 0.000 A9A H471 H . 0.000 A9A H472 H . 0.000 A9A H473 H . 0.000 A9A H481 H . 0.000 A9A H482 H . 0.000 A9A H483 H . 0.000 A9A H491 H . 0.000 A9A H492 H . 0.000 A9A H501 H . 0.000 A9A H502 H . 0.000 A9A H51 H . 0.000 A9A H52 H . 0.000 A9A H531 H . 0.000 A9A H532 H . 0.000 A9A H541 H . 0.000 A9A H542 H . 0.000 A9A H551 H . 0.000 A9A H552 H . 0.000 A9A H56 H . 0.000 A9A H581 H . 0.000 A9A H582 H . 0.000 A9A H59 H . 0.000 A9A H601 H . 0.000 A9A H602 H . 0.000 A9A H603 H . 0.000 A9A H621 H . 0.000 A9A H622 H . 0.000 A9A H63 H . 0.000 A9A H641 H . 0.000 A9A H642 H . 0.000 A9A H643 H . 0.000 A9A H651 H . 0.000 A9A H652 H . 0.000 A9A H653 H . 0.000 A9A H67 H . 0.000 A9A H72 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type A9A C1 C2 single A9A C1 O19 single A9A C1 O27 double A9A C2 N3 single A9A C2 C28 single A9A C2 H2 single A9A N3 C4 single A9A N3 H3 single A9A C4 C5 single A9A C4 O31 double A9A C5 N6 single A9A C5 C36 single A9A C5 H5 single A9A N6 C7 single A9A N6 C44 single A9A C7 C8 single A9A C7 O32 double A9A C8 N9 single A9A C8 C45 single A9A C8 H8 single A9A N9 C10 single A9A N9 C51 single A9A C10 C11 single A9A C10 O33 double A9A C11 N12 single A9A C11 C49 single A9A C11 H11 single A9A N12 C13 single A9A N12 H12 single A9A C13 C14 single A9A C13 O34 double A9A C14 N15 single A9A C14 C53 single A9A C14 H14 single A9A N15 C16 single A9A N15 H15 single A9A C16 C17 single A9A C16 O35 double A9A C17 C18 single A9A C17 N20 single A9A C17 H17 single A9A C18 O19 single A9A C18 C60 single A9A C18 H18 single A9A N20 C21 single A9A N20 H20 single A9A C21 C22 single A9A C21 O61 double A9A C22 N23 single A9A C22 C62 single A9A C22 H22 single A9A N23 C24 single A9A N23 H23 single A9A C24 C25 single A9A C24 O66 double A9A C25 C26 single A9A C25 O67 single A9A C25 H25 single A9A C26 O68 single A9A C26 H261 single A9A C26 H262 single A9A C28 C29 single A9A C28 C30 single A9A C28 H28 single A9A C29 H291 single A9A C29 H292 single A9A C29 H293 single A9A C30 H301 single A9A C30 H302 single A9A C30 H303 single A9A C36 C37 single A9A C36 H361 single A9A C36 H362 single A9A C37 C38 double A9A C37 C43 single A9A C38 C39 single A9A C38 H38 single A9A C39 C40 double A9A C39 H39 single A9A C40 C42 single A9A C40 O41 single A9A O41 H41 single A9A C42 C43 double A9A C42 H42 single A9A C43 H43 single A9A C44 H441 single A9A C44 H442 single A9A C44 H443 single A9A C45 C46 single A9A C45 H451 single A9A C45 H452 single A9A C46 C47 single A9A C46 C48 single A9A C46 H46 single A9A C47 H471 single A9A C47 H472 single A9A C47 H473 single A9A C48 H481 single A9A C48 H482 single A9A C48 H483 single A9A C49 C50 single A9A C49 H491 single A9A C49 H492 single A9A C50 C51 single A9A C50 H501 single A9A C50 H502 single A9A C51 O52 single A9A C51 H51 single A9A O52 H52 single A9A C53 C54 single A9A C53 H531 single A9A C53 H532 single A9A C54 C55 single A9A C54 H541 single A9A C54 H542 single A9A C55 N56 single A9A C55 H551 single A9A C55 H552 single A9A N56 C57 single A9A N56 H56 single A9A C57 N58 single A9A C57 N59 double A9A N58 H581 single A9A N58 H582 single A9A N59 H59 single A9A C60 H601 single A9A C60 H602 single A9A C60 H603 single A9A C62 C63 single A9A C62 H621 single A9A C62 H622 single A9A C63 C64 single A9A C63 C65 single A9A C63 H63 single A9A C64 H641 single A9A C64 H642 single A9A C64 H643 single A9A C65 H651 single A9A C65 H652 single A9A C65 H653 single A9A O67 H67 single A9A O68 S69 single A9A S69 O70 double A9A S69 O71 double A9A S69 O72 single A9A O72 H72 single # data_comp_AAA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AAA C1 C . 0.000 AAA C1A C . 0.000 AAA C1B C . 0.000 AAA O1B O . 0.000 AAA C2 C . 0.000 AAA C3 C . 0.000 AAA C4 C . 0.000 AAA C4A C . 0.000 AAA C5 C . 0.000 AAA C6 C . 0.000 AAA N7 N . 0.000 AAA C8 C . 0.000 AAA C8A C . 0.000 AAA N8B N . 0.000 AAA O8B O . 0.000 AAA C9 C . 0.000 AAA C10 C . 0.000 AAA BR1 BR . 0.000 AAA C11 C . 0.000 AAA C12 C . 0.000 AAA C13 C . 0.000 AAA C14 C . 0.000 AAA BR2 BR . 0.000 AAA H1B1 H . 0.000 AAA H1B2 H . 0.000 AAA H1B3 H . 0.000 AAA H2 H . 0.000 AAA H3 H . 0.000 AAA H4A1 H . 0.000 AAA H4A2 H . 0.000 AAA H4A3 H . 0.000 AAA H5 H . 0.000 AAA HN7 H . 0.000 AAA H8 H . 0.000 AAA HN81 H . 0.000 AAA HN82 H . 0.000 AAA H11 H . 0.000 AAA H12 H . 0.000 AAA H13 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type AAA C1 C2 double AAA C1 C6 single AAA C1 C1A single AAA C1A C1B single AAA C1A O1B double AAA C1B H1B1 single AAA C1B H1B2 single AAA C1B H1B3 single AAA C2 C3 single AAA C2 H2 single AAA C3 C4 double AAA C3 H3 single AAA C4 C5 single AAA C4 C4A single AAA C4A H4A1 single AAA C4A H4A2 single AAA C4A H4A3 single AAA C5 C6 double AAA C5 H5 single AAA C6 N7 single AAA N7 C8 single AAA N7 HN7 single AAA C8 C9 single AAA C8 C8A single AAA C8 H8 single AAA C8A N8B single AAA C8A O8B double AAA N8B HN81 single AAA N8B HN82 single AAA C9 C10 double AAA C9 C14 single AAA C10 C11 single AAA C10 BR1 single AAA C11 C12 double AAA C11 H11 single AAA C12 C13 single AAA C12 H12 single AAA C13 C14 double AAA C13 H13 single AAA C14 BR2 single # data_comp_AAB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AAB P P . 0.000 AAB O1P O . 0.000 AAB O2P O . 0.000 AAB 'O5'' O . 0.000 AAB 'C5'' C . 0.000 AAB 'C4'' C . 0.000 AAB 'O4'' O . 0.000 AAB 'C1'' C . 0.000 AAB 'O1'' O . 0.000 AAB 'C2'' C . 0.000 AAB 'C3'' C . 0.000 AAB 'O3'' O . 0.000 AAB 'HO1'' H . 0.000 AAB H1P H . 0.000 AAB 'H5'1' H . 0.000 AAB 'H5'2' H . 0.000 AAB 'H4'' H . 0.000 AAB 'H1'' H . 0.000 AAB 'H2'1' H . 0.000 AAB 'H2'2' H . 0.000 AAB 'H3'' H . 0.000 AAB 'HO3'' H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type AAB P O1P single AAB P O2P double AAB P 'O5'' single AAB O1P H1P single AAB 'O5'' 'C5'' single AAB 'C5'' 'C4'' single AAB 'C5'' 'H5'1' single AAB 'C5'' 'H5'2' single AAB 'C4'' 'O4'' single AAB 'C4'' 'C3'' single AAB 'C4'' 'H4'' single AAB 'O4'' 'C1'' single AAB 'C1'' 'O1'' single AAB 'C1'' 'C2'' single AAB 'C1'' 'H1'' single AAB 'O1'' 'HO1'' single AAB 'C2'' 'C3'' single AAB 'C2'' 'H2'1' single AAB 'C2'' 'H2'2' single AAB 'C3'' 'O3'' single AAB 'C3'' 'H3'' single AAB 'O3'' 'HO3'' single # data_comp_AAC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AAC C1 C . 0.000 AAC C2 C . 0.000 AAC C3 C . 0.000 AAC C4 C . 0.000 AAC N1 N . 0.000 AAC O1 O . 0.000 AAC O2 O . 0.000 AAC O3 O . 0.000 AAC HO1 H . 0.000 AAC HC21 H . 0.000 AAC HC22 H . 0.000 AAC HN1 H . 0.000 AAC HC41 H . 0.000 AAC HC42 H . 0.000 AAC HC43 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type AAC C1 C2 single AAC C1 O1 single AAC C1 O2 double AAC C2 N1 single AAC C2 HC21 single AAC C2 HC22 single AAC C3 C4 single AAC C3 N1 single AAC C3 O3 double AAC C4 HC41 single AAC C4 HC42 single AAC C4 HC43 single AAC N1 HN1 single AAC O1 HO1 single # data_comp_AAH # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AAH C1 C . 0.000 AAH C2 C . 0.000 AAH C3 C . 0.000 AAH C4 C . 0.000 AAH C5 C . 0.000 AAH C6 C . 0.000 AAH N7 N . 0.000 AAH O8 O . 0.000 AAH O9 O . 0.000 AAH C10 C . 0.000 AAH N11 N . 0.000 AAH C12 C . 0.000 AAH P13 P . 0.000 AAH O14 O . 0.000 AAH O15 O . 0.000 AAH O16 O . 0.000 AAH C17 C . 0.000 AAH C18 C . 0.000 AAH C19 C . 0.000 AAH C20 C . 0.000 AAH C21 C . 0.000 AAH O22 O . 0.000 AAH O23 O . 0.000 AAH H1 H . 0.000 AAH H2 H . 0.000 AAH H4 H . 0.000 AAH H5 H . 0.000 AAH H101 H . 0.000 AAH H102 H . 0.000 AAH H121 H . 0.000 AAH H122 H . 0.000 AAH HO5 H . 0.000 AAH HO6 H . 0.000 AAH H171 H . 0.000 AAH H172 H . 0.000 AAH H181 H . 0.000 AAH H182 H . 0.000 AAH H191 H . 0.000 AAH H192 H . 0.000 AAH H201 H . 0.000 AAH H202 H . 0.000 AAH HO2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type AAH C1 C2 double AAH C1 C6 single AAH C1 H1 single AAH C2 C3 single AAH C2 H2 single AAH C3 C4 double AAH C3 C10 single AAH C4 C5 single AAH C4 H4 single AAH C5 C6 double AAH C5 H5 single AAH C6 N7 single AAH N7 O8 double AAH N7 O9 double AAH C10 N11 single AAH C10 H101 single AAH C10 H102 single AAH N11 C12 single AAH N11 C17 single AAH C12 P13 single AAH C12 H121 single AAH C12 H122 single AAH P13 O14 double AAH P13 O15 single AAH P13 O16 single AAH O15 HO5 single AAH O16 HO6 single AAH C17 C18 single AAH C17 H171 single AAH C17 H172 single AAH C18 C19 single AAH C18 H181 single AAH C18 H182 single AAH C19 C20 single AAH C19 H191 single AAH C19 H192 single AAH C20 C21 single AAH C20 H201 single AAH C20 H202 single AAH C21 O22 single AAH C21 O23 double AAH O22 HO2 single # data_comp_AAN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AAN C1 C . 0.000 AAN C2 C . 0.000 AAN 'C1'' C . 0.000 AAN 'C2'' C . 0.000 AAN 'C3'' C . 0.000 AAN 'C4'' C . 0.000 AAN 'N4'' N . 0.000 AAN 'O3'' O . 0.000 AAN 'O4'' O . 0.000 AAN 'C5'' C . 0.000 AAN 'C6'' C . 0.000 AAN O1 O . 0.000 AAN O2 O . 0.000 AAN H21 H . 0.000 AAN H22 H . 0.000 AAN 'H2'' H . 0.000 AAN 'H3'' H . 0.000 AAN 'H5'' H . 0.000 AAN 'H6'' H . 0.000 AAN HO2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type AAN C1 C2 single AAN C1 O1 double AAN C1 O2 single AAN C2 'C1'' single AAN C2 H21 single AAN C2 H22 single AAN 'C1'' 'C2'' double AAN 'C1'' 'C6'' single AAN 'C2'' 'C3'' single AAN 'C2'' 'H2'' single AAN 'C3'' 'C4'' double AAN 'C3'' 'H3'' single AAN 'C4'' 'C5'' single AAN 'C4'' 'N4'' single AAN 'N4'' 'O3'' double AAN 'N4'' 'O4'' double AAN 'C5'' 'C6'' double AAN 'C5'' 'H5'' single AAN 'C6'' 'H6'' single AAN O2 HO2 single # data_comp_AAP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AAP C C . 0.000 AAP CA C . 0.000 AAP O O . 0.000 AAP N N . 0.000 AAP C1 C . 0.000 AAP C2 C . 0.000 AAP C3 C . 0.000 AAP C4 C . 0.000 AAP C5 C . 0.000 AAP C6 C . 0.000 AAP CL2 CL . 0.000 AAP CL6 CL . 0.000 AAP 'N'' N . 0.000 AAP 'C1'' C . 0.000 AAP 'C2'' C . 0.000 AAP 'C3'' C . 0.000 AAP 'C4'' C . 0.000 AAP 'C5'' C . 0.000 AAP 'C6'' C . 0.000 AAP 'C'' C . 0.000 AAP 'O'' O . 0.000 AAP 'CM'' C . 0.000 AAP CM5 C . 0.000 AAP HA H . 0.000 AAP HN1 H . 0.000 AAP HN2 H . 0.000 AAP H3 H . 0.000 AAP H4 H . 0.000 AAP H5 H . 0.000 AAP 'HN'' H . 0.000 AAP 'H3'' H . 0.000 AAP 'H4'' H . 0.000 AAP 'H6'' H . 0.000 AAP 'HM'1' H . 0.000 AAP 'HM'2' H . 0.000 AAP 'HM'3' H . 0.000 AAP HM51 H . 0.000 AAP HM52 H . 0.000 AAP HM53 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type AAP C CA single AAP C N single AAP C O double AAP CA C1 single AAP CA 'N'' single AAP CA HA single AAP N HN1 single AAP N HN2 single AAP C1 C2 double AAP C1 C6 single AAP C2 C3 single AAP C2 CL2 single AAP C3 C4 double AAP C3 H3 single AAP C4 C5 single AAP C4 H4 single AAP C5 C6 double AAP C5 H5 single AAP C6 CL6 single AAP 'N'' 'C1'' single AAP 'N'' 'HN'' single AAP 'C1'' 'C2'' double AAP 'C1'' 'C6'' single AAP 'C2'' 'C3'' single AAP 'C2'' 'C'' single AAP 'C3'' 'C4'' double AAP 'C3'' 'H3'' single AAP 'C4'' 'C5'' single AAP 'C4'' 'H4'' single AAP 'C5'' 'C6'' double AAP 'C5'' CM5 single AAP 'C6'' 'H6'' single AAP 'C'' 'O'' double AAP 'C'' 'CM'' single AAP 'CM'' 'HM'1' single AAP 'CM'' 'HM'2' single AAP 'CM'' 'HM'3' single AAP CM5 HM51 single AAP CM5 HM52 single AAP CM5 HM53 single # data_comp_AAR # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AAR N N . 0.000 AAR CA C . 0.000 AAR CB C . 0.000 AAR CG C . 0.000 AAR CD C . 0.000 AAR NE N . 0.000 AAR CZ C . 0.000 AAR NH1 N . 0.000 AAR NH2 N . 1.000 AAR C C . 0.000 AAR O O . 0.000 AAR NT N . 0.000 AAR HN1 H . 0.000 AAR HN2 H . 0.000 AAR HA H . 0.000 AAR HB1 H . 0.000 AAR HB2 H . 0.000 AAR HG1 H . 0.000 AAR HG2 H . 0.000 AAR HD1 H . 0.000 AAR HD2 H . 0.000 AAR HE H . 0.000 AAR HH11 H . 0.000 AAR HH12 H . 0.000 AAR HH21 H . 0.000 AAR HH22 H . 0.000 AAR HNT1 H . 0.000 AAR HNT2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type AAR N CA single AAR N HN1 single AAR N HN2 single AAR CA CB single AAR CA C single AAR CA HA single AAR CB CG single AAR CB HB1 single AAR CB HB2 single AAR CG CD single AAR CG HG1 single AAR CG HG2 single AAR CD NE single AAR CD HD1 single AAR CD HD2 single AAR NE CZ single AAR NE HE single AAR CZ NH1 single AAR CZ NH2 double AAR NH1 HH11 single AAR NH1 HH12 single AAR NH2 HH21 single AAR NH2 HH22 single AAR C O double AAR C NT single AAR NT HNT1 single AAR NT HNT2 single # data_comp_AAS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AAS C1 C . 0.000 AAS C2 C . 0.000 AAS C3 C . 0.000 AAS C4 C . 0.000 AAS C5 C . 0.000 AAS C6 C . 0.000 AAS C7 C . 0.000 AAS C8 C . 0.000 AAS HG HG . 0.000 AAS S1 S . 0.000 AAS O1 O . 0.000 AAS O2 O . 0.000 AAS O3 O . 0.000 AAS O4 O . 0.000 AAS N1 N . 0.000 AAS N2 N . 0.000 AAS H2 H . 0.000 AAS H5 H . 0.000 AAS H6 H . 0.000 AAS H81 H . 0.000 AAS H82 H . 0.000 AAS H83 H . 0.000 AAS HN11 H . 0.000 AAS HN12 H . 0.000 AAS HN21 H . 0.000 AAS HN22 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type AAS C1 C2 double AAS C1 C6 single AAS C1 S1 single AAS C2 C3 single AAS C2 H2 single AAS C3 C4 double AAS C3 HG single AAS C4 C5 single AAS C4 N2 single AAS C5 C6 double AAS C5 H5 single AAS C6 H6 single AAS C7 C8 single AAS C7 O3 single AAS C7 O4 double AAS C8 H81 single AAS C8 H82 single AAS C8 H83 single AAS HG O3 single AAS S1 O1 double AAS S1 O2 double AAS S1 N1 single AAS N1 HN11 single AAS N1 HN12 single AAS N2 HN21 single AAS N2 HN22 single # data_comp_ABC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ABC C1G C . 0.000 ABC C2G C . 0.000 ABC C3G C . 0.000 ABC C4G C . 0.000 ABC C5G C . 0.000 ABC C6G C . 0.000 ABC O5G O . 0.000 ABC O2G O . 0.000 ABC O3G O . 0.000 ABC O4G O . 0.000 ABC C1H C . 0.000 ABC C2H C . 0.000 ABC C3H C . 0.000 ABC C4H C . 0.000 ABC C5H C . 0.000 ABC C6H C . 0.000 ABC O5H O . 0.000 ABC O2H O . 0.000 ABC O3H O . 0.000 ABC O4H O . 0.000 ABC O6H O . 0.000 ABC C1I C . 0.000 ABC C2I C . 0.000 ABC C3I C . 0.000 ABC C4I C . 0.000 ABC C5I C . 0.000 ABC C6I C . 0.000 ABC C7I C . 0.000 ABC O2I O . 0.000 ABC O3I O . 0.000 ABC O4I O . 0.000 ABC O6I O . 0.000 ABC C1J C . 0.000 ABC C2J C . 0.000 ABC C3J C . 0.000 ABC C4J C . 0.000 ABC C5J C . 0.000 ABC C6J C . 0.000 ABC O5J O . 0.000 ABC O2J O . 0.000 ABC O3J O . 0.000 ABC N1J N . 0.000 ABC C1K C . 0.000 ABC C2K C . 0.000 ABC C3K C . 0.000 ABC C4K C . 0.000 ABC C5K C . 0.000 ABC C6K C . 0.000 ABC O5K O . 0.000 ABC O2K O . 0.000 ABC O3K O . 0.000 ABC O4K O . 0.000 ABC O6K O . 0.000 ABC C1L C . 0.000 ABC C2L C . 0.000 ABC C3L C . 0.000 ABC C4L C . 0.000 ABC C5L C . 0.000 ABC C6L C . 0.000 ABC O5L O . 0.000 ABC O2L O . 0.000 ABC O3L O . 0.000 ABC O4L O . 0.000 ABC O1L O . 0.000 ABC H1G H . 0.000 ABC H2G H . 0.000 ABC H3G H . 0.000 ABC H4G H . 0.000 ABC H5G H . 0.000 ABC H6G1 H . 0.000 ABC H6G2 H . 0.000 ABC H6G3 H . 0.000 ABC GHO2 H . 0.000 ABC GHO3 H . 0.000 ABC GHO4 H . 0.000 ABC H1H H . 0.000 ABC H2H H . 0.000 ABC H3H H . 0.000 ABC H4H H . 0.000 ABC H5H H . 0.000 ABC H6H1 H . 0.000 ABC H6H2 H . 0.000 ABC HHO2 H . 0.000 ABC HHO3 H . 0.000 ABC HHO6 H . 0.000 ABC H1I H . 0.000 ABC H2I H . 0.000 ABC H3I H . 0.000 ABC H4I H . 0.000 ABC H6I1 H . 0.000 ABC H6I2 H . 0.000 ABC H7I H . 0.000 ABC IHO2 H . 0.000 ABC IHO3 H . 0.000 ABC IHO6 H . 0.000 ABC H1J H . 0.000 ABC H2J H . 0.000 ABC H3J H . 0.000 ABC H4J H . 0.000 ABC H5J H . 0.000 ABC H6J1 H . 0.000 ABC H6J2 H . 0.000 ABC H6J3 H . 0.000 ABC JHO2 H . 0.000 ABC JHO3 H . 0.000 ABC HN1 H . 0.000 ABC H1K H . 0.000 ABC H2K H . 0.000 ABC H3K H . 0.000 ABC H4K H . 0.000 ABC H5K H . 0.000 ABC H6K1 H . 0.000 ABC H6K2 H . 0.000 ABC KHO2 H . 0.000 ABC KHO3 H . 0.000 ABC KHO6 H . 0.000 ABC H1L H . 0.000 ABC H2L H . 0.000 ABC H3L H . 0.000 ABC H4L H . 0.000 ABC H5L H . 0.000 ABC H6L1 H . 0.000 ABC H6L2 H . 0.000 ABC H6L3 H . 0.000 ABC LHO2 H . 0.000 ABC LHO3 H . 0.000 ABC LHO1 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ABC C1G C2G single ABC C1G O5G single ABC C1G O4H single ABC C1G H1G single ABC C2G C3G single ABC C2G O2G single ABC C2G H2G single ABC C3G C4G single ABC C3G O3G single ABC C3G H3G single ABC C4G C5G single ABC C4G O4G single ABC C4G H4G single ABC C5G C6G single ABC C5G O5G single ABC C5G H5G single ABC C6G H6G1 single ABC C6G H6G2 single ABC C6G H6G3 single ABC O2G GHO2 single ABC O3G GHO3 single ABC O4G GHO4 single ABC C1H C2H single ABC C1H O5H single ABC C1H O4I single ABC C1H H1H single ABC C2H C3H single ABC C2H O2H single ABC C2H H2H single ABC C3H C4H single ABC C3H O3H single ABC C3H H3H single ABC C4H C5H single ABC C4H O4H single ABC C4H H4H single ABC C5H C6H single ABC C5H O5H single ABC C5H H5H single ABC C6H O6H single ABC C6H H6H1 single ABC C6H H6H2 single ABC O2H HHO2 single ABC O3H HHO3 single ABC O6H HHO6 single ABC C1I C2I single ABC C1I C7I single ABC C1I N1J single ABC C1I H1I single ABC C2I C3I single ABC C2I O2I single ABC C2I H2I single ABC C3I C4I single ABC C3I O3I single ABC C3I H3I single ABC C4I C5I single ABC C4I O4I single ABC C4I H4I single ABC C5I C6I single ABC C5I C7I double ABC C6I O6I single ABC C6I H6I1 single ABC C6I H6I2 single ABC C7I H7I single ABC O2I IHO2 single ABC O3I IHO3 single ABC O6I IHO6 single ABC C1J C2J single ABC C1J O5J single ABC C1J O4K single ABC C1J H1J single ABC C2J C3J single ABC C2J O2J single ABC C2J H2J single ABC C3J C4J single ABC C3J O3J single ABC C3J H3J single ABC C4J C5J single ABC C4J N1J single ABC C4J H4J single ABC C5J C6J single ABC C5J O5J single ABC C5J H5J single ABC C6J H6J1 single ABC C6J H6J2 single ABC C6J H6J3 single ABC O2J JHO2 single ABC O3J JHO3 single ABC N1J HN1 single ABC C1K C2K single ABC C1K O5K single ABC C1K O4L single ABC C1K H1K single ABC C2K C3K single ABC C2K O2K single ABC C2K H2K single ABC C3K C4K single ABC C3K O3K single ABC C3K H3K single ABC C4K C5K single ABC C4K O4K single ABC C4K H4K single ABC C5K C6K single ABC C5K O5K single ABC C5K H5K single ABC C6K O6K single ABC C6K H6K1 single ABC C6K H6K2 single ABC O2K KHO2 single ABC O3K KHO3 single ABC O6K KHO6 single ABC C1L C2L single ABC C1L O5L single ABC C1L O1L single ABC C1L H1L single ABC C2L C3L single ABC C2L O2L single ABC C2L H2L single ABC C3L C4L single ABC C3L O3L single ABC C3L H3L single ABC C4L C5L single ABC C4L O4L single ABC C4L H4L single ABC C5L C6L single ABC C5L O5L single ABC C5L H5L single ABC C6L H6L1 single ABC C6L H6L2 single ABC C6L H6L3 single ABC O2L LHO2 single ABC O3L LHO3 single ABC O1L LHO1 single # data_comp_ABH # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ABH N N . 0.000 ABH CA C . 0.000 ABH C C . 0.000 ABH O O . 0.000 ABH OT O . 0.000 ABH CB C . 0.000 ABH CG C . 0.000 ABH CD C . 0.000 ABH CE C . 0.000 ABH B B . -1.000 ABH O2 O . 0.000 ABH O1 O . 0.000 ABH O3 O . 0.000 ABH HOT1 H . 0.000 ABH HCA H . 0.000 ABH HCB1 H . 0.000 ABH HCB2 H . 0.000 ABH HCG1 H . 0.000 ABH HCG2 H . 0.000 ABH HCD1 H . 0.000 ABH HCD2 H . 0.000 ABH HCE1 H . 0.000 ABH HCE2 H . 0.000 ABH HO1 H . 0.000 ABH HO2 H . 0.000 ABH HO3 H . 0.000 ABH HN1 H . 0.000 ABH HN2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ABH N CA single ABH N HN1 single ABH N HN2 single ABH CA C single ABH CA CB single ABH CA HCA single ABH C O double ABH C OT single ABH OT HOT1 single ABH CB CG single ABH CB HCB1 single ABH CB HCB2 single ABH CG CD single ABH CG HCG1 single ABH CG HCG2 single ABH CD CE single ABH CD HCD1 single ABH CD HCD2 single ABH CE B single ABH CE HCE1 single ABH CE HCE2 single ABH B O2 single ABH B O1 single ABH B O3 single ABH O2 HO2 single ABH O1 HO1 single ABH O3 HO3 single # data_comp_ABN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ABN N N . 0.000 ABN C C . 0.000 ABN C1 C . 0.000 ABN C2 C . 0.000 ABN C3 C . 0.000 ABN C4 C . 0.000 ABN C5 C . 0.000 ABN C6 C . 0.000 ABN HN1 H . 0.000 ABN HN2 H . 0.000 ABN H1 H . 0.000 ABN H2 H . 0.000 ABN H_2 H . 0.000 ABN H3 H . 0.000 ABN H4 H . 0.000 ABN H5 H . 0.000 ABN H6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ABN N C single ABN N HN1 single ABN N HN2 single ABN C C1 single ABN C H1 single ABN C H2 single ABN C1 C2 double ABN C1 C6 single ABN C2 C3 single ABN C2 H_2 single ABN C3 C4 double ABN C3 H3 single ABN C4 C5 single ABN C4 H4 single ABN C5 C6 double ABN C5 H5 single ABN C6 H6 single # data_comp_ABP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ABP PB P . 0.000 ABP O1B O . 0.000 ABP O2B O . 0.000 ABP O3B O . 0.000 ABP PA P . 0.000 ABP O1A O . 0.000 ABP O2A O . 0.000 ABP O3A O . 0.000 ABP O5* O . 0.000 ABP C5* C . 0.000 ABP C4* C . 0.000 ABP O4* O . 0.000 ABP C3* C . 0.000 ABP O3* O . 0.000 ABP C2* C . 0.000 ABP O2* O . 0.000 ABP C1* C . 0.000 ABP N9 N . 0.000 ABP C8 C . 0.000 ABP BR8 BR . 0.000 ABP N7 N . 0.000 ABP C5 C . 0.000 ABP C6 C . 0.000 ABP N6 N . 0.000 ABP N1 N . 0.000 ABP C2 C . 0.000 ABP N3 N . 0.000 ABP C4 C . 0.000 ABP HOA2 H . 0.000 ABP HOB2 H . 0.000 ABP HOB3 H . 0.000 ABP H5*1 H . 0.000 ABP H5*2 H . 0.000 ABP H4* H . 0.000 ABP H3* H . 0.000 ABP HO3* H . 0.000 ABP H2* H . 0.000 ABP HO2* H . 0.000 ABP H1* H . 0.000 ABP HN61 H . 0.000 ABP HN62 H . 0.000 ABP H2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ABP PB O1B double ABP PB O2B single ABP PB O3B single ABP PB O3A single ABP O2B HOB2 single ABP O3B HOB3 single ABP PA O1A double ABP PA O2A single ABP PA O3A single ABP PA O5* single ABP O2A HOA2 single ABP O5* C5* single ABP C5* C4* single ABP C5* H5*1 single ABP C5* H5*2 single ABP C4* O4* single ABP C4* C3* single ABP C4* H4* single ABP O4* C1* single ABP C3* O3* single ABP C3* C2* single ABP C3* H3* single ABP O3* HO3* single ABP C2* O2* single ABP C2* C1* single ABP C2* H2* single ABP O2* HO2* single ABP C1* N9 single ABP C1* H1* single ABP N9 C8 single ABP N9 C4 single ABP C8 N7 double ABP C8 BR8 single ABP N7 C5 single ABP C5 C6 single ABP C5 C4 double ABP C6 N6 single ABP C6 N1 double ABP N6 HN61 single ABP N6 HN62 single ABP N1 C2 single ABP C2 N3 double ABP C2 H2 single ABP N3 C4 single # data_comp_ABU # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ABU N N . 0.000 ABU CA C . 0.000 ABU CB C . 0.000 ABU CG C . 0.000 ABU CD C . 0.000 ABU OE1 O . 0.000 ABU OE2 O . 0.000 ABU H H . 0.000 ABU HN2 H . 0.000 ABU HA1 H . 0.000 ABU HA2 H . 0.000 ABU HB1 H . 0.000 ABU HB2 H . 0.000 ABU HG1 H . 0.000 ABU HG2 H . 0.000 ABU HE2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ABU N CA single ABU N H single ABU N HN2 single ABU CA CB single ABU CA HA1 single ABU CA HA2 single ABU CB CG single ABU CB HB1 single ABU CB HB2 single ABU CG CD single ABU CG HG1 single ABU CG HG2 single ABU CD OE1 double ABU CD OE2 single ABU OE2 HE2 single # data_comp_AC2 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AC2 C3* C . 0.000 AC2 O3* O . 0.000 AC2 C2* C . 0.000 AC2 O1* O . 0.000 AC2 C1* C . 0.000 AC2 N9 N . 0.000 AC2 C8 C . 0.000 AC2 N7 N . 0.000 AC2 C5 C . 0.000 AC2 C6 C . 0.000 AC2 O6 O . 0.000 AC2 N1 N . 0.000 AC2 C2 C . 0.000 AC2 N2 N . 0.000 AC2 N3 N . 0.000 AC2 C4 C . 0.000 AC2 H3*1 H . 0.000 AC2 H3*2 H . 0.000 AC2 HO*3 H . 0.000 AC2 H2*1 H . 0.000 AC2 H2*2 H . 0.000 AC2 H1*1 H . 0.000 AC2 H1*2 H . 0.000 AC2 H8 H . 0.000 AC2 HN1 H . 0.000 AC2 HN21 H . 0.000 AC2 HN22 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type AC2 C3* O3* single AC2 C3* C2* single AC2 C3* H3*1 single AC2 C3* H3*2 single AC2 O3* HO*3 single AC2 C2* O1* single AC2 C2* H2*1 single AC2 C2* H2*2 single AC2 O1* C1* single AC2 C1* N9 single AC2 C1* H1*1 single AC2 C1* H1*2 single AC2 N9 C4 single AC2 N9 C8 single AC2 C8 N7 double AC2 C8 H8 single AC2 N7 C5 single AC2 C5 C4 double AC2 C5 C6 single AC2 C6 N1 single AC2 C6 O6 double AC2 N1 C2 single AC2 N1 HN1 single AC2 C2 N3 double AC2 C2 N2 single AC2 N2 HN21 single AC2 N2 HN22 single AC2 N3 C4 single # data_comp_ACA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ACA C1 C . 0.000 ACA O1 O . 0.000 ACA O2 O . 0.000 ACA C2 C . 0.000 ACA C3 C . 0.000 ACA C4 C . 0.000 ACA C5 C . 0.000 ACA C6 C . 0.000 ACA N6 N . 0.000 ACA HO2 H . 0.000 ACA H21 H . 0.000 ACA H22 H . 0.000 ACA H31 H . 0.000 ACA H32 H . 0.000 ACA H41 H . 0.000 ACA H42 H . 0.000 ACA H51 H . 0.000 ACA H52 H . 0.000 ACA H61 H . 0.000 ACA H62 H . 0.000 ACA HN61 H . 0.000 ACA HN62 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ACA C1 C2 single ACA C1 O1 double ACA C1 O2 single ACA O2 HO2 single ACA C2 C3 single ACA C2 H21 single ACA C2 H22 single ACA C3 C4 single ACA C3 H31 single ACA C3 H32 single ACA C4 C5 single ACA C4 H41 single ACA C4 H42 single ACA C5 C6 single ACA C5 H51 single ACA C5 H52 single ACA C6 N6 single ACA C6 H61 single ACA C6 H62 single ACA N6 HN61 single ACA N6 HN62 single # data_comp_ACD # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ACD C1 C . 0.000 ACD C2 C . 0.000 ACD C3 C . 0.000 ACD C4 C . 0.000 ACD C5 C . 0.000 ACD C6 C . 0.000 ACD C7 C . 0.000 ACD C8 C . 0.000 ACD C9 C . 0.000 ACD C10 C . 0.000 ACD C11 C . 0.000 ACD C12 C . 0.000 ACD C13 C . 0.000 ACD C14 C . 0.000 ACD C15 C . 0.000 ACD C16 C . 0.000 ACD C17 C . 0.000 ACD C18 C . 0.000 ACD C19 C . 0.000 ACD C20 C . 0.000 ACD O1 O . 0.000 ACD O2 O . 0.000 ACD H21 H . 0.000 ACD H22 H . 0.000 ACD H31 H . 0.000 ACD H32 H . 0.000 ACD H41 H . 0.000 ACD H42 H . 0.000 ACD H5 H . 0.000 ACD H6 H . 0.000 ACD H71 H . 0.000 ACD H72 H . 0.000 ACD H8 H . 0.000 ACD H9 H . 0.000 ACD H101 H . 0.000 ACD H102 H . 0.000 ACD H11 H . 0.000 ACD H12 H . 0.000 ACD H131 H . 0.000 ACD H132 H . 0.000 ACD H14 H . 0.000 ACD H15 H . 0.000 ACD H161 H . 0.000 ACD H162 H . 0.000 ACD H171 H . 0.000 ACD H172 H . 0.000 ACD H181 H . 0.000 ACD H182 H . 0.000 ACD H191 H . 0.000 ACD H192 H . 0.000 ACD H201 H . 0.000 ACD H202 H . 0.000 ACD H203 H . 0.000 ACD HO2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ACD C1 C2 single ACD C1 O1 double ACD C1 O2 single ACD C2 C3 single ACD C2 H21 single ACD C2 H22 single ACD C3 C4 single ACD C3 H31 single ACD C3 H32 single ACD C4 C5 single ACD C4 H41 single ACD C4 H42 single ACD C5 C6 double ACD C5 H5 single ACD C6 C7 single ACD C6 H6 single ACD C7 C8 single ACD C7 H71 single ACD C7 H72 single ACD C8 C9 double ACD C8 H8 single ACD C9 C10 single ACD C9 H9 single ACD C10 C11 single ACD C10 H101 single ACD C10 H102 single ACD C11 C12 double ACD C11 H11 single ACD C12 C13 single ACD C12 H12 single ACD C13 C14 single ACD C13 H131 single ACD C13 H132 single ACD C14 C15 double ACD C14 H14 single ACD C15 C16 single ACD C15 H15 single ACD C16 C17 single ACD C16 H161 single ACD C16 H162 single ACD C17 C18 single ACD C17 H171 single ACD C17 H172 single ACD C18 C19 single ACD C18 H181 single ACD C18 H182 single ACD C19 C20 single ACD C19 H191 single ACD C19 H192 single ACD C20 H201 single ACD C20 H202 single ACD C20 H203 single ACD O2 HO2 single # data_comp_ACH # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ACH N1 N . 1.000 ACH C2 C . 0.000 ACH C3 C . 0.000 ACH O4 O . 0.000 ACH C5 C . 0.000 ACH O7 O . 0.000 ACH C6 C . 0.000 ACH C8 C . 0.000 ACH C9 C . 0.000 ACH C10 C . 0.000 ACH H21 H . 0.000 ACH H22 H . 0.000 ACH H31 H . 0.000 ACH H32 H . 0.000 ACH H61 H . 0.000 ACH H62 H . 0.000 ACH H63 H . 0.000 ACH H81 H . 0.000 ACH H82 H . 0.000 ACH H83 H . 0.000 ACH H91 H . 0.000 ACH H92 H . 0.000 ACH H93 H . 0.000 ACH H101 H . 0.000 ACH H102 H . 0.000 ACH H103 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ACH N1 C2 single ACH N1 C8 single ACH N1 C9 single ACH N1 C10 single ACH C2 C3 single ACH C2 H21 single ACH C2 H22 single ACH C3 O4 single ACH C3 H31 single ACH C3 H32 single ACH O4 C5 single ACH C5 C6 single ACH C5 O7 double ACH C6 H61 single ACH C6 H62 single ACH C6 H63 single ACH C8 H81 single ACH C8 H82 single ACH C8 H83 single ACH C9 H91 single ACH C9 H92 single ACH C9 H93 single ACH C10 H101 single ACH C10 H102 single ACH C10 H103 single # data_comp_ACI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ACI C1 C . 0.000 ACI C2 C . 0.000 ACI C3 C . 0.000 ACI C4 C . 0.000 ACI C5 C . 0.000 ACI C6 C . 0.000 ACI C7 C . 0.000 ACI N1 N . 0.000 ACI O2 O . 0.000 ACI O3 O . 0.000 ACI O4 O . 0.000 ACI O6 O . 0.000 ACI H1 H . 0.000 ACI H2 H . 0.000 ACI H3 H . 0.000 ACI H4 H . 0.000 ACI H61 H . 0.000 ACI H62 H . 0.000 ACI H7 H . 0.000 ACI HN11 H . 0.000 ACI HN12 H . 0.000 ACI HO2 H . 0.000 ACI HO3 H . 0.000 ACI HO4 H . 0.000 ACI HO6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ACI C1 C2 single ACI C1 C7 single ACI C1 N1 single ACI C1 H1 single ACI C2 C3 single ACI C2 O2 single ACI C2 H2 single ACI C3 C4 single ACI C3 O3 single ACI C3 H3 single ACI C4 C5 single ACI C4 O4 single ACI C4 H4 single ACI C5 C6 single ACI C5 C7 double ACI C6 O6 single ACI C6 H61 single ACI C6 H62 single ACI C7 H7 single ACI N1 HN11 single ACI N1 HN12 single ACI O2 HO2 single ACI O3 HO3 single ACI O4 HO4 single ACI O6 HO6 single # data_comp_ACM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ACM C1 C . 0.000 ACM O O . 0.000 ACM N N . 0.000 ACM C2 C . 0.000 ACM HN1 H . 0.000 ACM HN2 H . 0.000 ACM H21 H . 0.000 ACM H22 H . 0.000 ACM H23 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ACM C1 C2 single ACM C1 O double ACM C1 N single ACM N HN1 single ACM N HN2 single ACM C2 H21 single ACM C2 H22 single ACM C2 H23 single # data_comp_ACO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ACO AN1 N . 0.000 ACO AC2 C . 0.000 ACO AN3 N . 0.000 ACO AC4 C . 0.000 ACO AC5 C . 0.000 ACO AC6 C . 0.000 ACO AN6 N . 0.000 ACO AN7 N . 0.000 ACO AC8 C . 0.000 ACO AN9 N . 0.000 ACO AC1* C . 0.000 ACO AC2* C . 0.000 ACO AO2* O . 0.000 ACO AC3* C . 0.000 ACO AO3* O . 0.000 ACO AP3* P . 0.000 ACO AO7 O . 0.000 ACO AO8 O . 0.000 ACO AO9 O . 0.000 ACO AC4* C . 0.000 ACO AO4* O . 0.000 ACO AC5* C . 0.000 ACO AO5* O . 0.000 ACO AP1 P . 0.000 ACO AO1 O . 0.000 ACO AO2 O . 0.000 ACO AO3 O . 0.000 ACO AP2 P . 0.000 ACO AO4 O . 0.000 ACO AO5 O . 0.000 ACO AO6 O . 0.000 ACO PC11 C . 0.000 ACO PC12 C . 0.000 ACO PC13 C . 0.000 ACO PC14 C . 0.000 ACO PC10 C . 0.000 ACO PO10 O . 0.000 ACO PC9 C . 0.000 ACO PO9 O . 0.000 ACO PN8 N . 0.000 ACO PC7 C . 0.000 ACO PC6 C . 0.000 ACO PC5 C . 0.000 ACO PO5 O . 0.000 ACO PN4 N . 0.000 ACO PC3 C . 0.000 ACO PC2 C . 0.000 ACO PS1 S . 0.000 ACO C C . 0.000 ACO O O . 0.000 ACO CH3 C . 0.000 ACO AH2 H . 0.000 ACO AH61 H . 0.000 ACO AH62 H . 0.000 ACO AH8 H . 0.000 ACO AH1* H . 0.000 ACO AH2* H . 0.000 ACO AHO2 H . 0.000 ACO AH3* H . 0.000 ACO HOA8 H . 0.000 ACO HOA9 H . 0.000 ACO AH4* H . 0.000 ACO AH51 H . 0.000 ACO AH52 H . 0.000 ACO HOA2 H . 0.000 ACO HOA5 H . 0.000 ACO H121 H . 0.000 ACO H122 H . 0.000 ACO H131 H . 0.000 ACO H132 H . 0.000 ACO H133 H . 0.000 ACO H141 H . 0.000 ACO H142 H . 0.000 ACO H143 H . 0.000 ACO H10 H . 0.000 ACO HO1 H . 0.000 ACO HN8 H . 0.000 ACO H71 H . 0.000 ACO H72 H . 0.000 ACO H61 H . 0.000 ACO H62 H . 0.000 ACO HN4 H . 0.000 ACO H31 H . 0.000 ACO H32 H . 0.000 ACO H21 H . 0.000 ACO H22 H . 0.000 ACO HH31 H . 0.000 ACO HH32 H . 0.000 ACO HH33 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ACO AN1 AC2 single ACO AN1 AC6 double ACO AC2 AN3 double ACO AC2 AH2 single ACO AN3 AC4 single ACO AC4 AC5 double ACO AC4 AN9 single ACO AC5 AC6 single ACO AC5 AN7 single ACO AC6 AN6 single ACO AN6 AH61 single ACO AN6 AH62 single ACO AN7 AC8 double ACO AC8 AN9 single ACO AC8 AH8 single ACO AN9 AC1* single ACO AC1* AC2* single ACO AC1* AO4* single ACO AC1* AH1* single ACO AC2* AC3* single ACO AC2* AO2* single ACO AC2* AH2* single ACO AO2* AHO2 single ACO AC3* AC4* single ACO AC3* AO3* single ACO AC3* AH3* single ACO AO3* AP3* single ACO AP3* AO7 double ACO AP3* AO8 single ACO AP3* AO9 single ACO AO8 HOA8 single ACO AO9 HOA9 single ACO AC4* AC5* single ACO AC4* AO4* single ACO AC4* AH4* single ACO AC5* AO5* single ACO AC5* AH51 single ACO AC5* AH52 single ACO AO5* AP1 single ACO AP1 AO1 double ACO AP1 AO2 single ACO AP1 AO3 single ACO AO2 HOA2 single ACO AO3 AP2 single ACO AP2 AO4 double ACO AP2 AO5 single ACO AP2 AO6 single ACO AO5 HOA5 single ACO AO6 PC12 single ACO PC11 PC10 single ACO PC11 PC12 single ACO PC11 PC13 single ACO PC11 PC14 single ACO PC12 H121 single ACO PC12 H122 single ACO PC13 H131 single ACO PC13 H132 single ACO PC13 H133 single ACO PC14 H141 single ACO PC14 H142 single ACO PC14 H143 single ACO PC10 PC9 single ACO PC10 PO10 single ACO PC10 H10 single ACO PO10 HO1 single ACO PC9 PO9 double ACO PC9 PN8 single ACO PN8 PC7 single ACO PN8 HN8 single ACO PC7 PC6 single ACO PC7 H71 single ACO PC7 H72 single ACO PC6 PC5 single ACO PC6 H61 single ACO PC6 H62 single ACO PC5 PN4 single ACO PC5 PO5 double ACO PN4 PC3 single ACO PN4 HN4 single ACO PC3 PC2 single ACO PC3 H31 single ACO PC3 H32 single ACO PC2 PS1 single ACO PC2 H21 single ACO PC2 H22 single ACO PS1 C single ACO C CH3 single ACO C O double ACO CH3 HH31 single ACO CH3 HH32 single ACO CH3 HH33 single # data_comp_ACP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ACP PG P . 0.000 ACP O1G O . 0.000 ACP O2G O . 0.000 ACP O3G O . 0.000 ACP PB P . 0.000 ACP O1B O . 0.000 ACP O2B O . 0.000 ACP C3B C . 0.000 ACP PA P . 0.000 ACP O1A O . 0.000 ACP O2A O . 0.000 ACP O3A O . 0.000 ACP O5* O . 0.000 ACP C5* C . 0.000 ACP C4* C . 0.000 ACP O4* O . 0.000 ACP C3* C . 0.000 ACP O3* O . 0.000 ACP C2* C . 0.000 ACP O2* O . 0.000 ACP C1* C . 0.000 ACP N9 N . 0.000 ACP C8 C . 0.000 ACP N7 N . 0.000 ACP C5 C . 0.000 ACP C6 C . 0.000 ACP N6 N . 0.000 ACP N1 N . 0.000 ACP C2 C . 0.000 ACP N3 N . 0.000 ACP C4 C . 0.000 ACP HOG2 H . 0.000 ACP HOG3 H . 0.000 ACP HOB2 H . 0.000 ACP H3B1 H . 0.000 ACP H3B2 H . 0.000 ACP HOA2 H . 0.000 ACP H5*1 H . 0.000 ACP H5*2 H . 0.000 ACP H4* H . 0.000 ACP H3* H . 0.000 ACP HO3* H . 0.000 ACP H2* H . 0.000 ACP HO2* H . 0.000 ACP H1* H . 0.000 ACP H8 H . 0.000 ACP H2 H . 0.000 ACP HN61 H . 