# ------------------------------------------------ # # --- 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 INP INP '4-[[N-[(PHENYLMETHOXY)CARBONYL]-/NL/' non-polymer 85 42 M INS INS '1,2,3,4,5,6-HEXAHYDROXY-CYCLOHEXANE ' non-polymer 24 12 M INU INU 'N-(3-CYCLOPROPYL(5,6,7,8,9,10-HEXAHY' non-polymer 63 34 M INY INY 'CARPROPAMIDE ' non-polymer 38 20 M IOB IOB '3-IODO-BENZYL ALCOHOL ' non-polymer 16 9 M IOP IOP 'INDOLYLPROPIONIC ACID ' non-polymer 25 14 M IP2 IP2 'D-MYO-INOSITOL-4,5-DIPHOSPHATE ' non-polymer 34 20 M IP3 IP3 '1-HYDROXY-3-METHYLBUTANE ' non-polymer 18 6 M IP4 IP4 '1-METHYL-2-OXY-5,5-DIMETHYL PYRROLID' non-polymer 22 9 M IPD IPD 'D-MYO-INOSITOL-1-PHOSPHATE ' non-polymer 27 16 M IPL IPL 'MONOIMIDAZOLE LEXITROPSIN ' non-polymer 58 31 M IPM IPM '3-ISOPROPYLMALIC ACID ' non-polymer 24 12 M IPN IPN '2-AMINOETHYLGLYCINE-CARBONYLMETHYLEN' non-polymer 34 20 M IPO IPO 'PARA-IODO-D-PHENYLALANINE HYDROXAMIC' non-polymer 25 14 M IPP IPP '(P-IODOPHENYLACETYLAMINO)METHYLPHOSP' non-polymer 26 15 M IPT IPT 'ISOPROPYL-1-BETA-D-THIOGALACTOSIDE ' non-polymer 33 15 M IPY IPY 'IMIDAZOLE-PYRROLE POLYAMIDE ' non-polymer 89 47 M IQB IQB 'N-[2-(4-BROMOCINNAMYLAMINO)ETHYL]-5-' non-polymer 47 27 M IQP IQP '1-(5-ISOQUINOLINESULFONYL)-2-METHYLP' non-polymer 37 20 M IQS IQS 'N-[2-(METHYLAMINO)ETHYL]-5-ISOQUINOL' non-polymer 33 18 M IRP IRP '(1S)-1(9-DEAZAHYPOXANTHIN-9YL)1,4-DI' non-polymer 38 23 M ISA ISA '3-(4-IODO-PHENYL)-2-MERCAPTO-PROPION' non-polymer 22 13 M ISF ISF 'P-(2"-IODO-5"-THENOYL)HYDROTROPIC AC' non-polymer 30 19 M ISO ISO 'PARA-ISOPROPYLANILINE ' non-polymer 23 10 M ISP ISP 'PHOSPHORYLISOPROPANE ' non-polymer 17 8 M ISQ ISQ 'ISOQUINOLINE ' non-polymer 17 10 M ITM ITM 'ISOCITRIC ACID-MAGNESIUM COMPLEX ' non-polymer 21 14 M ITR ITR 'IMINO-TRYPTOPHAN ' non-polymer 25 15 M ITS ITS 'INOSITOL 1,3,4,5-TETRAKISPHOSPHATE ' non-polymer 44 28 M ITU ITU 'ETHYLISOTHIOUREA ' non-polymer 14 6 M IU5 IU5 'ISO-URSODEOXYCHOLIC ACID ' non-polymer 68 28 M IYG IYG 'N-ALPHA-ACETYL-3,5-DIIODOTYROSYLGLYC' non-polymer 36 22 M IYR IYR '3-IODO-TYROSINE ' non-polymer 24 14 M J77 J77 '(METHYLPYRIDAZINE PIPERIDINE ETHYLOX' non-polymer 54 27 M J78 J78 '(METHYLPYRIDAZINE PIPERIDINE PROPYLO' non-polymer 57 28 M J80 J80 '(METHYLPYRIDAZINE PIPERIDINE BUTYLOX' non-polymer 60 29 M JEN JEN '3-METHOXY-6-[4-(3-METHYLPHENYL)-1-PI' non-polymer 