0.000 ACP HN62 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ACP PG C3B single ACP PG O1G double ACP PG O2G single ACP PG O3G single ACP O2G HOG2 single ACP O3G HOG3 single ACP PB O1B double ACP PB O2B single ACP PB C3B single ACP PB O3A single ACP O2B HOB2 single ACP C3B H3B1 single ACP C3B H3B2 single ACP PA O1A double ACP PA O2A single ACP PA O3A single ACP PA O5* single ACP O2A HOA2 single ACP O5* C5* single ACP C5* C4* single ACP C5* H5*1 single ACP C5* H5*2 single ACP C4* O4* single ACP C4* C3* single ACP C4* H4* single ACP O4* C1* single ACP C3* O3* single ACP C3* C2* single ACP C3* H3* single ACP O3* HO3* single ACP C2* O2* single ACP C2* C1* single ACP C2* H2* single ACP O2* HO2* single ACP C1* N9 single ACP C1* H1* single ACP N9 C8 single ACP N9 C4 single ACP C8 N7 double ACP C8 H8 single ACP N7 C5 single ACP C5 C6 single ACP C5 C4 double ACP C6 N6 single ACP C6 N1 double ACP N6 HN61 single ACP N6 HN62 single ACP N1 C2 single ACP C2 N3 double ACP C2 H2 single ACP N3 C4 single # data_comp_ACR # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ACR C1A C . 0.000 ACR C2A C . 0.000 ACR C3A C . 0.000 ACR C4A C . 0.000 ACR C5A C . 0.000 ACR C6A C . 0.000 ACR C7A C . 0.000 ACR O2A O . 0.000 ACR O3A O . 0.000 ACR O4A O . 0.000 ACR O6A O . 0.000 ACR C1B C . 0.000 ACR C2B C . 0.000 ACR C3B C . 0.000 ACR C4B C . 0.000 ACR C5B C . 0.000 ACR C6B C . 0.000 ACR N4B N . 0.000 ACR O2B O . 0.000 ACR O3B O . 0.000 ACR O5B O . 0.000 ACR C1C C . 0.000 ACR C2C C . 0.000 ACR C3C C . 0.000 ACR C4C C . 0.000 ACR C5C C . 0.000 ACR C6C C . 0.000 ACR O2C O . 0.000 ACR O3C O . 0.000 ACR O4C O . 0.000 ACR O5C O . 0.000 ACR O6C O . 0.000 ACR C1D C . 0.000 ACR C2D C . 0.000 ACR C3D C . 0.000 ACR C4D C . 0.000 ACR C5D C . 0.000 ACR C6D C . 0.000 ACR O1D O . 0.000 ACR O2D O . 0.000 ACR O3D O . 0.000 ACR O4D O . 0.000 ACR O5D O . 0.000 ACR O6D O . 0.000 ACR H1A H . 0.000 ACR H2A H . 0.000 ACR H3A H . 0.000 ACR H4A H . 0.000 ACR H6A1 H . 0.000 ACR H6A2 H . 0.000 ACR H7A H . 0.000 ACR HOA2 H . 0.000 ACR HOA3 H . 0.000 ACR HOA4 H . 0.000 ACR HOA6 H . 0.000 ACR H1B H . 0.000 ACR H2B H . 0.000 ACR H3B H . 0.000 ACR H4B H . 0.000 ACR H5B H . 0.000 ACR H6B1 H . 0.000 ACR H6B2 H . 0.000 ACR H6B3 H . 0.000 ACR HN4 H . 0.000 ACR HOB2 H . 0.000 ACR HOB3 H . 0.000 ACR H1C H . 0.000 ACR H2C H . 0.000 ACR H3C H . 0.000 ACR H4C H . 0.000 ACR H5C H . 0.000 ACR H6C1 H . 0.000 ACR H6C2 H . 0.000 ACR HOC2 H . 0.000 ACR HOC3 H . 0.000 ACR HOC6 H . 0.000 ACR H1D H . 0.000 ACR H2D H . 0.000 ACR H3D H . 0.000 ACR H4D H . 0.000 ACR H5D H . 0.000 ACR H6D1 H . 0.000 ACR H6D2 H . 0.000 ACR HOD1 H . 0.000 ACR HOD2 H . 0.000 ACR HOD3 H . 0.000 ACR HOD6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ACR C1A C2A single ACR C1A C7A single ACR C1A N4B single ACR C1A H1A single ACR C2A C3A single ACR C2A O2A single ACR C2A H2A single ACR C3A C4A single ACR C3A O3A single ACR C3A H3A single ACR C4A C5A single ACR C4A O4A single ACR C4A H4A single ACR C5A C6A single ACR C5A C7A double ACR C6A O6A single ACR C6A H6A1 single ACR C6A H6A2 single ACR C7A H7A single ACR O2A HOA2 single ACR O3A HOA3 single ACR O4A HOA4 single ACR O6A HOA6 single ACR C1B C2B single ACR C1B O5B single ACR C1B O4C single ACR C1B H1B single ACR C2B C3B single ACR C2B O2B single ACR C2B H2B single ACR C3B C4B single ACR C3B O3B single ACR C3B H3B single ACR C4B C5B single ACR C4B N4B single ACR C4B H4B single ACR C5B C6B single ACR C5B O5B single ACR C5B H5B single ACR C6B H6B1 single ACR C6B H6B2 single ACR C6B H6B3 single ACR N4B HN4 single ACR O2B HOB2 single ACR O3B HOB3 single ACR C1C C2C single ACR C1C O5C single ACR C1C O4D single ACR C1C H1C single ACR C2C C3C single ACR C2C O2C single ACR C2C H2C single ACR C3C C4C single ACR C3C O3C single ACR C3C H3C single ACR C4C C5C single ACR C4C O4C single ACR C4C H4C single ACR C5C C6C single ACR C5C O5C single ACR C5C H5C single ACR C6C O6C single ACR C6C H6C1 single ACR C6C H6C2 single ACR O2C HOC2 single ACR O3C HOC3 single ACR O6C HOC6 single ACR C1D C2D single ACR C1D O5D single ACR C1D O1D single ACR C1D H1D single ACR C2D C3D single ACR C2D O2D single ACR C2D H2D single ACR C3D C4D single ACR C3D O3D single ACR C3D H3D single ACR C4D C5D single ACR C4D O4D single ACR C4D H4D single ACR C5D C6D single ACR C5D O5D single ACR C5D H5D single ACR C6D O6D single ACR C6D H6D1 single ACR C6D H6D2 single ACR O1D HOD1 single ACR O2D HOD2 single ACR O3D HOD3 single ACR O6D HOD6 single # data_comp_ACV # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ACV C1 C . 0.000 ACV C2 C . 0.000 ACV C3 C . 0.000 ACV C4 C . 0.000 ACV C7 C . 0.000 ACV C10 C . 0.000 ACV N11 N . 0.000 ACV C12 C . 0.000 ACV C13 C . 0.000 ACV N14 N . 0.000 ACV O15 O . 0.000 ACV C16 C . 0.000 ACV S17 S . 0.000 ACV O18 O . 0.000 ACV O19 O . 0.000 ACV O20 O . 0.000 ACV N29 N . 0.000 ACV C30 C . 0.000 ACV C31 C . 0.000 ACV C32 C . 0.000 ACV C33 C . 0.000 ACV C37 C . 0.000 ACV O42 O . 0.000 ACV O43 O . 0.000 ACV H2 H . 0.000 ACV H31 H . 0.000 ACV H32 H . 0.000 ACV H41 H . 0.000 ACV H42 H . 0.000 ACV H71 H . 0.000 ACV H72 H . 0.000 ACV HNB H . 0.000 ACV H12 H . 0.000 ACV HNE1 H . 0.000 ACV HNE2 H . 0.000 ACV H161 H . 0.000 ACV H162 H . 0.000 ACV HOJ H . 0.000 ACV HNT H . 0.000 ACV H30 H . 0.000 ACV H_32 H . 0.000 ACV H331 H . 0.000 ACV H332 H . 0.000 ACV H333 H . 0.000 ACV H371 H . 0.000 ACV H372 H . 0.000 ACV H373 H . 0.000 ACV HO H . 0.000 ACV HS7 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ACV C1 C2 single ACV C1 O19 single ACV C1 O20 double ACV C2 C3 single ACV C2 N14 single ACV C2 H2 single ACV C3 C4 single ACV C3 H31 single ACV C3 H32 single ACV C4 C7 single ACV C4 H41 single ACV C4 H42 single ACV C7 C10 single ACV C7 H71 single ACV C7 H72 single ACV C10 N11 single ACV C10 O15 double ACV N11 C12 single ACV N11 HNB single ACV C12 C13 single ACV C12 C16 single ACV C12 H12 single ACV C13 O18 double ACV C13 N29 single ACV N14 HNE1 single ACV N14 HNE2 single ACV C16 S17 single ACV C16 H161 single ACV C16 H162 single ACV S17 HS7 single ACV O19 HOJ single ACV N29 C30 single ACV N29 HNT single ACV C30 C31 single ACV C30 C32 single ACV C30 H30 single ACV C31 O42 double ACV C31 O43 single ACV C32 C33 single ACV C32 C37 single ACV C32 H_32 single ACV C33 H331 single ACV C33 H332 single ACV C33 H333 single ACV C37 H371 single ACV C37 H372 single ACV C37 H373 single ACV O43 HO single # data_comp_ACX # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ACX C1A C . 0.000 ACX C2A C . 0.000 ACX C3A C . 0.000 ACX C4A C . 0.000 ACX C5A C . 0.000 ACX C6A C . 0.000 ACX O1A O . 0.000 ACX O2A O . 0.000 ACX O3A O . 0.000 ACX O5A O . 0.000 ACX O6A O . 0.000 ACX C1B C . 0.000 ACX C2B C . 0.000 ACX C3B C . 0.000 ACX C4B C . 0.000 ACX C5B C . 0.000 ACX C6B C . 0.000 ACX O1B O . 0.000 ACX O2B O . 0.000 ACX O3B O . 0.000 ACX O5B O . 0.000 ACX O6B O . 0.000 ACX C1C C . 0.000 ACX C2C C . 0.000 ACX C3C C . 0.000 ACX C4C C . 0.000 ACX C5C C . 0.000 ACX C6C C . 0.000 ACX O1C O . 0.000 ACX O2C O . 0.000 ACX O3C O . 0.000 ACX O5C O . 0.000 ACX O6C O . 0.000 ACX C1D C . 0.000 ACX C2D C . 0.000 ACX C3D C . 0.000 ACX C4D C . 0.000 ACX C5D C . 0.000 ACX C6D C . 0.000 ACX O1D O . 0.000 ACX O2D O . 0.000 ACX O3D O . 0.000 ACX O5D O . 0.000 ACX O6D O . 0.000 ACX C1E C . 0.000 ACX C2E C . 0.000 ACX C3E C . 0.000 ACX C4E C . 0.000 ACX C5E C . 0.000 ACX C6E C . 0.000 ACX O1E O . 0.000 ACX O2E O . 0.000 ACX O3E O . 0.000 ACX O5E O . 0.000 ACX O6E O . 0.000 ACX C1F C . 0.000 ACX C2F C . 0.000 ACX C3F C . 0.000 ACX C4F C . 0.000 ACX C5F C . 0.000 ACX C6F C . 0.000 ACX O1F O . 0.000 ACX O2F O . 0.000 ACX O3F O . 0.000 ACX O5F O . 0.000 ACX O6F O . 0.000 ACX H1A H . 0.000 ACX H2A H . 0.000 ACX H3A H . 0.000 ACX H4A H . 0.000 ACX H5A H . 0.000 ACX H6A1 H . 0.000 ACX H6A2 H . 0.000 ACX AHO2 H . 0.000 ACX AHO3 H . 0.000 ACX AHO6 H . 0.000 ACX H1B H . 0.000 ACX H2B H . 0.000 ACX H3B H . 0.000 ACX H4B H . 0.000 ACX H5B H . 0.000 ACX H6B1 H . 0.000 ACX H6B2 H . 0.000 ACX BHO2 H . 0.000 ACX BHO3 H . 0.000 ACX BHO6 H . 0.000 ACX H1C H . 0.000 ACX H2C H . 0.000 ACX H3C H . 0.000 ACX H4C H . 0.000 ACX H5C H . 0.000 ACX H6C1 H . 0.000 ACX H6C2 H . 0.000 ACX CHO2 H . 0.000 ACX CHO3 H . 0.000 ACX CHO6 H . 0.000 ACX H1D H . 0.000 ACX H2D H . 0.000 ACX H3D H . 0.000 ACX H4D H . 0.000 ACX H5D H . 0.000 ACX H6D1 H . 0.000 ACX H6D2 H . 0.000 ACX DHO2 H . 0.000 ACX DHO3 H . 0.000 ACX DHO6 H . 0.000 ACX H1E H . 0.000 ACX H2E H . 0.000 ACX H3E H . 0.000 ACX H4E H . 0.000 ACX H5E H . 0.000 ACX H6E1 H . 0.000 ACX H6E2 H . 0.000 ACX EHO2 H . 0.000 ACX EHO3 H . 0.000 ACX EHO6 H . 0.000 ACX H1F H . 0.000 ACX H2F H . 0.000 ACX H3F H . 0.000 ACX H4F H . 0.000 ACX H5F H . 0.000 ACX H6F1 H . 0.000 ACX H6F2 H . 0.000 ACX FHO2 H . 0.000 ACX FHO3 H . 0.000 ACX FHO6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ACX C1A C2A single ACX C1A O1A single ACX C1A O5A single ACX C1A H1A single ACX C2A C3A single ACX C2A O2A single ACX C2A H2A single ACX C3A C4A single ACX C3A O3A single ACX C3A H3A single ACX C4A C5A single ACX C4A O1F single ACX C4A H4A single ACX C5A C6A single ACX C5A O5A single ACX C5A H5A single ACX C6A O6A single ACX C6A H6A1 single ACX C6A H6A2 single ACX O1A C4B single ACX O2A AHO2 single ACX O3A AHO3 single ACX O6A AHO6 single ACX C1B C2B single ACX C1B O1B single ACX C1B O5B single ACX C1B H1B single ACX C2B C3B single ACX C2B O2B single ACX C2B H2B single ACX C3B C4B single ACX C3B O3B single ACX C3B H3B single ACX C4B C5B single ACX C4B H4B single ACX C5B C6B single ACX C5B O5B single ACX C5B H5B single ACX C6B O6B single ACX C6B H6B1 single ACX C6B H6B2 single ACX O1B C4C single ACX O2B BHO2 single ACX O3B BHO3 single ACX O6B BHO6 single ACX C1C C2C single ACX C1C O1C single ACX C1C O5C single ACX C1C H1C single ACX C2C C3C single ACX C2C O2C single ACX C2C H2C single ACX C3C C4C single ACX C3C O3C single ACX C3C H3C single ACX C4C C5C single ACX C4C H4C single ACX C5C C6C single ACX C5C O5C single ACX C5C H5C single ACX C6C O6C single ACX C6C H6C1 single ACX C6C H6C2 single ACX O1C C4D single ACX O2C CHO2 single ACX O3C CHO3 single ACX O6C CHO6 single ACX C1D C2D single ACX C1D O1D single ACX C1D O5D single ACX C1D H1D single ACX C2D C3D single ACX C2D O2D single ACX C2D H2D single ACX C3D C4D single ACX C3D O3D single ACX C3D H3D single ACX C4D C5D single ACX C4D H4D single ACX C5D C6D single ACX C5D O5D single ACX C5D H5D single ACX C6D O6D single ACX C6D H6D1 single ACX C6D H6D2 single ACX O1D C4E single ACX O2D DHO2 single ACX O3D DHO3 single ACX O6D DHO6 single ACX C1E C2E single ACX C1E O1E single ACX C1E O5E single ACX C1E H1E single ACX C2E C3E single ACX C2E O2E single ACX C2E H2E single ACX C3E C4E single ACX C3E O3E single ACX C3E H3E single ACX C4E C5E single ACX C4E H4E single ACX C5E C6E single ACX C5E O5E single ACX C5E H5E single ACX C6E O6E single ACX C6E H6E1 single ACX C6E H6E2 single ACX O1E C4F single ACX O2E EHO2 single ACX O3E EHO3 single ACX O6E EHO6 single ACX C1F C2F single ACX C1F O1F single ACX C1F O5F single ACX C1F H1F single ACX C2F C3F single ACX C2F O2F single ACX C2F H2F single ACX C3F C4F single ACX C3F O3F single ACX C3F H3F single ACX C4F C5F single ACX C4F H4F single ACX C5F C6F single ACX C5F O5F single ACX C5F H5F single ACX C6F O6F single ACX C6F H6F1 single ACX C6F H6F2 single ACX O2F FHO2 single ACX O3F FHO3 single ACX O6F FHO6 single # data_comp_ADC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ADC 'C5'' C . 0.000 ADC 'C4'' C . 0.000 ADC 'C3'' C . 0.000 ADC 'O3'' O . 0.000 ADC 'C2'' C . 0.000 ADC 'O2'' O . 0.000 ADC 'C1'' C . 0.000 ADC N9 N . 0.000 ADC C8 C . 0.000 ADC N7 N . 0.000 ADC C5 C . 0.000 ADC C6 C . 0.000 ADC N6 N . 0.000 ADC N1 N . 0.000 ADC C2 C . 0.000 ADC N3 N . 0.000 ADC C4 C . 0.000 ADC 'H5'' H . 0.000 ADC 'H4'' H . 0.000 ADC 'H3'' H . 0.000 ADC HO3 H . 0.000 ADC 'H2'' H . 0.000 ADC HO2 H . 0.000 ADC 'H1'' H . 0.000 ADC H8 H . 0.000 ADC HN61 H . 0.000 ADC HN62 H . 0.000 ADC H2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ADC 'C5'' 'C4'' double ADC 'C5'' 'C1'' single ADC 'C5'' 'H5'' single ADC 'C4'' 'C3'' single ADC 'C4'' 'H4'' single ADC 'C3'' 'O3'' single ADC 'C3'' 'C2'' single ADC 'C3'' 'H3'' single ADC 'O3'' HO3 single ADC 'C2'' 'O2'' single ADC 'C2'' 'C1'' single ADC 'C2'' 'H2'' single ADC 'O2'' HO2 single ADC 'C1'' N9 single ADC 'C1'' 'H1'' single ADC N9 C8 single ADC N9 C4 single ADC C8 N7 double ADC C8 H8 single ADC N7 C5 single ADC C5 C6 single ADC C5 C4 double ADC C6 N6 single ADC C6 N1 double ADC N6 HN61 single ADC N6 HN62 single ADC N1 C2 single ADC C2 N3 double ADC C2 H2 single ADC N3 C4 single # data_comp_ADE # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ADE N9 N . 0.000 ADE C8 C . 0.000 ADE N7 N . 0.000 ADE C5 C . 0.000 ADE C6 C . 0.000 ADE N6 N . 0.000 ADE N1 N . 0.000 ADE C2 C . 0.000 ADE N3 N . 0.000 ADE C4 C . 0.000 ADE HN9 H . 0.000 ADE H8 H . 0.000 ADE HN61 H . 0.000 ADE HN62 H . 0.000 ADE H2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ADE N9 C8 single ADE N9 C4 single ADE N9 HN9 single ADE C8 N7 double ADE C8 H8 single ADE N7 C5 single ADE C5 C6 single ADE C5 C4 double ADE C6 N1 double ADE C6 N6 single ADE N6 HN61 single ADE N6 HN62 single ADE N1 C2 single ADE C2 N3 double ADE C2 H2 single ADE N3 C4 single # data_comp_ADG # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ADG C5 C . 0.000 ADG O O . 0.000 ADG C1 C . 0.000 ADG O1 O . 0.000 ADG C2 C . 0.000 ADG O2 O . 0.000 ADG C3 C . 0.000 ADG N3 N . 1.000 ADG C4 C . 0.000 ADG O4 O . 0.000 ADG C6 C . 0.000 ADG O6 O . 0.000 ADG H5 H . 0.000 ADG H1 H . 0.000 ADG HO1 H . 0.000 ADG H2 H . 0.000 ADG HO2 H . 0.000 ADG H3 H . 0.000 ADG H31 H . 0.000 ADG H32 H . 0.000 ADG H33 H . 0.000 ADG H4 H . 0.000 ADG HO4 H . 0.000 ADG H61 H . 0.000 ADG H62 H . 0.000 ADG H6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ADG C5 O single ADG C5 C4 single ADG C5 C6 single ADG C5 H5 single ADG O C1 single ADG C1 O1 single ADG C1 C2 single ADG C1 H1 single ADG O1 HO1 single ADG C2 O2 single ADG C2 C3 single ADG C2 H2 single ADG O2 HO2 single ADG C3 N3 single ADG C3 C4 single ADG C3 H3 single ADG N3 H31 single ADG N3 H32 single ADG N3 H33 single ADG C4 O4 single ADG C4 H4 single ADG O4 HO4 single ADG C6 O6 single ADG C6 H61 single ADG C6 H62 single ADG O6 H6 single # data_comp_ADM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ADM C1 C . 0.000 ADM C2 C . 0.000 ADM C3 C . 0.000 ADM C4 C . 0.000 ADM C5 C . 0.000 ADM C6 C . 0.000 ADM C7 C . 0.000 ADM C8 C . 0.000 ADM C9 C . 0.000 ADM C10 C . 0.000 ADM H1 H . 0.000 ADM H21 H . 0.000 ADM H22 H . 0.000 ADM H3 H . 0.000 ADM H41 H . 0.000 ADM H42 H . 0.000 ADM H5 H . 0.000 ADM H61 H . 0.000 ADM H62 H . 0.000 ADM H7 H . 0.000 ADM H81 H . 0.000 ADM H82 H . 0.000 ADM H91 H . 0.000 ADM H92 H . 0.000 ADM H101 H . 0.000 ADM H102 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ADM C1 C2 single ADM C1 C8 single ADM C1 C9 single ADM C1 H1 single ADM C2 C3 single ADM C2 H21 single ADM C2 H22 single ADM C3 C4 single ADM C3 C10 single ADM C3 H3 single ADM C4 C5 single ADM C4 H41 single ADM C4 H42 single ADM C5 C6 single ADM C5 C9 single ADM C5 H5 single ADM C6 C7 single ADM C6 H61 single ADM C6 H62 single ADM C7 C8 single ADM C7 C10 single ADM C7 H7 single ADM C8 H81 single ADM C8 H82 single ADM C9 H91 single ADM C9 H92 single ADM C10 H101 single ADM C10 H102 single # data_comp_ADN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ADN O5* O . 0.000 ADN C5* C . 0.000 ADN C4* C . 0.000 ADN O4* O . 0.000 ADN C3* C . 0.000 ADN O3* O . 0.000 ADN C2* C . 0.000 ADN O2* O . 0.000 ADN C1* C . 0.000 ADN N9 N . 0.000 ADN C8 C . 0.000 ADN N7 N . 0.000 ADN C5 C . 0.000 ADN C6 C . 0.000 ADN N6 N . 0.000 ADN N1 N . 0.000 ADN C2 C . 0.000 ADN N3 N . 0.000 ADN C4 C . 0.000 ADN HO5* H . 0.000 ADN H5*1 H . 0.000 ADN H5*2 H . 0.000 ADN H4* H . 0.000 ADN H3* H . 0.000 ADN HO3* H . 0.000 ADN H2* H . 0.000 ADN HO2* H . 0.000 ADN H1* H . 0.000 ADN H8 H . 0.000 ADN H2 H . 0.000 ADN HN61 H . 0.000 ADN HN62 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ADN O5* C5* single ADN O5* HO5* single ADN C5* C4* single ADN C5* H5*1 single ADN C5* H5*2 single ADN C4* O4* single ADN C4* C3* single ADN C4* H4* single ADN O4* C1* single ADN C3* O3* single ADN C3* C2* single ADN C3* H3* single ADN O3* HO3* single ADN C2* O2* single ADN C2* C1* single ADN C2* H2* single ADN O2* HO2* single ADN C1* N9 single ADN C1* H1* single ADN N9 C8 single ADN N9 C4 single ADN C8 N7 double ADN C8 H8 single ADN N7 C5 single ADN C5 C6 single ADN C5 C4 double ADN C6 N6 single ADN C6 N1 double ADN N6 HN61 single ADN N6 HN62 single ADN N1 C2 single ADN C2 N3 double ADN C2 H2 single ADN N3 C4 single # data_comp_ADR # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ADR C C . 0.000 ADR O O . 0.000 ADR C1 C . 0.000 ADR C2 C . 0.000 ADR N2 N . 0.000 ADR C3 C . 0.000 ADR C4 C . 0.000 ADR O4 O . 0.000 ADR C5 C . 0.000 ADR N6 N . 0.000 ADR HC H . 0.000 ADR H11 H . 0.000 ADR H12 H . 0.000 ADR H2 H . 0.000 ADR H21 H . 0.000 ADR H22 H . 0.000 ADR H31 H . 0.000 ADR H32 H . 0.000 ADR H4 H . 0.000 ADR HO4 H . 0.000 ADR H51 H . 0.000 ADR H52 H . 0.000 ADR H61 H . 0.000 ADR H62 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ADR C O single ADR C C4 single ADR C C5 single ADR C HC single ADR O C1 single ADR C1 C2 single ADR C1 H11 single ADR C1 H12 single ADR C2 N2 single ADR C2 C3 single ADR C2 H2 single ADR N2 H21 single ADR N2 H22 single ADR C3 C4 single ADR C3 H31 single ADR C3 H32 single ADR C4 O4 single ADR C4 H4 single ADR O4 HO4 single ADR C5 N6 single ADR C5 H51 single ADR C5 H52 single ADR N6 H61 single ADR N6 H62 single # data_comp_ADS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ADS P P . 0.000 ADS O1P O . 0.000 ADS S2P S . 0.000 ADS S3P S . 0.000 ADS O5* O . 0.000 ADS C5* C . 0.000 ADS C4* C . 0.000 ADS O4* O . 0.000 ADS C3* C . 0.000 ADS O3* O . 0.000 ADS C2* C . 0.000 ADS O2* O . 0.000 ADS C1* C . 0.000 ADS N9 N . 0.000 ADS C8 C . 0.000 ADS N7 N . 0.000 ADS C5 C . 0.000 ADS C6 C . 0.000 ADS N6 N . 0.000 ADS N1 N . 0.000 ADS C2 C . 0.000 ADS N3 N . 0.000 ADS C4 C . 0.000 ADS HSP2 H . 0.000 ADS HSP3 H . 0.000 ADS H5*1 H . 0.000 ADS H5*2 H . 0.000 ADS H4* H . 0.000 ADS H3* H . 0.000 ADS HO3* H . 0.000 ADS H2* H . 0.000 ADS HO2* H . 0.000 ADS H1* H . 0.000 ADS H8 H . 0.000 ADS H2 H . 0.000 ADS HN61 H . 0.000 ADS HN62 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ADS P O1P double ADS P S2P single ADS P S3P single ADS P O5* single ADS S2P HSP2 single ADS S3P HSP3 single ADS O5* C5* single ADS C5* C4* single ADS C5* H5*1 single ADS C5* H5*2 single ADS C4* O4* single ADS C4* C3* single ADS C4* H4* single ADS O4* C1* single ADS C3* O3* single ADS C3* C2* single ADS C3* H3* single ADS O3* HO3* single ADS C2* O2* single ADS C2* C1* single ADS C2* H2* single ADS O2* HO2* single ADS C1* N9 single ADS C1* H1* single ADS N9 C8 single ADS N9 C4 single ADS C8 N7 double ADS C8 H8 single ADS N7 C5 single ADS C5 C6 single ADS C5 C4 double ADS C6 N6 single ADS C6 N1 double ADS N6 HN61 single ADS N6 HN62 single ADS N1 C2 single ADS C2 N3 double ADS C2 H2 single ADS N3 C4 single # data_comp_ADT # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ADT N1 N . 0.000 ADT C2 C . 0.000 ADT O2 O . 0.000 ADT N3 N . 0.000 ADT C4 C . 0.000 ADT O4 O . 0.000 ADT C5 C . 0.000 ADT C5M C . 0.000 ADT C6 C . 0.000 ADT C1* C . 0.000 ADT O4* O . 0.000 ADT C4* C . 0.000 ADT C5* C . 0.000 ADT O5* O . 0.000 ADT C3* C . 0.000 ADT N3* N . 0.000 ADT C8* C . 0.000 ADT O8* O . 0.000 ADT C9* C . 0.000 ADT C2* C . 0.000 ADT HN3 H . 0.000 ADT HM51 H . 0.000 ADT HM52 H . 0.000 ADT HM53 H . 0.000 ADT H6 H . 0.000 ADT H1* H . 0.000 ADT H2*1 H . 0.000 ADT H2*2 H . 0.000 ADT H3* H . 0.000 ADT H4* H . 0.000 ADT H5*1 H . 0.000 ADT H5*2 H . 0.000 ADT HO5* H . 0.000 ADT HN3* H . 0.000 ADT H9*1 H . 0.000 ADT H9*2 H . 0.000 ADT H9*3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ADT N1 C2 single ADT N1 C6 single ADT N1 C1* single ADT C2 N3 single ADT C2 O2 double ADT N3 C4 single ADT N3 HN3 single ADT C4 O4 double ADT C4 C5 single ADT C5 C5M single ADT C5 C6 double ADT C5M HM51 single ADT C5M HM52 single ADT C5M HM53 single ADT C6 H6 single ADT C1* O4* single ADT C1* C2* single ADT C1* H1* single ADT O4* C4* single ADT C4* C5* single ADT C4* C3* single ADT C4* H4* single ADT C5* O5* single ADT C5* H5*1 single ADT C5* H5*2 single ADT O5* HO5* single ADT C3* N3* single ADT C3* C2* single ADT C3* H3* single ADT N3* C8* single ADT N3* HN3* single ADT C8* O8* double ADT C8* C9* single ADT C9* H9*1 single ADT C9* H9*2 single ADT C9* H9*3 single ADT C2* H2*1 single ADT C2* H2*2 single # data_comp_ADU # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ADU N1 N . 0.000 ADU C2 C . 0.000 ADU O2 O . 0.000 ADU N3 N . 0.000 ADU C4 C . 0.000 ADU O4 O . 0.000 ADU C5 C . 0.000 ADU C6 C . 0.000 ADU C1* C . 0.000 ADU O4* O . 0.000 ADU C4* C . 0.000 ADU C5* C . 0.000 ADU O5* O . 0.000 ADU C3* C . 0.000 ADU N3* N . 0.000 ADU C8* C . 0.000 ADU O8* O . 0.000 ADU C9* C . 0.000 ADU C2* C . 0.000 ADU O2* O . 0.000 ADU HN3 H . 0.000 ADU H5 H . 0.000 ADU H6 H . 0.000 ADU H1* H . 0.000 ADU H2* H . 0.000 ADU H3* H . 0.000 ADU H4* H . 0.000 ADU H5*1 H . 0.000 ADU H5*2 H . 0.000 ADU HO2* H . 0.000 ADU HO5* H . 0.000 ADU HN3* H . 0.000 ADU H9*1 H . 0.000 ADU H9*2 H . 0.000 ADU H9*3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ADU N1 C2 single ADU N1 C6 single ADU N1 C1* single ADU C2 N3 single ADU C2 O2 double ADU N3 C4 single ADU N3 HN3 single ADU C4 O4 double ADU C4 C5 single ADU C5 C6 double ADU C5 H5 single ADU C6 H6 single ADU C1* O4* single ADU C1* C2* single ADU C1* H1* single ADU O4* C4* single ADU C4* C5* single ADU C4* C3* single ADU C4* H4* single ADU C5* O5* single ADU C5* H5*1 single ADU C5* H5*2 single ADU O5* HO5* single ADU C3* N3* single ADU C3* C2* single ADU C3* H3* single ADU N3* C8* single ADU N3* HN3* single ADU C8* O8* double ADU C8* C9* single ADU C9* H9*1 single ADU C9* H9*2 single ADU C9* H9*3 single ADU C2* O2* single ADU C2* H2* single ADU O2* HO2* single # data_comp_ADW # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ADW WB W . 0.000 ADW O1B O . 0.000 ADW O2B O . 0.000 ADW O3B O . 0.000 ADW WA W . 0.000 ADW O1A O . 0.000 ADW O2A O . 0.000 ADW O3A O . 0.000 ADW O5* O . 0.000 ADW C5* C . 0.000 ADW C4* C . 0.000 ADW O4* O . 0.000 ADW C3* C . 0.000 ADW O3* O . 0.000 ADW C2* C . 0.000 ADW O2* O . 0.000 ADW C1* C . 0.000 ADW N9 N . 0.000 ADW C8 C . 0.000 ADW N7 N . 0.000 ADW C5 C . 0.000 ADW C6 C . 0.000 ADW N6 N . 0.000 ADW N1 N . 0.000 ADW C2 C . 0.000 ADW N3 N . 0.000 ADW C4 C . 0.000 ADW HOA2 H . 0.000 ADW HOB2 H . 0.000 ADW HOB3 H . 0.000 ADW H5*1 H . 0.000 ADW H5*2 H . 0.000 ADW H4* H . 0.000 ADW H3* H . 0.000 ADW HO3* H . 0.000 ADW H2* H . 0.000 ADW HO2* H . 0.000 ADW H1* H . 0.000 ADW H8 H . 0.000 ADW HN61 H . 0.000 ADW HN62 H . 0.000 ADW H2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ADW WB O1B double ADW WB O2B single ADW WB O3B single ADW WB O3A single ADW O2B HOB2 single ADW O3B HOB3 single ADW WA O1A double ADW WA O2A single ADW WA O3A single ADW WA O5* single ADW O2A HOA2 single ADW O5* C5* single ADW C5* C4* single ADW C5* H5*1 single ADW C5* H5*2 single ADW C4* O4* single ADW C4* C3* single ADW C4* H4* single ADW O4* C1* single ADW C3* O3* single ADW C3* C2* single ADW C3* H3* single ADW O3* HO3* single ADW C2* O2* single ADW C2* C1* single ADW C2* H2* single ADW O2* HO2* single ADW C1* N9 single ADW C1* H1* single ADW N9 C8 single ADW N9 C4 single ADW C8 N7 double ADW C8 H8 single ADW N7 C5 single ADW C5 C6 single ADW C5 C4 double ADW C6 N6 single ADW C6 N1 double ADW N6 HN61 single ADW N6 HN62 single ADW N1 C2 single ADW C2 N3 double ADW C2 H2 single ADW N3 C4 single # data_comp_AE2 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AE2 C1 C . 0.000 AE2 C2 C . 0.000 AE2 C3 C . 0.000 AE2 O3 O . 0.000 AE2 C4 C . 0.000 AE2 C5 C . 0.000 AE2 C6 C . 0.000 AE2 C7 C . 0.000 AE2 C8 C . 0.000 AE2 C9 C . 0.000 AE2 C10 C . 0.000 AE2 C11 C . 0.000 AE2 C12 C . 0.000 AE2 C13 C . 0.000 AE2 C14 C . 0.000 AE2 C15 C . 0.000 AE2 C16 C . 0.000 AE2 C17 C . 0.000 AE2 O17 O . 0.000 AE2 C18 C . 0.000 AE2 C19 C . 0.000 AE2 H11 H . 0.000 AE2 H12 H . 0.000 AE2 H21 H . 0.000 AE2 H22 H . 0.000 AE2 H3 H . 0.000 AE2 HO3 H . 0.000 AE2 H41 H . 0.000 AE2 H42 H . 0.000 AE2 H5 H . 0.000 AE2 H61 H . 0.000 AE2 H62 H . 0.000 AE2 H71 H . 0.000 AE2 H72 H . 0.000 AE2 H8 H . 0.000 AE2 H9 H . 0.000 AE2 H111 H . 0.000 AE2 H112 H . 0.000 AE2 H121 H . 0.000 AE2 H122 H . 0.000 AE2 H14 H . 0.000 AE2 H151 H . 0.000 AE2 H152 H . 0.000 AE2 H161 H . 0.000 AE2 H162 H . 0.000 AE2 H181 H . 0.000 AE2 H182 H . 0.000 AE2 H183 H . 0.000 AE2 H191 H . 0.000 AE2 H192 H . 0.000 AE2 H193 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type AE2 C1 C2 single AE2 C1 C10 single AE2 C1 H11 single AE2 C1 H12 single AE2 C2 C3 single AE2 C2 H21 single AE2 C2 H22 single AE2 C3 C4 single AE2 C3 O3 single AE2 C3 H3 single AE2 O3 HO3 single AE2 C4 C5 single AE2 C4 H41 single AE2 C4 H42 single AE2 C5 C6 single AE2 C5 C10 single AE2 C5 H5 single AE2 C6 C7 single AE2 C6 H61 single AE2 C6 H62 single AE2 C7 C8 single AE2 C7 H71 single AE2 C7 H72 single AE2 C8 C9 single AE2 C8 C14 single AE2 C8 H8 single AE2 C9 C10 single AE2 C9 C11 single AE2 C9 H9 single AE2 C10 C19 single AE2 C11 C12 single AE2 C11 H111 single AE2 C11 H112 single AE2 C12 C13 single AE2 C12 H121 single AE2 C12 H122 single AE2 C13 C14 single AE2 C13 C17 single AE2 C13 C18 single AE2 C14 C15 single AE2 C14 H14 single AE2 C15 C16 single AE2 C15 H151 single AE2 C15 H152 single AE2 C16 C17 single AE2 C16 H161 single AE2 C16 H162 single AE2 C17 O17 double AE2 C18 H181 single AE2 C18 H182 single AE2 C18 H183 single AE2 C19 H191 single AE2 C19 H192 single AE2 C19 H193 single # data_comp_AEB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AEB C1 C . 0.000 AEB C2 C . 0.000 AEB C3 C . 0.000 AEB C4 C . 0.000 AEB C5 C . 0.000 AEB C6 C . 0.000 AEB C11 C . 0.000 AEB C12 C . 0.000 AEB C15 C . 0.000 AEB O16 O . 0.000 AEB O17 O . 0.000 AEB N18 N . 0.000 AEB C19 C . 0.000 AEB C20 C . 0.000 AEB C21 C . 0.000 AEB C22 C . 0.000 AEB C23 C . 0.000 AEB C29 C . 0.000 AEB O31 O . 0.000 AEB N32 N . 0.000 AEB C33 C . 0.000 AEB C34 C . 0.000 AEB C35 C . 0.000 AEB C36 C . 0.000 AEB C37 C . 0.000 AEB C39 C . 0.000 AEB C42 C . 0.000 AEB C43 C . 0.000 AEB O49 O . 0.000 AEB S51 S . 0.000 AEB O52 O . 0.000 AEB O53 O . 0.000 AEB O54 O . 0.000 AEB C55 C . 0.000 AEB O56 O . 0.000 AEB N57 N . 0.000 AEB C58 C . 0.000 AEB C59 C . 0.000 AEB C62 C . 0.000 AEB C65 C . 0.000 AEB N68 N . 0.000 AEB C71 C . 0.000 AEB N72 N . 0.000 AEB N73 N . 0.000 AEB O74 O . 0.000 AEB H1 H . 0.000 AEB H2 H . 0.000 AEB H3 H . 0.000 AEB H4 H . 0.000 AEB H5 H . 0.000 AEB H6 H . 0.000 AEB H7 H . 0.000 AEB H8 H . 0.000 AEB H9 H . 0.000 AEB H10 H . 0.000 AEB H11 H . 0.000 AEB H12 H . 0.000 AEB H13 H . 0.000 AEB H14 H . 0.000 AEB H15 H . 0.000 AEB H16 H . 0.000 AEB H17 H . 0.000 AEB H18 H . 0.000 AEB H19 H . 0.000 AEB H20 H . 0.000 AEB H21 H . 0.000 AEB H22 H . 0.000 AEB H23 H . 0.000 AEB H24 H . 0.000 AEB H25 H . 0.000 AEB H26 H . 0.000 AEB H27 H . 0.000 AEB H28 H . 0.000 AEB H29 H . 0.000 AEB H30 H . 0.000 AEB H31 H . 0.000 AEB H32 H . 0.000 AEB H33 H . 0.000 AEB H34 H . 0.000 AEB H35 H . 0.000 AEB H36 H . 0.000 AEB H37 H . 0.000 AEB H38 H . 0.000 AEB H39 H . 0.000 AEB H40 H . 0.000 AEB H41 H . 0.000 AEB H42 H . 0.000 AEB H43 H . 0.000 AEB H44 H . 0.000 AEB H45 H . 0.000 AEB H47 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type AEB C1 C2 double AEB C1 C6 single AEB C1 O74 single AEB C2 C3 single AEB C2 H1 single AEB C3 C4 double AEB C3 H2 single AEB C4 C5 single AEB C4 C11 single AEB C5 C6 double AEB C5 H3 single AEB C6 H4 single AEB C11 C12 single AEB C11 H5 single AEB C11 H6 single AEB C12 C15 single AEB C12 O16 single AEB C12 H7 single AEB C15 O17 double AEB C15 N18 single AEB O16 H8 single AEB N18 C19 single AEB N18 H9 single AEB C19 C20 single AEB C19 C29 single AEB C19 H10 single AEB C20 C21 single AEB C20 C22 single AEB C20 H11 single AEB C21 C23 single AEB C21 H12 single AEB C21 H13 single AEB C22 H14 single AEB C22 H15 single AEB C22 H16 single AEB C23 H17 single AEB C23 H18 single AEB C23 H19 single AEB C29 O31 double AEB C29 N32 single AEB N32 C33 single AEB N32 C36 single AEB C33 C34 single AEB C33 C37 single AEB C33 H20 single AEB C34 C35 single AEB C34 C43 single AEB C34 H21 single AEB C35 C36 single AEB C35 H22 single AEB C35 H23 single AEB C36 C55 single AEB C36 H24 single AEB C37 C39 single AEB C37 H25 single AEB C37 H26 single AEB C39 C42 single AEB C39 O49 single AEB C39 H27 single AEB C42 C43 single AEB C42 H28 single AEB C42 H29 single AEB C43 H30 single AEB C43 H31 single AEB O49 S51 single AEB S51 O52 double AEB S51 O53 single AEB S51 O54 double AEB O53 H32 single AEB C55 O56 double AEB C55 N57 single AEB N57 C58 single AEB N57 H33 single AEB C58 C59 single AEB C58 H34 single AEB C58 H35 single AEB C59 C62 single AEB C59 H36 single AEB C59 H37 single AEB C62 C65 single AEB C62 H38 single AEB C62 H39 single AEB C65 N68 single AEB C65 H40 single AEB C65 H41 single AEB N68 C71 single AEB N68 H42 single AEB C71 N72 single AEB C71 N73 double AEB N72 H43 single AEB N72 H44 single AEB N73 H45 single AEB O74 H47 single # data_comp_AEI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AEI N N . 0.000 AEI CA C . 0.000 AEI C C . 0.000 AEI O O . 0.000 AEI OXT O . 0.000 AEI CB C . 0.000 AEI CG2 C . 0.000 AEI OG1 O . 0.000 AEI CD C . 0.000 AEI OE1 O . 0.000 AEI CE2 C . 0.000 AEI CZ C . 0.000 AEI NH1 N . 0.000 AEI CH2 C . 0.000 AEI OT1 O . 0.000 AEI OT2 O . 0.000 AEI HN1 H . 0.000 AEI HN2 H . 0.000 AEI HA H . 0.000 AEI HXT H . 0.000 AEI HB H . 0.000 AEI HG1 H . 0.000 AEI HG2 H . 0.000 AEI HG3 H . 0.000 AEI HD H . 0.000 AEI HOE H . 0.000 AEI HE21 H . 0.000 AEI HE22 H . 0.000 AEI HZ H . 0.000 AEI HN11 H . 0.000 AEI HN12 H . 0.000 AEI HOT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type AEI N CA single AEI N HN1 single AEI N HN2 single AEI CA CB single AEI CA C single AEI CA HA single AEI C O double AEI C OXT single AEI OXT HXT single AEI CB CG2 single AEI CB OG1 single AEI CB HB single AEI CG2 HG1 single AEI CG2 HG2 single AEI CG2 HG3 single AEI OG1 CD single AEI CD OE1 single AEI CD CE2 single AEI CD HD single AEI OE1 HOE single AEI CE2 CZ single AEI CE2 HE21 single AEI CE2 HE22 single AEI CZ CH2 single AEI CZ NH1 single AEI CZ HZ single AEI NH1 HN11 single AEI NH1 HN12 single AEI CH2 OT1 double AEI CH2 OT2 single AEI OT2 HOT single # data_comp_AEN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AEN C1 C . 0.000 AEN C2 C . 0.000 AEN C3 C . 0.000 AEN C4 C . 0.000 AEN C5 C . 0.000 AEN C6 C . 0.000 AEN C7 C . 0.000 AEN C8 C . 0.000 AEN C9 C . 0.000 AEN C10 C . 0.000 AEN 'C1'' C . 0.000 AEN 'C2'' C . 0.000 AEN 'O2'' O . 0.000 AEN 'N3'' N . 0.000 AEN 'C4'' C . 0.000 AEN 'C5'' C . 0.000 AEN 'N6'' N . 0.000 AEN S S . 0.000 AEN O1S O . 0.000 AEN O2S O . 0.000 AEN O3S O . 0.000 AEN H2 H . 0.000 AEN H3 H . 0.000 AEN H4 H . 0.000 AEN H6 H . 0.000 AEN H7 H . 0.000 AEN H8 H . 0.000 AEN 'H1'1' H . 0.000 AEN 'H1'2' H . 0.000 AEN 'H1'3' H . 0.000 AEN 'HN'3' H . 0.000 AEN 'H4'1' H . 0.000 AEN 'H4'2' H . 0.000 AEN 'H5'1' H . 0.000 AEN 'H5'2' H . 0.000 AEN 'HN'6' H . 0.000 AEN HOS3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type AEN C1 C2 double AEN C1 C9 single AEN C1 S single AEN C2 C3 single AEN C2 H2 single AEN C3 C4 double AEN C3 H3 single AEN C4 C10 single AEN C4 H4 single AEN C5 C6 double AEN C5 C10 single AEN C5 'N6'' single AEN C6 C7 single AEN C6 H6 single AEN C7 C8 double AEN C7 H7 single AEN C8 C9 single AEN C8 H8 single AEN C9 C10 double AEN 'C1'' 'C2'' single AEN 'C1'' 'H1'1' single AEN 'C1'' 'H1'2' single AEN 'C1'' 'H1'3' single AEN 'C2'' 'N3'' single AEN 'C2'' 'O2'' double AEN 'N3'' 'C4'' single AEN 'N3'' 'HN'3' single AEN 'C4'' 'C5'' single AEN 'C4'' 'H4'1' single AEN 'C4'' 'H4'2' single AEN 'C5'' 'N6'' single AEN 'C5'' 'H5'1' single AEN 'C5'' 'H5'2' single AEN 'N6'' 'HN'6' single AEN S O1S double AEN S O2S double AEN S O3S single AEN O3S HOS3 single # data_comp_AET # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AET P P . 0.000 AET O1P O . 0.000 AET O2P O . 0.000 AET O3P O . 0.000 AET O5* O . 0.000 AET C5* C . 0.000 AET C4* C . 0.000 AET O4* O . 0.000 AET C3* C . 0.000 AET O3* O . 0.000 AET C2* C . 0.000 AET O2* O . 0.000 AET C1* C . 0.000 AET N9 N . 0.000 AET C8 C . 0.000 AET N7 N . 0.000 AET C5 C . 0.000 AET C6 C . 0.000 AET N6 N . 0.000 AET CM6 C . 0.000 AET N1 N . 0.000 AET C2 C . 0.000 AET N3 N . 0.000 AET C4 C . 0.000 AET C10 C . 0.000 AET O10 O . 0.000 AET N11 N . 0.000 AET C12 C . 0.000 AET C13 C . 0.000 AET O13A O . 0.000 AET O13B O . 0.000 AET C14 C . 0.000 AET O14 O . 0.000 AET C15 C . 0.000 AET HOP2 H . 0.000 AET HOP3 H . 0.000 AET H5*1 H . 0.000 AET H5*2 H . 0.000 AET H4* H . 0.000 AET H3* H . 0.000 AET HO3* H . 0.000 AET H2* H . 0.000 AET HO2* H . 0.000 AET H1* H . 0.000 AET H8 H . 0.000 AET H2 H . 0.000 AET HN1 H . 0.000 AET H12 H . 0.000 AET H13 H . 0.000 AET H14 H . 0.000 AET HO4 H . 0.000 AET H151 H . 0.000 AET H152 H . 0.000 AET H153 H . 0.000 AET HM61 H . 0.000 AET HM62 H . 0.000 AET HM63 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type AET P O1P double AET P O2P single AET P O3P single AET P O5* single AET O2P HOP2 single AET O3P HOP3 single AET O5* C5* single AET C5* C4* single AET C5* H5*1 single AET C5* H5*2 single AET C4* O4* single AET C4* C3* single AET C4* H4* single AET O4* C1* single AET C3* O3* single AET C3* C2* single AET C3* H3* single AET O3* HO3* single AET C2* O2* single AET C2* C1* single AET C2* H2* single AET O2* HO2* single AET C1* N9 single AET C1* H1* single AET N9 C8 single AET N9 C4 single AET C8 N7 double AET C8 H8 single AET N7 C5 single AET C5 C6 single AET C5 C4 double AET C6 N6 single AET C6 N1 double AET N6 C10 single AET N6 CM6 single AET CM6 HM61 single AET CM6 HM62 single AET CM6 HM63 single AET N1 C2 single AET C2 N3 double AET C2 H2 single AET N3 C4 single AET C10 O10 double AET C10 N11 single AET N11 C12 single AET N11 HN1 single AET C12 C13 single AET C12 C14 single AET C12 H12 single AET C13 O13A double AET C13 O13B single AET O13B H13 single AET C14 C15 single AET C14 O14 single AET C14 H14 single AET O14 HO4 single AET C15 H151 single AET C15 H152 single AET C15 H153 single # data_comp_AF # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AF N N . 0.000 AF C2 C . 0.000 AF C3 C . 0.000 AF C4 C . 0.000 AF C4A C . 0.000 AF C4B C . 0.000 AF C5 C . 0.000 AF C6 C . 0.000 AF C7 C . 0.000 AF C8 C . 0.000 AF C8A C . 0.000 AF C9 C . 0.000 AF C9A C . 0.000 AF C1 C . 0.000 AF HN1 H . 0.000 AF HN2 H . 0.000 AF H1 H . 0.000 AF H3 H . 0.000 AF H4 H . 0.000 AF H5 H . 0.000 AF H6 H . 0.000 AF H7 H . 0.000 AF H8 H . 0.000 AF H91 H . 0.000 AF H92 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type AF N C2 single AF N HN1 single AF N HN2 single AF C2 C3 double AF C2 C1 single AF C3 C4 single AF C3 H3 single AF C4 C4A double AF C4 H4 single AF C4A C4B single AF C4A C9A single AF C4B C5 double AF C4B C8A single AF C5 C6 single AF C5 H5 single AF C6 C7 double AF C6 H6 single AF C7 C8 single AF C7 H7 single AF C8 C8A double AF C8 H8 single AF C8A C9 single AF C9 C9A single AF C9 H91 single AF C9 H92 single AF C9A C1 double AF C1 H1 single # data_comp_AF1 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AF1 C1 C . 0.000 AF1 C2 C . 0.000 AF1 C3 C . 0.000 AF1 C4 C . 0.000 AF1 C5 C . 0.000 AF1 C6 C . 0.000 AF1 O1 O . 0.000 AF1 O2 O . 0.000 AF1 O3 O . 0.000 AF1 O5 O . 0.000 AF1 N4 N . 0.000 AF1 C1H C . 0.000 AF1 C2H C . 0.000 AF1 C3H C . 0.000 AF1 C4H C . 0.000 AF1 C5H C . 0.000 AF1 C6H C . 0.000 AF1 C7H C . 0.000 AF1 O2H O . 0.000 AF1 O3H O . 0.000 AF1 O4H O . 0.000 AF1 O7H O . 0.000 AF1 H1 H . 0.000 AF1 HO1 H . 0.000 AF1 H2 H . 0.000 AF1 H3 H . 0.000 AF1 H4 H . 0.000 AF1 H5 H . 0.000 AF1 H61 H . 0.000 AF1 H62 H . 0.000 AF1 H63 H . 0.000 AF1 HO2 H . 0.000 AF1 HO3 H . 0.000 AF1 HN4 H . 0.000 AF1 H1H H . 0.000 AF1 H2H H . 0.000 AF1 H3H H . 0.000 AF1 H4H H . 0.000 AF1 H6H H . 0.000 AF1 H7H1 H . 0.000 AF1 H7H2 H . 0.000 AF1 'HO2'' H . 0.000 AF1 'HO3'' H . 0.000 AF1 'HO4'' H . 0.000 AF1 HO7 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type AF1 C1 C2 single AF1 C1 O5 single AF1 C1 O1 single AF1 C1 H1 single AF1 C2 C3 single AF1 C2 O2 single AF1 C2 H2 single AF1 C3 C4 single AF1 C3 O3 single AF1 C3 H3 single AF1 C4 C5 single AF1 C4 N4 single AF1 C4 H4 single AF1 C5 C6 single AF1 C5 O5 single AF1 C5 H5 single AF1 C6 H61 single AF1 C6 H62 single AF1 C6 H63 single AF1 O1 HO1 single AF1 O2 HO2 single AF1 O3 HO3 single AF1 N4 C1H single AF1 N4 HN4 single AF1 C1H C2H single AF1 C1H C6H single AF1 C1H H1H single AF1 C2H C3H single AF1 C2H O2H single AF1 C2H H2H single AF1 C3H C4H single AF1 C3H O3H single AF1 C3H H3H single AF1 C4H C5H single AF1 C4H O4H single AF1 C4H H4H single AF1 C5H C6H double AF1 C5H C7H single AF1 C6H H6H single AF1 C7H O7H single AF1 C7H H7H1 single AF1 C7H H7H2 single AF1 O2H 'HO2'' single AF1 O3H 'HO3'' single AF1 O4H 'HO4'' single AF1 O7H HO7 single # data_comp_AF3 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AF3 AL AL . 0.000 AF3 F1 F . 0.000 AF3 F2 F . 0.000 AF3 F3 F . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type AF3 AL F1 single AF3 AL F2 single AF3 AL F3 single # data_comp_AFA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AFA N N . 0.000 AFA CA C . 0.000 AFA CB C . 0.000 AFA CG C . 0.000 AFA OD1 O . 0.000 AFA ND2 N . 0.000 AFA C C . 0.000 AFA O O . 0.000 AFA OXT O . 0.000 AFA C1 C . 0.000 AFA O1 O . 0.000 AFA C2 C . 0.000 AFA C3 C . 0.000 AFA C4 C . 0.000 AFA C5 C . 0.000 AFA C6 C . 0.000 AFA C7 C . 0.000 AFA C8 C . 0.000 AFA C9 C . 0.000 AFA HN H . 0.000 AFA HA H . 0.000 AFA HB1 H . 0.000 AFA HB2 H . 0.000 AFA HND1 H . 0.000 AFA HND2 H . 0.000 AFA HXT H . 0.000 AFA H2 H . 0.000 AFA H3 H . 0.000 AFA H4 H . 0.000 AFA H5 H . 0.000 AFA H61 H . 0.000 AFA H62 H . 0.000 AFA H7 H . 0.000 AFA H81 H . 0.000 AFA H82 H . 0.000 AFA H83 H . 0.000 AFA H91 H . 0.000 AFA H92 H . 0.000 AFA H93 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type AFA N CA single AFA N C1 single AFA N HN single AFA CA CB single AFA CA C single AFA CA HA single AFA CB CG single AFA CB HB1 single AFA CB HB2 single AFA CG OD1 double AFA CG ND2 single AFA ND2 HND1 single AFA ND2 HND2 single AFA C O double AFA C OXT single AFA OXT HXT single AFA C1 C2 single AFA C1 O1 double AFA C2 C3 double AFA C2 H2 single AFA C3 C4 single AFA C3 H3 single AFA C4 C5 double AFA C4 H4 single AFA C5 C6 single AFA C5 H5 single AFA C6 C7 single AFA C6 H61 single AFA C6 H62 single AFA C7 C8 single AFA C7 C9 single AFA C7 H7 single AFA C8 H81 single AFA C8 H82 single AFA C8 H83 single AFA C9 H91 single AFA C9 H92 single AFA C9 H93 single # data_comp_AFP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AFP P1 P . 0.000 AFP O1P O . 0.000 AFP O2P O . 0.000 AFP O3P O . 0.000 AFP O1 O . 0.000 AFP C1 C . 0.000 AFP C2 C . 0.000 AFP O2 O . 0.000 AFP C3 C . 0.000 AFP O3 O . 0.000 AFP C4 C . 0.000 AFP O4 O . 0.000 AFP C5 C . 0.000 AFP O5 O . 0.000 AFP C6 C . 0.000 AFP O6 O . 0.000 AFP P6 P . 0.000 AFP O4P O . 0.000 AFP O5P O . 0.000 AFP O6P O . 0.000 AFP H11 H . 0.000 AFP H12 H . 0.000 AFP H3 H . 0.000 AFP H4 H . 0.000 AFP H5 H . 0.000 AFP H61 H . 0.000 AFP H62 H . 0.000 AFP HO2 H . 0.000 AFP HO3 H . 0.000 AFP HO4 H . 0.000 AFP HOP2 H . 0.000 AFP HOP3 H . 0.000 AFP HOP5 H . 0.000 AFP HOP6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type AFP P1 O1 single AFP P1 O1P double AFP P1 O2P single AFP P1 O3P single AFP O2P HOP2 single AFP O3P HOP3 single AFP O1 C1 single AFP C1 C2 single AFP C1 H11 single AFP C1 H12 single AFP C2 O2 single AFP C2 C3 single AFP C2 O5 single AFP O2 HO2 single AFP C3 O3 single AFP C3 C4 single AFP C3 H3 single AFP O3 HO3 single AFP C4 O4 single AFP C4 C5 single AFP C4 H4 single AFP O4 HO4 single AFP C5 O5 single AFP C5 C6 single AFP C5 H5 single AFP C6 O6 single AFP C6 H61 single AFP C6 H62 single AFP O6 P6 single AFP P6 O4P double AFP P6 O5P single AFP P6 O6P single AFP O5P HOP5 single AFP O6P HOP6 single # data_comp_AG7 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AG7 C01 C . 0.000 AG7 C02 C . 0.000 AG7 O03 O . 0.000 AG7 C04 C . 0.000 AG7 C05 C . 0.000 AG7 C06 C . 0.000 AG7 C07 C . 0.000 AG7 C08 C . 0.000 AG7 C09 C . 0.000 AG7 C10 C . 0.000 AG7 C11 C . 0.000 AG7 N12 N . 0.000 AG7 C13 C . 0.000 AG7 C14 C . 0.000 AG7 C15 C . 0.000 AG7 C16 C . 0.000 AG7 N17 N . 0.000 AG7 O18 O . 0.000 AG7 C19 C . 0.000 AG7 C20 C . 0.000 AG7 C21 C . 0.000 AG7 O22 O . 0.000 AG7 O23 O . 0.000 AG7 C47 C . 0.000 AG7 O48 O . 0.000 AG7 C50 C . 0.000 AG7 C53 C . 0.000 AG7 C57 C . 0.000 AG7 N58 N . 0.000 AG7 C59 C . 0.000 AG7 O60 O . 0.000 AG7 C78 C . 0.000 AG7 C81 C . 0.000 AG7 F1 F . 0.000 AG7 C82 C . 0.000 AG7 C83 C . 0.000 AG7 C84 C . 0.000 AG7 C1 C . 0.000 AG7 C2 C . 0.000 AG7 C3 C . 0.000 AG7 O4 O . 0.000 AG7 N5 N . 0.000 AG7 C4 C . 0.000 AG7 H27 H . 0.000 AG7 H28 H . 0.000 AG7 H29 H . 0.000 AG7 H30 H . 0.000 AG7 H31 H . 0.000 AG7 H33 H . 0.000 AG7 H34 H . 0.000 AG7 H35 H . 0.000 AG7 H36 H . 0.000 AG7 H39 H . 0.000 AG7 H191 H . 0.000 AG7 H192 H . 0.000 AG7 H41 H . 0.000 AG7 H42 H . 0.000 AG7 H49 H . 0.000 AG7 H51 H . 0.000 AG7 H52 H . 0.000 AG7 H53 H . 0.000 AG7 H54 H . 0.000 AG7 H56 H . 0.000 AG7 H61 H . 0.000 AG7 H77 H . 0.000 AG7 H79 H . 0.000 AG7 H82 H . 0.000 AG7 H91 H . 0.000 AG7 H84 H . 0.000 AG7 H85 H . 0.000 AG7 H86 H . 0.000 AG7 H87 H . 0.000 AG7 H88 H . 0.000 AG7 H89 H . 0.000 AG7 H90 H . 0.000 AG7 H92 H . 0.000 AG7 H93 H . 0.000 AG7 H94 H . 0.000 AG7 H2 H . 0.000 AG7 H3 H . 0.000 AG7 H8 H . 0.000 AG7 H5 H . 0.000 AG7 H6 H . 0.000 AG7 H7 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type AG7 C01 C02 single AG7 C01 O03 double AG7 C01 C57 single AG7 C02 C04 single AG7 C02 H2 single AG7 C02 H3 single AG7 C04 C05 single AG7 C04 C47 single AG7 C04 H27 single AG7 C05 C06 single AG7 C05 H28 single AG7 C05 H29 single AG7 C06 C07 double AG7 C06 C11 single AG7 C07 C08 single AG7 C07 H30 single AG7 C08 C09 double AG7 C08 H31 single AG7 C09 C10 single AG7 C09 F1 single AG7 C10 C11 double AG7 C10 H33 single AG7 C11 H34 single AG7 N12 C13 single AG7 N12 C47 single AG7 N12 H49 single AG7 C13 C14 single AG7 C13 C19 single AG7 C13 H91 single AG7 C14 C15 single AG7 C14 H35 single AG7 C14 H36 single AG7 C15 C16 single AG7 C15 C84 single AG7 C15 H94 single AG7 C16 N17 single AG7 C16 O18 double AG7 N17 H39 single AG7 N17 C83 single AG7 C19 C20 single AG7 C19 H191 single AG7 C19 H192 single AG7 C20 C21 single AG7 C20 H41 single AG7 C20 H42 single AG7 C21 O22 single AG7 C21 O23 double AG7 O22 C50 single AG7 C47 O48 double AG7 C50 C53 single AG7 C50 H51 single AG7 C50 H52 single AG7 C53 H53 single AG7 C53 H54 single AG7 C53 H56 single AG7 C57 N58 single AG7 C57 C78 single AG7 C57 H77 single AG7 N58 C59 single AG7 N58 H61 single AG7 C59 O60 double AG7 C59 C1 single AG7 C78 C81 single AG7 C78 H79 single AG7 C78 C82 single AG7 C81 H82 single AG7 C81 H84 single AG7 C81 H85 single AG7 C82 H86 single AG7 C82 H87 single AG7 C82 H88 single AG7 C83 H89 single AG7 C83 H90 single AG7 C83 C84 single AG7 C84 H92 single AG7 C84 H93 single AG7 C1 C2 single AG7 C1 N5 double AG7 C2 C3 double AG7 C2 H8 single AG7 C3 O4 single AG7 C3 C4 single AG7 O4 N5 single AG7 C4 H5 single AG7 C4 H6 single AG7 C4 H7 single # data_comp_AGF # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AGF C1 C . 0.000 AGF O1 O . 0.000 AGF O1A O . 0.000 AGF CB1 C . 0.000 AGF CG1 C . 0.000 AGF CD11 C . 0.000 AGF CD12 C . 0.000 AGF CE11 C . 0.000 AGF CE12 C . 0.000 AGF CZ1 C . 0.000 AGF C2 C . 0.000 AGF O2 O . 0.000 AGF CA2 C . 0.000 AGF CB2 C . 0.000 AGF N2 N . 0.000 AGF CA3 C . 0.000 AGF N3 N . 0.000 AGF P3 P . 0.000 AGF O1P O . 0.000 AGF O2P O . 0.000 AGF O3P O . 0.000 AGF CA4 C . 0.000 AGF C4 C . 0.000 AGF O41 O . 0.000 AGF O42 O . 0.000 AGF CB4 C . 0.000 AGF CG4 C . 0.000 AGF CD41 C . 0.000 AGF CD42 C . 0.000 AGF CE41 C . 0.000 AGF CE42 C . 0.000 AGF CZ4 C . 0.000 AGF HB11 H . 0.000 AGF HB12 H . 0.000 AGF HD11 H . 0.000 AGF HD12 H . 0.000 AGF HE11 H . 0.000 AGF HE12 H . 0.000 AGF HZ1 H . 0.000 AGF HA2 H . 0.000 AGF HB21 H . 0.000 AGF HB22 H . 0.000 AGF HB23 H . 0.000 AGF HN2 H . 0.000 AGF HA31 H . 0.000 AGF HA32 H . 0.000 AGF HN3 H . 0.000 AGF HOP2 H . 0.000 AGF HA4 H . 0.000 AGF HO4 H . 0.000 AGF HB41 H . 0.000 AGF HB42 H . 0.000 AGF HD41 H . 0.000 AGF HD42 H . 0.000 AGF HE41 H . 0.000 AGF HE42 H . 0.000 AGF HZ4 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type AGF C1 O1 double AGF C1 O1A single AGF C1 N2 single AGF O1A CB1 single AGF CB1 CG1 single AGF CB1 HB11 single AGF CB1 HB12 single AGF CG1 CD11 double AGF CG1 CD12 single AGF CD11 CE11 single AGF CD11 HD11 single AGF CD12 CE12 double AGF CD12 HD12 single AGF CE11 CZ1 double AGF CE11 HE11 single AGF CE12 CZ1 single AGF CE12 HE12 single AGF CZ1 HZ1 single AGF C2 CA2 single AGF C2 O2 double AGF C2 N3 single AGF CA2 CB2 single AGF CA2 N2 single AGF CA2 HA2 single AGF CB2 HB21 single AGF CB2 HB22 single AGF CB2 HB23 single AGF N2 HN2 single AGF CA3 P3 single AGF CA3 N3 single AGF CA3 HA31 single AGF CA3 HA32 single AGF N3 HN3 single AGF P3 O1P double AGF P3 O2P single AGF P3 O3P single AGF O2P HOP2 single AGF O3P CA4 single AGF CA4 C4 single AGF CA4 CB4 single AGF CA4 HA4 single AGF C4 O41 double AGF C4 O42 single AGF O42 HO4 single AGF CB4 CG4 single AGF CB4 HB41 single AGF CB4 HB42 single AGF CG4 CD41 double AGF CG4 CD42 single AGF CD41 CE41 single AGF CD41 HD41 single AGF CD42 CE42 double AGF CD42 HD42 single AGF CE41 CZ4 double AGF CE41 HE41 single AGF CE42 CZ4 single AGF CE42 HE42 single AGF CZ4 HZ4 single # data_comp_AGL # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AGL C1 C . 0.000 AGL C2 C . 0.000 AGL C3 C . 0.000 AGL C4 C . 0.000 AGL C5 C . 0.000 AGL C6 C . 0.000 AGL O1 O . 0.000 AGL O2 O . 0.000 AGL O3 O . 0.000 AGL N4 N . 0.000 AGL O5 O . 0.000 AGL H1 H . 0.000 AGL H2 H . 0.000 AGL H3 H . 0.000 AGL H4 H . 0.000 AGL H5 H . 0.000 AGL H61 H . 0.000 AGL H62 H . 0.000 AGL H63 H . 0.000 AGL HO1 H . 0.000 AGL HO2 H . 0.000 AGL HO3 H . 0.000 AGL HN41 H . 0.000 AGL HN42 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type AGL C1 C2 single AGL C1 O1 single AGL C1 O5 single AGL C1 H1 single AGL C2 C3 single AGL C2 O2 single AGL C2 H2 single AGL C3 C4 single AGL C3 O3 single AGL C3 H3 single AGL C4 C5 single AGL C4 N4 single AGL C4 H4 single AGL C5 C6 single AGL C5 O5 single AGL C5 H5 single AGL C6 H61 single AGL C6 H62 single AGL C6 H63 single AGL O1 HO1 single AGL O2 HO2 single AGL O3 HO3 single AGL N4 HN41 single AGL N4 HN42 single # data_comp_AGM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AGM N N . 0.000 AGM CA C . 0.000 AGM CB C . 0.000 AGM CG C . 0.000 AGM CD C . 0.000 AGM CE2 C . 0.000 AGM NE1 N . 0.000 AGM CZ C . 0.000 AGM NH1 N . 0.000 AGM NH2 N . 1.000 AGM C C . 0.000 AGM O O . 0.000 AGM OXT O . 0.000 AGM HN1 H . 0.000 AGM HN2 H . 0.000 AGM HA H . 0.000 AGM HB1 H . 0.000 AGM HB2 H . 0.000 AGM HG1 H . 0.000 AGM HG2 H . 0.000 AGM HD H . 0.000 AGM HE21 H . 0.000 AGM HE22 H . 0.000 AGM HE23 H . 0.000 AGM HE1 H . 0.000 AGM HH11 H . 0.000 AGM HH12 H . 0.000 AGM HH21 H . 0.000 AGM HH22 H . 0.000 AGM HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type AGM N CA single AGM N HN1 single AGM N HN2 single AGM CA CB single AGM CA C single AGM CA HA single AGM CB CG single AGM CB HB1 single AGM CB HB2 single AGM CG CD single AGM CG HG1 single AGM CG HG2 single AGM CD CE2 single AGM CD NE1 single AGM CD HD single AGM CE2 HE21 single AGM CE2 HE22 single AGM CE2 HE23 single AGM NE1 CZ single AGM NE1 HE1 single AGM CZ NH1 single AGM CZ NH2 double AGM NH1 HH11 single AGM NH1 HH12 single AGM NH2 HH21 single AGM NH2 HH22 single AGM C O double AGM C OXT single AGM OXT HXT single # data_comp_AGN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AGN PG P . 0.000 AGN O1G O . 0.000 AGN O2G O . 0.000 AGN O3G O . 0.000 AGN N3B N . 0.000 AGN PB P . 0.000 AGN O1B O . 0.000 AGN O2B O . 0.000 AGN O3A O . 0.000 AGN PA P . 0.000 AGN O1A O . 0.000 AGN O2A O . 0.000 AGN O5* O . 0.000 AGN C5* C . 0.000 AGN C4* C . 0.000 AGN O4* O . 0.000 AGN C3* C . 0.000 AGN O3* O . 0.000 AGN C2* C . 0.000 AGN C1* C . 0.000 AGN 'C'' C . 0.000 AGN 'O1'' O . 0.000 AGN 'C1'' C . 0.000 AGN 'C2'' C . 0.000 AGN 'N2'' N . 0.000 AGN 'CM'' C . 0.000 AGN 'C3'' C . 0.000 AGN 'C4'' C . 0.000 AGN 'C5'' C . 0.000 AGN 'C6'' C . 0.000 AGN N9 N . 0.000 AGN C8 C . 0.000 AGN N7 N . 0.000 AGN C5 C . 0.000 AGN C6 C . 0.000 AGN O6 O . 0.000 AGN N1 N . 0.000 AGN C2 C . 0.000 AGN N2 N . 0.000 AGN N3 N . 0.000 AGN C4 C . 0.000 AGN HN21 H . 0.000 AGN HN22 H . 0.000 AGN HN1 H . 0.000 AGN H8 H . 0.000 AGN H1* H . 0.000 AGN H2*1 H . 0.000 AGN H2*2 H . 0.000 AGN H3* H . 0.000 AGN H4* H . 0.000 AGN H5*2 H . 0.000 AGN H5*1 H . 0.000 AGN 'HN2'' H . 0.000 AGN 'HM'1' H . 0.000 AGN 'HM'2' H . 0.000 AGN 'HM'3' H . 0.000 AGN 'H3'' H . 0.000 AGN 'H4'' H . 0.000 AGN 'H5'' H . 0.000 AGN 'H6'' H . 0.000 AGN HOA2 H . 0.000 AGN HOB2 H . 0.000 AGN HNB3 H . 0.000 AGN HOG2 H . 0.000 AGN HOG3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type AGN PG O1G double AGN PG O2G single AGN PG O3G single AGN PG N3B single AGN O2G HOG2 single AGN O3G HOG3 single AGN N3B PB single AGN N3B HNB3 single AGN PB O1B double AGN PB O2B single AGN PB O3A single AGN O2B HOB2 single AGN O3A PA single AGN PA O1A double AGN PA O2A single AGN PA O5* single AGN O2A HOA2 single AGN O5* C5* single AGN C5* C4* single AGN C5* H5*1 single AGN C5* H5*2 single AGN C4* O4* single AGN C4* C3* single AGN C4* H4* single AGN O4* C1* single AGN C3* O3* single AGN C3* C2* single AGN C3* H3* single AGN O3* 'C'' single AGN C2* C1* single AGN C2* H2*1 single AGN C2* H2*2 single AGN C1* N9 single AGN C1* H1* single AGN 'C'' 'O1'' double AGN 'C'' 'C1'' single AGN 'C1'' 'C2'' double AGN 'C1'' 'C6'' single AGN 'C2'' 'C3'' single AGN 'C2'' 'N2'' single AGN 'N2'' 'CM'' single AGN 'N2'' 'HN2'' single AGN 'CM'' 'HM'1' single AGN 'CM'' 'HM'2' single AGN 'CM'' 'HM'3' single AGN 'C3'' 'C4'' double AGN 'C3'' 'H3'' single AGN 'C4'' 'C5'' single AGN 'C4'' 'H4'' single AGN 'C5'' 'C6'' double AGN 'C5'' 'H5'' single AGN 'C6'' 'H6'' single AGN N9 C8 single AGN N9 C4 single AGN C8 N7 double AGN C8 H8 single AGN N7 C5 single AGN C5 C6 single AGN C5 C4 double AGN C6 O6 double AGN C6 N1 single AGN N1 C2 single AGN N1 HN1 single AGN C2 N2 single AGN C2 N3 double AGN N2 HN21 single AGN N2 HN22 single AGN N3 C4 single # data_comp_AGP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AGP C1 C . 0.000 AGP O1 O . 0.000 AGP C2 C . 0.000 AGP N2 N . 0.000 AGP C3 C . 0.000 AGP O3 O . 0.000 AGP C4 C . 0.000 AGP O4 O . 0.000 AGP C5 C . 0.000 AGP O5 O . 0.000 AGP C6 C . 0.000 AGP O6 O . 0.000 AGP P P . 0.000 AGP O1P O . 0.000 AGP O2P O . 0.000 AGP O3P O . 0.000 AGP H11 H . 0.000 AGP H12 H . 0.000 AGP HO1 H . 0.000 AGP H2 H . 0.000 AGP HN21 H . 0.000 AGP HN22 H . 0.000 AGP H3 H . 0.000 AGP HO3 H . 0.000 AGP H4 H . 0.000 AGP HO4 H . 0.000 AGP H5 H . 0.000 AGP HO5 H . 0.000 AGP H61 H . 0.000 AGP H62 H . 0.000 AGP HOP2 H . 0.000 AGP HOP3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type AGP C1 C2 single AGP C1 O1 single AGP C1 H11 single AGP C1 H12 single AGP O1 HO1 single AGP C2 C3 single AGP C2 N2 single AGP C2 H2 single AGP N2 HN21 single AGP N2 HN22 single AGP C3 C4 single AGP C3 O3 single AGP C3 H3 single AGP O3 HO3 single AGP C4 C5 single AGP C4 O4 single AGP C4 H4 single AGP O4 HO4 single AGP C5 C6 single AGP C5 O5 single AGP C5 H5 single AGP O5 HO5 single AGP C6 O6 single AGP C6 H61 single AGP C6 H62 single AGP O6 P single AGP P O1P double AGP P O2P single AGP P O3P single AGP O2P HOP2 single AGP O3P HOP3 single # data_comp_AGS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AGS PG P . 0.000 AGS S1G S . 0.000 AGS O2G O . 0.000 AGS O3G O . 0.000 AGS PB P . 0.000 AGS O1B O . 0.000 AGS O2B O . 0.000 AGS O3B O . 0.000 AGS PA P . 0.000 AGS O1A O . 0.000 AGS O2A O . 0.000 AGS O3A O . 0.000 AGS O5* O . 0.000 AGS C5* C . 0.000 AGS C4* C . 0.000 AGS O4* O . 0.000 AGS C3* C . 0.000 AGS O3* O . 0.000 AGS C2* C . 0.000 AGS O2* O . 0.000 AGS C1* C . 0.000 AGS N9 N . 0.000 AGS C8 C . 0.000 AGS N7 N . 0.000 AGS C5 C . 0.000 AGS C6 C . 0.000 AGS N6 N . 0.000 AGS N1 N . 0.000 AGS C2 C . 0.000 AGS N3 N . 0.000 AGS C4 C . 0.000 AGS HOG2 H . 0.000 AGS HOB2 H . 0.000 AGS HOA2 H . 0.000 AGS HSG H . 0.000 AGS H5*1 H . 0.000 AGS H5*2 H . 0.000 AGS H4* H . 0.000 AGS H3* H . 0.000 AGS HO3* H . 0.000 AGS H2* H . 0.000 AGS HO2* H . 0.000 AGS H1* H . 0.000 AGS H8 H . 0.000 AGS H2 H . 0.000 AGS HN61 H . 0.000 AGS HN62 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type AGS PG O3B single AGS PG S1G single AGS PG O2G single AGS PG O3G double AGS S1G HSG single AGS O2G HOG2 single AGS PB O1B double AGS PB O2B single AGS PB O3B single AGS PB O3A single AGS O2B HOB2 single AGS PA O1A double AGS PA O2A single AGS PA O3A single AGS PA O5* single AGS O2A HOA2 single AGS O5* C5* single AGS C5* C4* single AGS C5* H5*1 single AGS C5* H5*2 single AGS C4* O4* single AGS C4* C3* single AGS C4* H4* single AGS O4* C1* single AGS C3* O3* single AGS C3* C2* single AGS C3* H3* single AGS O3* HO3* single AGS C2* O2* single AGS C2* C1* single AGS C2* H2* single AGS O2* HO2* single AGS C1* N9 single AGS C1* H1* single AGS N9 C8 single AGS N9 C4 single AGS C8 N7 double AGS C8 H8 single AGS N7 C5 single AGS C5 C6 single AGS C5 C4 double AGS C6 N6 single AGS C6 N1 double AGS N6 HN61 single AGS N6 HN62 single AGS N1 C2 single AGS C2 N3 double AGS C2 H2 single AGS N3 C4 single # data_comp_AGU # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AGU C C . 0.000 AGU N1 N . 0.000 AGU N2 N . 0.000 AGU N3 N . 0.000 AGU N4 N . 0.000 AGU HN1 H . 0.000 AGU HN21 H . 0.000 AGU HN22 H . 0.000 AGU HN3 H . 0.000 AGU HN41 H . 0.000 AGU HN42 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type AGU C N1 double AGU C N2 single AGU C N3 single AGU N1 HN1 single AGU N2 HN21 single AGU N2 HN22 single AGU N3 N4 single AGU N3 HN3 single AGU N4 HN41 single AGU N4 HN42 single # data_comp_AH0 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AH0 C1 C . 0.000 AH0 C2 C . 0.000 AH0 N2 N . 0.000 AH0 C7 C . 0.000 AH0 O7 O . 0.000 AH0 C8 C . 0.000 AH0 C3 C . 0.000 AH0 O3 O . 0.000 AH0 C4 C . 0.000 AH0 O4 O . 0.000 AH0 C5 C . 0.000 AH0 O5 O . 0.000 AH0 C6 C . 0.000 AH0 O6 O . 0.000 AH0 CA C . 0.000 AH0 CB C . 0.000 AH0 C C . 0.000 AH0 O O . 0.000 AH0 OXT O . 0.000 AH0 HXT H . 0.000 AH0 HO4 H . 0.000 AH0 H1 H . 0.000 AH0 H2 H . 0.000 AH0 H3 H . 0.000 AH0 H4 H . 0.000 AH0 H5 H . 0.000 AH0 H61 H . 0.000 AH0 H62 H . 0.000 AH0 HN2 H . 0.000 AH0 H81 H . 0.000 AH0 H82 H . 0.000 AH0 H83 H . 0.000 AH0 HB1 H . 0.000 AH0 HB2 H . 0.000 AH0 HB3 H . 0.000 AH0 HA H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type AH0 C1 C2 single AH0 C1 O5 single AH0 C1 O6 single AH0 C1 H1 single AH0 C2 N2 single AH0 C2 C3 single AH0 C2 H2 single AH0 N2 C7 single AH0 N2 HN2 single AH0 C7 O7 double AH0 C7 C8 single AH0 C8 H81 single AH0 C8 H82 single AH0 C8 H83 single AH0 C3 O3 single AH0 C3 C4 single AH0 C3 H3 single AH0 O3 CA single AH0 C4 O4 single AH0 C4 C5 single AH0 C4 H4 single AH0 O4 HO4 single AH0 C5 O5 single AH0 C5 C6 single AH0 C5 H5 single AH0 C6 O6 single AH0 C6 H61 single AH0 C6 H62 single AH0 CA CB single AH0 CA C single AH0 CA HA single AH0 CB HB1 single AH0 CB HB2 single AH0 CB HB3 single AH0 C O double AH0 C OXT single AH0 OXT HXT single # data_comp_AH1 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AH1 N01 N . 0.000 AH1 C02 C . 0.000 AH1 N03 N . 0.000 AH1 C04 C . 0.000 AH1 C05 C . 0.000 AH1 C06 C . 0.000 AH1 C07 C . 0.000 AH1 C08 C . 0.000 AH1 C09 C . 0.000 AH1 C10 C . 0.000 AH1 C11 C . 0.000 AH1 C12 C . 0.000 AH1 C13 C . 0.000 AH1 C14 C . 0.000 AH1 O15 O . 0.000 AH1 C16 C . 0.000 AH1 C17 C . 0.000 AH1 C18 C . 0.000 AH1 C19 C . 0.000 AH1 C20 C . 0.000 AH1 C21 C . 0.000 AH1 C22 C . 0.000 AH1 C23 C . 0.000 AH1 O24 O . 0.000 AH1 C25 C . 0.000 AH1 C26 C . 0.000 AH1 C27 C . 0.000 AH1 C28 C . 0.000 AH1 C29 C . 0.000 AH1 C30 C . 0.000 AH1 O31 O . 0.000 AH1 O32 O . 0.000 AH1 C33 C . 0.000 AH1 O34 O . 0.000 AH1 C35 C . 0.000 AH1 C36 C . 0.000 AH1 C37 C . 0.000 AH1 C38 C . 0.000 AH1 C39 C . 0.000 AH1 C40 C . 0.000 AH1 H04 H . 0.000 AH1 H05 H . 0.000 AH1 H06 H . 0.000 AH1 H07 H . 0.000 AH1 H081 H . 0.000 AH1 H082 H . 0.000 AH1 H10 H . 0.000 AH1 H11 H . 0.000 AH1 H12 H . 0.000 AH1 H13 H . 0.000 AH1 H14 H . 0.000 AH1 H161 H . 0.000 AH1 H162 H . 0.000 AH1 H18 H . 0.000 AH1 H19 H . 0.000 AH1 H20 H . 0.000 AH1 H21 H . 0.000 AH1 H22 H . 0.000 AH1 H231 H . 0.000 AH1 H232 H . 0.000 AH1 H26 H . 0.000 AH1 H27 H . 0.000 AH1 H28 H . 0.000 AH1 H29 H . 0.000 AH1 H30 H . 0.000 AH1 HO1 H . 0.000 AH1 HO2 H . 0.000 AH1 H331 H . 0.000 AH1 H332 H . 0.000 AH1 H36 H . 0.000 AH1 H37 H . 0.000 AH1 H38 H . 0.000 AH1 H39 H . 0.000 AH1 H40 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type AH1 N01 C02 single AH1 N01 C07 single AH1 N01 C08 single AH1 C02 N03 single AH1 C02 O15 double AH1 N03 C04 single AH1 N03 C16 single AH1 C04 C05 single AH1 C04 C23 single AH1 C04 H04 single AH1 C05 C06 single AH1 C05 O31 single AH1 C05 H05 single AH1 C06 C07 single AH1 C06 O32 single AH1 C06 H06 single AH1 C07 C33 single AH1 C07 H07 single AH1 C08 C09 single AH1 C08 H081 single AH1 C08 H082 single AH1 C09 C10 double AH1 C09 C14 single AH1 C10 C11 single AH1 C10 H10 single AH1 C11 C12 double AH1 C11 H11 single AH1 C12 C13 single AH1 C12 H12 single AH1 C13 C14 double AH1 C13 H13 single AH1 C14 H14 single AH1 C16 C17 single AH1 C16 H161 single AH1 C16 H162 single AH1 C17 C18 double AH1 C17 C22 single AH1 C18 C19 single AH1 C18 H18 single AH1 C19 C20 double AH1 C19 H19 single AH1 C20 C21 single AH1 C20 H20 single AH1 C21 C22 double AH1 C21 H21 single AH1 C22 H22 single AH1 C23 O24 single AH1 C23 H231 single AH1 C23 H232 single AH1 O24 C25 single AH1 C25 C26 double AH1 C25 C30 single AH1 C26 C27 single AH1 C26 H26 single AH1 C27 C28 double AH1 C27 H27 single AH1 C28 C29 single AH1 C28 H28 single AH1 C29 C30 double AH1 C29 H29 single AH1 C30 H30 single AH1 O31 HO1 single AH1 O32 HO2 single AH1 C33 O34 single AH1 C33 H331 single AH1 C33 H332 single AH1 O34 C35 single AH1 C35 C36 double AH1 C35 C40 single AH1 C36 C37 single AH1 C36 H36 single AH1 C37 C38 double AH1 C37 H37 single AH1 C38 C39 single AH1 C38 H38 single AH1 C39 C40 double AH1 C39 H39 single AH1 C40 H40 single # data_comp_AHA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AHA C1 C . 0.000 AHA C2 C . 0.000 AHA C3 C . 0.000 AHA C4 C . 0.000 AHA C5 C . 0.000 AHA C6 C . 0.000 AHA N N . 0.000 AHA O1 O . 0.000 AHA O2 O . 0.000 AHA H21 H . 0.000 AHA H22 H . 0.000 AHA H31 H . 0.000 AHA H32 H . 0.000 AHA H41 H . 0.000 AHA H42 H . 0.000 AHA H51 H . 0.000 AHA H52 H . 0.000 AHA H61 H . 0.000 AHA H62 H . 0.000 AHA HN1 H . 0.000 AHA HN2 H . 0.000 AHA HO2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type AHA C1 C2 single AHA C1 O1 double AHA C1 O2 single AHA C2 C3 single AHA C2 H21 single AHA C2 H22 single AHA C3 C4 single AHA C3 H31 single AHA C3 H32 single AHA C4 C5 single AHA C4 H41 single AHA C4 H42 single AHA C5 C6 single AHA C5 H51 single AHA C5 H52 single AHA C6 N single AHA C6 H61 single AHA C6 H62 single AHA N HN1 single AHA N HN2 single AHA O2 HO2 single # data_comp_AHB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AHB N N . 0.000 AHB CA C . 0.000 AHB CB C . 0.000 AHB OB O . 0.000 AHB CG C . 0.000 AHB OD1 O . 0.000 AHB ND2 N . 0.000 AHB C C . 0.000 AHB O O . 0.000 AHB OXT O . 0.000 AHB HN1 H . 0.000 AHB HN2 H . 0.000 AHB HA H . 0.000 AHB HB H . 0.000 AHB HOB H . 0.000 AHB HND1 H . 0.000 AHB HND2 H . 0.000 AHB HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type AHB N CA single AHB N HN1 single AHB N HN2 single AHB CA CB single AHB CA C single AHB CA HA single AHB CB CG single AHB CB OB single AHB CB HB single AHB OB HOB single AHB CG OD1 double AHB CG ND2 single AHB ND2 HND1 single AHB ND2 HND2 single AHB C O double AHB C OXT single AHB OXT HXT single # data_comp_AHC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AHC CA C . 0.000 AHC C C . 0.000 AHC OT1 O . 0.000 AHC OT2 O . 0.000 AHC CB C . 0.000 AHC CG C . 0.000 AHC CD1 C . 0.000 AHC CD2 C . 0.000 AHC CE1 C . 0.000 AHC CE2 C . 0.000 AHC CZ C . 0.000 AHC NH N . 0.000 AHC HA1 H . 0.000 AHC HA2 H . 0.000 AHC HO2 H . 0.000 AHC HB1 H . 0.000 AHC HB2 H . 0.000 AHC HD1 H . 0.000 AHC HD2 H . 0.000 AHC HE1 H . 0.000 AHC HE2 H . 0.000 AHC HNH1 H . 0.000 AHC HNH2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type AHC CA C single AHC CA CB single AHC CA HA1 single AHC CA HA2 single AHC C OT1 double AHC C OT2 single AHC OT2 HO2 single AHC CB CG single AHC CB HB1 single AHC CB HB2 single AHC CG CD1 double AHC CG CD2 single AHC CD1 CE1 single AHC CD1 HD1 single AHC CD2 CE2 double AHC CD2 HD2 single AHC CE1 CZ double AHC CE1 HE1 single AHC CE2 CZ single AHC CE2 HE2 single AHC CZ NH single AHC NH HNH1 single AHC NH HNH2 single # data_comp_AHH # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AHH N N . 0.000 AHH CA C . 0.000 AHH CB C . 0.000 AHH CG C . 0.000 AHH O1 O . 0.000 AHH O2 O . 0.000 AHH CD C . 0.000 AHH CE C . 0.000 AHH C1 C . 0.000 AHH C2 C . 0.000 AHH O3 O . 0.000 AHH HCE1 H . 0.000 AHH HCE2 H . 0.000 AHH HCE3 H . 0.000 AHH HCD1 H . 0.000 AHH HCD2 H . 0.000 AHH HCG1 H . 0.000 AHH HCG2 H . 0.000 AHH HCB1 H . 0.000 AHH HCB2 H . 0.000 AHH HCA1 H . 0.000 AHH HN1 H . 0.000 AHH HN2 H . 0.000 AHH HC11 H . 0.000 AHH HO11 H . 0.000 AHH HO31 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type AHH N CA single AHH N HN1 single AHH N HN2 single AHH CA CB single AHH CA C1 single AHH CA HCA1 single AHH CB CG single AHH CB HCB1 single AHH CB HCB2 single AHH CG CD single AHH CG HCG1 single AHH CG HCG2 single AHH O1 C1 single AHH O1 HO11 single AHH O2 C2 double AHH CD CE single AHH CD HCD1 single AHH CD HCD2 single AHH CE HCE1 single AHH CE HCE2 single AHH CE HCE3 single AHH C1 C2 single AHH C1 HC11 single AHH C2 O3 single AHH O3 HO31 single # data_comp_AHM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AHM P1 P . 0.000 AHM O1P O . 0.000 AHM O2P O . 0.000 AHM O3P O . 0.000 AHM O1 O . 0.000 AHM C1 C . 0.000 AHM C2 C . 0.000 AHM C3 C . 0.000 AHM O3 O . 0.000 AHM C4 C . 0.000 AHM O4 O . 0.000 AHM C5 C . 0.000 AHM O5 O . 0.000 AHM C6 C . 0.000 AHM O6 O . 0.000 AHM P2 P . 0.000 AHM O4P O . 0.000 AHM O5P O . 0.000 AHM O6P O . 0.000 AHM H11 H . 0.000 AHM H12 H . 0.000 AHM H2 H . 0.000 AHM H3 H . 0.000 AHM H4 H . 0.000 AHM H5 H . 0.000 AHM H61 H . 0.000 AHM H62 H . 0.000 AHM HO3 H . 0.000 AHM HO4 H . 0.000 AHM HOP2 H . 0.000 AHM HOP3 H . 0.000 AHM HOP5 H . 0.000 AHM HOP6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type AHM P1 O1P double AHM P1 O2P single AHM P1 O3P single AHM P1 O1 single AHM O2P HOP2 single AHM O3P HOP3 single AHM O1 C1 single AHM C1 C2 single AHM C1 H11 single AHM C1 H12 single AHM C2 C3 single AHM C2 O5 single AHM C2 H2 single AHM C3 C4 single AHM C3 O3 single AHM C3 H3 single AHM O3 HO3 single AHM C4 C5 single AHM C4 O4 single AHM C4 H4 single AHM O4 HO4 single AHM C5 C6 single AHM C5 O5 single AHM C5 H5 single AHM C6 O6 single AHM C6 H61 single AHM C6 H62 single AHM O6 P2 single AHM P2 O4P double AHM P2 O5P single AHM P2 O6P single AHM O5P HOP5 single AHM O6P HOP6 single # data_comp_AHS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AHS N N . 0.000 AHS CA C . 0.000 AHS CB C . 0.000 AHS CG C . 0.000 AHS CD1 C . 0.000 AHS CD2 C . 0.000 AHS CE1 C . 0.000 AHS CE2 C . 0.000 AHS CZ C . 0.000 AHS CH C . 0.000 AHS OH O . 0.000 AHS CM C . 0.000 AHS N1 N . 0.000 AHS CB2 C . 0.000 AHS CG2 C . 0.000 AHS CD3 C . 0.000 AHS CD4 C . 0.000 AHS C C . 0.000 AHS O O . 0.000 AHS OXT O . 0.000 AHS HN1 H . 0.000 AHS HN2 H . 0.000 AHS HA H . 0.000 AHS HB1 H . 0.000 AHS HB2 H . 0.000 AHS HG H . 0.000 AHS HD11 H . 0.000 AHS HD12 H . 0.000 AHS HD21 H . 0.000 AHS HD22 H . 0.000 AHS HE11 H . 0.000 AHS HE12 H . 0.000 AHS HE21 H . 0.000 AHS HE22 H . 0.000 AHS HZ1 H . 0.000 AHS HZ2 H . 0.000 AHS HH H . 0.000 AHS HO H . 0.000 AHS HM1 H . 0.000 AHS HM2 H . 0.000 AHS HB21 H . 0.000 AHS HB22 H . 0.000 AHS HG2 H . 0.000 AHS HD31 H . 0.000 AHS HD32 H . 0.000 AHS HD33 H . 0.000 AHS HD41 H . 0.000 AHS HD42 H . 0.000 AHS HD43 H . 0.000 AHS HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type AHS N CA single AHS N HN1 single AHS N HN2 single AHS CA CB single AHS CA CH single AHS CA HA single AHS CB CG single AHS CB HB1 single AHS CB HB2 single AHS CG CD1 single AHS CG CD2 single AHS CG HG single AHS CD1 CE1 single AHS CD1 HD11 single AHS CD1 HD12 single AHS CD2 CE2 single AHS CD2 HD21 single AHS CD2 HD22 single AHS CE1 CZ single AHS CE1 HE11 single AHS CE1 HE12 single AHS CE2 CZ single AHS CE2 HE21 single AHS CE2 HE22 single AHS CZ HZ1 single AHS CZ HZ2 single AHS CH OH single AHS CH CM single AHS CH HH single AHS OH HO single AHS CM N1 single AHS CM HM1 single AHS CM HM2 single AHS N1 C single AHS N1 CB2 single AHS CB2 CG2 single AHS CB2 HB21 single AHS CB2 HB22 single AHS CG2 CD3 single AHS CG2 CD4 single AHS CG2 HG2 single AHS CD3 HD31 single AHS CD3 HD32 single AHS CD3 HD33 single AHS CD4 HD41 single AHS CD4 HD42 single AHS CD4 HD43 single AHS C O double AHS C OXT single AHS OXT HXT single # data_comp_AHU # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AHU C4* C . 0.000 AHU C7* C . 0.000 AHU O7* O . 0.000 AHU O5* O . 0.000 AHU C6* C . 0.000 AHU C1* C . 0.000 AHU C2* C . 0.000 AHU C3* C . 0.000 AHU O3* O . 0.000 AHU N1 N . 0.000 AHU C6 C . 0.000 AHU C2 C . 0.000 AHU O2 O . 0.000 AHU N3 N . 0.000 AHU C4 C . 0.000 AHU O4 O . 0.000 AHU C5 C . 0.000 AHU I I . 0.000 AHU H4* H . 0.000 AHU H7*1 H . 0.000 AHU H7*2 H . 0.000 AHU HO*7 H . 0.000 AHU H6*1 H . 0.000 AHU H6*2 H . 0.000 AHU H1* H . 0.000 AHU H2*1 H . 0.000 AHU H2*2 H . 0.000 AHU H3* H . 0.000 AHU HO*3 H . 0.000 AHU H6 H . 0.000 AHU HN3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type AHU C4* C7* single AHU C4* O5* single AHU C4* C3* single AHU C4* H4* single AHU C7* O7* single AHU C7* H7*1 single AHU C7* H7*2 single AHU O7* HO*7 single AHU O5* C6* single AHU C6* C1* single AHU C6* H6*1 single AHU C6* H6*2 single AHU C1* C2* single AHU C1* N1 single AHU C1* H1* single AHU C2* C3* single AHU C2* H2*1 single AHU C2* H2*2 single AHU C3* O3* single AHU C3* H3* single AHU O3* HO*3 single AHU N1 C6 single AHU N1 C2 single AHU C6 C5 double AHU C6 H6 single AHU C2 O2 double AHU C2 N3 single AHU N3 C4 single AHU N3 HN3 single AHU C4 O4 double AHU C4 C5 single AHU C5 I single # data_comp_AHX # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AHX N10 N . 0.000 AHX CA C . 0.000 AHX CB C . 0.000 AHX OG O . 0.000 AHX C9 C . 0.000 AHX O9 O . 0.000 AHX N8 N . 0.000 AHX PA P . 0.000 AHX O1A O . 0.000 AHX O2A O . 0.000 AHX O3A O . 0.000 AHX O5* O . 0.000 AHX C5* C . 0.000 AHX C4* C . 0.000 AHX O4* O . 0.000 AHX C3* C . 0.000 AHX O3* O . 0.000 AHX C2* C . 0.000 AHX O2* O . 0.000 AHX C1* C . 0.000 AHX N9 N . 0.000 AHX C8 C . 0.000 AHX N7 N . 0.000 AHX C5 C . 0.000 AHX C6 C . 0.000 AHX N6 N . 0.000 AHX N1 N . 0.000 AHX C2 C . 0.000 AHX N3 N . 0.000 AHX C4 C . 0.000 AHX H2 H . 0.000 AHX H8 H . 0.000 AHX HN61 H . 0.000 AHX HN62 H . 0.000 AHX H1* H . 0.000 AHX H2* H . 0.000 AHX HO2* H . 0.000 AHX H3* H . 0.000 AHX HO3* H . 0.000 AHX H4* H . 0.000 AHX H5*1 H . 0.000 AHX H5*2 H . 0.000 AHX HOA2 H . 0.000 AHX HN8 H . 0.000 AHX HA H . 0.000 AHX HB1 H . 0.000 AHX HB2 H . 0.000 AHX HOG H . 0.000 AHX HN11 H . 0.000 AHX HN12 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type AHX N10 CA single AHX N10 HN11 single AHX N10 HN12 single AHX CA CB single AHX CA C9 single AHX CA HA single AHX CB OG single AHX CB HB1 single AHX CB HB2 single AHX OG HOG single AHX C9 N8 single AHX C9 O9 double AHX N8 O3A single AHX N8 HN8 single AHX PA O1A double AHX PA O2A single AHX PA O3A single AHX PA O5* single AHX O2A HOA2 single AHX O5* C5* single AHX C5* C4* single AHX C5* H5*1 single AHX C5* H5*2 single AHX C4* O4* single AHX C4* C3* single AHX C4* H4* single AHX O4* C1* single AHX C3* O3* single AHX C3* C2* single AHX C3* H3* single AHX O3* HO3* single AHX C2* O2* single AHX C2* C1* single AHX C2* H2* single AHX O2* HO2* single AHX C1* N9 single AHX C1* H1* single AHX N9 C8 single AHX N9 C4 single AHX C8 N7 double AHX C8 H8 single AHX N7 C5 single AHX C5 C6 single AHX C5 C4 double AHX C6 N6 single AHX C6 N1 double AHX N6 HN61 single AHX N6 HN62 single AHX N1 C2 single AHX C2 N3 double AHX C2 H2 single AHX N3 C4 single # data_comp_AIB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AIB N N . 0.000 AIB CA C . 0.000 AIB C C . 0.000 AIB O1 O . 0.000 AIB O2 O . 0.000 AIB CB1 C . 0.000 AIB CB2 C . 0.000 AIB HN1 H . 0.000 AIB HN2 H . 0.000 AIB HO2 H . 0.000 AIB HB11 H . 0.000 AIB HB12 H . 0.000 AIB HB13 H . 0.000 AIB HB21 H . 0.000 AIB HB22 H . 0.000 AIB HB23 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type AIB N CA single AIB N HN1 single AIB N HN2 single AIB CA C single AIB CA CB1 single AIB CA CB2 single AIB C O1 double AIB C O2 single AIB O2 HO2 single AIB CB1 HB11 single AIB CB1 HB12 single AIB CB1 HB13 single AIB CB2 HB21 single AIB CB2 HB22 single AIB CB2 HB23 single # data_comp_AIP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AIP C4 C . 0.000 AIP C5 C . 0.000 AIP C6 C . 0.000 AIP C7 C . 0.000 AIP C8 C . 0.000 AIP C9 C . 0.000 AIP C10 C . 0.000 AIP C11 C . 0.000 AIP C12 C . 0.000 AIP C13 C . 0.000 AIP C14 C . 0.000 AIP C16 C . 0.000 AIP C17 C . 0.000 AIP C18 C . 0.000 AIP C19 C . 0.000 AIP C20 C . 0.000 AIP C21 C . 0.000 AIP C22 C . 0.000 AIP C23 C . 0.000 AIP C24 C . 0.000 AIP C25 C . 0.000 AIP C26 C . 0.000 AIP C27 C . 0.000 AIP C28 C . 0.000 AIP C29 C . 0.000 AIP C30 C . 0.000 AIP C31 C . 0.000 AIP N1 N . 0.000 AIP N2 N . 0.000 AIP N3 N . 0.000 AIP N4 N . 0.000 AIP N5 N . 0.000 AIP N6 N . 0.000 AIP N7 N . 0.000 AIP N8 N . 0.000 AIP N9 N . 0.000 AIP N10 N . 0.000 AIP O1 O . 0.000 AIP O2 O . 0.000 AIP O3 O . 0.000 AIP O4 O . 0.000 AIP O5 O . 0.000 AIP O6 O . 0.000 AIP H51 H . 0.000 AIP H52 H . 0.000 AIP H61 H . 0.000 AIP H62 H . 0.000 AIP H71 H . 0.000 AIP H72 H . 0.000 AIP H8 H . 0.000 AIP H9 H . 0.000 AIP H11 H . 0.000 AIP H12 H . 0.000 AIP H131 H . 0.000 AIP H132 H . 0.000 AIP H133 H . 0.000 AIP H141 H . 0.000 AIP H142 H . 0.000 AIP H143 H . 0.000 AIP H17 H . 0.000 AIP H181 H . 0.000 AIP H182 H . 0.000 AIP H191 H . 0.000 AIP H192 H . 0.000 AIP H201 H . 0.000 AIP H202 H . 0.000 AIP H23 H . 0.000 AIP H251 H . 0.000 AIP H252 H . 0.000 AIP H27 H . 0.000 AIP H28 H . 0.000 AIP H29 H . 0.000 AIP H30 H . 0.000 AIP H31 H . 0.000 AIP HN1 H . 0.000 AIP HN2 H . 0.000 AIP HN3 H . 0.000 AIP HN41 H . 0.000 AIP HN42 H . 0.000 AIP HN5 H . 0.000 AIP HN6 H . 0.000 AIP HN7 H . 0.000 AIP HN8 H . 0.000 AIP HN91 H . 0.000 AIP HN92 H . 0.000 AIP HN0 H . 0.000 AIP HO6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type AIP C4 N8 single AIP C4 N9 single AIP C4 N10 double AIP C5 C6 single AIP C5 N8 single AIP C5 H51 single AIP C5 H52 single AIP C6 C7 single AIP C6 H61 single AIP C6 H62 single AIP C7 C8 single AIP C7 H71 single AIP C7 H72 single AIP C8 C9 single AIP C8 N1 single AIP C8 H8 single AIP C9 O1 double AIP C9 H9 single AIP C10 C11 single AIP C10 N1 single AIP C10 O2 double AIP C11 C12 single AIP C11 N2 single AIP C11 H11 single AIP C12 C13 single AIP C12 C14 single AIP C12 H12 single AIP C13 H131 single AIP C13 H132 single AIP C13 H133 single AIP C14 H141 single AIP C14 H142 single AIP C14 H143 single AIP C16 C17 single AIP C16 N2 single AIP C16 O3 double AIP C17 C18 single AIP C17 N6 single AIP C17 H17 single AIP C18 C19 single AIP C18 H181 single AIP C18 H182 single AIP C19 C20 single AIP C19 H191 single AIP C19 H192 single AIP C20 N3 single AIP C20 H201 single AIP C20 H202 single AIP C21 N3 single AIP C21 N4 single AIP C21 N5 double AIP C22 N6 single AIP C22 N7 single AIP C22 O4 double AIP C23 C24 single AIP C23 C25 single AIP C23 N7 single AIP C23 H23 single AIP C24 O5 double AIP C24 O6 single AIP C25 C26 single AIP C25 H251 single AIP C25 H252 single AIP C26 C27 double AIP C26 C31 single AIP C27 C28 single AIP C27 H27 single AIP C28 C29 double AIP C28 H28 single AIP C29 C30 single AIP C29 H29 single AIP C30 C31 double AIP C30 H30 single AIP C31 H31 single AIP N1 HN1 single AIP N2 HN2 single AIP N3 HN3 single AIP N4 HN41 single AIP N4 HN42 single AIP N5 HN5 single AIP N6 HN6 single AIP N7 HN7 single AIP N8 HN8 single AIP N9 HN91 single AIP N9 HN92 single AIP N10 HN0 single AIP O6 HO6 single # data_comp_AIR # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AIR N1 N . 0.000 AIR C2 C . 0.000 AIR N3 N . 0.000 AIR C4 C . 0.000 AIR C5 C . 0.000 AIR N6 N . 0.000 AIR 'C1'' C . 0.000 AIR 'C2'' C . 0.000 AIR 'C3'' C . 0.000 AIR 'C4'' C . 0.000 AIR 'O4'' O . 0.000 AIR 'O2'' O . 0.000 AIR 'O3'' O . 0.000 AIR 'C5'' C . 0.000 AIR 'O5'' O . 0.000 AIR P P . 0.000 AIR O6 O . 0.000 AIR O7 O . 0.000 AIR O8 O . 0.000 AIR HO6 H . 0.000 AIR HO7 H . 0.000 AIR HC51 H . 0.000 AIR HC52 H . 0.000 AIR 'HC4'' H . 0.000 AIR 'HC3'' H . 0.000 AIR 'HO'3' H . 0.000 AIR 'HC2'' H . 0.000 AIR 'HO'2' H . 0.000 AIR 'HC1'' H . 0.000 AIR HC2 H . 0.000 AIR HC4 H . 0.000 AIR HN61 H . 0.000 AIR HN62 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type AIR N1 C2 single AIR N1 C5 single AIR N1 'C1'' single AIR C2 N3 double AIR C2 HC2 single AIR N3 C4 single AIR C4 C5 double AIR C4 HC4 single AIR C5 N6 single AIR N6 HN61 single AIR N6 HN62 single AIR 'C1'' 'C2'' single AIR 'C1'' 'O4'' single AIR 'C1'' 'HC1'' single AIR 'C2'' 'C3'' single AIR 'C2'' 'O2'' single AIR 'C2'' 'HC2'' single AIR 'C3'' 'C4'' single AIR 'C3'' 'O3'' single AIR 'C3'' 'HC3'' single AIR 'C4'' 'O4'' single AIR 'C4'' 'C5'' single AIR 'C4'' 'HC4'' single AIR 'O2'' 'HO'2' single AIR 'O3'' 'HO'3' single AIR 'C5'' 'O5'' single AIR 'C5'' HC51 single AIR 'C5'' HC52 single AIR 'O5'' P single AIR P O6 single AIR P O7 single AIR P O8 double AIR O6 HO6 single AIR O7 HO7 single # data_comp_AJ3 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AJ3 S5 S . 0.000 AJ3 C6B C . 0.000 AJ3 C7 C . 0.000 AJ3 C8B C . 0.000 AJ3 S9 S . 0.000 AJ3 C10 C . 0.000 AJ3 C11 C . 0.000 AJ3 C12 C . 0.000 AJ3 O13 O . 0.000 AJ3 H6B H . 0.000 AJ3 H7 H . 0.000 AJ3 H8B1 H . 0.000 AJ3 H8B2 H . 0.000 AJ3 H101 H . 0.000 AJ3 H102 H . 0.000 AJ3 H11 H . 0.000 AJ3 H121 H . 0.000 AJ3 H122 H . 0.000 AJ3 HS5 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type AJ3 S5 C6B single AJ3 S5 HS5 single AJ3 C6B C7 double AJ3 C6B H6B single AJ3 C7 C8B single AJ3 C7 H7 single AJ3 C8B S9 single AJ3 C8B H8B1 single AJ3 C8B H8B2 single AJ3 S9 C10 single AJ3 S9 O13 double AJ3 C10 C11 single AJ3 C10 H101 single AJ3 C10 H102 single AJ3 C11 C12 double AJ3 C11 H11 single AJ3 C12 H121 single AJ3 C12 H122 single # data_comp_AKG # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AKG C1 C . 0.000 AKG O1 O . 0.000 AKG O2 O . 0.000 AKG C2 C . 0.000 AKG O5 O . 0.000 AKG C3 C . 0.000 AKG C4 C . 0.000 AKG C5 C . 0.000 AKG O3 O . 0.000 AKG O4 O . 0.000 AKG HO2 H . 0.000 AKG H31 H . 0.000 AKG H32 H . 0.000 AKG H41 H . 0.000 AKG H42 H . 0.000 AKG HO4 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type AKG C1 C2 single AKG C1 O1 double AKG C1 O2 single AKG O2 HO2 single AKG C2 C3 single AKG C2 O5 double AKG C3 C4 single AKG C3 H31 single AKG C3 H32 single AKG C4 C5 single AKG C4 H41 single AKG C4 H42 single AKG C5 O3 double AKG C5 O4 single AKG O4 HO4 single # data_comp_AL1 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AL1 C3 C . 0.000 AL1 C9 C . 0.000 AL1 C10 C . 0.000 AL1 C19 C . 0.000 AL1 C20 C . 0.000 AL1 C21 C . 0.000 AL1 C22 C . 0.000 AL1 C24 C . 0.000 AL1 N21 N . 0.000 AL1 S1 S . 0.000 AL1 O1A O . 0.000 AL1 O2A O . 0.000 AL1 S2 S . 0.000 AL1 C6 C . 0.000 AL1 C5 C . 0.000 AL1 C4 C . 0.000 AL1 N8 N . 0.000 AL1 S7 S . 0.000 AL1 O3B O . 0.000 AL1 O4B O . 0.000 AL1 C17 C . 0.000 AL1 C18 C . 0.000 AL1 O23 O . 0.000 AL1 H91 H . 0.000 AL1 H92 H . 0.000 AL1 H101 H . 0.000 AL1 H102 H . 0.000 AL1 H241 H . 0.000 AL1 H242 H . 0.000 AL1 H243 H . 0.000 AL1 HNL1 H . 0.000 AL1 HNL2 H . 0.000 AL1 H4 H . 0.000 AL1 H19 H . 0.000 AL1 H20 H . 0.000 AL1 H22 H . 0.000 AL1 H18 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type AL1 C3 S1 single AL1 C3 S2 single AL1 C3 C4 double AL1 C9 C10 single AL1 C9 N8 single AL1 C9 H91 single AL1 C9 H92 single AL1 C10 C5 single AL1 C10 H101 single AL1 C10 H102 single AL1 C19 C20 double AL1 C19 C18 single AL1 C19 H19 single AL1 C20 C21 single AL1 C20 H20 single AL1 C21 C22 double AL1 C21 O23 single AL1 C22 C17 single AL1 C22 H22 single AL1 C24 O23 single AL1 C24 H241 single AL1 C24 H242 single AL1 C24 H243 single AL1 N21 S1 single AL1 N21 HNL1 single AL1 N21 HNL2 single AL1 S1 O1A double AL1 S1 O2A double AL1 S2 C6 single AL1 C6 C5 double AL1 C6 S7 single AL1 C5 C4 single AL1 C4 H4 single AL1 N8 S7 single AL1 N8 C17 single AL1 S7 O3B double AL1 S7 O4B double AL1 C17 C18 double AL1 C18 H18 single # data_comp_AL2 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AL2 C3 C . 0.000 AL2 O5 O . 0.000 AL2 C9 C . 0.000 AL2 C10 C . 0.000 AL2 C11 C . 0.000 AL2 C12 C . 0.000 AL2 C13 C . 0.000 AL2 C14 C . 0.000 AL2 C15 C . 0.000 AL2 C16 C . 0.000 AL2 O1A O . 0.000 AL2 O2A O . 0.000 AL2 N21 N . 0.000 AL2 S1 S . 0.000 AL2 C4 C . 0.000 AL2 C5 C . 0.000 AL2 C6 C . 0.000 AL2 S2 S . 0.000 AL2 S7 S . 0.000 AL2 O3B O . 0.000 AL2 O4B O . 0.000 AL2 N8 N . 0.000 AL2 O6 O . 0.000 AL2 C17 C . 0.000 AL2 HO5 H . 0.000 AL2 H91 H . 0.000 AL2 H92 H . 0.000 AL2 H10 H . 0.000 AL2 HNL1 H . 0.000 AL2 HNL2 H . 0.000 AL2 H4 H . 0.000 AL2 H171 H . 0.000 AL2 H172 H . 0.000 AL2 H173 H . 0.000 AL2 H12 H . 0.000 AL2 H13 H . 0.000 AL2 H15 H . 0.000 AL2 H16 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type AL2 C3 S1 single AL2 C3 C4 double AL2 C3 S2 single AL2 O5 C10 single AL2 O5 HO5 single AL2 C9 C10 single AL2 C9 N8 single AL2 C9 H91 single AL2 C9 H92 single AL2 C10 C5 single AL2 C10 H10 single AL2 C11 C12 double AL2 C11 C16 single AL2 C11 N8 single AL2 C12 C13 single AL2 C12 H12 single AL2 C13 C14 double AL2 C13 H13 single AL2 C14 C15 single AL2 C14 O6 single AL2 C15 C16 double AL2 C15 H15 single AL2 C16 H16 single AL2 O1A S1 double AL2 O2A S1 double AL2 N21 S1 single AL2 N21 HNL1 single AL2 N21 HNL2 single AL2 C4 C5 single AL2 C4 H4 single AL2 C5 C6 double AL2 C6 S2 single AL2 C6 S7 single AL2 S7 O3B double AL2 S7 O4B double AL2 S7 N8 single AL2 O6 C17 single AL2 C17 H171 single AL2 C17 H172 single AL2 C17 H173 single # data_comp_AL3 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AL3 C3 C . 0.000 AL3 O5 O . 0.000 AL3 C9 C . 0.000 AL3 C10 C . 0.000 AL3 C11 C . 0.000 AL3 C12 C . 0.000 AL3 C13 C . 0.000 AL3 C14 C . 0.000 AL3 C15 C . 0.000 AL3 O1A O . 0.000 AL3 O2A O . 0.000 AL3 N21 N . 0.000 AL3 S1 S . 0.000 AL3 C4 C . 0.000 AL3 C5 C . 0.000 AL3 C6 C . 0.000 AL3 S2 S . 0.000 AL3 S7 S . 0.000 AL3 O3B O . 0.000 AL3 O4B O . 0.000 AL3 N8 N . 0.000 AL3 S16 S . 0.000 AL3 HO5 H . 0.000 AL3 H91 H . 0.000 AL3 H92 H . 0.000 AL3 H10 H . 0.000 AL3 H111 H . 0.000 AL3 H112 H . 0.000 AL3 H13 H . 0.000 AL3 H14 H . 0.000 AL3 H15 H . 0.000 AL3 HNL1 H . 0.000 AL3 HNL2 H . 0.000 AL3 H4 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type AL3 C3 S1 single AL3 C3 C4 double AL3 C3 S2 single AL3 O5 C10 single AL3 O5 HO5 single AL3 C9 C10 single AL3 C9 N8 single AL3 C9 H91 single AL3 C9 H92 single AL3 C10 C5 single AL3 C10 H10 single AL3 C11 C12 single AL3 C11 N8 single AL3 C11 H111 single AL3 C11 H112 single AL3 C12 C13 double AL3 C12 S16 single AL3 C13 C14 single AL3 C13 H13 single AL3 C14 C15 double AL3 C14 H14 single AL3 C15 S16 single AL3 C15 H15 single AL3 O1A S1 double AL3 O2A S1 double AL3 N21 S1 single AL3 N21 HNL1 single AL3 N21 HNL2 single AL3 C4 C5 single AL3 C4 H4 single AL3 C5 C6 double AL3 C6 S2 single AL3 C6 S7 single AL3 S7 O3B double AL3 S7 O4B double AL3 S7 N8 single # data_comp_AL4 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AL4 C3 C . 0.000 AL4 C9 C . 0.000 AL4 C10 C . 0.000 AL4 C11 C . 0.000 AL4 C12 C . 0.000 AL4 C14 C . 0.000 AL4 C16 C . 0.000 AL4 O1A O . 0.000 AL4 O2A O . 0.000 AL4 N21 N . 0.000 AL4 S1 S . 0.000 AL4 C4 C . 0.000 AL4 C5 C . 0.000 AL4 C6 C . 0.000 AL4 S2 S . 0.000 AL4 S7 S . 0.000 AL4 O3B O . 0.000 AL4 O4B O . 0.000 AL4 N8 N . 0.000 AL4 N15 N . 0.000 AL4 O13 O . 0.000 AL4 C17 C . 0.000 AL4 H91 H . 0.000 AL4 H92 H . 0.000 AL4 H10 H . 0.000 AL4 H111 H . 0.000 AL4 H112 H . 0.000 AL4 H121 H . 0.000 AL4 H122 H . 0.000 AL4 H141 H . 0.000 AL4 H142 H . 0.000 AL4 H143 H . 0.000 AL4 H161 H . 0.000 AL4 H162 H . 0.000 AL4 HNL1 H . 0.000 AL4 HNL2 H . 0.000 AL4 H4 H . 0.000 AL4 HNF H . 0.000 AL4 H171 H . 0.000 AL4 H172 H . 0.000 AL4 H173 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type AL4 C3 S1 single AL4 C3 C4 double AL4 C3 S2 single AL4 C9 C10 single AL4 C9 N8 single AL4 C9 H91 single AL4 C9 H92 single AL4 C10 C5 single AL4 C10 N15 single AL4 C10 H10 single AL4 C11 C12 single AL4 C11 N8 single AL4 C11 H111 single AL4 C11 H112 single AL4 C12 O13 single AL4 C12 H121 single AL4 C12 H122 single AL4 C14 O13 single AL4 C14 H141 single AL4 C14 H142 single AL4 C14 H143 single AL4 C16 N15 single AL4 C16 C17 single AL4 C16 H161 single AL4 C16 H162 single AL4 O1A S1 double AL4 O2A S1 double AL4 N21 S1 single AL4 N21 HNL1 single AL4 N21 HNL2 single AL4 C4 C5 single AL4 C4 H4 single AL4 C5 C6 double AL4 C6 S2 single AL4 C6 S7 single AL4 S7 O3B double AL4 S7 O4B double AL4 S7 N8 single AL4 N15 HNF single AL4 C17 H171 single AL4 C17 H172 single AL4 C17 H173 single # data_comp_AL5 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AL5 C3 C . 0.000 AL5 C9 C . 0.000 AL5 C10 C . 0.000 AL5 C11 C . 0.000 AL5 C12 C . 0.000 AL5 C13 C . 0.000 AL5 C14 C . 0.000 AL5 C15 C . 0.000 AL5 C16 C . 0.000 AL5 O2A O . 0.000 AL5 O1A O . 0.000 AL5 N21 N . 0.000 AL5 S1 S . 0.000 AL5 C4 C . 0.000 AL5 C5 C . 0.000 AL5 C6 C . 0.000 AL5 S2 S . 0.000 AL5 S7 S . 0.000 AL5 O3B O . 0.000 AL5 O4B O . 0.000 AL5 N8 N . 0.000 AL5 H91 H . 0.000 AL5 H92 H . 0.000 AL5 H161 H . 0.000 AL5 H162 H . 0.000 AL5 H163 H . 0.000 AL5 HNL1 H . 0.000 AL5 HNL2 H . 0.000 AL5 H4 H . 0.000 AL5 H5 H . 0.000 AL5 HN8 H . 0.000 AL5 H11 H . 0.000 AL5 H12 H . 0.000 AL5 H14 H . 0.000 AL5 H15 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type AL5 C3 S1 single AL5 C3 C4 double AL5 C3 S2 single AL5 C9 C10 single AL5 C9 N8 single AL5 C9 H91 single AL5 C9 H92 single AL5 C10 C11 double AL5 C10 C15 single AL5 C11 C12 single AL5 C11 H11 single AL5 C12 C13 double AL5 C12 H12 single AL5 C13 C14 single AL5 C13 C16 single AL5 C14 C15 double AL5 C14 H14 single AL5 C15 H15 single AL5 C16 H161 single AL5 C16 H162 single AL5 C16 H163 single AL5 O2A S1 double AL5 O1A S1 double AL5 N21 S1 single AL5 N21 HNL1 single AL5 N21 HNL2 single AL5 C4 C5 single AL5 C4 H4 single AL5 C5 C6 double AL5 C5 H5 single AL5 C6 S2 single AL5 C6 S7 single AL5 S7 O3B double AL5 S7 O4B double AL5 S7 N8 single AL5 N8 HN8 single # data_comp_AL6 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AL6 C3 C . 0.000 AL6 O5 O . 0.000 AL6 C9 C . 0.000 AL6 C10 C . 0.000 AL6 C11 C . 0.000 AL6 C12 C . 0.000 AL6 C13 C . 0.000 AL6 C14 C . 0.000 AL6 C15 C . 0.000 AL6 C16 C . 0.000 AL6 O1A O . 0.000 AL6 O2A O . 0.000 AL6 N21 N . 0.000 AL6 S1 S . 0.000 AL6 C4 C . 0.000 AL6 C5 C . 0.000 AL6 C6 C . 0.000 AL6 S2 S . 0.000 AL6 S7 S . 0.000 AL6 O3B O . 0.000 AL6 O4B O . 0.000 AL6 N8 N . 0.000 AL6 C17 C . 0.000 AL6 H9 H . 0.000 AL6 H10 H . 0.000 AL6 HNL1 H . 0.000 AL6 HNL2 H . 0.000 AL6 H4 H . 0.000 AL6 H171 H . 0.000 AL6 H172 H . 0.000 AL6 H173 H . 0.000 AL6 H12 H . 0.000 AL6 H13 H . 0.000 AL6 H14 H . 0.000 AL6 H16 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type AL6 C3 S1 single AL6 C3 C4 double AL6 C3 S2 single AL6 O5 C15 single AL6 O5 C17 single AL6 C9 C10 double AL6 C9 N8 single AL6 C9 H9 single AL6 C10 C5 single AL6 C10 H10 single AL6 C11 C12 double AL6 C11 C16 single AL6 C11 N8 single AL6 C12 C13 single AL6 C12 H12 single AL6 C13 C14 double AL6 C13 H13 single AL6 C14 C15 single AL6 C14 H14 single AL6 C15 C16 double AL6 C16 H16 single AL6 O1A S1 double AL6 O2A S1 double AL6 N21 S1 single AL6 N21 HNL1 single AL6 N21 HNL2 single AL6 C4 C5 single AL6 C4 H4 single AL6 C5 C6 double AL6 C6 S2 single AL6 C6 S7 single AL6 S7 O3B double AL6 S7 O4B double AL6 S7 N8 single AL6 C17 H171 single AL6 C17 H172 single AL6 C17 H173 single # data_comp_AL7 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AL7 C3 C . 0.000 AL7 C9 C . 0.000 AL7 C10 C . 0.000 AL7 C16 C . 0.000 AL7 C19 C . 0.000 AL7 C20 C . 0.000 AL7 C21 C . 0.000 AL7 C22 C . 0.000 AL7 C24 C . 0.000 AL7 N21 N . 0.000 AL7 S1 S . 0.000 AL7 O1A O . 0.000 AL7 O2A O . 0.000 AL7 S2 S . 0.000 AL7 C6 C . 0.000 AL7 C5 C . 0.000 AL7 C4 C . 0.000 AL7 N8 N . 0.000 AL7 S7 S . 0.000 AL7 O3B O . 0.000 AL7 O4B O . 0.000 AL7 N15 N . 0.000 AL7 C17 C . 0.000 AL7 C18 C . 0.000 AL7 O23 O . 0.000 AL7 H91 H . 0.000 AL7 H92 H . 0.000 AL7 H10 H . 0.000 AL7 H161 H . 0.000 AL7 H162 H . 0.000 AL7 H163 H . 0.000 AL7 H241 H . 0.000 AL7 H242 H . 0.000 AL7 H243 H . 0.000 AL7 HNL1 H . 0.000 AL7 HNL2 H . 0.000 AL7 H4 H . 0.000 AL7 HNF H . 0.000 AL7 H19 H . 0.000 AL7 H20 H . 0.000 AL7 H22 H . 0.000 AL7 H18 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type AL7 C3 S1 single AL7 C3 S2 single AL7 C3 C4 double AL7 C9 C10 single AL7 C9 N8 single AL7 C9 H91 single AL7 C9 H92 single AL7 C10 C5 single AL7 C10 N15 single AL7 C10 H10 single AL7 C16 N15 single AL7 C16 H161 single AL7 C16 H162 single AL7 C16 H163 single AL7 C19 C20 double AL7 C19 C18 single AL7 C19 H19 single AL7 C20 C21 single AL7 C20 H20 single AL7 C21 C22 double AL7 C21 O23 single AL7 C22 C17 single AL7 C22 H22 single AL7 C24 O23 single AL7 C24 H241 single AL7 C24 H242 single AL7 C24 H243 single AL7 N21 S1 single AL7 N21 HNL1 single AL7 N21 HNL2 single AL7 S1 O1A double AL7 S1 O2A double AL7 S2 C6 single AL7 C6 C5 double AL7 C6 S7 single AL7 C5 C4 single AL7 C4 H4 single AL7 N8 S7 single AL7 N8 C17 single AL7 S7 O3B double AL7 S7 O4B double AL7 N15 HNF single AL7 C17 C18 double AL7 C18 H18 single # data_comp_AL8 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AL8 C3 C . 0.000 AL8 C9 C . 0.000 AL8 C10 C . 0.000 AL8 C16 C . 0.000 AL8 C19 C . 0.000 AL8 C20 C . 0.000 AL8 C21 C . 0.000 AL8 C22 C . 0.000 AL8 C24 C . 0.000 AL8 N21 N . 0.000 AL8 S1 S . 0.000 AL8 O1A O . 0.000 AL8 O2A O . 0.000 AL8 S2 S . 0.000 AL8 C6 C . 0.000 AL8 C5 C . 0.000 AL8 C4 C . 0.000 AL8 N8 N . 0.000 AL8 S7 S . 0.000 AL8 O3B O . 0.000 AL8 O4B O . 0.000 AL8 N15 N . 0.000 AL8 C17 C . 0.000 AL8 C18 C . 0.000 AL8 O23 O . 0.000 AL8 H91 H . 0.000 AL8 H92 H . 0.000 AL8 H10 H . 0.000 AL8 H161 H . 0.000 AL8 H162 H . 0.000 AL8 H163 H . 0.000 AL8 H241 H . 0.000 AL8 H242 H . 0.000 AL8 H243 H . 0.000 AL8 HNL1 H . 0.000 AL8 HNL2 H . 0.000 AL8 H4 H . 0.000 AL8 HNF H . 0.000 AL8 H19 H . 0.000 AL8 H20 H . 0.000 AL8 H22 H . 0.000 AL8 H18 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type AL8 C3 S1 single AL8 C3 S2 single AL8 C3 C4 double AL8 C9 C10 single AL8 C9 N8 single AL8 C9 H91 single AL8 C9 H92 single AL8 C10 C5 single AL8 C10 N15 single AL8 C10 H10 single AL8 C16 N15 single AL8 C16 H161 single AL8 C16 H162 single AL8 C16 H163 single AL8 C19 C20 double AL8 C19 C18 single AL8 C19 H19 single AL8 C20 C21 single AL8 C20 H20 single AL8 C21 C22 double AL8 C21 O23 single AL8 C22 C17 single AL8 C22 H22 single AL8 C24 O23 single AL8 C24 H241 single AL8 C24 H242 single AL8 C24 H243 single AL8 N21 S1 single AL8 N21 HNL1 single AL8 N21 HNL2 single AL8 S1 O1A double AL8 S1 O2A double AL8 S2 C6 single AL8 C6 C5 double AL8 C6 S7 single AL8 C5 C4 single AL8 C4 H4 single AL8 N8 S7 single AL8 N8 C17 single AL8 S7 O3B double AL8 S7 O4B double AL8 N15 HNF single AL8 C17 C18 double AL8 C18 H18 single # data_comp_AL9 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AL9 C3 C . 0.000 AL9 C9 C . 0.000 AL9 C10 C . 0.000 AL9 C11 C . 0.000 AL9 C12 C . 0.000 AL9 C13 C . 0.000 AL9 C14 C . 0.000 AL9 C15 C . 0.000 AL9 O2A O . 0.000 AL9 O1A O . 0.000 AL9 N21 N . 0.000 AL9 S1 S . 0.000 AL9 C4 C . 0.000 AL9 C5 C . 0.000 AL9 C6 C . 0.000 AL9 S2 S . 0.000 AL9 S7 S . 0.000 AL9 O3B O . 0.000 AL9 O4B O . 0.000 AL9 N8 N . 0.000 AL9 O16 O . 0.000 AL9 C17 C . 0.000 AL9 H91 H . 0.000 AL9 H92 H . 0.000 AL9 HNL1 H . 0.000 AL9 HNL2 H . 0.000 AL9 H4 H . 0.000 AL9 H5 H . 0.000 AL9 HN8 H . 0.000 AL9 H171 H . 0.000 AL9 H172 H . 0.000 AL9 H173 H . 0.000 AL9 H11 H . 0.000 AL9 H12 H . 0.000 AL9 H14 H . 0.000 AL9 H15 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type AL9 C3 S1 single AL9 C3 C4 double AL9 C3 S2 single AL9 C9 C10 single AL9 C9 N8 single AL9 C9 H91 single AL9 C9 H92 single AL9 C10 C11 double AL9 C10 C15 single AL9 C11 C12 single AL9 C11 H11 single AL9 C12 C13 double AL9 C12 H12 single AL9 C13 C14 single AL9 C13 O16 single AL9 C14 C15 double AL9 C14 H14 single AL9 C15 H15 single AL9 O2A S1 double AL9 O1A S1 double AL9 N21 S1 single AL9 N21 HNL1 single AL9 N21 HNL2 single AL9 C4 C5 single AL9 C4 H4 single AL9 C5 C6 double AL9 C5 H5 single AL9 C6 S2 single AL9 C6 S7 single AL9 S7 O3B double AL9 S7 O4B double AL9 S7 N8 single AL9 N8 HN8 single AL9 O16 C17 single AL9 C17 H171 single AL9 C17 H172 single AL9 C17 H173 single # data_comp_ALD # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ALD C1 C . 0.000 ALD C2 C . 0.000 ALD C3 C . 0.000 ALD C4 C . 0.000 ALD C5 C . 0.000 ALD C6 C . 0.000 ALD C7 C . 0.000 ALD O8 O . 0.000 ALD C9 C . 0.000 ALD N10 N . 0.000 ALD C11 C . 0.000 ALD C12 C . 0.000 ALD N13 N . 0.000 ALD C14 C . 0.000 ALD C15 C . 0.000 ALD N16 N . 0.000 ALD C17 C . 0.000 ALD C18 C . 0.000 ALD C19 C . 0.000 ALD C20 C . 0.000 ALD C21 C . 0.000 ALD C22 C . 0.000 ALD C24 C . 0.000 ALD C25 C . 0.000 ALD C26 C . 0.000 ALD C27 C . 0.000 ALD C30 C . 0.000 ALD C31 C . 0.000 ALD C32 C . 0.000 ALD C33 C . 0.000 ALD O31 O . 0.000 ALD O32 O . 0.000 ALD O33 O . 0.000 ALD O34 O . 0.000 ALD H71 H . 0.000 ALD H72 H . 0.000 ALD HNA H . 0.000 ALD H11 H . 0.000 ALD HND H . 0.000 ALD H14 H . 0.000 ALD HNG H . 0.000 ALD H17 H . 0.000 ALD H181 H . 0.000 ALD H182 H . 0.000 ALD H19 H . 0.000 ALD H201 H . 0.000 ALD H202 H . 0.000 ALD H203 H . 0.000 ALD H211 H . 0.000 ALD H212 H . 0.000 ALD H213 H . 0.000 ALD H221 H . 0.000 ALD H222 H . 0.000 ALD H241 H . 0.000 ALD H242 H . 0.000 ALD H25 H . 0.000 ALD H261 H . 0.000 ALD H262 H . 0.000 ALD H263 H . 0.000 ALD H271 H . 0.000 ALD H272 H . 0.000 ALD H273 H . 0.000 ALD H301 H . 0.000 ALD H302 H . 0.000 ALD H31 H . 0.000 ALD H321 H . 0.000 ALD H322 H . 0.000 ALD H323 H . 0.000 ALD H331 H . 0.000 ALD H332 H . 0.000 ALD H333 H . 0.000 ALD HOX H . 0.000 ALD H1 H . 0.000 ALD H2 H . 0.000 ALD H4 H . 0.000 ALD H5 H . 0.000 ALD H6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ALD C1 C2 double ALD C1 C6 single ALD C1 H1 single ALD C2 C3 single ALD C2 H2 single ALD C3 C4 double ALD C3 C7 single ALD C4 C5 single ALD C4 H4 single ALD C5 C6 double ALD C5 H5 single ALD C6 H6 single ALD C7 O8 single ALD C7 H71 single ALD C7 H72 single ALD O8 C9 single ALD C9 N10 single ALD C9 O31 double ALD N10 C11 single ALD N10 HNA single ALD C11 C12 single ALD C11 C30 single ALD C11 H11 single ALD C12 N13 single ALD C12 O32 double ALD N13 C14 single ALD N13 HND single ALD C14 C15 single ALD C14 C24 single ALD C14 H14 single ALD C15 N16 single ALD C15 O34 double ALD N16 C17 single ALD N16 HNG single ALD C17 C18 single ALD C17 C22 single ALD C17 H17 single ALD C18 C19 single ALD C18 H181 single ALD C18 H182 single ALD C19 C20 single ALD C19 C21 single ALD C19 H19 single ALD C20 H201 single ALD C20 H202 single ALD C20 H203 single ALD C21 H211 single ALD C21 H212 single ALD C21 H213 single ALD C22 O33 single ALD C22 H221 single ALD C22 H222 single ALD C24 C25 single ALD C24 H241 single ALD C24 H242 single ALD C25 C26 single ALD C25 C27 single ALD C25 H25 single ALD C26 H261 single ALD C26 H262 single ALD C26 H263 single ALD C27 H271 single ALD C27 H272 single ALD C27 H273 single ALD C30 C31 single ALD C30 H301 single ALD C30 H302 single ALD C31 C32 single ALD C31 C33 single ALD C31 H31 single ALD C32 H321 single ALD C32 H322 single ALD C32 H323 single ALD C33 H331 single ALD C33 H332 single ALD C33 H333 single ALD O33 HOX single # data_comp_ALE # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ALE C1 C . 0.000 ALE C2 C . 0.000 ALE C3 C . 0.000 ALE C4 C . 0.000 ALE C5 C . 0.000 ALE C7 C . 0.000 ALE C6 C . 0.000 ALE O1 O . 0.000 ALE O2 O . 0.000 ALE O3 O . 0.000 ALE C8 C . 0.000 ALE N1 N . 0.000 ALE C9 C . 0.000 ALE H7 H . 0.000 ALE HO1 H . 0.000 ALE HO2 H . 0.000 ALE HO3 H . 0.000 ALE H81 H . 0.000 ALE H82 H . 0.000 ALE HN1 H . 0.000 ALE H91 H . 0.000 ALE H92 H . 0.000 ALE H93 H . 0.000 ALE H2 H . 0.000 ALE H5 H . 0.000 ALE H6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ALE C1 C2 double ALE C1 C7 single ALE C1 C6 single ALE C2 C3 single ALE C2 H2 single ALE C3 C4 double ALE C3 O1 single ALE C4 C5 single ALE C4 O2 single ALE C5 C6 double ALE C5 H5 single ALE C7 O3 single ALE C7 C8 single ALE C7 H7 single ALE C6 H6 single ALE O1 HO1 single ALE O2 HO2 single ALE O3 HO3 single ALE C8 N1 single ALE C8 H81 single ALE C8 H82 single ALE N1 C9 single ALE N1 HN1 single ALE C9 H91 single ALE C9 H92 single ALE C9 H93 single # data_comp_ALG # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ALG C C . 0.000 ALG O O . 0.000 ALG CA C . 0.000 ALG CB C . 0.000 ALG CD C . 0.000 ALG NE N . 0.000 ALG CZ C . 0.000 ALG NH1 N . 0.000 ALG NH2 N . 0.000 ALG HA1 H . 0.000 ALG HA2 H . 0.000 ALG HB1 H . 0.000 ALG HB2 H . 0.000 ALG HD1 H . 0.000 ALG HD2 H . 0.000 ALG HNE H . 0.000 ALG HH1 H . 0.000 ALG HH21 H . 0.000 ALG HH22 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ALG C CA single ALG C O double ALG CA CB single ALG CA HA1 single ALG CA HA2 single ALG CB CD single ALG CB HB1 single ALG CB HB2 single ALG CD NE single ALG CD HD1 single ALG CD HD2 single ALG NE CZ single ALG NE HNE single ALG CZ NH1 double ALG CZ NH2 single ALG NH1 HH1 single ALG NH2 HH21 single ALG NH2 HH22 single # data_comp_ALL # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ALL C1* C . 0.000 ALL C2* C . 0.000 ALL C3* C . 0.000 ALL C4* C . 0.000 ALL C5* C . 0.000 ALL C6* C . 0.000 ALL O1* O . 0.000 ALL O2* O . 0.000 ALL O3* O . 0.000 ALL O4* O . 0.000 ALL O5* O . 0.000 ALL O6* O . 0.000 ALL H1* H . 0.000 ALL H2* H . 0.000 ALL H3* H . 0.000 ALL H4* H . 0.000 ALL H5* H . 0.000 ALL H6*1 H . 0.000 ALL H6*2 H . 0.000 ALL HO*1 H . 0.000 ALL HO*2 H . 0.000 ALL HO*3 H . 0.000 ALL HO*4 H . 0.000 ALL HO*6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ALL C1* C2* single ALL C1* O1* single ALL C1* O5* single ALL C1* H1* single ALL C2* C3* single ALL C2* O2* single ALL C2* H2* single ALL C3* C4* single ALL C3* O3* single ALL C3* H3* single ALL C4* C5* single ALL C4* O4* single ALL C4* H4* single ALL C5* C6* single ALL C5* O5* single ALL C5* H5* single ALL C6* O6* single ALL C6* H6*1 single ALL C6* H6*2 single ALL O1* HO*1 single ALL O2* HO*2 single ALL O3* HO*3 single ALL O4* HO*4 single ALL O6* HO*6 single # data_comp_ALM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ALM N N . 0.000 ALM CA C . 0.000 ALM C C . 0.000 ALM O O . 0.000 ALM CB C . 0.000 ALM CM C . 0.000 ALM HN1 H . 0.000 ALM HN2 H . 0.000 ALM HA H . 0.000 ALM HB1 H . 0.000 ALM HB2 H . 0.000 ALM HB3 H . 0.000 ALM HM1 H . 0.000 ALM HM2 H . 0.000 ALM HM3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ALM N CA single ALM N HN1 single ALM N HN2 single ALM CA C single ALM CA CB single ALM CA HA single ALM C O double ALM C CM single ALM CB HB1 single ALM CB HB2 single ALM CB HB3 single ALM CM HM1 single ALM CM HM2 single ALM CM HM3 single # data_comp_ALN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ALN N N . 0.000 ALN CA C . 0.000 ALN C C . 0.000 ALN O O . 0.000 ALN CB C . 0.000 ALN CG1 C . 0.000 ALN CD1 C . 0.000 ALN CE1 C . 0.000 ALN CD2 C . 0.000 ALN CE2 C . 0.000 ALN CZ1 C . 0.000 ALN CG2 C . 0.000 ALN CD3 C . 0.000 ALN CE3 C . 0.000 ALN CZ2 C . 0.000 ALN OXT O . 0.000 ALN HN1 H . 0.000 ALN HN2 H . 0.000 ALN HA H . 0.000 ALN HB1 H . 0.000 ALN HB2 H . 0.000 ALN HD1 H . 0.000 ALN HE1 H . 0.000 ALN HZ1 H . 0.000 ALN HG2 H . 0.000 ALN HD3 H . 0.000 ALN HE3 H . 0.000 ALN HZ2 H . 0.000 ALN HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ALN N CA single ALN N HN1 single ALN N HN2 single ALN CA C single ALN CA CB single ALN CA HA single ALN C O double ALN C OXT single ALN CB CG1 single ALN CB HB1 single ALN CB HB2 single ALN CG1 CD1 double ALN CG1 CD2 single ALN CD1 CE1 single ALN CD1 HD1 single ALN CE1 CZ1 double ALN CE1 HE1 single ALN CD2 CE2 double ALN CD2 CG2 single ALN CE2 CZ1 single ALN CE2 CZ2 single ALN CZ1 HZ1 single ALN CG2 CD3 double ALN CG2 HG2 single ALN CD3 CE3 single ALN CD3 HD3 single ALN CE3 CZ2 double ALN CE3 HE3 single ALN CZ2 HZ2 single ALN OXT HXT single # data_comp_ALO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ALO N N . 0.000 ALO CA C . 0.000 ALO CB C . 0.000 ALO CG2 C . 0.000 ALO OG1 O . 0.000 ALO C C . 0.000 ALO O O . 0.000 ALO OXT O . 0.000 ALO HN1 H . 0.000 ALO HN2 H . 0.000 ALO HA H . 0.000 ALO HB H . 0.000 ALO HG21 H . 0.000 ALO HG22 H . 0.000 ALO HG23 H . 0.000 ALO HOG H . 0.000 ALO HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ALO N CA single ALO N HN1 single ALO N HN2 single ALO CA CB single ALO CA C single ALO CA HA single ALO CB CG2 single ALO CB OG1 single ALO CB HB single ALO CG2 HG21 single ALO CG2 HG22 single ALO CG2 HG23 single ALO OG1 HOG single ALO C O double ALO C OXT single ALO OXT HXT single # data_comp_ALP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ALP C1 C . 0.000 ALP O1 O . 0.000 ALP O2 O . 0.000 ALP C2 C . 0.000 ALP C21 C . 0.000 ALP O22 O . 0.000 ALP C3 C . 0.000 ALP S4 S . 0.000 ALP C5 C . 0.000 ALP C51 C . 0.000 ALP C52 C . 0.000 ALP C6 C . 0.000 ALP C8 C . 0.000 ALP O81 O . 0.000 ALP O82 O . 0.000 ALP N7 N . 0.000 ALP HO2 H . 0.000 ALP H2 H . 0.000 ALP H211 H . 0.000 ALP H212 H . 0.000 ALP H22 H . 0.000 ALP H3 H . 0.000 ALP H511 H . 0.000 ALP H512 H . 0.000 ALP H513 H . 0.000 ALP H521 H . 0.000 ALP H522 H . 0.000 ALP H523 H . 0.000 ALP H6 H . 0.000 ALP HO8 H . 0.000 ALP HN7 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ALP C1 C2 single ALP C1 O1 double ALP C1 O2 single ALP O2 HO2 single ALP C2 C3 single ALP C2 C21 single ALP C2 H2 single ALP C21 O22 single ALP C21 H211 single ALP C21 H212 single ALP O22 H22 single ALP C3 S4 single ALP C3 N7 single ALP C3 H3 single ALP S4 C5 single ALP C5 C6 single ALP C5 C51 single ALP C5 C52 single ALP C51 H511 single ALP C51 H512 single ALP C51 H513 single ALP C52 H521 single ALP C52 H522 single ALP C52 H523 single ALP C6 N7 single ALP C6 C8 single ALP C6 H6 single ALP C8 O81 double ALP C8 O82 single ALP O82 HO8 single ALP N7 HN7 single # data_comp_ALR # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ALR C1 C . 0.000 ALR C2 C . 0.000 ALR C3 C . 0.000 ALR C4 C . 0.000 ALR O5 O . 0.000 ALR O6 O . 0.000 ALR C7 C . 0.000 ALR C8 C . 0.000 ALR C9 C . 0.000 ALR C10 C . 0.000 ALR C11 C . 0.000 ALR C12 C . 0.000 ALR C16 C . 0.000 ALR C17 C . 0.000 ALR C18 C . 0.000 ALR N22 N . 0.000 ALR C23 C . 0.000 ALR O24 O . 0.000 ALR O27 O . 0.000 ALR H71 H . 0.000 ALR H72 H . 0.000 ALR H10 H . 0.000 ALR H11 H . 0.000 ALR H12 H . 0.000 ALR H16 H . 0.000 ALR H17 H . 0.000 ALR H18 H . 0.000 ALR HO2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ALR C1 C4 single ALR C1 C8 double ALR C1 C16 single ALR C2 C3 single ALR C2 C8 single ALR C2 C12 double ALR C3 O5 double ALR C3 N22 single ALR C4 O6 double ALR C4 N22 single ALR C7 N22 single ALR C7 C23 single ALR C7 H71 single ALR C7 H72 single ALR C8 C9 single ALR C9 C10 single ALR C9 C18 double ALR C10 C11 double ALR C10 H10 single ALR C11 C12 single ALR C11 H11 single ALR C12 H12 single ALR C16 C17 double ALR C16 H16 single ALR C17 C18 single ALR C17 H17 single ALR C18 H18 single ALR C23 O24 double ALR C23 O27 single ALR O27 HO2 single # data_comp_ALS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ALS C1 C . 0.000 ALS O1 O . 0.000 ALS O2 O . 0.000 ALS C2 C . 0.000 ALS N2 N . 0.000 ALS C3 C . 0.000 ALS O3 O . 0.000 ALS OS1 O . 0.000 ALS S S . 0.000 ALS OS2 O . 0.000 ALS OS3 O . 0.000 ALS OS4 O . 0.000 ALS HO2 H . 0.000 ALS H2 H . 0.000 ALS HN21 H . 0.000 ALS HN22 H . 0.000 ALS HOS4 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ALS C1 C2 single ALS C1 O1 double ALS C1 O2 single ALS O2 HO2 single ALS C2 C3 single ALS C2 N2 single ALS C2 H2 single ALS N2 HN21 single ALS N2 HN22 single ALS C3 O3 double ALS C3 OS1 single ALS OS1 S single ALS S OS2 double ALS S OS3 double ALS S OS4 single ALS OS4 HOS4 single # data_comp_ALT # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ALT N N . 0.000 ALT CA C . 0.000 ALT CB C . 0.000 ALT C C . 0.000 ALT S S . 0.000 ALT OXT O . 0.000 ALT HN1 H . 0.000 ALT HN2 H . 0.000 ALT HA H . 0.000 ALT HB1 H . 0.000 ALT HB2 H . 0.000 ALT HB3 H . 0.000 ALT HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ALT N CA single ALT N HN1 single ALT N HN2 single ALT CA CB single ALT CA C single ALT CA HA single ALT CB HB1 single ALT CB HB2 single ALT CB HB3 single ALT C S double ALT C OXT single ALT OXT HXT single # data_comp_ALZ # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ALZ N1 N . 0.000 ALZ C2 C . 0.000 ALZ C3 C . 0.000 ALZ C4 C . 0.000 ALZ C5 C . 0.000 ALZ N6 N . 0.000 ALZ N7 N . 0.000 ALZ C8 C . 0.000 ALZ O8 O . 0.000 ALZ C9 C . 0.000 ALZ N8 N . 0.000 ALZ C10 C . 0.000 ALZ C11 C . 0.000 ALZ C12 C . 0.000 ALZ C14 C . 0.000 ALZ O14 O . 0.000 ALZ O15 O . 0.000 ALZ C16 C . 0.000 ALZ C17 C . 0.000 ALZ C18 C . 0.000 ALZ C19 C . 0.000 ALZ C20 C . 0.000 ALZ C21 C . 0.000 ALZ C22 C . 0.000 ALZ HN11 H . 0.000 ALZ HN12 H . 0.000 ALZ H21 H . 0.000 ALZ H22 H . 0.000 ALZ H31 H . 0.000 ALZ H32 H . 0.000 ALZ H41 H . 0.000 ALZ H42 H . 0.000 ALZ H51 H . 0.000 ALZ H52 H . 0.000 ALZ HN6 H . 0.000 ALZ HN7 H . 0.000 ALZ H9 H . 0.000 ALZ H101 H . 0.000 ALZ H102 H . 0.000 ALZ H111 H . 0.000 ALZ H112 H . 0.000 ALZ H121 H . 0.000 ALZ H122 H . 0.000 ALZ H161 H . 0.000 ALZ H162 H . 0.000 ALZ H18 H . 0.000 ALZ H19 H . 0.000 ALZ H20 H . 0.000 ALZ H_21 H . 0.000 ALZ H_22 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ALZ N1 C2 single ALZ N1 HN11 single ALZ N1 HN12 single ALZ C2 C3 single ALZ C2 H21 single ALZ C2 H22 single ALZ C3 C4 single ALZ C3 H31 single ALZ C3 H32 single ALZ C4 C5 single ALZ C4 H41 single ALZ C4 H42 single ALZ C5 N6 single ALZ C5 H51 single ALZ C5 H52 single ALZ N6 N7 single ALZ N6 HN6 single ALZ N7 C8 single ALZ N7 HN7 single ALZ C8 C9 single ALZ C8 O8 double ALZ C9 N8 single ALZ C9 C10 single ALZ C9 H9 single ALZ N8 C12 single ALZ N8 C14 single ALZ C10 C11 single ALZ C10 H101 single ALZ C10 H102 single ALZ C11 C12 single ALZ C11 H111 single ALZ C11 H112 single ALZ C12 H121 single ALZ C12 H122 single ALZ C14 O14 double ALZ C14 O15 single ALZ O15 C16 single ALZ C16 C17 single ALZ C16 H161 single ALZ C16 H162 single ALZ C17 C18 double ALZ C17 C22 single ALZ C18 C19 single ALZ C18 H18 single ALZ C19 C20 double ALZ C19 H19 single ALZ C20 C21 single ALZ C20 H20 single ALZ C21 C22 double ALZ C21 H_21 single ALZ C22 H_22 single # data_comp_AMA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AMA N1 N . 0.000 AMA C2 C . 0.000 AMA C2A C . 0.000 AMA C3 C . 0.000 AMA O3 O . 0.000 AMA C4 C . 0.000 AMA C4A C . 0.000 AMA C5 C . 0.000 AMA C6 C . 0.000 AMA C5A C . 0.000 AMA OP4 O . 0.000 AMA P P . 0.000 AMA OP1 O . 0.000 AMA OP2 O . 0.000 AMA OP3 O . 0.000 AMA N N . 0.000 AMA CA C . 0.000 AMA C C . 0.000 AMA O O . 0.000 AMA CB2 C . 0.000 AMA CB1 C . 0.000 AMA CG C . 0.000 AMA OD1 O . 0.000 AMA OD2 O . 0.000 AMA OXT O . 0.000 AMA H2A1 H . 0.000 AMA H2A2 H . 0.000 AMA H2A3 H . 0.000 AMA HO3 H . 0.000 AMA H4A1 H . 0.000 AMA H4A2 H . 0.000 AMA H6 H . 0.000 AMA H5A1 H . 0.000 AMA H5A2 H . 0.000 AMA HOP2 H . 0.000 AMA HOP3 H . 0.000 AMA HN H . 0.000 AMA HB21 H . 0.000 AMA HB22 H . 0.000 AMA HB23 H . 0.000 AMA HB11 H . 0.000 AMA HB12 H . 0.000 AMA HD2 H . 0.000 AMA HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type AMA N1 C2 double AMA N1 C6 single AMA C2 C2A single AMA C2 C3 single AMA C2A H2A1 single AMA C2A H2A2 single AMA C2A H2A3 single AMA C3 O3 single AMA C3 C4 double AMA O3 HO3 single AMA C4 C4A single AMA C4 C5 single AMA C4A N single AMA C4A H4A1 single AMA C4A H4A2 single AMA C5 C6 double AMA C5 C5A single AMA C6 H6 single AMA C5A OP4 single AMA C5A H5A1 single AMA C5A H5A2 single AMA OP4 P single AMA P OP1 double AMA P OP2 single AMA P OP3 single AMA OP2 HOP2 single AMA OP3 HOP3 single AMA N CA single AMA N HN single AMA CA C single AMA CA CB1 single AMA CA CB2 single AMA C O double AMA C OXT single AMA CB2 HB21 single AMA CB2 HB22 single AMA CB2 HB23 single AMA CB1 CG single AMA CB1 HB11 single AMA CB1 HB12 single AMA CG OD1 double AMA CG OD2 single AMA OD2 HD2 single AMA OXT HXT single # data_comp_AMC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AMC C1 C . 0.000 AMC C2 C . 0.000 AMC C3 C . 0.000 AMC C4 C . 0.000 AMC C5 C . 0.000 AMC C6 C . 0.000 AMC CM C . 0.000 AMC N N . 1.000 AMC H1 H . 0.000 AMC H21 H . 0.000 AMC H22 H . 0.000 AMC H31 H . 0.000 AMC H32 H . 0.000 AMC H41 H . 0.000 AMC H42 H . 0.000 AMC H51 H . 0.000 AMC H52 H . 0.000 AMC H61 H . 0.000 AMC H62 H . 0.000 AMC HM1 H . 0.000 AMC HM2 H . 0.000 AMC HN1 H . 0.000 AMC HN2 H . 0.000 AMC HN3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type AMC C1 C2 single AMC C1 C6 single AMC C1 CM single AMC C1 H1 single AMC C2 C3 single AMC C2 H21 single AMC C2 H22 single AMC C3 C4 single AMC C3 H31 single AMC C3 H32 single AMC C4 C5 single AMC C4 H41 single AMC C4 H42 single AMC C5 C6 single AMC C5 H51 single AMC C5 H52 single AMC C6 H61 single AMC C6 H62 single AMC CM N single AMC CM HM1 single AMC CM HM2 single AMC N HN1 single AMC N HN2 single AMC N HN3 single # data_comp_AMD # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AMD P P . 0.000 AMD O1P O . 0.000 AMD O2P O . 0.000 AMD O3P O . 0.000 AMD O5* O . 0.000 AMD C5* C . 0.000 AMD C4* C . 0.000 AMD O4* O . 0.000 AMD C1* C . 0.000 AMD N9 N . 0.000 AMD C4 C . 0.000 AMD N3 N . 0.000 AMD C2 C . 0.000 AMD N1 N . 0.000 AMD C6 C . 0.000 AMD N6 N . 0.000 AMD C5 C . 0.000 AMD N7 N . 0.000 AMD C8 C . 0.000 AMD C2* C . 0.000 AMD C3* C . 0.000 AMD O3* O . 0.000 AMD N N . 0.000 AMD CA C . 0.000 AMD CB C . 0.000 AMD CG C . 0.000 AMD OD1 O . 0.000 AMD OD2 O . 0.000 AMD C C . 0.000 AMD O O . 0.000 AMD HOP2 H . 0.000 AMD H5*1 H . 0.000 AMD H5*2 H . 0.000 AMD H4* H . 0.000 AMD H3* H . 0.000 AMD H2*1 H . 0.000 AMD H2*2 H . 0.000 AMD H1* H . 0.000 AMD HO*3 H . 0.000 AMD H2 H . 0.000 AMD H61 H . 0.000 AMD H62 H . 0.000 AMD H8 H . 0.000 AMD HA H . 0.000 AMD H H . 0.000 AMD HN2 H . 0.000 AMD HB1 H . 0.000 AMD HB2 H . 0.000 AMD HD2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type AMD P O1P double AMD P O2P single AMD P O3P single AMD P O5* single AMD O2P HOP2 single AMD O3P C single AMD O5* C5* single AMD C5* C4* single AMD C5* H5*1 single AMD C5* H5*2 single AMD C4* O4* single AMD C4* C3* single AMD C4* H4* single AMD O4* C1* single AMD C1* N9 single AMD C1* C2* single AMD C1* H1* single AMD N9 C4 single AMD N9 C8 single AMD C4 N3 single AMD C4 C5 double AMD N3 C2 double AMD C2 N1 single AMD C2 H2 single AMD N1 C6 double AMD C6 N6 single AMD C6 C5 single AMD N6 H61 single AMD N6 H62 single AMD C5 N7 single AMD N7 C8 double AMD C8 H8 single AMD C2* C3* single AMD C2* H2*1 single AMD C2* H2*2 single AMD C3* O3* single AMD C3* H3* single AMD O3* HO*3 single AMD N CA single AMD N H single AMD N HN2 single AMD CA CB single AMD CA C single AMD CA HA single AMD CB CG single AMD CB HB1 single AMD CB HB2 single AMD CG OD1 double AMD CG OD2 single AMD OD2 HD2 single AMD C O double # data_comp_AMG # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AMG C1 C . 0.000 AMG C2 C . 0.000 AMG C3 C . 0.000 AMG C4 C . 0.000 AMG C5 C . 0.000 AMG C6 C . 0.000 AMG C7 C . 0.000 AMG O1 O . 0.000 AMG O2 O . 0.000 AMG O3 O . 0.000 AMG O4 O . 0.000 AMG O5 O . 0.000 AMG O6 O . 0.000 AMG H1 H . 0.000 AMG H2 H . 0.000 AMG H3 H . 0.000 AMG H4 H . 0.000 AMG H5 H . 0.000 AMG H61 H . 0.000 AMG H62 H . 0.000 AMG H71 H . 0.000 AMG H72 H . 0.000 AMG H73 H . 0.000 AMG HO2 H . 0.000 AMG HO3 H . 0.000 AMG HO4 H . 0.000 AMG HO6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type AMG C1 C2 single AMG C1 O1 single AMG C1 O5 single AMG C1 H1 single AMG C2 C3 single AMG C2 O2 single AMG C2 H2 single AMG C3 C4 single AMG C3 O3 single AMG C3 H3 single AMG C4 C5 single AMG C4 O4 single AMG C4 H4 single AMG C5 C6 single AMG C5 O5 single AMG C5 H5 single AMG C6 O6 single AMG C6 H61 single AMG C6 H62 single AMG C7 O1 single AMG C7 H71 single AMG C7 H72 single AMG C7 H73 single AMG O2 HO2 single AMG O3 HO3 single AMG O4 HO4 single AMG O6 HO6 single # data_comp_AMH # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AMH C1 C . 0.000 AMH C2 C . 0.000 AMH C3 C . 0.000 AMH C4 C . 0.000 AMH C5 C . 0.000 AMH C6 C . 0.000 AMH C7 C . 0.000 AMH C8 C . 0.000 AMH N N . 0.000 AMH O1 O . 0.000 AMH O2 O . 0.000 AMH H1 H . 0.000 AMH H21 H . 0.000 AMH H22 H . 0.000 AMH H31 H . 0.000 AMH H32 H . 0.000 AMH H4 H . 0.000 AMH H51 H . 0.000 AMH H52 H . 0.000 AMH H61 H . 0.000 AMH H62 H . 0.000 AMH H71 H . 0.000 AMH H72 H . 0.000 AMH HN1 H . 0.000 AMH HN2 H . 0.000 AMH HO2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type AMH C1 C2 single AMH C1 C6 single AMH C1 C8 single AMH C1 H1 single AMH C2 C3 single AMH C2 H21 single AMH C2 H22 single AMH C3 C4 single AMH C3 H31 single AMH C3 H32 single AMH C4 C5 single AMH C4 C7 single AMH C4 H4 single AMH C5 C6 single AMH C5 H51 single AMH C5 H52 single AMH C6 H61 single AMH C6 H62 single AMH C7 N single AMH C7 H71 single AMH C7 H72 single AMH C8 O1 double AMH C8 O2 single AMH N HN1 single AMH N HN2 single AMH O2 HO2 single # data_comp_AMI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AMI C1 C . 0.000 AMI C2 C . 0.000 AMI C3 C . 0.000 AMI C4 C . 0.000 AMI C5 C . 0.000 AMI C6 C . 0.000 AMI C7 C . 0.000 AMI C8 C . 0.000 AMI C9 C . 0.000 AMI N2 N . 0.000 AMI N7 N . 0.000 AMI O3 O . 0.000 AMI O4 O . 0.000 AMI O6 O . 0.000 AMI O7 O . 0.000 AMI H1 H . 0.000 AMI H2 H . 0.000 AMI H3 H . 0.000 AMI H4 H . 0.000 AMI H5 H . 0.000 AMI H61 H . 0.000 AMI H62 H . 0.000 AMI H81 H . 0.000 AMI H82 H . 0.000 AMI H83 H . 0.000 AMI H91 H . 0.000 AMI H92 H . 0.000 AMI H93 H . 0.000 AMI HO3 H . 0.000 AMI HO4 H . 0.000 AMI HO6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type AMI C1 C2 single AMI C1 C5 single AMI C1 O7 single AMI C1 H1 single AMI C2 C3 single AMI C2 N2 single AMI C2 H2 single AMI C3 C4 single AMI C3 O3 single AMI C3 H3 single AMI C4 C5 single AMI C4 O4 single AMI C4 H4 single AMI C5 C6 single AMI C5 H5 single AMI C6 O6 single AMI C6 H61 single AMI C6 H62 single AMI C7 N2 double AMI C7 N7 single AMI C7 O7 single AMI C8 N7 single AMI C8 H81 single AMI C8 H82 single AMI C8 H83 single AMI C9 N7 single AMI C9 H91 single AMI C9 H92 single AMI C9 H93 single AMI O3 HO3 single AMI O4 HO4 single AMI O6 HO6 single # data_comp_AMN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AMN C1 C . 0.000 AMN C2 C . 0.000 AMN C3 C . 0.000 AMN C4 C . 0.000 AMN C5 C . 0.000 AMN C6 C . 0.000 AMN C7 C . 0.000 AMN C8 C . 0.000 AMN C9 C . 0.000 AMN C10 C . 0.000 AMN C11 C . 0.000 AMN C12 C . 0.000 AMN N5 N . 0.000 AMN N9 N . 0.000 AMN O1A O . 0.000 AMN O1B O . 0.000 AMN O2 O . 0.000 AMN O4 O . 0.000 AMN O6 O . 0.000 AMN O7 O . 0.000 AMN O8 O . 0.000 AMN O10 O . 0.000 AMN H31 H . 0.000 AMN H32 H . 0.000 AMN H4 H . 0.000 AMN H5 H . 0.000 AMN H6 H . 0.000 AMN H7 H . 0.000 AMN H8 H . 0.000 AMN HN91 H . 0.000 AMN HN92 H . 0.000 AMN H111 H . 0.000 AMN H112 H . 0.000 AMN H113 H . 0.000 AMN H121 H . 0.000 AMN H122 H . 0.000 AMN H123 H . 0.000 AMN HN5 H . 0.000 AMN H91 H . 0.000 AMN H92 H . 0.000 AMN HOB1 H . 0.000 AMN HO4 H . 0.000 AMN HO7 H . 0.000 AMN HO8 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type AMN C1 C2 single AMN C1 O1A double AMN C1 O1B single AMN C2 C3 single AMN C2 O6 single AMN C2 O2 single AMN C3 C4 single AMN C3 H31 single AMN C3 H32 single AMN C4 C5 single AMN C4 O4 single AMN C4 H4 single AMN C5 C6 single AMN C5 N5 single AMN C5 H5 single AMN C6 C7 single AMN C6 O6 single AMN C6 H6 single AMN C7 C8 single AMN C7 O7 single AMN C7 H7 single AMN C8 C9 single AMN C8 O8 single AMN C8 H8 single AMN C9 N9 single AMN C9 H91 single AMN C9 H92 single AMN C10 C11 single AMN C10 N5 single AMN C10 O10 double AMN C11 H111 single AMN C11 H112 single AMN C11 H113 single AMN C12 O2 single AMN C12 H121 single AMN C12 H122 single AMN C12 H123 single AMN N5 HN5 single AMN N9 HN91 single AMN N9 HN92 single AMN O1B HOB1 single AMN O4 HO4 single AMN O7 HO7 single AMN O8 HO8 single # data_comp_AMS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AMS C1 C . 0.000 AMS C2 C . 0.000 AMS C3 C . 0.000 AMS C4 C . 0.000 AMS C5 C . 0.000 AMS C6 C . 0.000 AMS HG HG . 0.000 AMS S1 S . 0.000 AMS O1 O . 0.000 AMS O2 O . 0.000 AMS N1 N . 0.000 AMS N2 N . 0.000 AMS H2 H . 0.000 AMS H5 H . 0.000 AMS H6 H . 0.000 AMS HN11 H . 0.000 AMS HN12 H . 0.000 AMS HN21 H . 0.000 AMS HN22 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type AMS C1 C2 double AMS C1 C6 single AMS C1 S1 single AMS C2 C3 single AMS C2 H2 single AMS C3 C4 double AMS C3 HG single AMS C4 C5 single AMS C4 N2 single AMS C5 C6 double AMS C5 H5 single AMS C6 H6 single AMS S1 O1 double AMS S1 O2 double AMS S1 N1 single AMS N1 HN11 single AMS N1 HN12 single AMS N2 HN21 single AMS N2 HN22 single # data_comp_AMU # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AMU C1 C . 0.000 AMU C2 C . 0.000 AMU C3 C . 0.000 AMU C4 C . 0.000 AMU C5 C . 0.000 AMU C6 C . 0.000 AMU C7 C . 0.000 AMU C8 C . 0.000 AMU C9 C . 0.000 AMU C10 C . 0.000 AMU C11 C . 0.000 AMU O1 O . 0.000 AMU O3 O . 0.000 AMU O4 O . 0.000 AMU O5 O . 0.000 AMU O6 O . 0.000 AMU O7 O . 0.000 AMU O10 O . 0.000 AMU O11 O . 0.000 AMU N2 N . 0.000 AMU H1 H . 0.000 AMU H2 H . 0.000 AMU H3 H . 0.000 AMU H4 H . 0.000 AMU H5 H . 0.000 AMU H61 H . 0.000 AMU H62 H . 0.000 AMU H81 H . 0.000 AMU H82 H . 0.000 AMU H83 H . 0.000 AMU H9 H . 0.000 AMU H111 H . 0.000 AMU H112 H . 0.000 AMU H113 H . 0.000 AMU HO1 H . 0.000 AMU HO4 H . 0.000 AMU HO6 H . 0.000 AMU HO11 H . 0.000 AMU HN2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type AMU C1 C2 single AMU C1 O1 single AMU C1 O5 single AMU C1 H1 single AMU C2 C3 single AMU C2 N2 single AMU C2 H2 single AMU C3 C4 single AMU C3 O3 single AMU C3 H3 single AMU C4 C5 single AMU C4 O4 single AMU C4 H4 single AMU C5 C6 single AMU C5 O5 single AMU C5 H5 single AMU C6 O6 single AMU C6 H61 single AMU C6 H62 single AMU C7 C8 single AMU C7 O7 double AMU C7 N2 single AMU C8 H81 single AMU C8 H82 single AMU C8 H83 single AMU C9 C10 single AMU C9 C11 single AMU C9 O3 single AMU C9 H9 single AMU C10 O10 double AMU C10 O11 single AMU C11 H111 single AMU C11 H112 single AMU C11 H113 single AMU O1 HO1 single AMU O4 HO4 single AMU O6 HO6 single AMU O11 HO11 single AMU N2 HN2 single # data_comp_AMW # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AMW W W . 0.000 AMW O1W O . 0.000 AMW O2W O . 0.000 AMW O3W O . 0.000 AMW O5* O . 0.000 AMW C5* C . 0.000 AMW C4* C . 0.000 AMW O4* O . 0.000 AMW C3* C . 0.000 AMW O3* O . 0.000 AMW C2* C . 0.000 AMW O2* O . 0.000 AMW C1* C . 0.000 AMW N9 N . 0.000 AMW C8 C . 0.000 AMW N7 N . 0.000 AMW C5 C . 0.000 AMW C6 C . 0.000 AMW N6 N . 0.000 AMW N1 N . 0.000 AMW C2 C . 0.000 AMW N3 N . 0.000 AMW C4 C . 0.000 AMW HOW2 H . 0.000 AMW HOW3 H . 0.000 AMW H5*1 H . 0.000 AMW H5*2 H . 0.000 AMW H4* H . 0.000 AMW H3* H . 0.000 AMW HO3* H . 0.000 AMW H2* H . 0.000 AMW HO2* H . 0.000 AMW H1* H . 0.000 AMW H8 H . 0.000 AMW H2 H . 0.000 AMW HN61 H . 0.000 AMW HN62 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type AMW W O1W double AMW W O2W single AMW W O3W single AMW W O5* single AMW O2W HOW2 single AMW O3W HOW3 single AMW O5* C5* single AMW C5* C4* single AMW C5* H5*1 single AMW C5* H5*2 single AMW C4* O4* single AMW C4* C3* single AMW C4* H4* single AMW O4* C1* single AMW C3* O3* single AMW C3* C2* single AMW C3* H3* single AMW O3* HO3* single AMW C2* O2* single AMW C2* C1* single AMW C2* H2* single AMW O2* HO2* single AMW C1* N9 single AMW C1* H1* single AMW N9 C8 single AMW N9 C4 single AMW C8 N7 double AMW C8 H8 single AMW N7 C5 single AMW C5 C6 single AMW C5 C4 double AMW C6 N6 single AMW C6 N1 double AMW N6 HN61 single AMW N6 HN62 single AMW N1 C2 single AMW C2 N3 double AMW C2 H2 single AMW N3 C4 single # data_comp_AMX # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AMX AN1 N . 0.000 AMX AC2 C . 0.000 AMX AN3 N . 0.000 AMX AC4 C . 0.000 AMX AC5 C . 0.000 AMX AC6 C . 0.000 AMX AN6 N . 0.000 AMX AN7 N . 0.000 AMX AC8 C . 0.000 AMX AN9 N . 0.000 AMX AC1* C . 0.000 AMX AC2* C . 0.000 AMX AO2* O . 0.000 AMX AC3* C . 0.000 AMX AO3* O . 0.000 AMX AP3* P . 0.000 AMX AO7 O . 0.000 AMX AO8 O . 0.000 AMX AO9 O . 0.000 AMX AC4* C . 0.000 AMX AO4* O . 0.000 AMX AC5* C . 0.000 AMX AO5* O . 0.000 AMX AP1 P . 0.000 AMX AO1 O . 0.000 AMX AO2 O . 0.000 AMX AO3 O . 0.000 AMX AP2 P . 0.000 AMX AO4 O . 0.000 AMX AO5 O . 0.000 AMX AO6 O . 0.000 AMX PC11 C . 0.000 AMX PC12 C . 0.000 AMX PC13 C . 0.000 AMX PC14 C . 0.000 AMX PC10 C . 0.000 AMX PO10 O . 0.000 AMX PC9 C . 0.000 AMX PO9 O . 0.000 AMX PN8 N . 0.000 AMX PC7 C . 0.000 AMX PC6 C . 0.000 AMX PC5 C . 0.000 AMX PO5 O . 0.000 AMX PN4 N . 0.000 AMX PC3 C . 0.000 AMX PC2 C . 0.000 AMX C1 C . 0.000 AMX C2 C . 0.000 AMX O2 O . 0.000 AMX N2 N . 0.000 AMX AH2 H . 0.000 AMX AH61 H . 0.000 AMX AH62 H . 0.000 AMX AH8 H . 0.000 AMX AH1* H . 0.000 AMX AH2* H . 0.000 AMX AHO2 H . 0.000 AMX AH3* H . 0.000 AMX HOA8 H . 0.000 AMX HOA9 H . 0.000 AMX AH4* H . 0.000 AMX AH51 H . 0.000 AMX AH52 H . 0.000 AMX HOA2 H . 0.000 AMX HOA5 H . 0.000 AMX H121 H . 0.000 AMX H122 H . 0.000 AMX H131 H . 0.000 AMX H132 H . 0.000 AMX H133 H . 0.000 AMX H141 H . 0.000 AMX H142 H . 0.000 AMX H143 H . 0.000 AMX H10 H . 0.000 AMX HO1 H . 0.000 AMX HN8 H . 0.000 AMX H71 H . 0.000 AMX H72 H . 0.000 AMX H61 H . 0.000 AMX H62 H . 0.000 AMX HN4 H . 0.000 AMX H31 H . 0.000 AMX H32 H . 0.000 AMX H21 H . 0.000 AMX H22 H . 0.000 AMX H11 H . 0.000 AMX H12 H . 0.000 AMX HN21 H . 0.000 AMX HN22 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type AMX AN1 AC2 single AMX AN1 AC6 double AMX AC2 AN3 double AMX AC2 AH2 single AMX AN3 AC4 single AMX AC4 AC5 double AMX AC4 AN9 single AMX AC5 AC6 single AMX AC5 AN7 single AMX AC6 AN6 single AMX AN6 AH61 single AMX AN6 AH62 single AMX AN7 AC8 double AMX AC8 AN9 single AMX AC8 AH8 single AMX AN9 AC1* single AMX AC1* AC2* single AMX AC1* AO4* single AMX AC1* AH1* single AMX AC2* AC3* single AMX AC2* AO2* single AMX AC2* AH2* single AMX AO2* AHO2 single AMX AC3* AC4* single AMX AC3* AO3* single AMX AC3* AH3* single AMX AO3* AP3* single AMX AP3* AO7 double AMX AP3* AO8 single AMX AP3* AO9 single AMX AO8 HOA8 single AMX AO9 HOA9 single AMX AC4* AC5* single AMX AC4* AO4* single AMX AC4* AH4* single AMX AC5* AO5* single AMX AC5* AH51 single AMX AC5* AH52 single AMX AO5* AP1 single AMX AP1 AO1 double AMX AP1 AO2 single AMX AP1 AO3 single AMX AO2 HOA2 single AMX AO3 AP2 single AMX AP2 AO4 double AMX AP2 AO5 single AMX AP2 AO6 single AMX AO5 HOA5 single AMX AO6 PC12 single AMX PC11 PC10 single AMX PC11 PC12 single AMX PC11 PC13 single AMX PC11 PC14 single AMX PC12 H121 single AMX PC12 H122 single AMX PC13 H131 single AMX PC13 H132 single AMX PC13 H133 single AMX PC14 H141 single AMX PC14 H142 single AMX PC14 H143 single AMX PC10 PC9 single AMX PC10 PO10 single AMX PC10 H10 single AMX PO10 HO1 single AMX PC9 PO9 double AMX PC9 PN8 single AMX PN8 PC7 single AMX PN8 HN8 single AMX PC7 PC6 single AMX PC7 H71 single AMX PC7 H72 single AMX PC6 PC5 single AMX PC6 H61 single AMX PC6 H62 single AMX PC5 PN4 single AMX PC5 PO5 double AMX PN4 PC3 single AMX PN4 HN4 single AMX PC3 PC2 single AMX PC3 H31 single AMX PC3 H32 single AMX PC2 C1 single AMX PC2 H21 single AMX PC2 H22 single AMX C1 C2 single AMX C1 H11 single AMX C1 H12 single AMX C2 O2 double AMX C2 N2 single AMX N2 HN21 single AMX N2 HN22 single # data_comp_AMY # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AMY C1 C . 0.000 AMY C2 C . 0.000 AMY C3 C . 0.000 AMY C5 C . 0.000 AMY O5 O . 0.000 AMY C6 C . 0.000 AMY C7 C . 0.000 AMY C8 C . 0.000 AMY C9 C . 0.000 AMY O9 O . 0.000 AMY C11 C . 0.000 AMY C12 C . 0.000 AMY C13 C . 0.000 AMY C14 C . 0.000 AMY C4 C . 0.000 AMY N1 N . 0.000 AMY N2 N . 0.000 AMY O1 O . 0.000 AMY O2 O . 0.000 AMY O3 O . 0.000 AMY C10 C . 0.000 AMY O4 O . 0.000 AMY O6 O . 0.000 AMY C15 C . 0.000 AMY C16 C . 0.000 AMY C17 C . 0.000 AMY C18 C . 0.000 AMY C19 C . 0.000 AMY C20 C . 0.000 AMY O7 O . 0.000 AMY O8 O . 0.000 AMY C21 C . 0.000 AMY C22 C . 0.000 AMY C23 C . 0.000 AMY C24 C . 0.000 AMY C25 C . 0.000 AMY C26 C . 0.000 AMY C27 C . 0.000 AMY H3 H . 0.000 AMY H5 H . 0.000 AMY H8 H . 0.000 AMY H9 H . 0.000 AMY H11 H . 0.000 AMY H12 H . 0.000 AMY H13 H . 0.000 AMY H4 H . 0.000 AMY HN1 H . 0.000 AMY HN2 H . 0.000 AMY HO1 H . 0.000 AMY H10 H . 0.000 AMY H151 H . 0.000 AMY H152 H . 0.000 AMY H161 H . 0.000 AMY H162 H . 0.000 AMY H171 H . 0.000 AMY H172 H . 0.000 AMY H181 H . 0.000 AMY H182 H . 0.000 AMY H191 H . 0.000 AMY H192 H . 0.000 AMY H193 H . 0.000 AMY H221 H . 0.000 AMY H222 H . 0.000 AMY H23 H . 0.000 AMY H261 H . 0.000 AMY H262 H . 0.000 AMY H263 H . 0.000 AMY H241 H . 0.000 AMY H242 H . 0.000 AMY H243 H . 0.000 AMY H251 H . 0.000 AMY H252 H . 0.000 AMY H253 H . 0.000 AMY H271 H . 0.000 AMY H272 H . 0.000 AMY H273 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type AMY C1 C2 double AMY C1 C6 single AMY C1 O1 single AMY C2 C3 single AMY C2 N1 single AMY C3 C4 double AMY C3 H3 single AMY C5 C6 double AMY C5 C4 single AMY C5 H5 single AMY O5 C14 single AMY O5 C10 single AMY C6 C7 single AMY C7 N2 single AMY C7 O3 double AMY C8 N1 single AMY C8 O2 double AMY C8 H8 single AMY C9 N2 single AMY C9 C10 single AMY C9 C20 single AMY C9 H9 single AMY O9 C21 double AMY C11 C12 single AMY C11 O4 single AMY C11 C27 single AMY C11 H11 single AMY C12 C13 single AMY C12 O8 single AMY C12 H12 single AMY C13 C14 single AMY C13 C15 single AMY C13 H13 single AMY C14 O6 double AMY C4 H4 single AMY N1 HN1 single AMY N2 HN2 single AMY O1 HO1 single AMY C10 C26 single AMY C10 H10 single AMY O4 C20 single AMY C15 C16 single AMY C15 H151 single AMY C15 H152 single AMY C16 C17 single AMY C16 H161 single AMY C16 H162 single AMY C17 C18 single AMY C17 H171 single AMY C17 H172 single AMY C18 C19 single AMY C18 H181 single AMY C18 H182 single AMY C19 H191 single AMY C19 H192 single AMY C19 H193 single AMY C20 O7 double AMY O8 C21 single AMY C21 C22 single AMY C22 C23 single AMY C22 H221 single AMY C22 H222 single AMY C23 C24 single AMY C23 C25 single AMY C23 H23 single AMY C24 H241 single AMY C24 H242 single AMY C24 H243 single AMY C25 H251 single AMY C25 H252 single AMY C25 H253 single AMY C26 H261 single AMY C26 H262 single AMY C26 H263 single AMY C27 H271 single AMY C27 H272 single AMY C27 H273 single # data_comp_ANA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ANA C1 C . 0.000 ANA C2 C . 0.000 ANA C3 C . 0.000 ANA C4 C . 0.000 ANA C5 C . 0.000 ANA C6 C . 0.000 ANA C7 C . 0.000 ANA C8 C . 0.000 ANA C9 C . 0.000 ANA C10 C . 0.000 ANA C11 C . 0.000 ANA C12 C . 0.000 ANA CA4 C . 0.000 ANA CM4 C . 0.000 ANA N5 N . 0.000 ANA O1A O . 0.000 ANA O1B O . 0.000 ANA O2 O . 0.000 ANA O4 O . 0.000 ANA O6 O . 0.000 ANA O7 O . 0.000 ANA O8 O . 0.000 ANA O9 O . 0.000 ANA O10 O . 0.000 ANA OA4 O . 0.000 ANA HOB1 H . 0.000 ANA H31 H . 0.000 ANA H32 H . 0.000 ANA H4 H . 0.000 ANA H5 H . 0.000 ANA H6 H . 0.000 ANA H7 H . 0.000 ANA H8 H . 0.000 ANA H91 H . 0.000 ANA H92 H . 0.000 ANA H111 H . 0.000 ANA H112 H . 0.000 ANA H113 H . 0.000 ANA H121 H . 0.000 ANA H122 H . 0.000 ANA H123 H . 0.000 ANA HM41 H . 0.000 ANA HM42 H . 0.000 ANA HM43 H . 0.000 ANA HN5 H . 0.000 ANA HO7 H . 0.000 ANA HO8 H . 0.000 ANA HO9 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ANA C1 C2 single ANA C1 O1A double ANA C1 O1B single ANA C2 C3 single ANA C2 O2 single ANA C2 O6 single ANA C3 C4 single ANA C3 H31 single ANA C3 H32 single ANA C4 C5 single ANA C4 O4 single ANA C4 H4 single ANA C5 C6 single ANA C5 N5 single ANA C5 H5 single ANA C6 C7 single ANA C6 O6 single ANA C6 H6 single ANA C7 C8 single ANA C7 O7 single ANA C7 H7 single ANA C8 C9 single ANA C8 O8 single ANA C8 H8 single ANA C9 O9 single ANA C9 H91 single ANA C9 H92 single ANA C10 C11 single ANA C10 N5 single ANA C10 O10 double ANA C11 H111 single ANA C11 H112 single ANA C11 H113 single ANA C12 O2 single ANA C12 H121 single ANA C12 H122 single ANA C12 H123 single ANA CA4 O4 single ANA CA4 OA4 double ANA CA4 CM4 single ANA CM4 HM41 single ANA CM4 HM42 single ANA CM4 HM43 single ANA N5 HN5 single ANA O1B HOB1 single ANA O7 HO7 single ANA O8 HO8 single ANA O9 HO9 single # data_comp_AND # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AND C1 C . 0.000 AND C2 C . 0.000 AND C3 C . 0.000 AND O3 O . 0.000 AND C4 C . 0.000 AND C5 C . 0.000 AND C6 C . 0.000 AND C7 C . 0.000 AND C8 C . 0.000 AND C9 C . 0.000 AND C10 C . 0.000 AND C11 C . 0.000 AND C12 C . 0.000 AND C13 C . 0.000 AND C14 C . 0.000 AND C15 C . 0.000 AND C16 C . 0.000 AND C17 C . 0.000 AND O17 O . 0.000 AND C18 C . 0.000 AND C19 C . 0.000 AND HO3 H . 0.000 AND H11 H . 0.000 AND H12 H . 0.000 AND H21 H . 0.000 AND H22 H . 0.000 AND H3 H . 0.000 AND H41 H . 0.000 AND H42 H . 0.000 AND H6 H . 0.000 AND H71 H . 0.000 AND H72 H . 0.000 AND H8 H . 0.000 AND H9 H . 0.000 AND H111 H . 0.000 AND H112 H . 0.000 AND H121 H . 0.000 AND H122 H . 0.000 AND H14 H . 0.000 AND H151 H . 0.000 AND H152 H . 0.000 AND H161 H . 0.000 AND H162 H . 0.000 AND H181 H . 0.000 AND H182 H . 0.000 AND H183 H . 0.000 AND H191 H . 0.000 AND H192 H . 0.000 AND H193 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type AND C1 C2 single AND C1 C10 single AND C1 H11 single AND C1 H12 single AND C2 C3 single AND C2 H21 single AND C2 H22 single AND C3 C4 single AND C3 O3 single AND C3 H3 single AND O3 HO3 single AND C4 C5 single AND C4 H41 single AND C4 H42 single AND C5 C6 double AND C5 C10 single AND C6 C7 single AND C6 H6 single AND C7 C8 single AND C7 H71 single AND C7 H72 single AND C8 C9 single AND C8 C14 single AND C8 H8 single AND C9 C10 single AND C9 C11 single AND C9 H9 single AND C10 C19 single AND C11 C12 single AND C11 H111 single AND C11 H112 single AND C12 C13 single AND C12 H121 single AND C12 H122 single AND C13 C14 single AND C13 C17 single AND C13 C18 single AND C14 C15 single AND C14 H14 single AND C15 C16 single AND C15 H151 single AND C15 H152 single AND C16 C17 single AND C16 H161 single AND C16 H162 single AND C17 O17 double AND C18 H181 single AND C18 H182 single AND C18 H183 single AND C19 H191 single AND C19 H192 single AND C19 H193 single # data_comp_ANE # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ANE N9 N . 0.000 ANE C8 C . 0.000 ANE N7 N . 0.000 ANE C5 C . 0.000 ANE C6 C . 0.000 ANE N6 N . 0.000 ANE N1 N . 0.000 ANE C2 C . 0.000 ANE N3 N . 0.000 ANE C4 C . 0.000 ANE H8 H . 0.000 ANE HN61 H . 0.000 ANE HN62 H . 0.000 ANE HN9 H . 0.000 ANE H2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ANE N9 C8 single ANE N9 C4 single ANE N9 HN9 single ANE C8 N7 double ANE C8 H8 single ANE N7 C5 single ANE C5 C6 single ANE C5 C4 double ANE C6 N1 double ANE C6 N6 single ANE N6 HN61 single ANE N6 HN62 single ANE N1 C2 single ANE C2 N3 double ANE C2 H2 single ANE N3 C4 single # data_comp_ANL # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ANL C1 C . 0.000 ANL C2 C . 0.000 ANL C3 C . 0.000 ANL C4 C . 0.000 ANL C5 C . 0.000 ANL C6 C . 0.000 ANL N N . 0.000 ANL H2 H . 0.000 ANL H3 H . 0.000 ANL H4 H . 0.000 ANL H5 H . 0.000 ANL H6 H . 0.000 ANL HN1 H . 0.000 ANL HN2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ANL C1 C2 double ANL C1 C6 single ANL C1 N single ANL C2 C3 single ANL C2 H2 single ANL C3 C4 double ANL C3 H3 single ANL C4 C5 single ANL C4 H4 single ANL C5 C6 double ANL C5 H5 single ANL C6 H6 single ANL N HN1 single ANL N HN2 single # data_comp_ANO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ANO C1 C . 0.000 ANO C2 C . 0.000 ANO C3 C . 0.000 ANO O3 O . 0.000 ANO C4 C . 0.000 ANO C5 C . 0.000 ANO C6 C . 0.000 ANO C7 C . 0.000 ANO C8 C . 0.000 ANO C9 C . 0.000 ANO C10 C . 0.000 ANO C11 C . 0.000 ANO C12 C . 0.000 ANO C13 C . 0.000 ANO C14 C . 0.000 ANO C15 C . 0.000 ANO C16 C . 0.000 ANO C17 C . 0.000 ANO O17 O . 0.000 ANO C18 C . 0.000 ANO C19 C . 0.000 ANO H11 H . 0.000 ANO H12 H . 0.000 ANO H21 H . 0.000 ANO H22 H . 0.000 ANO H41 H . 0.000 ANO H42 H . 0.000 ANO H5 H . 0.000 ANO H61 H . 0.000 ANO H62 H . 0.000 ANO H71 H . 0.000 ANO H72 H . 0.000 ANO H8 H . 0.000 ANO H9 H . 0.000 ANO H111 H . 0.000 ANO H112 H . 0.000 ANO H121 H . 0.000 ANO H122 H . 0.000 ANO H14 H . 0.000 ANO H151 H . 0.000 ANO H152 H . 0.000 ANO H161 H . 0.000 ANO H162 H . 0.000 ANO H181 H . 0.000 ANO H182 H . 0.000 ANO H183 H . 0.000 ANO H191 H . 0.000 ANO H192 H . 0.000 ANO H193 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ANO C1 C2 single ANO C1 C10 single ANO C1 H11 single ANO C1 H12 single ANO C2 C3 single ANO C2 H21 single ANO C2 H22 single ANO C3 C4 single ANO C3 O3 double ANO C4 C5 single ANO C4 H41 single ANO C4 H42 single ANO C5 C6 single ANO C5 C10 single ANO C5 H5 single ANO C6 C7 single ANO C6 H61 single ANO C6 H62 single ANO C7 C8 single ANO C7 H71 single ANO C7 H72 single ANO C8 C9 single ANO C8 C14 single ANO C8 H8 single ANO C9 C10 single ANO C9 C11 single ANO C9 H9 single ANO C10 C19 single ANO C11 C12 single ANO C11 H111 single ANO C11 H112 single ANO C12 C13 single ANO C12 H121 single ANO C12 H122 single ANO C13 C14 single ANO C13 C17 single ANO C13 C18 single ANO C14 C15 single ANO C14 H14 single ANO C15 C16 single ANO C15 H151 single ANO C15 H152 single ANO C16 C17 single ANO C16 H161 single ANO C16 H162 single ANO C17 O17 double ANO C18 H181 single ANO C18 H182 single ANO C18 H183 single ANO C19 H191 single ANO C19 H192 single ANO C19 H193 single # data_comp_ANP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ANP PG P . 0.000 ANP O1G O . 0.000 ANP O2G O . 0.000 ANP O3G O . 0.000 ANP PB P . 0.000 ANP O1B O . 0.000 ANP O2B O . 0.000 ANP N3B N . 0.000 ANP PA P . 0.000 ANP O1A O . 0.000 ANP O2A O . 0.000 ANP O3A O . 0.000 ANP O5* O . 0.000 ANP C5* C . 0.000 ANP C4* C . 0.000 ANP O4* O . 0.000 ANP C3* C . 0.000 ANP O3* O . 0.000 ANP C2* C . 0.000 ANP O2* O . 0.000 ANP C1* C . 0.000 ANP N9 N . 0.000 ANP C8 C . 0.000 ANP N7 N . 0.000 ANP C5 C . 0.000 ANP C6 C . 0.000 ANP N6 N . 0.000 ANP N1 N . 0.000 ANP C2 C . 0.000 ANP N3 N . 0.000 ANP C4 C . 0.000 ANP HOG2 H . 0.000 ANP HOG3 H . 0.000 ANP HOB2 H . 0.000 ANP HOA2 H . 0.000 ANP HNB1 H . 0.000 ANP H5*1 H . 0.000 ANP H5*2 H . 0.000 ANP H4* H . 0.000 ANP H3* H . 0.000 ANP HO3* H . 0.000 ANP H2* H . 0.000 ANP HO2* H . 0.000 ANP H1* H . 0.000 ANP H8 H . 0.000 ANP H2 H . 0.000 ANP HN61 H . 0.000 ANP HN62 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ANP PG N3B single ANP PG O1G double ANP PG O2G single ANP PG O3G single ANP O2G HOG2 single ANP O3G HOG3 single ANP PB O1B double ANP PB O2B single ANP PB N3B single ANP PB O3A single ANP O2B HOB2 single ANP N3B HNB1 single ANP PA O1A double ANP PA O2A single ANP PA O3A single ANP PA O5* single ANP O2A HOA2 single ANP O5* C5* single ANP C5* C4* single ANP C5* H5*1 single ANP C5* H5*2 single ANP C4* O4* single ANP C4* C3* single ANP C4* H4* single ANP O4* C1* single ANP C3* O3* single ANP C3* C2* single ANP C3* H3* single ANP O3* HO3* single ANP C2* O2* single ANP C2* C1* single ANP C2* H2* single ANP O2* HO2* single ANP C1* N9 single ANP C1* H1* single ANP N9 C8 single ANP N9 C4 single ANP C8 N7 double ANP C8 H8 single ANP N7 C5 single ANP C5 C6 single ANP C5 C4 double ANP C6 N6 single ANP C6 N1 double ANP N6 HN61 single ANP N6 HN62 single ANP N1 C2 single ANP C2 N3 double ANP C2 H2 single ANP N3 C4 single # data_comp_ANS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ANS C1 C . 0.000 ANS C2 C . 0.000 ANS C3 C . 0.000 ANS C4 C . 0.000 ANS C4A C . 0.000 ANS C5 C . 0.000 ANS C6 C . 0.000 ANS C7 C . 0.000 ANS C8 C . 0.000 ANS C8A C . 0.000 ANS N N . 0.000 ANS CM1 C . 0.000 ANS CM2 C . 0.000 ANS S S . 0.000 ANS O1S O . 0.000 ANS O2S O . 0.000 ANS O3S O . 0.000 ANS H2 H . 0.000 ANS H3 H . 0.000 ANS H4 H . 0.000 ANS H6 H . 0.000 ANS H7 H . 0.000 ANS H8 H . 0.000 ANS HM11 H . 0.000 ANS HM12 H . 0.000 ANS HM13 H . 0.000 ANS HM21 H . 0.000 ANS HM22 H . 0.000 ANS HM23 H . 0.000 ANS HOS3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ANS C1 C2 double ANS C1 C8A single ANS C1 S single ANS C2 C3 single ANS C2 H2 single ANS C3 C4 double ANS C3 H3 single ANS C4 C4A single ANS C4 H4 single ANS C4A C5 double ANS C4A C8A single ANS C5 C6 single ANS C5 N single ANS C6 C7 double ANS C6 H6 single ANS C7 C8 single ANS C7 H7 single ANS C8 C8A double ANS C8 H8 single ANS N CM1 single ANS N CM2 single ANS CM1 HM11 single ANS CM1 HM12 single ANS CM1 HM13 single ANS CM2 HM21 single ANS CM2 HM22 single ANS CM2 HM23 single ANS S O1S double ANS S O2S double ANS S O3S single ANS O3S HOS3 single # data_comp_ANT # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ANT C1 C . 0.000 ANT C2 C . 0.000 ANT C3 C . 0.000 ANT N4 N . 0.000 ANT C5 C . 0.000 ANT O5 O . 0.000 ANT C5A C . 0.000 ANT C6 C . 0.000 ANT C7 C . 0.000 ANT C8 C . 0.000 ANT C8M C . 0.000 ANT C9 C . 0.000 ANT C9A C . 0.000 ANT O9 O . 0.000 ANT N10 N . 0.000 ANT C11 C . 0.000 ANT O11 O . 0.000 ANT C4A C . 0.000 ANT C12 C . 0.000 ANT C13 C . 0.000 ANT C14 C . 0.000 ANT O14 O . 0.000 ANT N15 N . 0.000 ANT H11 H . 0.000 ANT H12 H . 0.000 ANT H3 H . 0.000 ANT H6 H . 0.000 ANT H7 H . 0.000 ANT HM81 H . 0.000 ANT HM82 H . 0.000 ANT HM83 H . 0.000 ANT HO1 H . 0.000 ANT HN H . 0.000 ANT H_11 H . 0.000 ANT HO9 H . 0.000 ANT H4A H . 0.000 ANT H_12 H . 0.000 ANT H13 H . 0.000 ANT HN51 H . 0.000 ANT HN52 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ANT C1 C2 single ANT C1 C4A single ANT C1 H11 single ANT C1 H12 single ANT C2 C3 double ANT C2 C12 single ANT C3 N4 single ANT C3 H3 single ANT N4 C5 single ANT N4 C4A single ANT C5 C5A single ANT C5 O5 double ANT C5A C6 double ANT C5A C9A single ANT C6 C7 single ANT C6 H6 single ANT C7 C8 double ANT C7 H7 single ANT C8 C9 single ANT C8 C8M single ANT C8M HM81 single ANT C8M HM82 single ANT C8M HM83 single ANT C9 C9A double ANT C9 O9 single ANT C9A N10 single ANT O9 HO9 single ANT N10 C11 single ANT N10 HN single ANT C11 C4A single ANT C11 O11 single ANT C11 H_11 single ANT O11 HO1 single ANT C4A H4A single ANT C12 C13 double ANT C12 H_12 single ANT C13 C14 single ANT C13 H13 single ANT C14 O14 double ANT C14 N15 single ANT N15 HN51 single ANT N15 HN52 single # data_comp_AOP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AOP O1 O . 0.000 AOP C1 C . 0.000 AOP C2 C . 0.000 AOP N3 N . 0.000 AOP O4 O . 0.000 AOP C5 C . 0.000 AOP C6 C . 0.000 AOP C7 C . 0.000 AOP C8 C . 0.000 AOP C9 C . 0.000 AOP H1 H . 0.000 AOP H21 H . 0.000 AOP H22 H . 0.000 AOP HN3 H . 0.000 AOP H51 H . 0.000 AOP H52 H . 0.000 AOP H61 H . 0.000 AOP H62 H . 0.000 AOP H71 H . 0.000 AOP H72 H . 0.000 AOP H81 H . 0.000 AOP H82 H . 0.000 AOP H91 H . 0.000 AOP H92 H . 0.000 AOP H93 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type AOP O1 C1 double AOP C1 C2 single AOP C1 H1 single AOP C2 N3 single AOP C2 H21 single AOP C2 H22 single AOP N3 O4 single AOP N3 HN3 single AOP O4 C5 single AOP C5 C6 single AOP C5 H51 single AOP C5 H52 single AOP C6 C7 single AOP C6 H61 single AOP C6 H62 single AOP C7 C8 single AOP C7 H71 single AOP C7 H72 single AOP C8 C9 single AOP C8 H81 single AOP C8 H82 single AOP C9 H91 single AOP C9 H92 single AOP C9 H93 single # data_comp_AP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AP N1 N . 0.000 AP C1 C . 0.000 AP C2 C . 0.000 AP C3 C . 0.000 AP C3A C . 0.000 AP C4 C . 0.000 AP C5 C . 0.000 AP C5A C . 0.000 AP C6 C . 0.000 AP C7 C . 0.000 AP C8 C . 0.000 AP C8A C . 0.000 AP C9 C . 0.000 AP C10 C . 0.000 AP C1A C . 0.000 AP C11 C . 0.000 AP C12 C . 0.000 AP HN1 H . 0.000 AP HN2 H . 0.000 AP H2 H . 0.000 AP H3 H . 0.000 AP H4 H . 0.000 AP H5 H . 0.000 AP H6 H . 0.000 AP H7 H . 0.000 AP H8 H . 0.000 AP H9 H . 0.000 AP H10 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type AP N1 C1 single AP N1 HN1 single AP N1 HN2 single AP C1 C2 double AP C1 C1A single AP C2 C3 single AP C2 H2 single AP C3 C3A double AP C3 H3 single AP C3A C4 single AP C3A C11 single AP C4 C5 double AP C4 H4 single AP C5 C5A single AP C5 H5 single AP C5A C6 double AP C5A C12 single AP C6 C7 single AP C6 H6 single AP C7 C8 double AP C7 H7 single AP C8 C8A single AP C8 H8 single AP C8A C9 double AP C8A C12 single AP C9 C10 single AP C9 H9 single AP C10 C1A double AP C10 H10 single AP C1A C11 single AP C11 C12 double # data_comp_AP1 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AP1 C1 C . 0.000 AP1 C2 C . 0.000 AP1 C3 C . 0.000 AP1 C4 C . 0.000 AP1 C5 C . 0.000 AP1 C6 C . 0.000 AP1 C8 C . 0.000 AP1 C9 C . 0.000 AP1 C10 C . 0.000 AP1 C11 C . 0.000 AP1 C12 C . 0.000 AP1 C13 C . 0.000 AP1 C14 C . 0.000 AP1 O15 O . 0.000 AP1 C16 C . 0.000 AP1 O17 O . 0.000 AP1 C18 C . 0.000 AP1 C19 C . 0.000 AP1 C20 C . 0.000 AP1 C21 C . 0.000 AP1 C22 C . 0.000 AP1 C23 C . 0.000 AP1 C24 C . 0.000 AP1 C25 C . 0.000 AP1 C26 C . 0.000 AP1 C27 C . 0.000 AP1 C28 C . 0.000 AP1 C29 C . 0.000 AP1 C30 C . 0.000 AP1 C31 C . 0.000 AP1 C32 C . 0.000 AP1 C33 C . 0.000 AP1 C34 C . 0.000 AP1 C35 C . 0.000 AP1 O36 O . 0.000 AP1 C37 C . 0.000 AP1 C38 C . 0.000 AP1 O39 O . 0.000 AP1 O40 O . 0.000 AP1 C41 C . 0.000 AP1 C42 C . 0.000 AP1 N7 N . 0.000 AP1 O43 O . 0.000 AP1 O44 O . 0.000 AP1 O45 O . 0.000 AP1 C46 C . 0.000 AP1 C47 C . 0.000 AP1 O48 O . 0.000 AP1 O49 O . 0.000 AP1 O50 O . 0.000 AP1 H2 H . 0.000 AP1 H31 H . 0.000 AP1 H32 H . 0.000 AP1 H41 H . 0.000 AP1 H42 H . 0.000 AP1 H51 H . 0.000 AP1 H52 H . 0.000 AP1 H61 H . 0.000 AP1 H62 H . 0.000 AP1 H9 H . 0.000 AP1 H11 H . 0.000 AP1 H161 H . 0.000 AP1 H162 H . 0.000 AP1 H163 H . 0.000 AP1 H181 H . 0.000 AP1 H182 H . 0.000 AP1 H183 H . 0.000 AP1 H191 H . 0.000 AP1 H192 H . 0.000 AP1 H193 H . 0.000 AP1 H201 H . 0.000 AP1 H202 H . 0.000 AP1 H203 H . 0.000 AP1 H211 H . 0.000 AP1 H212 H . 0.000 AP1 H213 H . 0.000 AP1 H22 H . 0.000 AP1 H23 H . 0.000 AP1 H24 H . 0.000 AP1 H26 H . 0.000 AP1 H271 H . 0.000 AP1 H272 H . 0.000 AP1 H281 H . 0.000 AP1 H282 H . 0.000 AP1 H30 H . 0.000 AP1 H33 H . 0.000 AP1 H34 H . 0.000 AP1 H371 H . 0.000 AP1 H372 H . 0.000 AP1 H40 H . 0.000 AP1 H_41 H . 0.000 AP1 H421 H . 0.000 AP1 H422 H . 0.000 AP1 H423 H . 0.000 AP1 H461 H . 0.000 AP1 H462 H . 0.000 AP1 H47 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type AP1 C1 C2 single AP1 C1 O43 single AP1 C1 O44 double AP1 C2 C3 single AP1 C2 N7 single AP1 C2 H2 single AP1 C3 C4 single AP1 C3 H31 single AP1 C3 H32 single AP1 C4 C5 single AP1 C4 H41 single AP1 C4 H42 single AP1 C5 C6 single AP1 C5 H51 single AP1 C5 H52 single AP1 C6 N7 single AP1 C6 H61 single AP1 C6 H62 single AP1 C8 C9 single AP1 C8 N7 single AP1 C8 O45 double AP1 C9 C10 single AP1 C9 C46 single AP1 C9 H9 single AP1 C10 C11 double AP1 C10 C47 single AP1 C11 C12 single AP1 C11 H11 single AP1 C12 C13 double AP1 C12 O17 single AP1 C13 C14 single AP1 C13 O48 single AP1 C14 O15 single AP1 C14 C47 double AP1 O15 C18 single AP1 C16 C46 single AP1 C16 H161 single AP1 C16 H162 single AP1 C16 H163 single AP1 O17 C20 single AP1 C18 H181 single AP1 C18 H182 single AP1 C18 H183 single AP1 C19 O48 single AP1 C19 H191 single AP1 C19 H192 single AP1 C19 H193 single AP1 C20 H201 single AP1 C20 H202 single AP1 C20 H203 single AP1 C21 O50 single AP1 C21 H211 single AP1 C21 H212 single AP1 C21 H213 single AP1 C22 C23 double AP1 C22 C25 single AP1 C22 H22 single AP1 C23 C24 single AP1 C23 H23 single AP1 C24 C35 double AP1 C24 H24 single AP1 C25 C26 single AP1 C25 C41 double AP1 C26 C27 single AP1 C26 O43 single AP1 C26 H26 single AP1 C27 C28 single AP1 C27 H271 single AP1 C27 H272 single AP1 C28 C29 single AP1 C28 H281 single AP1 C28 H282 single AP1 C29 C30 double AP1 C29 C34 single AP1 C30 C31 single AP1 C30 H30 single AP1 C31 C32 double AP1 C31 O49 single AP1 C32 C33 single AP1 C32 O50 single AP1 C33 C34 double AP1 C33 H33 single AP1 C34 H34 single AP1 C35 O36 single AP1 C35 C41 single AP1 O36 C37 single AP1 C37 C38 single AP1 C37 H371 single AP1 C37 H372 single AP1 C38 O39 double AP1 C38 O40 single AP1 O40 H40 single AP1 C41 H_41 single AP1 C42 O49 single AP1 C42 H421 single AP1 C42 H422 single AP1 C42 H423 single AP1 C46 H461 single AP1 C46 H462 single AP1 C47 H47 single # data_comp_AP2 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AP2 PB P . 0.000 AP2 O1B O . 0.000 AP2 O2B O . 0.000 AP2 O3B O . 0.000 AP2 C3A C . 0.000 AP2 PA P . 0.000 AP2 O1A O . 0.000 AP2 O2A O . 0.000 AP2 O5* O . 0.000 AP2 C5* C . 0.000 AP2 C4* C . 0.000 AP2 O4* O . 0.000 AP2 C3* C . 0.000 AP2 O3* O . 0.000 AP2 C2* C . 0.000 AP2 O2* O . 0.000 AP2 C1* C . 0.000 AP2 N9 N . 0.000 AP2 C8 C . 0.000 AP2 N7 N . 0.000 AP2 C5 C . 0.000 AP2 C6 C . 0.000 AP2 N6 N . 0.000 AP2 N1 N . 0.000 AP2 C2 C . 0.000 AP2 N3 N . 0.000 AP2 C4 C . 0.000 AP2 HOB2 H . 0.000 AP2 HOB3 H . 0.000 AP2 H3A1 H . 0.000 AP2 H3A2 H . 0.000 AP2 HOA2 H . 0.000 AP2 H5*1 H . 0.000 AP2 H5*2 H . 0.000 AP2 H4* H . 0.000 AP2 H3* H . 0.000 AP2 HO3* H . 0.000 AP2 H2* H . 0.000 AP2 HO2* H . 0.000 AP2 H1* H . 0.000 AP2 H8 H . 0.000 AP2 H2 H . 0.000 AP2 HN61 H . 0.000 AP2 HN62 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type AP2 PB O1B double AP2 PB O2B single AP2 PB O3B single AP2 PB C3A single AP2 O2B HOB2 single AP2 O3B HOB3 single AP2 C3A PA single AP2 C3A H3A1 single AP2 C3A H3A2 single AP2 PA O1A double AP2 PA O2A single AP2 PA O5* single AP2 O2A HOA2 single AP2 O5* C5* single AP2 C5* C4* single AP2 C5* H5*1 single AP2 C5* H5*2 single AP2 C4* O4* single AP2 C4* C3* single AP2 C4* H4* single AP2 O4* C1* single AP2 C3* O3* single AP2 C3* C2* single AP2 C3* H3* single AP2 O3* HO3* single AP2 C2* O2* single AP2 C2* C1* single AP2 C2* H2* single AP2 O2* HO2* single AP2 C1* N9 single AP2 C1* H1* single AP2 N9 C8 single AP2 N9 C4 single AP2 C8 N7 double AP2 C8 H8 single AP2 N7 C5 single AP2 C5 C6 single AP2 C5 C4 double AP2 C6 N6 single AP2 C6 N1 double AP2 N6 HN61 single AP2 N6 HN62 single AP2 N1 C2 single AP2 C2 N3 double AP2 C2 H2 single AP2 N3 C4 single # data_comp_AP3 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AP3 C1 C . 0.000 AP3 O1 O . 0.000 AP3 OXT O . 0.000 AP3 C2 C . 0.000 AP3 C21 C . 0.000 AP3 O22 O . 0.000 AP3 C3 C . 0.000 AP3 S4 S . 0.000 AP3 C5 C . 0.000 AP3 C51 C . 0.000 AP3 C52 C . 0.000 AP3 C6 C . 0.000 AP3 C8 C . 0.000 AP3 O81 O . 0.000 AP3 O82 O . 0.000 AP3 N7 N . 0.000 AP3 C9 C . 0.000 AP3 C10 C . 0.000 AP3 HXT H . 0.000 AP3 H2 H . 0.000 AP3 HOM H . 0.000 AP3 H3 H . 0.000 AP3 H511 H . 0.000 AP3 H512 H . 0.000 AP3 H513 H . 0.000 AP3 H521 H . 0.000 AP3 H522 H . 0.000 AP3 H523 H . 0.000 AP3 H6 H . 0.000 AP3 HO H . 0.000 AP3 HN7 H . 0.000 AP3 H91 H . 0.000 AP3 H92 H . 0.000 AP3 H93 H . 0.000 AP3 H101 H . 0.000 AP3 H102 H . 0.000 AP3 H103 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type AP3 C1 O1 double AP3 C1 C2 single AP3 C1 OXT single AP3 OXT HXT single AP3 C2 C21 single AP3 C2 C3 single AP3 C2 H2 single AP3 C21 O22 single AP3 C21 C9 single AP3 C21 C10 single AP3 O22 HOM single AP3 C3 S4 single AP3 C3 N7 single AP3 C3 H3 single AP3 S4 C5 single AP3 C5 C51 single AP3 C5 C52 single AP3 C5 C6 single AP3 C51 H511 single AP3 C51 H512 single AP3 C51 H513 single AP3 C52 H521 single AP3 C52 H522 single AP3 C52 H523 single AP3 C6 C8 single AP3 C6 N7 single AP3 C6 H6 single AP3 C8 O81 double AP3 C8 O82 single AP3 O82 HO single AP3 N7 HN7 single AP3 C9 H91 single AP3 C9 H92 single AP3 C9 H93 single AP3 C10 H101 single AP3 C10 H102 single AP3 C10 H103 single # data_comp_APA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge APA C1 C . 0.000 APA O1 O . 0.000 APA OXT O . 0.000 APA C2 C . 0.000 APA O2 O . 0.000 APA C3 C . 0.000 APA 'C1'' C . 0.000 APA 'C2'' C . 0.000 APA 'C3'' C . 0.000 APA 'C4'' C . 0.000 APA 'C5'' C . 0.000 APA 'C6'' C . 0.000 APA C C . 0.000 APA N1 N . 0.000 APA N2 N . 0.000 APA HXT H . 0.000 APA H31 H . 0.000 APA H32 H . 0.000 APA 'H2'' H . 0.000 APA 'H3'' H . 0.000 APA 'H5'' H . 0.000 APA 'H6'' H . 0.000 APA HN11 H . 0.000 APA HN12 H . 0.000 APA HN2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type APA C1 C2 single APA C1 O1 double APA C1 OXT single APA OXT HXT single APA C2 C3 single APA C2 O2 double APA C3 'C1'' single APA C3 H31 single APA C3 H32 single APA 'C1'' 'C2'' double APA 'C1'' 'C6'' single APA 'C2'' 'C3'' single APA 'C2'' 'H2'' single APA 'C3'' 'C4'' double APA 'C3'' 'H3'' single APA 'C4'' 'C5'' single APA 'C4'' C single APA 'C5'' 'C6'' double APA 'C5'' 'H5'' single APA 'C6'' 'H6'' single APA C N1 single APA C N2 double APA N1 HN11 single APA N1 HN12 single APA N2 HN2 single # data_comp_APB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge APB B B . 0.000 APB O1 O . 0.000 APB O2 O . 0.000 APB C1 C . 0.000 APB C2 C . 0.000 APB C3 C . 0.000 APB C4 C . 0.000 APB C5 C . 0.000 APB C6 C . 0.000 APB N1 N . 0.000 APB HO1 H . 0.000 APB HO2 H . 0.000 APB H2 H . 0.000 APB H4 H . 0.000 APB H5 H . 0.000 APB H6 H . 0.000 APB HN11 H . 0.000 APB HN12 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type APB B O1 single APB B O2 single APB B C1 single APB O1 HO1 single APB O2 HO2 single APB C1 C2 single APB C1 C6 double APB C2 C3 double APB C2 H2 single APB C3 C4 single APB C3 N1 single APB C4 C5 double APB C4 H4 single APB C5 C6 single APB C5 H5 single APB C6 H6 single APB N1 HN11 single APB N1 HN12 single # data_comp_APC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge APC PG P . 0.000 APC O1G O . 0.000 APC O2G O . 0.000 APC O3G O . 0.000 APC PB P . 0.000 APC O1B O . 0.000 APC O2B O . 0.000 APC O3B O . 0.000 APC PA P . 0.000 APC O1A O . 0.000 APC O2A O . 0.000 APC C3A C . 0.000 APC O5* O . 0.000 APC C5* C . 0.000 APC C4* C . 0.000 APC O4* O . 0.000 APC C3* C . 0.000 APC O3* O . 0.000 APC C2* C . 0.000 APC O2* O . 0.000 APC C1* C . 0.000 APC N9 N . 0.000 APC C8 C . 0.000 APC N7 N . 0.000 APC C5 C . 0.000 APC C6 C . 0.000 APC N6 N . 0.000 APC N1 N . 0.000 APC C2 C . 0.000 APC N3 N . 0.000 APC C4 C . 0.000 APC HOG2 H . 0.000 APC HOG3 H . 0.000 APC HOB2 H . 0.000 APC HOA2 H . 0.000 APC H3A1 H . 0.000 APC H3A2 H . 0.000 APC H5*1 H . 0.000 APC H5*2 H . 0.000 APC H4* H . 0.000 APC H3* H . 0.000 APC HO3* H . 0.000 APC H2* H . 0.000 APC HO2* H . 0.000 APC H1* H . 0.000 APC H8 H . 0.000 APC H2 H . 0.000 APC HN61 H . 0.000 APC HN62 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type APC PG O3B single APC PG O1G double APC PG O2G single APC PG O3G single APC O2G HOG2 single APC O3G HOG3 single APC PB O1B double APC PB O2B single APC PB O3B single APC PB C3A single APC O2B HOB2 single APC PA O1A double APC PA O2A single APC PA C3A single APC PA O5* single APC O2A HOA2 single APC C3A H3A1 single APC C3A H3A2 single APC O5* C5* single APC C5* C4* single APC C5* H5*1 single APC C5* H5*2 single APC C4* O4* single APC C4* C3* single APC C4* H4* single APC O4* C1* single APC C3* O3* single APC C3* C2* single APC C3* H3* single APC O3* HO3* single APC C2* O2* single APC C2* C1* single APC C2* H2* single APC O2* HO2* single APC C1* N9 single APC C1* H1* single APC N9 C8 single APC N9 C4 single APC C8 N7 double APC C8 H8 single APC N7 C5 single APC C5 C6 single APC C5 C4 double APC C6 N6 single APC C6 N1 double APC N6 HN61 single APC N6 HN62 single APC N1 C2 single APC C2 N3 double APC C2 H2 single APC N3 C4 single # data_comp_APE # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge APE N N . 0.000 APE CA C . 0.000 APE CB C . 0.000 APE CG C . 0.000 APE CD1 C . 0.000 APE CD2 C . 0.000 APE CE1 C . 0.000 APE CE2 C . 0.000 APE CZ C . 0.000 APE NHO N . 0.000 APE C C . 0.000 APE O O . 0.000 APE OXT O . 0.000 APE HN1 H . 0.000 APE HN2 H . 0.000 APE HA H . 0.000 APE HB1 H . 0.000 APE HB2 H . 0.000 APE HD1 H . 0.000 APE HD2 H . 0.000 APE HE1 H . 0.000 APE HE2 H . 0.000 APE HZ H . 0.000 APE HN H . 0.000 APE HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type APE N CA single APE N HN1 single APE N HN2 single APE CA CB single APE CA NHO single APE CA HA single APE CB CG single APE CB HB1 single APE CB HB2 single APE CG CD1 double APE CG CD2 single APE CD1 CE1 single APE CD1 HD1 single APE CD2 CE2 double APE CD2 HD2 single APE CE1 CZ double APE CE1 HE1 single APE CE2 CZ single APE CE2 HE2 single APE CZ HZ single APE NHO C single APE NHO HN single APE C O double APE C OXT single APE OXT HXT single # data_comp_APF # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge APF CN2 C . 0.000 APF CN1 C . 0.000 APF ON1 O . 0.000 APF N3 N . 0.000 APF C3 C . 0.000 APF C2 C . 0.000 APF C1 C . 0.000 APF C4 C . 0.000 APF O2 O . 0.000 APF F11 F . 0.000 APF F12 F . 0.000 APF F13 F . 0.000 APF CP1 C . 0.000 APF CP2 C . 0.000 APF CP3 C . 0.000 APF CP4 C . 0.000 APF CP5 C . 0.000 APF CP6 C . 0.000 APF HC21 H . 0.000 APF HC22 H . 0.000 APF HC23 H . 0.000 APF HN3 H . 0.000 APF H3 H . 0.000 APF H41 H . 0.000 APF H42 H . 0.000 APF HP2 H . 0.000 APF HP3 H . 0.000 APF HP4 H . 0.000 APF HP5 H . 0.000 APF HP6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type APF CN2 CN1 single APF CN2 HC21 single APF CN2 HC22 single APF CN2 HC23 single APF CN1 ON1 double APF CN1 N3 single APF N3 C3 single APF N3 HN3 single APF C3 C2 single APF C3 C4 single APF C3 H3 single APF C2 C1 single APF C2 O2 double APF C1 F11 single APF C1 F12 single APF C1 F13 single APF C4 CP1 single APF C4 H41 single APF C4 H42 single APF CP1 CP2 double APF CP1 CP6 single APF CP2 CP3 single APF CP2 HP2 single APF CP3 CP4 double APF CP3 HP3 single APF CP4 CP5 single APF CP4 HP4 single APF CP5 CP6 double APF CP5 HP5 single APF CP6 HP6 single # data_comp_APG # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge APG C1 C . 0.000 APG C2 C . 0.000 APG C3 C . 0.000 APG C4 C . 0.000 APG C5 C . 0.000 APG C6 C . 0.000 APG C12 C . 0.000 APG O17 O . 0.000 APG C13 C . 0.000 APG C14 C . 0.000 APG O14 O . 0.000 APG O15 O . 0.000 APG H1 H . 0.000 APG H2 H . 0.000 APG H4 H . 0.000 APG H5 H . 0.000 APG H6 H . 0.000 APG HO17 H . 0.000 APG H141 H . 0.000 APG H142 H . 0.000 APG H143 H . 0.000 APG HO15 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type APG C1 C2 double APG C1 C6 single APG C1 H1 single APG C2 C3 single APG C2 H2 single APG C3 C4 double APG C3 C12 single APG C4 C5 single APG C4 H4 single APG C5 C6 double APG C5 H5 single APG C6 H6 single APG C12 C13 single APG C12 C14 single APG C12 O17 single APG O17 HO17 single APG C13 O14 double APG C13 O15 single APG C14 H141 single APG C14 H142 single APG C14 H143 single APG O15 HO15 single # data_comp_APH # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge APH N N . 0.000 APH CA C . 0.000 APH C C . 0.000 APH O O . 0.000 APH CB C . 0.000 APH CG C . 0.000 APH CD1 C . 0.000 APH CD2 C . 0.000 APH CE1 C . 0.000 APH CE2 C . 0.000 APH CZ C . 0.000 APH CF C . 0.000 APH NG1 N . 0.000 APH NG2 N . 0.000 APH OXT O . 0.000 APH HN1 H . 0.000 APH HN2 H . 0.000 APH HA H . 0.000 APH HB1 H . 0.000 APH HB2 H . 0.000 APH HD1 H . 0.000 APH HD2 H . 0.000 APH HE1 H . 0.000 APH HE2 H . 0.000 APH HG1 H . 0.000 APH HG21 H . 0.000 APH HG22 H . 0.000 APH HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type APH N CA single APH N HN1 single APH N HN2 single APH CA C single APH CA CB single APH CA HA single APH C O double APH C OXT single APH CB CG single APH CB HB1 single APH CB HB2 single APH CG CD1 double APH CG CD2 single APH CD1 CE1 single APH CD1 HD1 single APH CD2 CE2 double APH CD2 HD2 single APH CE1 CZ double APH CE1 HE1 single APH CE2 CZ single APH CE2 HE2 single APH CZ CF single APH CF NG1 double APH CF NG2 single APH NG1 HG1 single APH NG2 HG21 single APH NG2 HG22 single APH OXT HXT single # data_comp_API # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge API C1 C . 0.000 API C2 C . 0.000 API C3 C . 0.000 API C4 C . 0.000 API C5 C . 0.000 API C6 C . 0.000 API C7 C . 0.000 API O1 O . 0.000 API O2 O . 0.000 API O3 O . 0.000 API O4 O . 0.000 API N2 N . 0.000 API N6 N . 0.000 API H2 H . 0.000 API H31 H . 0.000 API H32 H . 0.000 API H41 H . 0.000 API H42 H . 0.000 API H51 H . 0.000 API H52 H . 0.000 API H6 H . 0.000 API HO2 H . 0.000 API HO4 H . 0.000 API HN21 H . 0.000 API HN22 H . 0.000 API HN61 H . 0.000 API HN62 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type API C1 C2 single API C1 O1 double API C1 O2 single API C2 C3 single API C2 N2 single API C2 H2 single API C3 C4 single API C3 H31 single API C3 H32 single API C4 C5 single API C4 H41 single API C4 H42 single API C5 C6 single API C5 H51 single API C5 H52 single API C6 C7 single API C6 N6 single API C6 H6 single API C7 O3 double API C7 O4 single API O2 HO2 single API O4 HO4 single API N2 HN21 single API N2 HN22 single API N6 HN61 single API N6 HN62 single # data_comp_APM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge APM N N . 0.000 APM CA C . 0.000 APM C C . 0.000 APM O O . 0.000 APM CB C . 0.000 APM CG C . 0.000 APM CD1 C . 0.000 APM CD2 C . 0.000 APM CE1 C . 0.000 APM CE2 C . 0.000 APM CZ C . 0.000 APM CF C . 0.000 APM NG1 N . 0.000 APM NG2 N . 0.000 APM OXT O . 0.000 APM HN1 H . 0.000 APM HN2 H . 0.000 APM HA H . 0.000 APM HB1 H . 0.000 APM HB2 H . 0.000 APM HD1 H . 0.000 APM HD2 H . 0.000 APM HE2 H . 0.000 APM HZ H . 0.000 APM HG1 H . 0.000 APM HG21 H . 0.000 APM HG22 H . 0.000 APM HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type APM N CA single APM N HN1 single APM N HN2 single APM CA C single APM CA CB single APM CA HA single APM C O double APM C OXT single APM CB CG single APM CB HB1 single APM CB HB2 single APM CG CD1 double APM CG CD2 single APM CD1 CE1 single APM CD1 HD1 single APM CD2 CE2 double APM CD2 HD2 single APM CE1 CZ double APM CE1 CF single APM CE2 CZ single APM CE2 HE2 single APM CZ HZ single APM CF NG1 double APM CF NG2 single APM NG1 HG1 single APM NG2 HG21 single APM NG2 HG22 single APM OXT HXT single # data_comp_APN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge APN 'C8'' C . 0.000 APN 'C7'' C . 0.000 APN 'O7'' O . 0.000 APN 'C5'' C . 0.000 APN 'C'' C . 0.000 APN 'O1'' O . 0.000 APN OXT O . 0.000 APN 'N4'' N . 0.000 APN 'C3'' C . 0.000 APN 'C2'' C . 0.000 APN 'N1'' N . 1.000 APN N9 N . 0.000 APN C8 C . 0.000 APN N7 N . 0.000 APN C5 C . 0.000 APN C6 C . 0.000 APN N6 N . 0.000 APN N1 N . 0.000 APN C2 C . 0.000 APN N3 N . 0.000 APN C4 C . 0.000 APN 'H1'1' H . 0.000 APN 'H1'2' H . 0.000 APN 'H1'3' H . 0.000 APN 'H2'1' H . 0.000 APN 'H2'2' H . 0.000 APN HXT H . 0.000 APN 'H3'1' H . 0.000 APN 'H3'2' H . 0.000 APN 'H5'1' H . 0.000 APN 'H5'2' H . 0.000 APN 'H8'1' H . 0.000 APN 'H8'2' H . 0.000 APN H8 H . 0.000 APN HN61 H . 0.000 APN HN62 H . 0.000 APN H2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type APN 'C8'' 'C7'' single APN 'C8'' N9 single APN 'C8'' 'H8'1' single APN 'C8'' 'H8'2' single APN 'C7'' 'N4'' single APN 'C7'' 'O7'' double APN 'C5'' 'N4'' single APN 'C5'' 'C'' single APN 'C5'' 'H5'1' single APN 'C5'' 'H5'2' single APN 'C'' 'O1'' double APN 'C'' OXT single APN OXT HXT single APN 'N4'' 'C3'' single APN 'C3'' 'C2'' single APN 'C3'' 'H3'1' single APN 'C3'' 'H3'2' single APN 'C2'' 'N1'' single APN 'C2'' 'H2'1' single APN 'C2'' 'H2'2' single APN 'N1'' 'H1'1' single APN 'N1'' 'H1'2' single APN 'N1'' 'H1'3' single APN N9 C8 single APN N9 C4 single APN C8 N7 double APN C8 H8 single APN N7 C5 single APN C5 C6 single APN C5 C4 double APN C6 N6 single APN C6 N1 double APN N6 HN61 single APN N6 HN62 single APN N1 C2 single APN C2 N3 double APN C2 H2 single APN N3 C4 single # data_comp_APP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge APP N1 N . 0.000 APP C C . 0.000 APP O O . 0.000 APP CM C . 0.000 APP C2 C . 0.000 APP 'C'' C . 0.000 APP O1 O . 0.000 APP O2 O . 0.000 APP C3 C . 0.000 APP C4 C . 0.000 APP C5 C . 0.000 APP C6 C . 0.000 APP HM1 H . 0.000 APP HM2 H . 0.000 APP HM3 H . 0.000 APP H2 H . 0.000 APP HO2 H . 0.000 APP H31 H . 0.000 APP H32 H . 0.000 APP H41 H . 0.000 APP H42 H . 0.000 APP H51 H . 0.000 APP H52 H . 0.000 APP H61 H . 0.000 APP H62 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type APP N1 C2 single APP N1 C6 single APP N1 C single APP C O double APP C CM single APP CM HM1 single APP CM HM2 single APP CM HM3 single APP C2 C3 single APP C2 'C'' single APP C2 H2 single APP 'C'' O1 double APP 'C'' O2 single APP O2 HO2 single APP C3 C4 single APP C3 H31 single APP C3 H32 single APP C4 C5 single APP C4 H41 single APP C4 H42 single APP C5 C6 single APP C5 H51 single APP C5 H52 single APP C6 H61 single APP C6 H62 single # data_comp_APR # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge APR N1 N . 0.000 APR C2 C . 0.000 APR N3 N . 0.000 APR C4 C . 0.000 APR C5 C . 0.000 APR C6 C . 0.000 APR N6 N . 0.000 APR N7 N . 0.000 APR C8 C . 0.000 APR N9 N . 0.000 APR C1* C . 0.000 APR C2* C . 0.000 APR O2* O . 0.000 APR C3* C . 0.000 APR O3* O . 0.000 APR O4* O . 0.000 APR C4* C . 0.000 APR C5* C . 0.000 APR O5* O . 0.000 APR PA P . 0.000 APR O1A O . 0.000 APR O2A O . 0.000 APR O3A O . 0.000 APR PB P . 0.000 APR O1B O . 0.000 APR O2B O . 0.000 APR RO5* O . 0.000 APR RC5* C . 0.000 APR RO4* O . 0.000 APR RO1* O . 0.000 APR RC1* C . 0.000 APR RO2* O . 0.000 APR RC2* C . 0.000 APR RO3* O . 0.000 APR RC3* C . 0.000 APR RC4* C . 0.000 APR H2 H . 0.000 APR H61 H . 0.000 APR H62 H . 0.000 APR H8 H . 0.000 APR H*1 H . 0.000 APR H*2 H . 0.000 APR HO*2 H . 0.000 APR H*3 H . 0.000 APR HO*3 H . 0.000 APR H*4 H . 0.000 APR H5*1 H . 0.000 APR H5*2 H . 0.000 APR HOA2 H . 0.000 APR HOB2 H . 0.000 APR H5R1 H . 0.000 APR H5R2 H . 0.000 APR HOR1 H . 0.000 APR HR*1 H . 0.000 APR HOR2 H . 0.000 APR HR*2 H . 0.000 APR HOR3 H . 0.000 APR HR*3 H . 0.000 APR HR*4 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type APR N1 C2 single APR N1 C6 double APR C2 N3 double APR C2 H2 single APR N3 C4 single APR C4 C5 double APR C4 N9 single APR C5 C6 single APR C5 N7 single APR C6 N6 single APR N6 H61 single APR N6 H62 single APR N7 C8 double APR C8 N9 single APR C8 H8 single APR N9 C1* single APR C1* C2* single APR C1* O4* single APR C1* H*1 single APR C2* O2* single APR C2* C3* single APR C2* H*2 single APR O2* HO*2 single APR C3* O3* single APR C3* C4* single APR C3* H*3 single APR O3* HO*3 single APR O4* C4* single APR C4* C5* single APR C4* H*4 single APR C5* O5* single APR C5* H5*1 single APR C5* H5*2 single APR O5* PA single APR PA O1A double APR PA O2A single APR PA O3A single APR O2A HOA2 single APR O3A PB single APR PB O1B double APR PB O2B single APR PB RO5* single APR O2B HOB2 single APR RO5* RC5* single APR RC5* RC4* single APR RC5* H5R1 single APR RC5* H5R2 single APR RO4* RC1* single APR RO4* RC4* single APR RO1* RC1* single APR RO1* HOR1 single APR RC1* RC2* single APR RC1* HR*1 single APR RO2* RC2* single APR RO2* HOR2 single APR RC2* RC3* single APR RC2* HR*2 single APR RO3* RC3* single APR RO3* HOR3 single APR RC3* RC4* single APR RC3* HR*3 single APR RC4* HR*4 single # data_comp_APT # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge APT C8 C . 0.000 APT N9 N . 0.000 APT C9 C . 0.000 APT N3 N . 1.000 APT C10 C . 0.000 APT N2 N . 0.000 APT N1 N . 0.000 APT C11 C . 0.000 APT O6 O . 0.000 APT C12 C . 0.000 APT N7 N . 0.000 APT C13 C . 0.000 APT C14 C . 0.000 APT N4 N . 0.000 APT C1 C . 0.000 APT C2 C . 0.000 APT C3 C . 0.000 APT C4 C . 0.000 APT C5 C . 0.000 APT C6 C . 0.000 APT C7 C . 0.000 APT O2 O . 0.000 APT O3 O . 0.000 APT H82 H . 0.000 APT H81 H . 0.000 APT H21 H . 0.000 APT H22 H . 0.000 APT H9 H . 0.000 APT H3 H . 0.000 APT HN4 H . 0.000 APT H1 H . 0.000 APT H2 H . 0.000 APT H4 H . 0.000 APT H5 H . 0.000 APT HO6 H . 0.000 APT HO2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type APT C8 C13 single APT C8 N4 single APT C8 H81 single APT C8 H82 single APT N9 C9 double APT N9 C14 single APT C9 N3 single APT C9 C12 single APT N3 C10 double APT N3 H3 single APT C10 N2 single APT C10 N1 single APT N2 H21 single APT N2 H22 single APT N1 C11 double APT C11 O6 single APT C11 C12 single APT O6 HO6 single APT C12 N7 double APT N7 C13 single APT C13 C14 double APT C14 H9 single APT N4 C6 single APT N4 HN4 single APT C1 C2 double APT C1 C6 single APT C1 H1 single APT C2 C3 single APT C2 H2 single APT C3 C4 double APT C3 C7 single APT C4 C5 single APT C4 H4 single APT C5 C6 double APT C5 H5 single APT C7 O2 single APT C7 O3 double APT O2 HO2 single # data_comp_APU # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge APU AP P . 0.000 APU AO1 O . 0.000 APU AO2 O . 0.000 APU AO5* O . 0.000 APU AC5* C . 0.000 APU AC4* C . 0.000 APU AO4* O . 0.000 APU AC3* C . 0.000 APU AO3* O . 0.000 APU AC2* C . 0.000 APU AO2* O . 0.000 APU AC1* C . 0.000 APU AN9 N . 0.000 APU AC8 C . 0.000 APU AN7 N . 0.000 APU AC5 C . 0.000 APU AC6 C . 0.000 APU AN6 N . 0.000 APU AN1 N . 0.000 APU AC2 C . 0.000 APU AN3 N . 0.000 APU AC4 C . 0.000 APU UN1 N . 0.000 APU UC2 C . 0.000 APU UO2 O . 0.000 APU UN3 N . 0.000 APU UC4 C . 0.000 APU UO4 O . 0.000 APU UC5 C . 0.000 APU UC6 C . 0.000 APU UC1* C . 0.000 APU UC2* C . 0.000 APU UO2* O . 0.000 APU UC3* C . 0.000 APU UO3* O . 0.000 APU UC4* C . 0.000 APU UO4* O . 0.000 APU UO5* O . 0.000 APU UC5* C . 0.000 APU UP P . 0.000 APU UO1P O . 0.000 APU UO2P O . 0.000 APU UO3P O . 0.000 APU AH8 H . 0.000 APU AH61 H . 0.000 APU AH62 H . 0.000 APU AH2 H . 0.000 APU AH51 H . 0.000 APU AH52 H . 0.000 APU AHO5 H . 0.000 APU AH4* H . 0.000 APU AH3* H . 0.000 APU AH2* H . 0.000 APU AH1* H . 0.000 APU AHO2 H . 0.000 APU HOA2 H . 0.000 APU UH51 H . 0.000 APU UH52 H . 0.000 APU UH4* H . 0.000 APU UH3* H . 0.000 APU UH2* H . 0.000 APU HO2* H . 0.000 APU UH1* H . 0.000 APU UH3 H . 0.000 APU UH5 H . 0.000 APU UH6 H . 0.000 APU UHO2 H . 0.000 APU UHO3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type APU AP AO3* single APU AP AO1 double APU AP AO2 single APU AP UO5* single APU AO2 HOA2 single APU AO5* AC5* single APU AO5* AHO5 single APU AC5* AC4* single APU AC5* AH51 single APU AC5* AH52 single APU AC4* AO4* single APU AC4* AC3* single APU AC4* AH4* single APU AO4* AC1* single APU AC3* AO3* single APU AC3* AC2* single APU AC3* AH3* single APU AC2* AO2* single APU AC2* AC1* single APU AC2* AH2* single APU AO2* AHO2 single APU AC1* AN9 single APU AC1* AH1* single APU AN9 AC8 single APU AN9 AC4 single APU AC8 AN7 double APU AC8 AH8 single APU AN7 AC5 single APU AC5 AC6 single APU AC5 AC4 double APU AC6 AN6 single APU AC6 AN1 double APU AN6 AH61 single APU AN6 AH62 single APU AN1 AC2 single APU AC2 AN3 double APU AC2 AH2 single APU AN3 AC4 single APU UN1 UC1* single APU UN1 UC2 single APU UN1 UC6 single APU UC2 UN3 single APU UC2 UO2 double APU UN3 UC4 single APU UN3 UH3 single APU UC4 UC5 single APU UC4 UO4 double APU UC5 UC6 double APU UC5 UH5 single APU UC6 UH6 single APU UC1* UO4* single APU UC1* UC2* single APU UC1* UH1* single APU UC2* UC3* single APU UC2* UO2* single APU UC2* UH2* single APU UO2* HO2* single APU UC3* UC4* single APU UC3* UO3* single APU UC3* UH3* single APU UO3* UP single APU UC4* UC5* single APU UC4* UO4* single APU UC4* UH4* single APU UO5* UC5* single APU UC5* UH51 single APU UC5* UH52 single APU UP UO1P double APU UP UO2P single APU UP UO3P single APU UO2P UHO2 single APU UO3P UHO3 single # data_comp_APY # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge APY N N . 0.000 APY CM C . 0.000 APY C2 C . 0.000 APY C3 C . 0.000 APY C4 C . 0.000 APY C5 C . 0.000 APY C6 C . 0.000 APY N1 N . 0.000 APY HN1 H . 0.000 APY HN2 H . 0.000 APY HM1 H . 0.000 APY HM2 H . 0.000 APY H3 H . 0.000 APY H4 H . 0.000 APY H5 H . 0.000 APY H6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type APY N CM single APY N HN1 single APY N HN2 single APY CM C2 single APY CM HM1 single APY CM HM2 single APY C2 C3 single APY C2 N1 double APY C3 C4 double APY C3 H3 single APY C4 C5 single APY C4 H4 single APY C5 C6 double APY C5 H5 single APY C6 N1 single APY C6 H6 single # data_comp_AQS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AQS C1 C . 0.000 AQS C2 C . 0.000 AQS C3 C . 0.000 AQS C4 C . 0.000 AQS C5 C . 0.000 AQS C6 C . 0.000 AQS O6 O . 0.000 AQS C7 C . 0.000 AQS C8 C . 0.000 AQS C9 C . 0.000 AQS C16 C . 0.000 AQS C17 C . 0.000 AQS C18 C . 0.000 AQS C19 C . 0.000 AQS O19 O . 0.000 AQS C20 C . 0.000 AQS S1 S . 0.000 AQS O1S O . 0.000 AQS O2S O . 0.000 AQS N1 N . 0.000 AQS C1A C . 0.000 AQS C2A C . 0.000 AQS C3A C . 0.000 AQS N3A N . 1.000 AQS C1B C . 0.000 AQS C2B C . 0.000 AQS C3B C . 0.000 AQS N3B N . 1.000 AQS H1 H . 0.000 AQS H2 H . 0.000 AQS H4 H . 0.000 AQS H8 H . 0.000 AQS H9 H . 0.000 AQS H16 H . 0.000 AQS H17 H . 0.000 AQS HA11 H . 0.000 AQS HA12 H . 0.000 AQS HA21 H . 0.000 AQS HA22 H . 0.000 AQS HA31 H . 0.000 AQS HA32 H . 0.000 AQS HNA1 H . 0.000 AQS HNA2 H . 0.000 AQS HNA3 H . 0.000 AQS HB11 H . 0.000 AQS HB12 H . 0.000 AQS HB21 H . 0.000 AQS HB22 H . 0.000 AQS HB31 H . 0.000 AQS HB32 H . 0.000 AQS HNB1 H . 0.000 AQS HNB2 H . 0.000 AQS HNB3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type AQS C1 C2 double AQS C1 C20 single AQS C1 H1 single AQS C2 C3 single AQS C2 H2 single AQS C3 C4 double AQS C3 S1 single AQS C4 C5 single AQS C4 H4 single AQS C5 C6 single AQS C5 C20 double AQS C6 C7 single AQS C6 O6 double AQS C7 C8 double AQS C7 C18 single AQS C8 C9 single AQS C8 H8 single AQS C9 C16 double AQS C9 H9 single AQS C16 C17 single AQS C16 H16 single AQS C17 C18 double AQS C17 H17 single AQS C18 C19 single AQS C19 C20 single AQS C19 O19 double AQS S1 N1 single AQS S1 O1S double AQS S1 O2S double AQS N1 C1A single AQS N1 C1B single AQS C1A C2A single AQS C1A HA11 single AQS C1A HA12 single AQS C2A C3A single AQS C2A HA21 single AQS C2A HA22 single AQS C3A N3A single AQS C3A HA31 single AQS C3A HA32 single AQS N3A HNA1 single AQS N3A HNA2 single AQS N3A HNA3 single AQS C1B C2B single AQS C1B HB11 single AQS C1B HB12 single AQS C2B C3B single AQS C2B HB21 single AQS C2B HB22 single AQS C3B N3B single AQS C3B HB31 single AQS C3B HB32 single AQS N3B HNB1 single AQS N3B HNB2 single AQS N3B HNB3 single # data_comp_AR1 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AR1 CA C . 0.000 AR1 OA O . 0.000 AR1 N1 N . 0.000 AR1 C11 C . 0.000 AR1 N21 N . 0.000 AR1 C31 C . 0.000 AR1 N41 N . 0.000 AR1 CN1 C . 0.000 AR1 C51 C . 0.000 AR1 C1 C . 0.000 AR1 O1 O . 0.000 AR1 N2 N . 0.000 AR1 C12 C . 0.000 AR1 N22 N . 0.000 AR1 C32 C . 0.000 AR1 N42 N . 0.000 AR1 CN2 C . 0.000 AR1 C52 C . 0.000 AR1 C2 C . 0.000 AR1 O2 O . 0.000 AR1 N3 N . 0.000 AR1 C13 C . 0.000 AR1 N23 N . 0.000 AR1 C33 C . 0.000 AR1 N43 N . 0.000 AR1 CN3 C . 0.000 AR1 C53 C . 0.000 AR1 C3 C . 0.000 AR1 O3 O . 0.000 AR1 NT N . 0.000 AR1 C1T C . 0.000 AR1 C2T C . 0.000 AR1 N3T N . 1.000 AR1 CNT C . 0.000 AR1 CMT C . 0.000 AR1 HA H . 0.000 AR1 HN1 H . 0.000 AR1 HN11 H . 0.000 AR1 HN12 H . 0.000 AR1 HN13 H . 0.000 AR1 H51 H . 0.000 AR1 HN2 H . 0.000 AR1 HN21 H . 0.000 AR1 HN22 H . 0.000 AR1 HN23 H . 0.000 AR1 H52 H . 0.000 AR1 HN3 H . 0.000 AR1 HN31 H . 0.000 AR1 HN32 H . 0.000 AR1 HN33 H . 0.000 AR1 H53 H . 0.000 AR1 HT H . 0.000 AR1 H1T1 H . 0.000 AR1 H1T2 H . 0.000 AR1 H2T1 H . 0.000 AR1 H2T2 H . 0.000 AR1 HNT H . 0.000 AR1 HNT1 H . 0.000 AR1 HNT2 H . 0.000 AR1 HNT3 H . 0.000 AR1 HMT1 H . 0.000 AR1 HMT2 H . 0.000 AR1 HMT3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type AR1 CA HA single AR1 CA OA double AR1 CA N1 single AR1 N1 HN1 single AR1 N1 C11 single AR1 C11 N21 single AR1 C11 C51 double AR1 N21 C31 double AR1 C31 N41 single AR1 C31 C1 single AR1 N41 CN1 single AR1 N41 C51 single AR1 CN1 HN11 single AR1 CN1 HN12 single AR1 CN1 HN13 single AR1 C51 H51 single AR1 C1 O1 double AR1 C1 N2 single AR1 N2 HN2 single AR1 N2 C12 single AR1 C12 N22 single AR1 C12 C52 double AR1 N22 C32 double AR1 C32 N42 single AR1 C32 C2 single AR1 N42 CN2 single AR1 N42 C52 single AR1 CN2 HN21 single AR1 CN2 HN22 single AR1 CN2 HN23 single AR1 C52 H52 single AR1 C2 O2 double AR1 C2 N3 single AR1 N3 HN3 single AR1 N3 C13 single AR1 C13 N23 single AR1 C13 C53 double AR1 N23 C33 double AR1 C33 N43 single AR1 C33 C3 single AR1 N43 CN3 single AR1 N43 C53 single AR1 CN3 HN31 single AR1 CN3 HN32 single AR1 CN3 HN33 single AR1 C53 H53 single AR1 C3 O3 double AR1 C3 NT single AR1 NT HT single AR1 NT C1T single AR1 C1T H1T1 single AR1 C1T H1T2 single AR1 C1T C2T single AR1 C2T H2T1 single AR1 C2T H2T2 single AR1 C2T N3T single AR1 N3T CNT single AR1 N3T CMT single AR1 N3T HNT single AR1 CNT HNT1 single AR1 CNT HNT2 single AR1 CNT HNT3 single AR1 CMT HMT1 single AR1 CMT HMT2 single AR1 CMT HMT3 single # data_comp_ARA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ARA C1 C . 0.000 ARA C2 C . 0.000 ARA C3 C . 0.000 ARA C4 C . 0.000 ARA C5 C . 0.000 ARA O1 O . 0.000 ARA O2 O . 0.000 ARA O3 O . 0.000 ARA O4 O . 0.000 ARA O5 O . 0.000 ARA H1 H . 0.000 ARA H2 H . 0.000 ARA H3 H . 0.000 ARA H4 H . 0.000 ARA H51 H . 0.000 ARA H52 H . 0.000 ARA HO1 H . 0.000 ARA HO2 H . 0.000 ARA HO3 H . 0.000 ARA HO4 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ARA C1 C2 single ARA C1 O1 single ARA C1 O5 single ARA C1 H1 single ARA C2 C3 single ARA C2 O2 single ARA C2 H2 single ARA C3 C4 single ARA C3 O3 single ARA C3 H3 single ARA C4 C5 single ARA C4 O4 single ARA C4 H4 single ARA C5 O5 single ARA C5 H51 single ARA C5 H52 single ARA O1 HO1 single ARA O2 HO2 single ARA O3 HO3 single ARA O4 HO4 single # data_comp_ARC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ARC O1 O . 0.000 ARC C1 C . 0.000 ARC C2 C . 0.000 ARC C3 C . 0.000 ARC C4 C . 0.000 ARC C5 C . 0.000 ARC C6 C . 0.000 ARC C7 C . 0.000 ARC C8 C . 0.000 ARC C9 C . 0.000 ARC C10 C . 0.000 ARC C11 C . 0.000 ARC C12 C . 0.000 ARC C13 C . 0.000 ARC C14 C . 0.000 ARC C15 C . 0.000 ARC C16 C . 0.000 ARC C17 C . 0.000 ARC C18 C . 0.000 ARC C19 C . 0.000 ARC C20 C . 0.000 ARC HO1 H . 0.000 ARC H11 H . 0.000 ARC H12 H . 0.000 ARC H21 H . 0.000 ARC H22 H . 0.000 ARC H3 H . 0.000 ARC H41 H . 0.000 ARC H42 H . 0.000 ARC H43 H . 0.000 ARC H51 H . 0.000 ARC H52 H . 0.000 ARC H61 H . 0.000 ARC H62 H . 0.000 ARC H71 H . 0.000 ARC H72 H . 0.000 ARC H8 H . 0.000 ARC H91 H . 0.000 ARC H92 H . 0.000 ARC H93 H . 0.000 ARC H101 H . 0.000 ARC H102 H . 0.000 ARC H111 H . 0.000 ARC H112 H . 0.000 ARC H121 H . 0.000 ARC H122 H . 0.000 ARC H13 H . 0.000 ARC H141 H . 0.000 ARC H142 H . 0.000 ARC H143 H . 0.000 ARC H151 H . 0.000 ARC H152 H . 0.000 ARC H161 H . 0.000 ARC H162 H . 0.000 ARC H171 H . 0.000 ARC H172 H . 0.000 ARC H18 H . 0.000 ARC H191 H . 0.000 ARC H192 H . 0.000 ARC H193 H . 0.000 ARC H201 H . 0.000 ARC H202 H . 0.000 ARC H203 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ARC O1 C1 single ARC O1 HO1 single ARC C1 C2 single ARC C1 H11 single ARC C1 H12 single ARC C2 C3 single ARC C2 H21 single ARC C2 H22 single ARC C3 C4 single ARC C3 C5 single ARC C3 H3 single ARC C4 H41 single ARC C4 H42 single ARC C4 H43 single ARC C5 C6 single ARC C5 H51 single ARC C5 H52 single ARC C6 C7 single ARC C6 H61 single ARC C6 H62 single ARC C7 C8 single ARC C7 H71 single ARC C7 H72 single ARC C8 C9 single ARC C8 C10 single ARC C8 H8 single ARC C9 H91 single ARC C9 H92 single ARC C9 H93 single ARC C10 C11 single ARC C10 H101 single ARC C10 H102 single ARC C11 C12 single ARC C11 H111 single ARC C11 H112 single ARC C12 C13 single ARC C12 H121 single ARC C12 H122 single ARC C13 C14 single ARC C13 C15 single ARC C13 H13 single ARC C14 H141 single ARC C14 H142 single ARC C14 H143 single ARC C15 C16 single ARC C15 H151 single ARC C15 H152 single ARC C16 C17 single ARC C16 H161 single ARC C16 H162 single ARC C17 C18 single ARC C17 H171 single ARC C17 H172 single ARC C18 C19 single ARC C18 C20 single ARC C18 H18 single ARC C19 H191 single ARC C19 H192 single ARC C19 H193 single ARC C20 H201 single ARC C20 H202 single ARC C20 H203 single # data_comp_ARI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ARI OGL O . 0.000 ARI C1 C . 0.000 ARI C2 C . 0.000 ARI C3 C . 0.000 ARI C4 C . 0.000 ARI O4 O . 0.000 ARI CME C . 0.000 ARI CO4 C . 0.000 ARI OC4 O . 0.000 ARI C5 C . 0.000 ARI O1 O . 0.000 ARI C6 C . 0.000 ARI HOG H . 0.000 ARI H1 H . 0.000 ARI H21 H . 0.000 ARI H22 H . 0.000 ARI H31 H . 0.000 ARI H32 H . 0.000 ARI H4 H . 0.000 ARI H41 H . 0.000 ARI H42 H . 0.000 ARI H43 H . 0.000 ARI H5 H . 0.000 ARI H61 H . 0.000 ARI H62 H . 0.000 ARI H63 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ARI OGL C1 single ARI OGL HOG single ARI C1 H1 single ARI C1 C2 single ARI C1 O1 single ARI C2 C3 single ARI C2 H21 single ARI C2 H22 single ARI C3 C4 single ARI C3 H31 single ARI C3 H32 single ARI C4 O4 single ARI C4 C5 single ARI C4 H4 single ARI O4 CO4 single ARI CME CO4 single ARI CME H41 single ARI CME H42 single ARI CME H43 single ARI CO4 OC4 double ARI C5 O1 single ARI C5 C6 single ARI C5 H5 single ARI C6 H61 single ARI C6 H62 single ARI C6 H63 single # data_comp_ARM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ARM N N . 0.000 ARM CA C . 0.000 ARM CB C . 0.000 ARM CG C . 0.000 ARM CD C . 0.000 ARM NE N . 0.000 ARM CZ C . 0.000 ARM NH1 N . 0.000 ARM NH2 N . 0.000 ARM C C . 0.000 ARM O O . 0.000 ARM CM C . 0.000 ARM HN1 H . 0.000 ARM HN2 H . 0.000 ARM HA H . 0.000 ARM HB1 H . 0.000 ARM HB2 H . 0.000 ARM HG1 H . 0.000 ARM HG2 H . 0.000 ARM HD1 H . 0.000 ARM HD2 H . 0.000 ARM HNE H . 0.000 ARM H_N1 H . 0.000 ARM HN21 H . 0.000 ARM HN22 H . 0.000 ARM HM1 H . 0.000 ARM HM2 H . 0.000 ARM HM3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ARM N CA single ARM N HN1 single ARM N HN2 single ARM CA CB single ARM CA C single ARM CA HA single ARM CB CG single ARM CB HB1 single ARM CB HB2 single ARM CG CD single ARM CG HG1 single ARM CG HG2 single ARM CD NE single ARM CD HD1 single ARM CD HD2 single ARM NE CZ single ARM NE HNE single ARM CZ NH1 double ARM CZ NH2 single ARM NH1 H_N1 single ARM NH2 HN21 single ARM NH2 HN22 single ARM C CM single ARM C O double ARM CM HM1 single ARM CM HM2 single ARM CM HM3 single # data_comp_ARN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ARN N N . 0.000 ARN C1 C . 0.000 ARN C2 C . 0.000 ARN C3 C . 0.000 ARN CA C . 0.000 ARN C C . 0.000 ARN O O . 0.000 ARN HN1 H . 0.000 ARN H11 H . 0.000 ARN H21 H . 0.000 ARN H22 H . 0.000 ARN H31 H . 0.000 ARN H32 H . 0.000 ARN HCA1 H . 0.000 ARN HCA2 H . 0.000 ARN HC1 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ARN N C1 double ARN N HN1 single ARN C1 C2 single ARN C1 H11 single ARN C2 C3 single ARN C2 H21 single ARN C2 H22 single ARN C3 CA single ARN C3 H31 single ARN C3 H32 single ARN CA C single ARN CA HCA1 single ARN CA HCA2 single ARN C O double ARN C HC1 single # data_comp_ARQ # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ARQ C1 C . 0.000 ARQ C2 C . 0.000 ARQ C3 C . 0.000 ARQ C4 C . 0.000 ARQ O4 O . 0.000 ARQ C30 C . 0.000 ARQ O3 O . 0.000 ARQ N1 N . 0.000 ARQ C5 C . 0.000 ARQ C6 C . 0.000 ARQ C7 C . 0.000 ARQ C8 C . 0.000 ARQ C9 C . 0.000 ARQ C10 C . 0.000 ARQ C11 C . 0.000 ARQ C12 C . 0.000 ARQ C13 C . 0.000 ARQ O1 O . 0.000 ARQ C14 C . 0.000 ARQ N2 N . 1.000 ARQ C22 C . 0.000 ARQ C15 C . 0.000 ARQ C16 C . 0.000 ARQ C17 C . 0.000 ARQ C18 C . 0.000 ARQ C19 C . 0.000 ARQ C20 C . 0.000 ARQ C21 C . 0.000 ARQ N3 N . 0.000 ARQ C23 C . 0.000 ARQ O2 O . 0.000 ARQ C27 C . 0.000 ARQ C26 C . 0.000 ARQ C25 C . 0.000 ARQ C24 C . 0.000 ARQ C28 C . 0.000 ARQ C29 C . 0.000 ARQ H21 H . 0.000 ARQ H22 H . 0.000 ARQ H23 H . 0.000 ARQ H31 H . 0.000 ARQ H32 H . 0.000 ARQ H33 H . 0.000 ARQ H41 H . 0.000 ARQ H42 H . 0.000 ARQ H43 H . 0.000 ARQ HN1 H . 0.000 ARQ H5 H . 0.000 ARQ H61 H . 0.000 ARQ H62 H . 0.000 ARQ H8 H . 0.000 ARQ H9 H . 0.000 ARQ H10 H . 0.000 ARQ H11 H . 0.000 ARQ H12 H . 0.000 ARQ H13 H . 0.000 ARQ HO1 H . 0.000 ARQ H141 H . 0.000 ARQ H142 H . 0.000 ARQ H221 H . 0.000 ARQ H222 H . 0.000 ARQ H223 H . 0.000 ARQ H151 H . 0.000 ARQ H152 H . 0.000 ARQ H17 H . 0.000 ARQ H18 H . 0.000 ARQ H19 H . 0.000 ARQ H20 H . 0.000 ARQ H_21 H . 0.000 ARQ HN3 H . 0.000 ARQ H26 H . 0.000 ARQ H25 H . 0.000 ARQ H24 H . 0.000 ARQ H28 H . 0.000 ARQ H29 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ARQ C1 C4 single ARQ C1 C2 single ARQ C1 C3 single ARQ C1 O4 single ARQ C2 H21 single ARQ C2 H22 single ARQ C2 H23 single ARQ C3 H31 single ARQ C3 H32 single ARQ C3 H33 single ARQ C4 H41 single ARQ C4 H42 single ARQ C4 H43 single ARQ O4 C30 single ARQ C30 N1 single ARQ C30 O3 double ARQ N1 C5 single ARQ N1 HN1 single ARQ C5 C6 single ARQ C5 C13 single ARQ C5 H5 single ARQ C6 C7 single ARQ C6 H61 single ARQ C6 H62 single ARQ C7 C8 double ARQ C7 C11 single ARQ C8 C9 single ARQ C8 H8 single ARQ C9 C10 double ARQ C9 H9 single ARQ C10 C12 single ARQ C10 H10 single ARQ C11 C12 double ARQ C11 H11 single ARQ C12 H12 single ARQ C13 C14 single ARQ C13 O1 single ARQ C13 H13 single ARQ O1 HO1 single ARQ C14 N2 single ARQ C14 H141 single ARQ C14 H142 single ARQ N2 C15 single ARQ N2 N3 single ARQ N2 C22 single ARQ C22 H221 single ARQ C22 H222 single ARQ C22 H223 single ARQ C15 C16 single ARQ C15 H151 single ARQ C15 H152 single ARQ C16 C17 double ARQ C16 C20 single ARQ C17 C18 single ARQ C17 H17 single ARQ C18 C19 double ARQ C18 H18 single ARQ C19 C21 single ARQ C19 H19 single ARQ C20 C21 double ARQ C20 H20 single ARQ C21 H_21 single ARQ N3 C23 single ARQ N3 HN3 single ARQ C23 O2 double ARQ C23 C27 single ARQ C27 C26 double ARQ C27 C28 single ARQ C26 C25 single ARQ C26 H26 single ARQ C25 C24 double ARQ C25 H25 single ARQ C24 C29 single ARQ C24 H24 single ARQ C28 C29 double ARQ C28 H28 single ARQ C29 H29 single # data_comp_AS1 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AS1 C1A C . 0.000 AS1 C2A C . 0.000 AS1 C3A C . 0.000 AS1 C4A C . 0.000 AS1 C5A C . 0.000 AS1 C6A C . 0.000 AS1 C7A C . 0.000 AS1 C8A C . 0.000 AS1 N2A N . 0.000 AS1 O3A O . 0.000 AS1 O4A O . 0.000 AS1 O5A O . 0.000 AS1 O6A O . 0.000 AS1 O7A O . 0.000 AS1 C1B C . 0.000 AS1 C2B C . 0.000 AS1 C3B C . 0.000 AS1 C4B C . 0.000 AS1 C5B C . 0.000 AS1 C6B C . 0.000 AS1 C7B C . 0.000 AS1 C8B C . 0.000 AS1 N2B N . 0.000 AS1 O3B O . 0.000 AS1 O4B O . 0.000 AS1 O5B O . 0.000 AS1 O6B O . 0.000 AS1 O7B O . 0.000 AS1 C1C C . 0.000 AS1 C2C C . 0.000 AS1 C3C C . 0.000 AS1 C4C C . 0.000 AS1 C5C C . 0.000 AS1 C6C C . 0.000 AS1 O2C O . 0.000 AS1 O3C O . 0.000 AS1 O4C O . 0.000 AS1 O5C O . 0.000 AS1 O6C O . 0.000 AS1 C1D C . 0.000 AS1 C2D C . 0.000 AS1 C3D C . 0.000 AS1 C4D C . 0.000 AS1 C5D C . 0.000 AS1 C6D C . 0.000 AS1 O2D O . 0.000 AS1 O3D O . 0.000 AS1 O4D O . 0.000 AS1 O5D O . 0.000 AS1 O6D O . 0.000 AS1 C1G C . 0.000 AS1 C2G C . 0.000 AS1 C3G C . 0.000 AS1 C4G C . 0.000 AS1 C5G C . 0.000 AS1 C6G C . 0.000 AS1 O2G O . 0.000 AS1 O3G O . 0.000 AS1 O4G O . 0.000 AS1 O5G O . 0.000 AS1 O6G O . 0.000 AS1 H1A1 H . 0.000 AS1 H1A2 H . 0.000 AS1 H2A H . 0.000 AS1 H3A H . 0.000 AS1 H4A H . 0.000 AS1 H5A H . 0.000 AS1 H6A1 H . 0.000 AS1 H6A2 H . 0.000 AS1 H8A1 H . 0.000 AS1 H8A2 H . 0.000 AS1 H8A3 H . 0.000 AS1 HNA2 H . 0.000 AS1 HOA3 H . 0.000 AS1 HOA6 H . 0.000 AS1 H1B H . 0.000 AS1 H2B H . 0.000 AS1 H3B H . 0.000 AS1 H4B H . 0.000 AS1 H5B H . 0.000 AS1 H6B1 H . 0.000 AS1 H6B2 H . 0.000 AS1 H8B1 H . 0.000 AS1 H8B2 H . 0.000 AS1 H8B3 H . 0.000 AS1 HNB2 H . 0.000 AS1 HOB3 H . 0.000 AS1 HOB6 H . 0.000 AS1 H1C H . 0.000 AS1 H2C H . 0.000 AS1 H3C H . 0.000 AS1 H4C H . 0.000 AS1 H5C H . 0.000 AS1 H6C1 H . 0.000 AS1 H6C2 H . 0.000 AS1 HOC2 H . 0.000 AS1 HOC4 H . 0.000 AS1 HOC6 H . 0.000 AS1 H1D H . 0.000 AS1 H2D H . 0.000 AS1 H3D H . 0.000 AS1 H4D H . 0.000 AS1 H5D H . 0.000 AS1 H6D1 H . 0.000 AS1 H6D2 H . 0.000 AS1 HOD3 H . 0.000 AS1 HOD4 H . 0.000 AS1 HOD6 H . 0.000 AS1 H1G H . 0.000 AS1 H2G H . 0.000 AS1 H3G H . 0.000 AS1 H4G H . 0.000 AS1 H5G H . 0.000 AS1 H6G1 H . 0.000 AS1 H6G2 H . 0.000 AS1 HOG2 H . 0.000 AS1 HOG3 H . 0.000 AS1 HOG4 H . 0.000 AS1 HOG6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type AS1 C1A C2A single AS1 C1A O5A single AS1 C1A H1A1 single AS1 C1A H1A2 single AS1 C2A C3A single AS1 C2A N2A single AS1 C2A H2A single AS1 C3A C4A single AS1 C3A O3A single AS1 C3A H3A single AS1 C4A C5A single AS1 C4A O4A single AS1 C4A H4A single AS1 C5A C6A single AS1 C5A O5A single AS1 C5A H5A single AS1 C6A O6A single AS1 C6A H6A1 single AS1 C6A H6A2 single AS1 C7A C8A single AS1 C7A N2A single AS1 C7A O7A double AS1 C8A H8A1 single AS1 C8A H8A2 single AS1 C8A H8A3 single AS1 N2A HNA2 single AS1 O3A HOA3 single AS1 O4A C1B single AS1 O6A HOA6 single AS1 C1B C2B single AS1 C1B O5B single AS1 C1B H1B single AS1 C2B C3B single AS1 C2B N2B single AS1 C2B H2B single AS1 C3B C4B single AS1 C3B O3B single AS1 C3B H3B single AS1 C4B C5B single AS1 C4B O4B single AS1 C4B H4B single AS1 C5B C6B single AS1 C5B O5B single AS1 C5B H5B single AS1 C6B O6B single AS1 C6B H6B1 single AS1 C6B H6B2 single AS1 C7B C8B single AS1 C7B N2B single AS1 C7B O7B double AS1 C8B H8B1 single AS1 C8B H8B2 single AS1 C8B H8B3 single AS1 N2B HNB2 single AS1 O3B HOB3 single AS1 O4B C1C single AS1 O6B HOB6 single AS1 C1C C2C single AS1 C1C O5C single AS1 C1C H1C single AS1 C2C C3C single AS1 C2C O2C single AS1 C2C H2C single AS1 C3C C4C single AS1 C3C O3C single AS1 C3C H3C single AS1 C4C C5C single AS1 C4C O4C single AS1 C4C H4C single AS1 C5C C6C single AS1 C5C O5C single AS1 C5C H5C single AS1 C6C O6C single AS1 C6C H6C1 single AS1 C6C H6C2 single AS1 O2C HOC2 single AS1 O3C C1D single AS1 O4C HOC4 single AS1 O6C HOC6 single AS1 C1D C2D single AS1 C1D O5D single AS1 C1D H1D single AS1 C2D C3D single AS1 C2D O2D single AS1 C2D H2D single AS1 C3D C4D single AS1 C3D O3D single AS1 C3D H3D single AS1 C4D C5D single AS1 C4D O4D single AS1 C4D H4D single AS1 C5D C6D single AS1 C5D O5D single AS1 C5D H5D single AS1 C6D O6D single AS1 C6D H6D1 single AS1 C6D H6D2 single AS1 O2D C1G single AS1 O3D HOD3 single AS1 O4D HOD4 single AS1 O6D HOD6 single AS1 C1G C2G single AS1 C1G O5G single AS1 C1G H1G single AS1 C2G C3G single AS1 C2G O2G single AS1 C2G H2G single AS1 C3G C4G single AS1 C3G O3G single AS1 C3G H3G single AS1 C4G C5G single AS1 C4G O4G single AS1 C4G H4G single AS1 C5G C6G single AS1 C5G O5G single AS1 C5G H5G single AS1 C6G O6G single AS1 C6G H6G1 single AS1 C6G H6G2 single AS1 O2G HOG2 single AS1 O3G HOG3 single AS1 O4G HOG4 single AS1 O6G HOG6 single # data_comp_AS2 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AS2 C1A C . 0.000 AS2 C2A C . 0.000 AS2 C3A C . 0.000 AS2 C4A C . 0.000 AS2 C5A C . 0.000 AS2 C6A C . 0.000 AS2 C7A C . 0.000 AS2 C8A C . 0.000 AS2 N2A N . 0.000 AS2 O3A O . 0.000 AS2 O4A O . 0.000 AS2 O5A O . 0.000 AS2 O6A O . 0.000 AS2 O7A O . 0.000 AS2 C1B C . 0.000 AS2 C2B C . 0.000 AS2 C3B C . 0.000 AS2 C4B C . 0.000 AS2 C5B C . 0.000 AS2 C6B C . 0.000 AS2 C7B C . 0.000 AS2 C8B C . 0.000 AS2 N2B N . 0.000 AS2 O3B O . 0.000 AS2 O4B O . 0.000 AS2 O5B O . 0.000 AS2 O6B O . 0.000 AS2 O7B O . 0.000 AS2 C1C C . 0.000 AS2 C2C C . 0.000 AS2 C3C C . 0.000 AS2 C4C C . 0.000 AS2 C5C C . 0.000 AS2 C6C C . 0.000 AS2 O2C O . 0.000 AS2 O3C O . 0.000 AS2 O4C O . 0.000 AS2 O5C O . 0.000 AS2 O6C O . 0.000 AS2 C1D C . 0.000 AS2 C2D C . 0.000 AS2 C3D C . 0.000 AS2 C4D C . 0.000 AS2 C5D C . 0.000 AS2 C6D C . 0.000 AS2 O2D O . 0.000 AS2 O3D O . 0.000 AS2 O4D O . 0.000 AS2 O5D O . 0.000 AS2 O6D O . 0.000 AS2 C1G C . 0.000 AS2 C2G C . 0.000 AS2 C3G C . 0.000 AS2 C4G C . 0.000 AS2 C5G C . 0.000 AS2 C6G C . 0.000 AS2 O2G O . 0.000 AS2 O3G O . 0.000 AS2 O4G O . 0.000 AS2 O5G O . 0.000 AS2 O6G O . 0.000 AS2 C1E C . 0.000 AS2 C2E C . 0.000 AS2 C3E C . 0.000 AS2 C4E C . 0.000 AS2 C5E C . 0.000 AS2 C6E C . 0.000 AS2 O2E O . 0.000 AS2 O3E O . 0.000 AS2 O4E O . 0.000 AS2 O5E O . 0.000 AS2 O6E O . 0.000 AS2 C1F C . 0.000 AS2 C2F C . 0.000 AS2 C3F C . 0.000 AS2 C4F C . 0.000 AS2 C5F C . 0.000 AS2 C6F C . 0.000 AS2 O2F O . 0.000 AS2 O3F O . 0.000 AS2 O4F O . 0.000 AS2 O5F O . 0.000 AS2 O6F O . 0.000 AS2 C1H C . 0.000 AS2 C2H C . 0.000 AS2 C3H C . 0.000 AS2 C4H C . 0.000 AS2 C5H C . 0.000 AS2 C6H C . 0.000 AS2 O2H O . 0.000 AS2 O3H O . 0.000 AS2 O4H O . 0.000 AS2 O5H O . 0.000 AS2 O6H O . 0.000 AS2 H1A1 H . 0.000 AS2 H1A2 H . 0.000 AS2 H2A H . 0.000 AS2 H3A H . 0.000 AS2 H4A H . 0.000 AS2 H5A H . 0.000 AS2 H6A1 H . 0.000 AS2 H6A2 H . 0.000 AS2 H8A1 H . 0.000 AS2 H8A2 H . 0.000 AS2 H8A3 H . 0.000 AS2 HNA2 H . 0.000 AS2 HOA3 H . 0.000 AS2 HOA6 H . 0.000 AS2 H1B H . 0.000 AS2 H2B H . 0.000 AS2 H3B H . 0.000 AS2 H4B H . 0.000 AS2 H5B H . 0.000 AS2 H6B1 H . 0.000 AS2 H6B2 H . 0.000 AS2 H8B1 H . 0.000 AS2 H8B2 H . 0.000 AS2 H8B3 H . 0.000 AS2 HNB2 H . 0.000 AS2 HOB3 H . 0.000 AS2 HOB6 H . 0.000 AS2 H1C H . 0.000 AS2 H2C H . 0.000 AS2 H3C H . 0.000 AS2 H4C H . 0.000 AS2 H5C H . 0.000 AS2 H6C1 H . 0.000 AS2 H6C2 H . 0.000 AS2 HOC2 H . 0.000 AS2 HOC4 H . 0.000 AS2 H1D H . 0.000 AS2 H2D H . 0.000 AS2 H3D H . 0.000 AS2 H4D H . 0.000 AS2 H5D H . 0.000 AS2 H6D1 H . 0.000 AS2 H6D2 H . 0.000 AS2 HOD3 H . 0.000 AS2 HOD4 H . 0.000 AS2 HOD6 H . 0.000 AS2 H1G H . 0.000 AS2 H2G H . 0.000 AS2 H3G H . 0.000 AS2 H4G H . 0.000 AS2 H5G H . 0.000 AS2 H6G1 H . 0.000 AS2 H6G2 H . 0.000 AS2 HOG3 H . 0.000 AS2 HOG4 H . 0.000 AS2 HOG6 H . 0.000 AS2 H1E H . 0.000 AS2 H2E H . 0.000 AS2 H3E H . 0.000 AS2 H4E H . 0.000 AS2 H5E H . 0.000 AS2 H6E1 H . 0.000 AS2 H6E2 H . 0.000 AS2 HOE2 H . 0.000 AS2 HOE4 H . 0.000 AS2 HOE6 H . 0.000 AS2 H1F H . 0.000 AS2 H2F H . 0.000 AS2 H3F H . 0.000 AS2 H4F H . 0.000 AS2 H5F H . 0.000 AS2 H6F1 H . 0.000 AS2 H6F2 H . 0.000 AS2 HOF2 H . 0.000 AS2 HOF3 H . 0.000 AS2 HOF4 H . 0.000 AS2 HOF6 H . 0.000 AS2 H1H H . 0.000 AS2 H2H H . 0.000 AS2 H3H H . 0.000 AS2 H4H H . 0.000 AS2 H5H H . 0.000 AS2 H6H1 H . 0.000 AS2 H6H2 H . 0.000 AS2 HOH2 H . 0.000 AS2 HOH3 H . 0.000 AS2 HOH4 H . 0.000 AS2 HOH6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type AS2 C1A C2A single AS2 C1A O5A single AS2 C1A H1A1 single AS2 C1A H1A2 single AS2 C2A C3A single AS2 C2A N2A single AS2 C2A H2A single AS2 C3A C4A single AS2 C3A O3A single AS2 C3A H3A single AS2 C4A C5A single AS2 C4A O4A single AS2 C4A H4A single AS2 C5A C6A single AS2 C5A O5A single AS2 C5A H5A single AS2 C6A O6A single AS2 C6A H6A1 single AS2 C6A H6A2 single AS2 C7A C8A single AS2 C7A N2A single AS2 C7A O7A double AS2 C8A H8A1 single AS2 C8A H8A2 single AS2 C8A H8A3 single AS2 N2A HNA2 single AS2 O3A HOA3 single AS2 O4A C1B single AS2 O6A HOA6 single AS2 C1B C2B single AS2 C1B O5B single AS2 C1B H1B single AS2 C2B C3B single AS2 C2B N2B single AS2 C2B H2B single AS2 C3B C4B single AS2 C3B O3B single AS2 C3B H3B single AS2 C4B C5B single AS2 C4B O4B single AS2 C4B H4B single AS2 C5B C6B single AS2 C5B O5B single AS2 C5B H5B single AS2 C6B O6B single AS2 C6B H6B1 single AS2 C6B H6B2 single AS2 C7B C8B single AS2 C7B N2B single AS2 C7B O7B double AS2 C8B H8B1 single AS2 C8B H8B2 single AS2 C8B H8B3 single AS2 N2B HNB2 single AS2 O3B HOB3 single AS2 O4B C1C single AS2 O6B HOB6 single AS2 C1C C2C single AS2 C1C O5C single AS2 C1C H1C single AS2 C2C C3C single AS2 C2C O2C single AS2 C2C H2C single AS2 C3C C4C single AS2 C3C O3C single AS2 C3C H3C single AS2 C4C C5C single AS2 C4C O4C single AS2 C4C H4C single AS2 C5C C6C single AS2 C5C O5C single AS2 C5C H5C single AS2 C6C O6C single AS2 C6C H6C1 single AS2 C6C H6C2 single AS2 O2C HOC2 single AS2 O3C C1D single AS2 O4C HOC4 single AS2 O6C C1E single AS2 C1D C2D single AS2 C1D O5D single AS2 C1D H1D single AS2 C2D C3D single AS2 C2D O2D single AS2 C2D H2D single AS2 C3D C4D single AS2 C3D O3D single AS2 C3D H3D single AS2 C4D C5D single AS2 C4D O4D single AS2 C4D H4D single AS2 C5D C6D single AS2 C5D O5D single AS2 C5D H5D single AS2 C6D O6D single AS2 C6D H6D1 single AS2 C6D H6D2 single AS2 O2D C1G single AS2 O3D HOD3 single AS2 O4D HOD4 single AS2 O6D HOD6 single AS2 C1G C2G single AS2 C1G O5G single AS2 C1G H1G single AS2 C2G C3G single AS2 C2G O2G single AS2 C2G H2G single AS2 C3G C4G single AS2 C3G O3G single AS2 C3G H3G single AS2 C4G C5G single AS2 C4G O4G single AS2 C4G H4G single AS2 C5G C6G single AS2 C5G O5G single AS2 C5G H5G single AS2 C6G O6G single AS2 C6G H6G1 single AS2 C6G H6G2 single AS2 O2G C1H single AS2 O3G HOG3 single AS2 O4G HOG4 single AS2 O6G HOG6 single AS2 C1E C2E single AS2 C1E O5E single AS2 C1E H1E single AS2 C2E C3E single AS2 C2E O2E single AS2 C2E H2E single AS2 C3E C4E single AS2 C3E O3E single AS2 C3E H3E single AS2 C4E C5E single AS2 C4E O4E single AS2 C4E H4E single AS2 C5E C6E single AS2 C5E O5E single AS2 C5E H5E single AS2 C6E O6E single AS2 C6E H6E1 single AS2 C6E H6E2 single AS2 O2E HOE2 single AS2 O3E C1F single AS2 O4E HOE4 single AS2 O6E HOE6 single AS2 C1F C2F single AS2 C1F O5F single AS2 C1F H1F single AS2 C2F C3F single AS2 C2F O2F single AS2 C2F H2F single AS2 C3F C4F single AS2 C3F O3F single AS2 C3F H3F single AS2 C4F C5F single AS2 C4F O4F single AS2 C4F H4F single AS2 C5F C6F single AS2 C5F O5F single AS2 C5F H5F single AS2 C6F O6F single AS2 C6F H6F1 single AS2 C6F H6F2 single AS2 O2F HOF2 single AS2 O3F HOF3 single AS2 O4F HOF4 single AS2 O6F HOF6 single AS2 C1H C2H single AS2 C1H O5H single AS2 C1H H1H single AS2 C2H C3H single AS2 C2H O2H single AS2 C2H H2H single AS2 C3H C4H single AS2 C3H O3H single AS2 C3H H3H single AS2 C4H C5H single AS2 C4H O4H single AS2 C4H H4H single AS2 C5H C6H single AS2 C5H O5H single AS2 C5H H5H single AS2 C6H O6H single AS2 C6H H6H1 single AS2 C6H H6H2 single AS2 O2H HOH2 single AS2 O3H HOH3 single AS2 O4H HOH4 single AS2 O6H HOH6 single # data_comp_ASC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ASC C1 C . 0.000 ASC C2 C . 0.000 ASC C3 C . 0.000 ASC C4 C . 0.000 ASC C5 C . 0.000 ASC C6 C . 0.000 ASC O1 O . 0.000 ASC O2 O . 0.000 ASC O3 O . 0.000 ASC O4 O . 0.000 ASC O5 O . 0.000 ASC O6 O . 0.000 ASC H4 H . 0.000 ASC H5 H . 0.000 ASC H61 H . 0.000 ASC H62 H . 0.000 ASC HO2 H . 0.000 ASC HO3 H . 0.000 ASC HO5 H . 0.000 ASC HO6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ASC C1 C2 single ASC C1 O1 double ASC C1 O4 single ASC C2 C3 double ASC C2 O2 single ASC C3 C4 single ASC C3 O3 single ASC C4 C5 single ASC C4 O4 single ASC C4 H4 single ASC C5 C6 single ASC C5 O5 single ASC C5 H5 single ASC C6 O6 single ASC C6 H61 single ASC C6 H62 single ASC O2 HO2 single ASC O3 HO3 single ASC O5 HO5 single ASC O6 HO6 single # data_comp_ASE # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ASE C1 C . 0.000 ASE C2 C . 0.000 ASE C3 C . 0.000 ASE C4 C . 0.000 ASE C5 C . 0.000 ASE C6 C . 0.000 ASE C7 C . 0.000 ASE C8 C . 0.000 ASE N9 N . 0.000 ASE O10 O . 0.000 ASE C11 C . 0.000 ASE C12 C . 0.000 ASE N13 N . 0.000 ASE C14 C . 0.000 ASE C15 C . 0.000 ASE O16 O . 0.000 ASE H2 H . 0.000 ASE H4 H . 0.000 ASE H5 H . 0.000 ASE H8 H . 0.000 ASE HN9 H . 0.000 ASE HO0 H . 0.000 ASE H111 H . 0.000 ASE H112 H . 0.000 ASE H121 H . 0.000 ASE H122 H . 0.000 ASE HN3 H . 0.000 ASE H151 H . 0.000 ASE H152 H . 0.000 ASE H153 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ASE C1 C2 double ASE C1 C4 single ASE C1 O10 single ASE C2 C3 single ASE C2 H2 single ASE C3 C6 double ASE C3 C7 single ASE C4 C5 double ASE C4 H4 single ASE C5 C6 single ASE C5 H5 single ASE C6 N9 single ASE C7 C8 double ASE C7 C11 single ASE C8 N9 single ASE C8 H8 single ASE N9 HN9 single ASE O10 HO0 single ASE C11 C12 single ASE C11 H111 single ASE C11 H112 single ASE C12 N13 single ASE C12 H121 single ASE C12 H122 single ASE N13 C14 single ASE N13 HN3 single ASE C14 C15 single ASE C14 O16 double ASE C15 H151 single ASE C15 H152 single ASE C15 H153 single # data_comp_ASG # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ASG C1 C . 0.000 ASG C2 C . 0.000 ASG C3 C . 0.000 ASG C4 C . 0.000 ASG C5 C . 0.000 ASG C6 C . 0.000 ASG C7 C . 0.000 ASG C8 C . 0.000 ASG O1 O . 0.000 ASG N N . 0.000 ASG O3 O . 0.000 ASG O4 O . 0.000 ASG O5 O . 0.000 ASG O6 O . 0.000 ASG O7 O . 0.000 ASG OSA O . 0.000 ASG OSB O . 0.000 ASG OSC O . 0.000 ASG S S . 0.000 ASG H1 H . 0.000 ASG H2 H . 0.000 ASG H3 H . 0.000 ASG H4 H . 0.000 ASG H5 H . 0.000 ASG H6A H . 0.000 ASG H6B H . 0.000 ASG HN H . 0.000 ASG H8A H . 0.000 ASG H8B H . 0.000 ASG H8C H . 0.000 ASG HO1 H . 0.000 ASG HO3 H . 0.000 ASG HO6 H . 0.000 ASG HOA H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ASG C1 C2 single ASG C1 O1 single ASG C1 O5 single ASG C1 H1 single ASG C2 C3 single ASG C2 N single ASG C2 H2 single ASG C3 C4 single ASG C3 O3 single ASG C3 H3 single ASG C4 C5 single ASG C4 O4 single ASG C4 H4 single ASG C5 C6 single ASG C5 O5 single ASG C5 H5 single ASG C6 O6 single ASG C6 H6A single ASG C6 H6B single ASG C7 C8 single ASG C7 N single ASG C7 O7 double ASG C8 H8A single ASG C8 H8B single ASG C8 H8C single ASG O1 HO1 single ASG N HN single ASG O3 HO3 single ASG O4 S single ASG O6 HO6 single ASG OSA S single ASG OSA HOA single ASG OSB S double ASG OSC S double # data_comp_ASK # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ASK N N . 0.000 ASK CA C . 0.000 ASK CB C . 0.000 ASK CG C . 0.000 ASK OD1 O . 0.000 ASK OD2 O . 0.000 ASK C C . 0.000 ASK O O . 0.000 ASK CM C . 0.000 ASK HN1 H . 0.000 ASK HN2 H . 0.000 ASK HA H . 0.000 ASK HB1 H . 0.000 ASK HB2 H . 0.000 ASK HOD H . 0.000 ASK HM1 H . 0.000 ASK HM2 H . 0.000 ASK HM3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ASK N CA single ASK N HN1 single ASK N HN2 single ASK CA CB single ASK CA C single ASK CA HA single ASK CB CG single ASK CB HB1 single ASK CB HB2 single ASK CG OD1 double ASK CG OD2 single ASK OD2 HOD single ASK C O double ASK C CM single ASK CM HM1 single ASK CM HM2 single ASK CM HM3 single # data_comp_ASL # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ASL N N . 0.000 ASL CA C . 0.000 ASL C C . 0.000 ASL O O . 0.000 ASL CB C . 0.000 ASL CG C . 0.000 ASL OD1 O . 0.000 ASL OD2 O . 0.000 ASL C3 C . 0.000 ASL C2 C . 0.000 ASL C1 C . 0.000 ASL O1 O . 0.000 ASL O2 O . 0.000 ASL OXT O . 0.000 ASL HXT H . 0.000 ASL HCA H . 0.000 ASL H H . 0.000 ASL HN2 H . 0.000 ASL HB1 H . 0.000 ASL HB2 H . 0.000 ASL HC2 H . 0.000 ASL HO1 H . 0.000 ASL HC31 H . 0.000 ASL HC32 H . 0.000 ASL HC33 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ASL N CA single ASL N H single ASL N HN2 single ASL CA C single ASL CA CB single ASL CA HCA single ASL C O double ASL C OXT single ASL CB CG single ASL CB HB1 single ASL CB HB2 single ASL CG OD1 single ASL CG OD2 double ASL OD1 C2 single ASL C3 C2 single ASL C3 HC31 single ASL C3 HC32 single ASL C3 HC33 single ASL C2 C1 single ASL C2 HC2 single ASL C1 O1 single ASL C1 O2 double ASL O1 HO1 single ASL OXT HXT single # data_comp_ASM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ASM N N . 0.000 ASM CA C . 0.000 ASM C C . 0.000 ASM O O . 0.000 ASM CB C . 0.000 ASM CG C . 0.000 ASM OD1 O . 0.000 ASM OD2 O . 0.000 ASM C2 C . 0.000 ASM C1 C . 0.000 ASM O1 O . 0.000 ASM O2 O . 0.000 ASM OXT O . 0.000 ASM HXT H . 0.000 ASM HCA H . 0.000 ASM H H . 0.000 ASM HN2 H . 0.000 ASM HB1 H . 0.000 ASM HB2 H . 0.000 ASM HC21 H . 0.000 ASM HC22 H . 0.000 ASM HO1 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ASM N CA single ASM N H single ASM N HN2 single ASM CA C single ASM CA CB single ASM CA HCA single ASM C O double ASM C OXT single ASM CB CG single ASM CB HB1 single ASM CB HB2 single ASM CG OD1 single ASM CG OD2 double ASM OD1 C2 single ASM C2 C1 single ASM C2 HC21 single ASM C2 HC22 single ASM C1 O1 single ASM C1 O2 double ASM O1 HO1 single ASM OXT HXT single # data_comp_ASO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ASO C1 C . 0.000 ASO C2 C . 0.000 ASO C3 C . 0.000 ASO C4 C . 0.000 ASO C5 C . 0.000 ASO C6 C . 0.000 ASO O2 O . 0.000 ASO O3 O . 0.000 ASO O4 O . 0.000 ASO O5 O . 0.000 ASO O6 O . 0.000 ASO H11 H . 0.000 ASO H12 H . 0.000 ASO H2 H . 0.000 ASO H3 H . 0.000 ASO H4 H . 0.000 ASO H5 H . 0.000 ASO H61 H . 0.000 ASO H62 H . 0.000 ASO HO2 H . 0.000 ASO HO3 H . 0.000 ASO HO4 H . 0.000 ASO HO6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ASO C1 C2 single ASO C1 O5 single ASO C1 H11 single ASO C1 H12 single ASO C2 C3 single ASO C2 O2 single ASO C2 H2 single ASO C3 C4 single ASO C3 O3 single ASO C3 H3 single ASO C4 C5 single ASO C4 O4 single ASO C4 H4 single ASO C5 C6 single ASO C5 O5 single ASO C5 H5 single ASO C6 O6 single ASO C6 H61 single ASO C6 H62 single ASO O2 HO2 single ASO O3 HO3 single ASO O4 HO4 single ASO O6 HO6 single # data_comp_ASQ # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ASQ N N . 0.000 ASQ CA C . 0.000 ASQ C C . 0.000 ASQ O O . 0.000 ASQ CB C . 0.000 ASQ CG C . 0.000 ASQ OD1 O . 0.000 ASQ OD2 O . 0.000 ASQ OXT O . 0.000 ASQ P P . 0.000 ASQ O1P O . 0.000 ASQ O2P O . 0.000 ASQ O3P O . 0.000 ASQ H H . 0.000 ASQ HN2 H . 0.000 ASQ HA H . 0.000 ASQ HB1 H . 0.000 ASQ HB2 H . 0.000 ASQ HXT H . 0.000 ASQ HOP2 H . 0.000 ASQ HOP3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ASQ N CA single ASQ N H single ASQ N HN2 single ASQ CA C single ASQ CA CB single ASQ CA HA single ASQ C O double ASQ C OXT single ASQ CB CG single ASQ CB HB1 single ASQ CB HB2 single ASQ CG OD1 double ASQ CG OD2 single ASQ OD2 P single ASQ OXT HXT single ASQ P O1P double ASQ P O2P single ASQ P O3P single ASQ O2P HOP2 single ASQ O3P HOP3 single # data_comp_ASX # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ASX N N . 0.000 ASX CA C . 0.000 ASX C C . 0.000 ASX O O . 0.000 ASX CB C . 0.000 ASX CG C . 0.000 ASX AD1 N . 0.000 ASX AD2 N . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ASX N CA single ASX CA C single ASX CA CB single ASX C O single ASX CB CG single ASX CG AD1 single ASX CG AD2 single # data_comp_ATC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ATC C1 C . 0.000 ATC O1 O . 0.000 ATC C2 C . 0.000 ATC C21 C . 0.000 ATC O21 O . 0.000 ATC N21 N . 0.000 ATC C3 C . 0.000 ATC O3 O . 0.000 ATC C4 C . 0.000 ATC N4 N . 0.000 ATC C42 C . 0.000 ATC C43 C . 0.000 ATC C41 C . 0.000 ATC C5 C . 0.000 ATC C51 C . 0.000 ATC C6 C . 0.000 ATC C61 C . 0.000 ATC C7 C . 0.000 ATC C8 C . 0.000 ATC C9 C . 0.000 ATC C10 C . 0.000 ATC O10 O . 0.000 ATC C1A C . 0.000 ATC C11 C . 0.000 ATC O11 O . 0.000 ATC C1B C . 0.000 ATC C12 C . 0.000 ATC O12 O . 0.000 ATC C1C C . 0.000 ATC O1C O . 0.000 ATC N9 N . 0.000 ATC C91 C . 0.000 ATC O91 O . 0.000 ATC C92 C . 0.000 ATC N92 N . 0.000 ATC C93 C . 0.000 ATC C94 C . 0.000 ATC HN21 H . 0.000 ATC HN22 H . 0.000 ATC HO3 H . 0.000 ATC H4 H . 0.000 ATC H421 H . 0.000 ATC H422 H . 0.000 ATC H423 H . 0.000 ATC H431 H . 0.000 ATC H432 H . 0.000 ATC H433 H . 0.000 ATC H41 H . 0.000 ATC H51 H . 0.000 ATC H52 H . 0.000 ATC H_51 H . 0.000 ATC H61 H . 0.000 ATC H62 H . 0.000 ATC H7 H . 0.000 ATC H8 H . 0.000 ATC H10 H . 0.000 ATC HO2 H . 0.000 ATC HOC1 H . 0.000 ATC HN9 H . 0.000 ATC H921 H . 0.000 ATC H922 H . 0.000 ATC H931 H . 0.000 ATC H932 H . 0.000 ATC H933 H . 0.000 ATC H941 H . 0.000 ATC H942 H . 0.000 ATC H943 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ATC C1 O1 double ATC C1 C2 single ATC C1 C1C single ATC C2 C21 single ATC C2 C3 double ATC C21 O21 double ATC C21 N21 single ATC N21 HN21 single ATC N21 HN22 single ATC C3 O3 single ATC C3 C4 single ATC O3 HO3 single ATC C4 N4 single ATC C4 C41 single ATC C4 H4 single ATC N4 C42 single ATC N4 C43 single ATC C42 H421 single ATC C42 H422 single ATC C42 H423 single ATC C43 H431 single ATC C43 H432 single ATC C43 H433 single ATC C41 C5 single ATC C41 C1C single ATC C41 H41 single ATC C5 C51 single ATC C5 H51 single ATC C5 H52 single ATC C51 C6 single ATC C51 C1B single ATC C51 H_51 single ATC C6 C61 single ATC C6 H61 single ATC C6 H62 single ATC C61 C7 double ATC C61 C1A single ATC C7 C8 single ATC C7 H7 single ATC C8 C9 double ATC C8 H8 single ATC C9 C10 single ATC C9 N9 single ATC C10 O10 single ATC C10 C1A double ATC O10 H10 single ATC C1A C11 single ATC C11 O11 double ATC C11 C1B single ATC C1B C12 double ATC C12 O12 single ATC C12 C1C single ATC O12 HO2 single ATC C1C O1C single ATC O1C HOC1 single ATC N9 C91 single ATC N9 HN9 single ATC C91 O91 double ATC C91 C92 single ATC C92 N92 single ATC C92 H921 single ATC C92 H922 single ATC N92 C93 single ATC N92 C94 single ATC C93 H931 single ATC C93 H932 single ATC C93 H933 single ATC C94 H941 single ATC C94 H942 single ATC C94 H943 single # data_comp_ATF # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ATF PG P . 0.000 ATF O1G O . 0.000 ATF O2G O . 0.000 ATF O3G O . 0.000 ATF PB P . 0.000 ATF O1B O . 0.000 ATF O2B O . 0.000 ATF C3B C . 0.000 ATF F1B F . 0.000 ATF F2B F . 0.000 ATF PA P . 0.000 ATF O1A O . 0.000 ATF O2A O . 0.000 ATF O3A O . 0.000 ATF O5* O . 0.000 ATF C5* C . 0.000 ATF C4* C . 0.000 ATF O4* O . 0.000 ATF C3* C . 0.000 ATF O3* O . 0.000 ATF C2* C . 0.000 ATF O2* O . 0.000 ATF C1* C . 0.000 ATF N9 N . 0.000 ATF C8 C . 0.000 ATF N7 N . 0.000 ATF C5 C . 0.000 ATF C6 C . 0.000 ATF N6 N . 0.000 ATF N1 N . 0.000 ATF C2 C . 0.000 ATF N3 N . 0.000 ATF C4 C . 0.000 ATF HOG2 H . 0.000 ATF HOG3 H . 0.000 ATF HOB2 H . 0.000 ATF HOA2 H . 0.000 ATF H5*1 H . 0.000 ATF H5*2 H . 0.000 ATF H4* H . 0.000 ATF H3* H . 0.000 ATF HO3* H . 0.000 ATF H2* H . 0.000 ATF HO2* H . 0.000 ATF H1* H . 0.000 ATF H8 H . 0.000 ATF H2 H . 0.000 ATF HN61 H . 0.000 ATF HN62 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ATF PG C3B single ATF PG O1G double ATF PG O2G single ATF PG O3G single ATF O2G HOG2 single ATF O3G HOG3 single ATF PB O1B double ATF PB O2B single ATF PB C3B single ATF PB O3A single ATF O2B HOB2 single ATF C3B F1B single ATF C3B F2B single ATF PA O1A double ATF PA O2A single ATF PA O3A single ATF PA O5* single ATF O2A HOA2 single ATF O5* C5* single ATF C5* C4* single ATF C5* H5*1 single ATF C5* H5*2 single ATF C4* O4* single ATF C4* C3* single ATF C4* H4* single ATF O4* C1* single ATF C3* O3* single ATF C3* C2* single ATF C3* H3* single ATF O3* HO3* single ATF C2* O2* single ATF C2* C1* single ATF C2* H2* single ATF O2* HO2* single ATF C1* N9 single ATF C1* H1* single ATF N9 C8 single ATF N9 C4 single ATF C8 N7 double ATF C8 H8 single ATF N7 C5 single ATF C5 C6 single ATF C5 C4 double ATF C6 N6 single ATF C6 N1 double ATF N6 HN61 single ATF N6 HN62 single ATF N1 C2 single ATF C2 N3 double ATF C2 H2 single ATF N3 C4 single # data_comp_ATG # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ATG PG P . 0.000 ATG O1G O . 0.000 ATG O2G O . 0.000 ATG S3G S . 0.000 ATG PB P . 0.000 ATG O1B O . 0.000 ATG O2B O . 0.000 ATG O3B O . 0.000 ATG PA P . 0.000 ATG O1A O . 0.000 ATG O2A O . 0.000 ATG O3A O . 0.000 ATG O5* O . 0.000 ATG C5* C . 0.000 ATG C4* C . 0.000 ATG O4* O . 0.000 ATG C3* C . 0.000 ATG O3* O . 0.000 ATG C2* C . 0.000 ATG O2* O . 0.000 ATG C1* C . 0.000 ATG N9 N . 0.000 ATG C8 C . 0.000 ATG N7 N . 0.000 ATG C5 C . 0.000 ATG C6 C . 0.000 ATG N6 N . 0.000 ATG N1 N . 0.000 ATG C2 C . 0.000 ATG N3 N . 0.000 ATG C4 C . 0.000 ATG H8 H . 0.000 ATG H2 H . 0.000 ATG HN61 H . 0.000 ATG HN62 H . 0.000 ATG H1* H . 0.000 ATG H2* H . 0.000 ATG HO2* H . 0.000 ATG H3* H . 0.000 ATG HO3* H . 0.000 ATG H4* H . 0.000 ATG H5*1 H . 0.000 ATG H5*2 H . 0.000 ATG HOA2 H . 0.000 ATG HOB2 H . 0.000 ATG HOG2 H . 0.000 ATG HSG3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ATG PG O3B single ATG PG O1G double ATG PG O2G single ATG PG S3G single ATG O2G HOG2 single ATG S3G HSG3 single ATG PB O1B double ATG PB O2B single ATG PB O3B single ATG PB O3A single ATG O2B HOB2 single ATG PA O1A double ATG PA O2A single ATG PA O3A single ATG PA O5* single ATG O2A HOA2 single ATG O5* C5* single ATG C5* C4* single ATG C5* H5*1 single ATG C5* H5*2 single ATG C4* O4* single ATG C4* C3* single ATG C4* H4* single ATG O4* C1* single ATG C3* O3* single ATG C3* C2* single ATG C3* H3* single ATG O3* HO3* single ATG C2* C1* single ATG C2* H2* single ATG C2* O2* single ATG O2* HO2* single ATG C1* N9 single ATG C1* H1* single ATG N9 C8 single ATG N9 C4 single ATG C8 N7 double ATG C8 H8 single ATG N7 C5 single ATG C5 C6 single ATG C5 C4 double ATG C6 N6 single ATG C6 N1 double ATG N6 HN61 single ATG N6 HN62 single ATG N1 C2 single ATG C2 N3 double ATG C2 H2 single ATG N3 C4 single # data_comp_ATH # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ATH C1 C . 0.000 ATH C2 C . 0.000 ATH C3 C . 0.000 ATH C4 C . 0.000 ATH C5 C . 0.000 ATH C6 C . 0.000 ATH O1 O . 0.000 ATH O2 O . -1.000 ATH O3 O . 0.000 ATH O4 O . -1.000 ATH O5 O . 0.000 ATH O6 O . -1.000 ATH OH O . 0.000 ATH H2 H . 0.000 ATH H4 H . 0.000 ATH HH H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ATH C1 C2 single ATH C1 O1 double ATH C1 O2 single ATH C2 C3 double ATH C2 H2 single ATH C3 C4 single ATH C3 C6 single ATH C4 C5 single ATH C4 OH single ATH C4 H4 single ATH C5 O3 double ATH C5 O4 single ATH C6 O5 double ATH C6 O6 single ATH OH HH single # data_comp_ATM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ATM P P . 0.000 ATM O1P O . 0.000 ATM O2P O . 0.000 ATM O3P O . 0.000 ATM O5* O . 0.000 ATM C5* C . 0.000 ATM C4* C . 0.000 ATM O4* O . 0.000 ATM C3* C . 0.000 ATM N3* N . 0.000 ATM N4* N . 1.000 ATM N5* N . -1.000 ATM C2* C . 0.000 ATM C1* C . 0.000 ATM N1 N . 0.000 ATM C2 C . 0.000 ATM O2 O . 0.000 ATM N3 N . 0.000 ATM C4 C . 0.000 ATM O4 O . 0.000 ATM C5 C . 0.000 ATM C5A C . 0.000 ATM C6 C . 0.000 ATM HOP2 H . 0.000 ATM HOP3 H . 0.000 ATM H5*1 H . 0.000 ATM H5*2 H . 0.000 ATM H4* H . 0.000 ATM H3* H . 0.000 ATM H2*1 H . 0.000 ATM H2*2 H . 0.000 ATM H1* H . 0.000 ATM HN3 H . 0.000 ATM H51 H . 0.000 ATM H52 H . 0.000 ATM H53 H . 0.000 ATM H6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ATM P O5* single ATM P O1P double ATM P O2P single ATM P O3P single ATM O2P HOP2 single ATM O3P HOP3 single ATM O5* C5* single ATM C5* C4* single ATM C5* H5*1 single ATM C5* H5*2 single ATM C4* C3* single ATM C4* O4* single ATM C4* H4* single ATM O4* C1* single ATM C3* C2* single ATM C3* N3* single ATM C3* H3* single ATM N3* N4* double ATM N4* N5* double ATM C2* C1* single ATM C2* H2*1 single ATM C2* H2*2 single ATM C1* N1 single ATM C1* H1* single ATM N1 C2 single ATM N1 C6 single ATM C2 O2 double ATM C2 N3 single ATM N3 C4 single ATM N3 HN3 single ATM C4 O4 double ATM C4 C5 single ATM C5 C6 double ATM C5 C5A single ATM C5A H51 single ATM C5A H52 single ATM C5A H53 single ATM C6 H6 single # data_comp_ATR # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ATR PB P . 0.000 ATR O1B O . 0.000 ATR O2B O . 0.000 ATR O3B O . 0.000 ATR PA P . 0.000 ATR O1A O . 0.000 ATR O2A O . 0.000 ATR O3A O . 0.000 ATR O5* O . 0.000 ATR C5* C . 0.000 ATR C4* C . 0.000 ATR O4* O . 0.000 ATR C3* C . 0.000 ATR O3* O . 0.000 ATR C2* C . 0.000 ATR O2* O . 0.000 ATR P2* P . 0.000 ATR O1P O . 0.000 ATR O2P O . 0.000 ATR O3P O . 0.000 ATR C1* C . 0.000 ATR N9 N . 0.000 ATR C8 C . 0.000 ATR N7 N . 0.000 ATR C5 C . 0.000 ATR C6 C . 0.000 ATR N6 N . 0.000 ATR N1 N . 0.000 ATR C2 C . 0.000 ATR N3 N . 0.000 ATR C4 C . 0.000 ATR HOA2 H . 0.000 ATR HOB2 H . 0.000 ATR HOB3 H . 0.000 ATR H5*1 H . 0.000 ATR H5*2 H . 0.000 ATR H4* H . 0.000 ATR H3* H . 0.000 ATR HO3* H . 0.000 ATR H2* H . 0.000 ATR HOP2 H . 0.000 ATR HOP3 H . 0.000 ATR H1* H . 0.000 ATR H8 H . 0.000 ATR HN61 H . 0.000 ATR HN62 H . 0.000 ATR H2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ATR PB O1B double ATR PB O2B single ATR PB O3B single ATR PB O3A single ATR O2B HOB2 single ATR O3B HOB3 single ATR PA O1A double ATR PA O2A single ATR PA O3A single ATR PA O5* single ATR O2A HOA2 single ATR O5* C5* single ATR C5* C4* single ATR C5* H5*1 single ATR C5* H5*2 single ATR C4* O4* single ATR C4* C3* single ATR C4* H4* single ATR O4* C1* single ATR C3* O3* single ATR C3* C2* single ATR C3* H3* single ATR O3* HO3* single ATR C2* O2* single ATR C2* C1* single ATR C2* H2* single ATR O2* P2* single ATR P2* O1P double ATR P2* O2P single ATR P2* O3P single ATR O2P HOP2 single ATR O3P HOP3 single ATR C1* N9 single ATR C1* H1* single ATR N9 C8 single ATR N9 C4 single ATR C8 N7 double ATR C8 H8 single ATR N7 C5 single ATR C5 C6 single ATR C5 C4 double ATR C6 N6 single ATR C6 N1 double ATR N6 HN61 single ATR N6 HN62 single ATR N1 C2 single ATR C2 N3 double ATR C2 H2 single ATR N3 C4 single # data_comp_ATT # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ATT C1 C . 0.000 ATT C2 C . 0.000 ATT C3 C . 0.000 ATT C7 C . 0.000 ATT C8 C . 0.000 ATT C9 C . 0.000 ATT C10 C . 0.000 ATT C11 C . 0.000 ATT C12 C . 0.000 ATT N3 N . 0.000 ATT N4 N . 0.000 ATT S1 S . 0.000 ATT S2 S . 0.000 ATT N N . 0.000 ATT C C . 0.000 ATT O O . 0.000 ATT N1 N . 0.000 ATT O1 O . 0.000 ATT N2 N . 0.000 ATT C4 C . 0.000 ATT C5 C . 0.000 ATT C6 C . 0.000 ATT H1 H . 0.000 ATT H31 H . 0.000 ATT H32 H . 0.000 ATT H33 H . 0.000 ATT HN H . 0.000 ATT HN1 H . 0.000 ATT HN2 H . 0.000 ATT H41 H . 0.000 ATT H42 H . 0.000 ATT H7 H . 0.000 ATT H8 H . 0.000 ATT H9 H . 0.000 ATT H10 H . 0.000 ATT HS2 H . 0.000 ATT H6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ATT C1 C2 single ATT C1 N1 single ATT C1 C4 single ATT C1 H1 single ATT C2 O1 double ATT C2 N2 single ATT C3 N2 single ATT C3 H31 single ATT C3 H32 single ATT C3 H33 single ATT C7 C8 double ATT C7 C6 single ATT C7 H7 single ATT C8 C9 single ATT C8 H8 single ATT C9 C10 double ATT C9 H9 single ATT C10 C5 single ATT C10 H10 single ATT C11 N4 double ATT C11 S1 single ATT C11 N single ATT C12 N3 double ATT C12 S1 single ATT C12 S2 single ATT N3 N4 single ATT S2 HS2 single ATT N C single ATT N HN single ATT C O double ATT C N1 single ATT N1 HN1 single ATT N2 HN2 single ATT C4 C5 single ATT C4 H41 single ATT C4 H42 single ATT C5 C6 double ATT C6 H6 single # data_comp_ATZ # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ATZ N1 N . 0.000 ATZ C2 C . 0.000 ATZ CL2 CL . 0.000 ATZ N3 N . 0.000 ATZ C4 C . 0.000 ATZ N5 N . 0.000 ATZ C6 C . 0.000 ATZ N7 N . 0.000 ATZ C8 C . 0.000 ATZ C9 C . 0.000 ATZ C10 C . 0.000 ATZ N11 N . 0.000 ATZ C12 C . 0.000 ATZ C13 C . 0.000 ATZ HN7 H . 0.000 ATZ H8 H . 0.000 ATZ H91 H . 0.000 ATZ H92 H . 0.000 ATZ H93 H . 0.000 ATZ H101 H . 0.000 ATZ H102 H . 0.000 ATZ H103 H . 0.000 ATZ H11 H . 0.000 ATZ H121 H . 0.000 ATZ H122 H . 0.000 ATZ H131 H . 0.000 ATZ H132 H . 0.000 ATZ H133 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ATZ N1 C2 double ATZ N1 C6 single ATZ C2 CL2 single ATZ C2 N3 single ATZ N3 C4 double ATZ C4 N5 single ATZ C4 N7 single ATZ N5 C6 double ATZ C6 N11 single ATZ N7 C8 single ATZ N7 HN7 single ATZ C8 C9 single ATZ C8 C10 single ATZ C8 H8 single ATZ C9 H91 single ATZ C9 H92 single ATZ C9 H93 single ATZ C10 H101 single ATZ C10 H102 single ATZ C10 H103 single ATZ N11 C12 single ATZ N11 H11 single ATZ C12 C13 single ATZ C12 H121 single ATZ C12 H122 single ATZ C13 H131 single ATZ C13 H132 single ATZ C13 H133 single # data_comp_AUC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AUC AU AU . 0.000 AUC C1 C . 0.000 AUC N1 N . 0.000 AUC C2 C . 0.000 AUC N2 N . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type AUC AU C1 single AUC AU C2 single AUC C1 N1 triple AUC C2 N2 triple # data_comp_AUR # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AUR C1 C . 0.000 AUR C2 C . 0.000 AUR C3 C . 0.000 AUR C4 C . 0.000 AUR C5 C . 0.000 AUR C6 C . 0.000 AUR C7 C . 0.000 AUR C8 C . 0.000 AUR C20 C . 0.000 AUR C21 C . 0.000 AUR C24 C . 0.000 AUR C25 C . 0.000 AUR O3 O . 0.000 AUR O4 O . 0.000 AUR O5 O . 0.000 AUR O7 O . 0.000 AUR O25 O . 0.000 AUR C9 C . 0.000 AUR C10 C . 0.000 AUR C11 C . 0.000 AUR C12 C . 0.000 AUR C13 C . 0.000 AUR C14 C . 0.000 AUR C15 C . 0.000 AUR C16 C . 0.000 AUR C17 C . 0.000 AUR C18 C . 0.000 AUR C19 C . 0.000 AUR C22 C . 0.000 AUR C23 C . 0.000 AUR O15 O . 0.000 AUR O17 O . 0.000 AUR O19 O . 0.000 AUR H11 H . 0.000 AUR H12 H . 0.000 AUR H13 H . 0.000 AUR H21 H . 0.000 AUR H22 H . 0.000 AUR H3 H . 0.000 AUR H5 H . 0.000 AUR H7 H . 0.000 AUR H8 H . 0.000 AUR H201 H . 0.000 AUR H202 H . 0.000 AUR H203 H . 0.000 AUR H211 H . 0.000 AUR H212 H . 0.000 AUR H213 H . 0.000 AUR H241 H . 0.000 AUR H242 H . 0.000 AUR H243 H . 0.000 AUR HO7 H . 0.000 AUR H9 H . 0.000 AUR H10 H . 0.000 AUR H_11 H . 0.000 AUR H_12 H . 0.000 AUR H_13 H . 0.000 AUR H14 H . 0.000 AUR H18 H . 0.000 AUR H221 H . 0.000 AUR H222 H . 0.000 AUR H223 H . 0.000 AUR H231 H . 0.000 AUR H232 H . 0.000 AUR H233 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type AUR C1 C2 single AUR C1 H11 single AUR C1 H12 single AUR C1 H13 single AUR C2 C3 single AUR C2 H21 single AUR C2 H22 single AUR C3 C4 single AUR C3 O3 single AUR C3 H3 single AUR C4 C5 single AUR C4 C20 single AUR C4 O4 single AUR C5 C6 single AUR C5 O5 single AUR C5 H5 single AUR C6 C7 single AUR C6 C21 single AUR C6 O3 single AUR C7 C8 single AUR C7 O7 single AUR C7 H7 single AUR C8 C9 single AUR C8 O4 single AUR C8 H8 single AUR C20 H201 single AUR C20 H202 single AUR C20 H203 single AUR C21 H211 single AUR C21 H212 single AUR C21 H213 single AUR C24 C25 single AUR C24 H241 single AUR C24 H242 single AUR C24 H243 single AUR C25 O5 single AUR C25 O25 double AUR O7 HO7 single AUR C9 C10 double AUR C9 H9 single AUR C10 C11 single AUR C10 H10 single AUR C11 C12 double AUR C11 H_11 single AUR C12 C13 single AUR C12 H_12 single AUR C13 C14 double AUR C13 H_13 single AUR C14 C15 single AUR C14 H14 single AUR C15 C16 double AUR C15 O15 single AUR C16 C17 single AUR C16 C22 single AUR C17 C18 double AUR C17 O17 single AUR C18 C19 single AUR C18 H18 single AUR C19 O15 single AUR C19 O19 double AUR C22 H221 single AUR C22 H222 single AUR C22 H223 single AUR C23 O17 single AUR C23 H231 single AUR C23 H232 single AUR C23 H233 single # data_comp_AXP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AXP P1 P . 0.000 AXP C2 C . 0.000 AXP C3 C . 0.000 AXP C4 C . 0.000 AXP C5 C . 0.000 AXP C6 C . 0.000 AXP C7 C . 0.000 AXP C8 C . 0.000 AXP C9 C . 0.000 AXP C10 C . 0.000 AXP C11 C . 0.000 AXP N5 N . 0.000 AXP O1P O . 0.000 AXP O2P O . 0.000 AXP O3P O . 0.000 AXP O4 O . 0.000 AXP O6 O . 0.000 AXP O7 O . 0.000 AXP O8 O . 0.000 AXP O9 O . 0.000 AXP O10 O . 0.000 AXP H2 H . 0.000 AXP H31 H . 0.000 AXP H32 H . 0.000 AXP H4 H . 0.000 AXP H5 H . 0.000 AXP H6 H . 0.000 AXP H7 H . 0.000 AXP H8 H . 0.000 AXP H91 H . 0.000 AXP H92 H . 0.000 AXP H111 H . 0.000 AXP H112 H . 0.000 AXP H113 H . 0.000 AXP HN5 H . 0.000 AXP HO4 H . 0.000 AXP HO7 H . 0.000 AXP HO8 H . 0.000 AXP HO9 H . 0.000 AXP HOP2 H . 0.000 AXP HOP3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type AXP P1 C2 single AXP P1 O1P double AXP P1 O2P single AXP P1 O3P single AXP C2 C3 single AXP C2 O6 single AXP C2 H2 single AXP C3 C4 single AXP C3 H31 single AXP C3 H32 single AXP C4 C5 single AXP C4 O4 single AXP C4 H4 single AXP C5 C6 single AXP C5 N5 single AXP C5 H5 single AXP C6 C7 single AXP C6 O6 single AXP C6 H6 single AXP C7 C8 single AXP C7 O7 single AXP C7 H7 single AXP C8 C9 single AXP C8 O8 single AXP C8 H8 single AXP C9 O9 single AXP C9 H91 single AXP C9 H92 single AXP C10 C11 single AXP C10 N5 single AXP C10 O10 double AXP C11 H111 single AXP C11 H112 single AXP C11 H113 single AXP N5 HN5 single AXP O2P HOP2 single AXP O3P HOP3 single AXP O4 HO4 single AXP O7 HO7 single AXP O8 HO8 single AXP O9 HO9 single # data_comp_AYA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AYA N N . 0.000 AYA CA C . 0.000 AYA CB C . 0.000 AYA C C . 0.000 AYA O O . 0.000 AYA OXT O . 0.000 AYA CT C . 0.000 AYA OT O . 0.000 AYA CM C . 0.000 AYA HN H . 0.000 AYA HA H . 0.000 AYA HB1 H . 0.000 AYA HB2 H . 0.000 AYA HB3 H . 0.000 AYA HXT H . 0.000 AYA HM1 H . 0.000 AYA HM2 H . 0.000 AYA HM3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type AYA N CA single AYA N CT single AYA N HN single AYA CA CB single AYA CA C single AYA CA HA single AYA CB HB1 single AYA CB HB2 single AYA CB HB3 single AYA C O double AYA C OXT single AYA OXT HXT single AYA CT OT double AYA CT CM single AYA CM HM1 single AYA CM HM2 single AYA CM HM3 single # data_comp_AZA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AZA N1 N . 0.000 AZA C2 C . 0.000 AZA O2 O . 0.000 AZA N3 N . 0.000 AZA C4 C . 0.000 AZA C5 C . 0.000 AZA C6 C . 0.000 AZA O6 O . 0.000 AZA N7 N . 0.000 AZA N8 N . 0.000 AZA N9 N . 0.000 AZA HN1 H . 0.000 AZA HN3 H . 0.000 AZA HN9 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type AZA N1 C2 single AZA N1 C6 single AZA N1 HN1 single AZA C2 N3 single AZA C2 O2 double AZA N3 C4 single AZA N3 HN3 single AZA C4 C5 double AZA C4 N9 single AZA C5 C6 single AZA C5 N7 single AZA C6 O6 double AZA N7 N8 double AZA N8 N9 single AZA N9 HN9 single # data_comp_AZD # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AZD PA P . 0.000 AZD O1A O . 0.000 AZD O2A O . 0.000 AZD O3A O . 0.000 AZD PB P . 0.000 AZD O1B O . 0.000 AZD O2B O . 0.000 AZD O3B O . 0.000 AZD O5* O . 0.000 AZD C5* C . 0.000 AZD C4* C . 0.000 AZD O4* O . 0.000 AZD C3* C . 0.000 AZD N3* N . 0.000 AZD N4* N . 1.000 AZD N5* N . -1.000 AZD C2* C . 0.000 AZD C1* C . 0.000 AZD N1 N . 0.000 AZD C2 C . 0.000 AZD O2 O . 0.000 AZD N3 N . 0.000 AZD C4 C . 0.000 AZD O4 O . 0.000 AZD C5 C . 0.000 AZD C5A C . 0.000 AZD C6 C . 0.000 AZD HOA2 H . 0.000 AZD HOB2 H . 0.000 AZD HOB3 H . 0.000 AZD H5*1 H . 0.000 AZD H5*2 H . 0.000 AZD H4* H . 0.000 AZD H3* H . 0.000 AZD H2*1 H . 0.000 AZD H2*2 H . 0.000 AZD H1* H . 0.000 AZD HN3 H . 0.000 AZD H51 H . 0.000 AZD H52 H . 0.000 AZD H53 H . 0.000 AZD H6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type AZD PA O1A double AZD PA O2A single AZD PA O3A single AZD PA O5* single AZD O2A HOA2 single AZD O3A PB single AZD PB O1B double AZD PB O2B single AZD PB O3B single AZD O2B HOB2 single AZD O3B HOB3 single AZD O5* C5* single AZD C5* C4* single AZD C5* H5*1 single AZD C5* H5*2 single AZD C4* C3* single AZD C4* O4* single AZD C4* H4* single AZD O4* C1* single AZD C3* C2* single AZD C3* N3* single AZD C3* H3* single AZD N3* N4* double AZD N4* N5* double AZD C2* C1* single AZD C2* H2*1 single AZD C2* H2*2 single AZD C1* N1 single AZD C1* H1* single AZD N1 C2 single AZD N1 C6 single AZD C2 O2 double AZD C2 N3 single AZD N3 C4 single AZD N3 HN3 single AZD C4 O4 double AZD C4 C5 single AZD C5 C6 double AZD C5 C5A single AZD C5A H51 single AZD C5A H52 single AZD C5A H53 single AZD C6 H6 single # data_comp_AZE # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AZE C1 C . 0.000 AZE C2 C . 0.000 AZE C3 C . 0.000 AZE C4 C . 0.000 AZE C5 C . 0.000 AZE C6 C . 0.000 AZE C7 C . 0.000 AZE C8 C . 0.000 AZE C9 C . 0.000 AZE C10 C . 0.000 AZE C11 C . 0.000 AZE C12 C . 0.000 AZE C13 C . 0.000 AZE C14 C . 0.000 AZE C15 C . 0.000 AZE C16 C . 0.000 AZE C17 C . 0.000 AZE C18 C . 0.000 AZE C19 C . 0.000 AZE C20 C . 0.000 AZE H21 H . 0.000 AZE H22 H . 0.000 AZE H31 H . 0.000 AZE H32 H . 0.000 AZE H41 H . 0.000 AZE H42 H . 0.000 AZE H7 H . 0.000 AZE H8 H . 0.000 AZE H10 H . 0.000 AZE H11 H . 0.000 AZE H12 H . 0.000 AZE H14 H . 0.000 AZE H151 H . 0.000 AZE H152 H . 0.000 AZE H153 H . 0.000 AZE H161 H . 0.000 AZE H162 H . 0.000 AZE H163 H . 0.000 AZE H171 H . 0.000 AZE H172 H . 0.000 AZE H173 H . 0.000 AZE H181 H . 0.000 AZE H182 H . 0.000 AZE H183 H . 0.000 AZE H191 H . 0.000 AZE H192 H . 0.000 AZE H193 H . 0.000 AZE H201 H . 0.000 AZE H202 H . 0.000 AZE H203 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type AZE C1 C2 single AZE C1 C6 single AZE C1 C16 single AZE C1 C17 single AZE C2 C3 single AZE C2 H21 single AZE C2 H22 single AZE C3 C4 single AZE C3 H31 single AZE C3 H32 single AZE C4 C5 single AZE C4 H41 single AZE C4 H42 single AZE C5 C6 double AZE C5 C18 single AZE C6 C7 single AZE C7 C8 double AZE C7 H7 single AZE C8 C9 single AZE C8 H8 single AZE C9 C10 double AZE C9 C19 single AZE C10 C11 single AZE C10 H10 single AZE C11 C12 double AZE C11 H11 single AZE C12 C13 single AZE C12 H12 single AZE C13 C14 double AZE C13 C20 single AZE C14 C15 single AZE C14 H14 single AZE C15 H151 single AZE C15 H152 single AZE C15 H153 single AZE C16 H161 single AZE C16 H162 single AZE C16 H163 single AZE C17 H171 single AZE C17 H172 single AZE C17 H173 single AZE C18 H181 single AZE C18 H182 single AZE C18 H183 single AZE C19 H191 single AZE C19 H192 single AZE C19 H193 single AZE C20 H201 single AZE C20 H202 single AZE C20 H203 single # data_comp_AZL # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AZL N1 N . 0.000 AZL C2 C . 0.000 AZL C3 C . 0.000 AZL C4 C . 0.000 AZL C5 C . 0.000 AZL N6 N . 0.000 AZL N7 N . 0.000 AZL C8 C . 0.000 AZL O8 O . 0.000 AZL C9 C . 0.000 AZL N8 N . 0.000 AZL C10 C . 0.000 AZL C11 C . 0.000 AZL C12 C . 0.000 AZL C14 C . 0.000 AZL O14 O . 0.000 AZL C15 C . 0.000 AZL N9 N . 0.000 AZL C16 C . 0.000 AZL C17 C . 0.000 AZL C18 C . 0.000 AZL C19 C . 0.000 AZL C20 C . 0.000 AZL C21 C . 0.000 AZL C22 C . 0.000 AZL C23 C . 0.000 AZL O23 O . 0.000 AZL O24 O . 0.000 AZL C24 C . 0.000 AZL C25 C . 0.000 AZL HN11 H . 0.000 AZL HN12 H . 0.000 AZL H21 H . 0.000 AZL H22 H . 0.000 AZL H31 H . 0.000 AZL H32 H . 0.000 AZL H41 H . 0.000 AZL H42 H . 0.000 AZL H51 H . 0.000 AZL H52 H . 0.000 AZL HN6 H . 0.000 AZL HN7 H . 0.000 AZL H9 H . 0.000 AZL H101 H . 0.000 AZL H102 H . 0.000 AZL H111 H . 0.000 AZL H112 H . 0.000 AZL H121 H . 0.000 AZL H122 H . 0.000 AZL H15 H . 0.000 AZL H161 H . 0.000 AZL H162 H . 0.000 AZL H18 H . 0.000 AZL H19 H . 0.000 AZL H20 H . 0.000 AZL H_21 H . 0.000 AZL H_22 H . 0.000 AZL HN9 H . 0.000 AZL H241 H . 0.000 AZL H242 H . 0.000 AZL H251 H . 0.000 AZL H252 H . 0.000 AZL H253 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type AZL N1 C2 single AZL N1 HN11 single AZL N1 HN12 single AZL C2 C3 single AZL C2 H21 single AZL C2 H22 single AZL C3 C4 single AZL C3 H31 single AZL C3 H32 single AZL C4 C5 single AZL C4 H41 single AZL C4 H42 single AZL C5 N6 single AZL C5 H51 single AZL C5 H52 single AZL N6 N7 single AZL N6 HN6 single AZL N7 C8 single AZL N7 HN7 single AZL C8 C9 single AZL C8 O8 double AZL C9 N8 single AZL C9 C10 single AZL C9 H9 single AZL N8 C12 single AZL N8 C14 single AZL C10 C11 single AZL C10 H101 single AZL C10 H102 single AZL C11 C12 single AZL C11 H111 single AZL C11 H112 single AZL C12 H121 single AZL C12 H122 single AZL C14 C15 single AZL C14 O14 double AZL C15 C16 single AZL C15 N9 single AZL C15 H15 single AZL N9 C23 single AZL N9 HN9 single AZL C16 C17 single AZL C16 H161 single AZL C16 H162 single AZL C17 C18 double AZL C17 C22 single AZL C18 C19 single AZL C18 H18 single AZL C19 C20 double AZL C19 H19 single AZL C20 C21 single AZL C20 H20 single AZL C21 C22 double AZL C21 H_21 single AZL C22 H_22 single AZL C23 O23 double AZL C23 O24 single AZL O24 C24 single AZL C24 C25 single AZL C24 H241 single AZL C24 H242 single AZL C25 H251 single AZL C25 H252 single AZL C25 H253 single # data_comp_AZT # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AZT PA P . 0.000 AZT O1A O . 0.000 AZT O2A O . 0.000 AZT O3A O . 0.000 AZT PB P . 0.000 AZT O1B O . 0.000 AZT O2B O . 0.000 AZT O3B O . 0.000 AZT PG P . 0.000 AZT O1G O . 0.000 AZT O2G O . 0.000 AZT O3G O . 0.000 AZT O5* O . 0.000 AZT C5* C . 0.000 AZT C4* C . 0.000 AZT O4* O . 0.000 AZT C3* C . 0.000 AZT N3* N . 0.000 AZT N4* N . 1.000 AZT N5* N . -1.000 AZT C2* C . 0.000 AZT C1* C . 0.000 AZT N1 N . 0.000 AZT C2 C . 0.000 AZT O2 O . 0.000 AZT N3 N . 0.000 AZT C4 C . 0.000 AZT O4 O . 0.000 AZT C5 C . 0.000 AZT C5A C . 0.000 AZT C6 C . 0.000 AZT HOA2 H . 0.000 AZT HOB2 H . 0.000 AZT HOG2 H . 0.000 AZT HOG3 H . 0.000 AZT H5*1 H . 0.000 AZT H5*2 H . 0.000 AZT H4* H . 0.000 AZT H3* H . 0.000 AZT H2*1 H . 0.000 AZT H2*2 H . 0.000 AZT H1* H . 0.000 AZT HN3 H . 0.000 AZT H51 H . 0.000 AZT H52 H . 0.000 AZT H53 H . 0.000 AZT H6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type AZT PA O1A double AZT PA O2A single AZT PA O3A single AZT PA O5* single AZT O2A HOA2 single AZT O3A PB single AZT PB O1B double AZT PB O2B single AZT PB O3B single AZT O2B HOB2 single AZT O3B PG single AZT PG O1G double AZT PG O2G single AZT PG O3G single AZT O2G HOG2 single AZT O3G HOG3 single AZT O5* C5* single AZT C5* C4* single AZT C5* H5*1 single AZT C5* H5*2 single AZT C4* C3* single AZT C4* O4* single AZT C4* H4* single AZT O4* C1* single AZT C3* C2* single AZT C3* N3* single AZT C3* H3* single AZT N3* N4* double AZT N4* N5* double AZT C2* C1* single AZT C2* H2*1 single AZT C2* H2*2 single AZT C1* N1 single AZT C1* H1* single AZT N1 C2 single AZT N1 C6 single AZT C2 O2 double AZT C2 N3 single AZT N3 C4 single AZT N3 HN3 single AZT C4 O4 double AZT C4 C5 single AZT C5 C6 double AZT C5 C5A single AZT C5A H51 single AZT C5A H52 single AZT C5A H53 single AZT C6 H6 single # data_comp_B3I # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge B3I C2 C . 0.000 B3I C3 C . 0.000 B3I C5 C . 0.000 B3I C6 C . 0.000 B3I C C . 0.000 B3I O1 O . 0.000 B3I O2 O . 0.000 B3I C1 C . 0.000 B3I C4 C . 0.000 B3I I1 I . 0.000 B3I I2 I . 0.000 B3I I3 I . 0.000 B3I H6 H . 0.000 B3I H4 H . 0.000 B3I HO2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type B3I C2 C3 double B3I C2 C1 single B3I C2 I1 single B3I C3 C4 single B3I C3 I2 single B3I C5 C6 single B3I C5 C4 double B3I C5 I3 single B3I C6 C1 double B3I C6 H6 single B3I C O1 double B3I C O2 single B3I C C1 single B3I O2 HO2 single B3I C4 H4 single # data_comp_B3P # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge B3P C1 C . 0.000 B3P C2 C . 0.000 B3P C3 C . 0.000 B3P N1 N . 0.000 B3P C4 C . 0.000 B3P C5 C . 0.000 B3P C6 C . 0.000 B3P C7 C . 0.000 B3P N2 N . 0.000 B3P C8 C . 0.000 B3P C9 C . 0.000 B3P C10 C . 0.000 B3P C11 C . 0.000 B3P O1 O . 0.000 B3P O2 O . 0.000 B3P O3 O . 0.000 B3P O4 O . 0.000 B3P O5 O . 0.000 B3P O6 O . 0.000 B3P HO4 H . 0.000 B3P HO5 H . 0.000 B3P HO6 H . 0.000 B3P H51 H . 0.000 B3P H52 H . 0.000 B3P H61 H . 0.000 B3P H62 H . 0.000 B3P H71 H . 0.000 B3P H72 H . 0.000 B3P HN1 H . 0.000 B3P H31 H . 0.000 B3P H32 H . 0.000 B3P H11 H . 0.000 B3P H12 H . 0.000 B3P H21 H . 0.000 B3P H22 H . 0.000 B3P HN2 H . 0.000 B3P HO2 H . 0.000 B3P HO1 H . 0.000 B3P HO3 H . 0.000 B3P H101 H . 0.000 B3P H102 H . 0.000 B3P H91 H . 0.000 B3P H92 H . 0.000 B3P H111 H . 0.000 B3P H112 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type B3P C1 C2 single B3P C1 C3 single B3P C1 H11 single B3P C1 H12 single B3P C2 N2 single B3P C2 H21 single B3P C2 H22 single B3P C3 N1 single B3P C3 H31 single B3P C3 H32 single B3P N1 C4 single B3P N1 HN1 single B3P C4 C5 single B3P C4 C6 single B3P C4 C7 single B3P C5 O4 single B3P C5 H51 single B3P C5 H52 single B3P C6 O5 single B3P C6 H61 single B3P C6 H62 single B3P C7 O6 single B3P C7 H71 single B3P C7 H72 single B3P N2 C8 single B3P N2 HN2 single B3P C8 C9 single B3P C8 C10 single B3P C8 C11 single B3P C9 O1 single B3P C9 H91 single B3P C9 H92 single B3P C10 O2 single B3P C10 H101 single B3P C10 H102 single B3P C11 O3 single B3P C11 H111 single B3P C11 H112 single B3P O1 HO1 single B3P O2 HO2 single B3P O3 HO3 single B3P O4 HO4 single B3P O5 HO5 single B3P O6 HO6 single # data_comp_B7G # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge B7G C5 C . 0.000 B7G O5 O . 0.000 B7G C1 C . 0.000 B7G C2 C . 0.000 B7G C3 C . 0.000 B7G C4 C . 0.000 B7G C6 C . 0.000 B7G O1 O . 0.000 B7G C7 C . 0.000 B7G C8 C . 0.000 B7G C9 C . 0.000 B7G C10 C . 0.000 B7G C11 C . 0.000 B7G C12 C . 0.000 B7G O2 O . 0.000 B7G O3 O . 0.000 B7G O4 O . 0.000 B7G O6 O . 0.000 B7G C13 C . 0.000 B7G HO6 H . 0.000 B7G H61 H . 0.000 B7G H62 H . 0.000 B7G H51 H . 0.000 B7G H41 H . 0.000 B7G HO4 H . 0.000 B7G H31 H . 0.000 B7G HO3 H . 0.000 B7G H21 H . 0.000 B7G HO2 H . 0.000 B7G H11 H . 0.000 B7G H71 H . 0.000 B7G H72 H . 0.000 B7G H81 H . 0.000 B7G H82 H . 0.000 B7G H91 H . 0.000 B7G H92 H . 0.000 B7G H101 H . 0.000 B7G H102 H . 0.000 B7G H111 H . 0.000 B7G H112 H . 0.000 B7G H121 H . 0.000 B7G H122 H . 0.000 B7G H131 H . 0.000 B7G H132 H . 0.000 B7G H133 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type B7G C5 O5 single B7G C5 C4 single B7G C5 C6 single B7G C5 H51 single B7G O5 C1 single B7G C1 C2 single B7G C1 O1 single B7G C1 H11 single B7G C2 C3 single B7G C2 O2 single B7G C2 H21 single B7G C3 C4 single B7G C3 O3 single B7G C3 H31 single B7G C4 O4 single B7G C4 H41 single B7G C6 O6 single B7G C6 H61 single B7G C6 H62 single B7G O1 C7 single B7G C7 C8 single B7G C7 H71 single B7G C7 H72 single B7G C8 C9 single B7G C8 H81 single B7G C8 H82 single B7G C9 C10 single B7G C9 H91 single B7G C9 H92 single B7G C10 C11 single B7G C10 H101 single B7G C10 H102 single B7G C11 C12 single B7G C11 H111 single B7G C11 H112 single B7G C12 C13 single B7G C12 H121 single B7G C12 H122 single B7G O2 HO2 single B7G O3 HO3 single B7G O4 HO4 single B7G O6 HO6 single B7G C13 H131 single B7G C13 H132 single B7G C13 H133 single # data_comp_BA1 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BA1 'C1'' C . 0.000 BA1 'C2'' C . 0.000 BA1 'C3'' C . 0.000 BA1 'C4'' C . 0.000 BA1 'C5'' C . 0.000 BA1 'O5'' O . 0.000 BA1 'C6'' C . 0.000 BA1 'C7'' C . 0.000 BA1 'O1'' O . 0.000 BA1 'N1'' N . 0.000 BA1 N1 N . 0.000 BA1 C2 C . 0.000 BA1 C3 C . 0.000 BA1 C4 C . 0.000 BA1 C5 C . 0.000 BA1 C6 C . 0.000 BA1 C7 C . 0.000 BA1 O1A2 O . 0.000 BA1 C1" C . 0.000 BA1 O1B2 O . 0.000 BA1 C2" C . 0.000 BA1 C3" C . 0.000 BA1 C4" C . 0.000 BA1 O4" O . 0.000 BA1 C5" C . 0.000 BA1 C6" C . 0.000 BA1 O6" O . 0.000 BA1 C7" C . 0.000 BA1 C8" C . 0.000 BA1 O8" O . 0.000 BA1 C9" C . 0.000 BA1 C102 C . 0.000 BA1 O102 O . 0.000 BA1 C112 C . 0.000 BA1 C122 C . 0.000 BA1 C132 C . 0.000 BA1 C142 C . 0.000 BA1 C152 C . 0.000 BA1 O152 O . 0.000 BA1 O162 O . 0.000 BA1 'HO5'' H . 0.000 BA1 'HN1'' H . 0.000 BA1 HN1 H . 0.000 BA1 H21 H . 0.000 BA1 H22 H . 0.000 BA1 H3 H . 0.000 BA1 H4 H . 0.000 BA1 H51 H . 0.000 BA1 H52 H . 0.000 BA1 H61 H . 0.000 BA1 H62 H . 0.000 BA1 H71 H . 0.000 BA1 H72 H . 0.000 BA1 HO4" H . 0.000 BA1 HO6" H . 0.000 BA1 AH2O H . 0.000 BA1 FH2O H . 0.000 BA1 'H3'' H . 0.000 BA1 'H4'' H . 0.000 BA1 'H6'' H . 0.000 BA1 'H7'' H . 0.000 BA1 H3" H . 0.000 BA1 H7" H . 0.000 BA1 H112 H . 0.000 BA1 H122 H . 0.000 BA1 H132 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BA1 'C1'' 'C2'' single BA1 'C1'' 'O1'' double BA1 'C1'' 'N1'' single BA1 'C2'' 'C3'' double BA1 'C2'' 'C7'' single BA1 'C3'' 'C4'' single BA1 'C3'' 'H3'' single BA1 'C4'' 'C5'' double BA1 'C4'' 'H4'' single BA1 'C5'' 'O5'' single BA1 'C5'' 'C6'' single BA1 'O5'' 'HO5'' single BA1 'C6'' 'C7'' double BA1 'C6'' 'H6'' single BA1 'C7'' 'H7'' single BA1 'N1'' C3 single BA1 'N1'' 'HN1'' single BA1 N1 C2 single BA1 N1 C7 single BA1 N1 HN1 single BA1 C2 C3 single BA1 C2 H21 single BA1 C2 H22 single BA1 C3 C4 single BA1 C3 H3 single BA1 C4 C5 single BA1 C4 O1A2 single BA1 C4 H4 single BA1 C5 C6 single BA1 C5 H51 single BA1 C5 H52 single BA1 C6 C7 single BA1 C6 H61 single BA1 C6 H62 single BA1 C7 H71 single BA1 C7 H72 single BA1 O1A2 C1" single BA1 C1" O1B2 double BA1 C1" C2" single BA1 C2" C3" double BA1 C2" C7" single BA1 C3" C4" single BA1 C3" H3" single BA1 C4" O4" single BA1 C4" C5" double BA1 O4" HO4" single BA1 C5" C6" single BA1 C5" C8" single BA1 C6" O6" single BA1 C6" C7" double BA1 O6" HO6" single BA1 C7" H7" single BA1 C8" O8" double BA1 C8" C9" single BA1 C9" C102 double BA1 C9" C142 single BA1 C102 O102 single BA1 C102 C112 single BA1 O102 AH2O single BA1 C112 C122 double BA1 C112 H112 single BA1 C122 C132 single BA1 C122 H122 single BA1 C132 C142 double BA1 C132 H132 single BA1 C142 C152 single BA1 C152 O152 single BA1 C152 O162 double BA1 O152 FH2O single # data_comp_BAA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BAA N3 N . 0.000 BAA C1 C . 0.000 BAA O1 O . 0.000 BAA CA1 C . 0.000 BAA CB1 C . 0.000 BAA N1 N . 0.000 BAA C2 C . 0.000 BAA O2 O . 0.000 BAA CA2 C . 0.000 BAA CB2 C . 0.000 BAA N2 N . 0.000 BAA C3 C . 0.000 BAA O3 O . 0.000 BAA O4 O . 0.000 BAA C4 C . 0.000 BAA C41 C . 0.000 BAA C42 C . 0.000 BAA C43 C . 0.000 BAA HN31 H . 0.000 BAA HN32 H . 0.000 BAA HA1 H . 0.000 BAA HB11 H . 0.000 BAA HB12 H . 0.000 BAA HB13 H . 0.000 BAA HN1 H . 0.000 BAA HA2 H . 0.000 BAA HB21 H . 0.000 BAA HB22 H . 0.000 BAA HB23 H . 0.000 BAA HN2 H . 0.000 BAA H411 H . 0.000 BAA H412 H . 0.000 BAA H413 H . 0.000 BAA H421 H . 0.000 BAA H422 H . 0.000 BAA H423 H . 0.000 BAA H431 H . 0.000 BAA H432 H . 0.000 BAA H433 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BAA N3 C1 single BAA N3 HN31 single BAA N3 HN32 single BAA C1 O1 double BAA C1 CA1 single BAA CA1 CB1 single BAA CA1 N1 single BAA CA1 HA1 single BAA CB1 HB11 single BAA CB1 HB12 single BAA CB1 HB13 single BAA N1 C2 single BAA N1 HN1 single BAA C2 O2 double BAA C2 CA2 single BAA CA2 CB2 single BAA CA2 N2 single BAA CA2 HA2 single BAA CB2 HB21 single BAA CB2 HB22 single BAA CB2 HB23 single BAA N2 C3 single BAA N2 HN2 single BAA C3 O3 double BAA C3 O4 single BAA O4 C4 single BAA C4 C41 single BAA C4 C42 single BAA C4 C43 single BAA C41 H411 single BAA C41 H412 single BAA C41 H413 single BAA C42 H421 single BAA C42 H422 single BAA C42 H423 single BAA C43 H431 single BAA C43 H432 single BAA C43 H433 single # data_comp_BAB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BAB C1 C . 0.000 BAB C2 C . 0.000 BAB C3 C . 0.000 BAB C4 C . 0.000 BAB C5 C . 0.000 BAB C6 C . 0.000 BAB C7 C . 0.000 BAB N1 N . 0.000 BAB N2 N . 0.000 BAB N3 N . 0.000 BAB N4 N . 0.000 BAB C8 C . 0.000 BAB 'C1'' C . 0.000 BAB 'C2'' C . 0.000 BAB 'C3'' C . 0.000 BAB 'C4'' C . 0.000 BAB 'C5'' C . 0.000 BAB 'C6'' C . 0.000 BAB 'C7'' C . 0.000 BAB 'N1'' N . 0.000 BAB 'N3'' N . 0.000 BAB 'N4'' N . 0.000 BAB 'C8'' C . 0.000 BAB C9 C . 0.000 BAB 'N2'' N . 0.000 BAB HN1 H . 0.000 BAB HN21 H . 0.000 BAB HN22 H . 0.000 BAB HN4 H . 0.000 BAB H2 H . 0.000 BAB H3 H . 0.000 BAB H6 H . 0.000 BAB H91 H . 0.000 BAB H92 H . 0.000 BAB 'H1'' H . 0.000 BAB 'H2'1' H . 0.000 BAB 'H2'2' H . 0.000 BAB 'HN4'' H . 0.000 BAB 'H2'' H . 0.000 BAB 'H3'' H . 0.000 BAB 'H6'' H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BAB C1 C2 single BAB C1 C6 double BAB C1 C7 single BAB C2 C3 double BAB C2 H2 single BAB C3 C4 single BAB C3 H3 single BAB C4 C5 double BAB C4 N3 single BAB C5 C6 single BAB C5 N4 single BAB C6 H6 single BAB C7 N1 double BAB C7 N2 single BAB N1 HN1 single BAB N2 HN21 single BAB N2 HN22 single BAB N3 C8 double BAB N4 HN4 single BAB N4 C8 single BAB C8 C9 single BAB 'C1'' 'C2'' single BAB 'C1'' 'C6'' double BAB 'C1'' 'C7'' single BAB 'C2'' 'C3'' double BAB 'C2'' 'H2'' single BAB 'C3'' 'C4'' single BAB 'C3'' 'H3'' single BAB 'C4'' 'C5'' double BAB 'C4'' 'N3'' single BAB 'C5'' 'C6'' single BAB 'C5'' 'N4'' single BAB 'C6'' 'H6'' single BAB 'C7'' 'N1'' double BAB 'C7'' 'N2'' single BAB 'N1'' 'H1'' single BAB 'N3'' 'C8'' double BAB 'N4'' 'C8'' single BAB 'N4'' 'HN4'' single BAB 'C8'' C9 single BAB C9 H91 single BAB C9 H92 single BAB 'N2'' 'H2'1' single BAB 'N2'' 'H2'2' single # data_comp_BAC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BAC C1 C . 0.000 BAC O1 O . 0.000 BAC N2 N . 0.000 BAC C3 C . 0.000 BAC C4 C . 0.000 BAC C5 C . 0.000 BAC C6 C . 0.000 BAC C7 C . 0.000 BAC I7 I . 0.000 BAC C8 C . 0.000 BAC C9 C . 0.000 BAC H1 H . 0.000 BAC HN2 H . 0.000 BAC H31 H . 0.000 BAC H32 H . 0.000 BAC H5 H . 0.000 BAC H6 H . 0.000 BAC H8 H . 0.000 BAC H9 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BAC C1 O1 double BAC C1 N2 single BAC C1 H1 single BAC N2 C3 single BAC N2 HN2 single BAC C3 C4 single BAC C3 H31 single BAC C3 H32 single BAC C4 C5 double BAC C4 C9 single BAC C5 C6 single BAC C5 H5 single BAC C6 C7 double BAC C6 H6 single BAC C7 I7 single BAC C7 C8 single BAC C8 C9 double BAC C8 H8 single BAC C9 H9 single # data_comp_BAF # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BAF N3 N . 0.000 BAF C1 C . 0.000 BAF O1 O . 0.000 BAF CA1 C . 0.000 BAF CB1 C . 0.000 BAF N1 N . 0.000 BAF C2 C . 0.000 BAF O2 O . 0.000 BAF CA2 C . 0.000 BAF CB2 C . 0.000 BAF N2 N . 0.000 BAF C3 C . 0.000 BAF O3 O . 0.000 BAF O4 O . 0.000 BAF C4 C . 0.000 BAF C41 C . 0.000 BAF C42 C . 0.000 BAF C43 C . 0.000 BAF HN3 H . 0.000 BAF H1 H . 0.000 BAF HA1 H . 0.000 BAF HB11 H . 0.000 BAF HB12 H . 0.000 BAF HB13 H . 0.000 BAF HN1 H . 0.000 BAF HA2 H . 0.000 BAF HB21 H . 0.000 BAF HB22 H . 0.000 BAF HB23 H . 0.000 BAF HN2 H . 0.000 BAF H411 H . 0.000 BAF H412 H . 0.000 BAF H413 H . 0.000 BAF H421 H . 0.000 BAF H422 H . 0.000 BAF H423 H . 0.000 BAF H431 H . 0.000 BAF H432 H . 0.000 BAF H433 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type BAF N3 C1 single BAF N3 CA1 single BAF N3 HN3 single BAF C1 O1 double BAF C1 H1 single BAF CA1 CB1 single BAF CA1 N1 single BAF CA1 HA1 single BAF CB1 HB11 single BAF CB1 HB12 single BAF CB1 HB13 single BAF N1 C2 single BAF N1 HN1 single BAF C2 O2 double BAF C2 CA2 single BAF CA2 CB2 single BAF CA2 N2 single BAF CA2 HA2 single BAF CB2 HB21 single BAF CB2 HB22 single BAF CB2 HB23 single BAF N2 C3 single BAF N2 HN2 single BAF C3 O3 double BAF C3 O4 single BAF O4 C4 single BAF C4 C41 single BAF C4 C42 single BAF C4 C43 single BAF C41 H411 single BAF C41 H412 single BAF C41 H413 single BAF C42 H421 single BAF C42 H422 single BAF C42 H423 single BAF C43 H431 single BAF C43 H432 single BAF C43 H433 single # ------------------------------------------------------