41 21 M K21 K21 '4-[3-{1-(4-BENZYL)PIPERODINYL}PROPIO' non-polymer 62 30 M KAI KAI '3-CARBOXYMETHYL-4-ISOPROPYL-PYRROLID' non-polymer 32 15 M KAN KAN 'KANAMYCIN A ' non-polymer 69 33 M KDO KDO '3-DEOXY-D-MANNO-OCT-2-ULOSONIC ACID ' non-polymer 30 16 M KET KET '2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOX' non-polymer 40 24 M KNI KNI '(N-TERT-BUTYL-THIOPROLINE)-(5-ISOQUI' non-polymer 87 46 M KPH KPH 'LYSINE PHOSPHINIC ACID GROUP ' non-polymer 24 10 M KTH KTH '2-KETOTHIAZOLE ' non-polymer 10 7 M L04 L04 '6-(4"-FLUORO-BIPHENYL-4-YL)-4-(3-MET' non-polymer 100 52 M LAC LAC 'LACTIC ACID ' non-polymer 12 6 M LCS LCS 'L-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXY' non-polymer 38 22 M LDP LDP 'L-DOPAMINE ' non-polymer 22 11 M LEA LEA 'LEVULINIC ACID ' non-polymer 17 7 M LEO LEO 'D-LIMONENE 1,2-EPOXIDE ' non-polymer 27 11 M LGP LGP 'GUANOSINE-5"-MONOPHOSPHAT ' non-polymer 36 22 M LI1 LI1 '1-[2,6,10.14-TETRAMETHYL-HEXADECAN-1' non-polymer 131 45 M LIP LIP 'L-MYO-INOSITOL-1-PHOSPHATE ' non-polymer 27 16 M LLY LLY 'NZ-(DICARBOXYMETHYL)LYSINE ' non-polymer 33 17 M LML LML 'ISOBUTYL MALONIC ACID ' non-polymer 23 11 M LMT LMT 'DODECYL-BETA-D-MALTOSIDE ' non-polymer 81 35 M LNO LNO 'L-LEUCYL-HYDROXYLAMINE ' non-polymer 24 10 M LOF LOF '3-PHENYL-LACTIC ACID ' non-polymer 22 12 M LOL LOL 'LEUCINOL ' non-polymer 23 8 M LOM LOM 'THIAZOLE ' non-polymer 8 5 M LOV LOV '5-AMINO-4-HYDROXY-2-ISOPROPYL-7-METH' non-polymer 41 16 M LP1 LP1 '4-[2-(2-ACETYLAMINO-3-NAPHTALEN-1-YL' non-polymer 116 58 M LP2 LP2 'N2-[[[3-NAPHTYL-N-METHYLCARBONYL-ALA' non-polymer 116 58 M LPA LPA 'LIPOIC ACID ' non-polymer 26 12 M LPC LPC '[1-MYRISTOYL-GLYCEROL-3-YL]PHOSPHONY' non-polymer 78 31 M LPF LPF '1,1,1-TRIFLUORO-3-((N-ACETYL)-L-LEUC' non-polymer 49 26 M LPL LPL 'LEU-HYDROXYETHYLENE-LEU ' non-polymer 44 17 M LPM LPM '6,8-DIMERCAPTO-OCTANOIC ACID AMIDE ' non-polymer 29 12 M LTA LTA '4,8-DIAMINO-3-HYDROXY-OCTANOIC ACID ' non-polymer 37 15 M LTR LTR 'L-TRYPTOPHAN ' non-polymer 27 15 M LYC LYC 'LYCOPENE ' non-polymer 96 40 M LYM LYM 'DEOXY-METHYL-LYSINE ' non-polymer 26 10 M LYT LYT 'BUTYLAMINE ' non-polymer 16 5 M LYW LYW '1-AMINO-1-CARBONYL PENTANE ' non-polymer 20 8 M LYZ LYZ '5-HYDROXYLYSINE ' non-polymer 25 11 M M1A M1A '6-AMINO-1-METHYLPURINE ' non-polymer 19 11 M M3L M3L 'N-TRIMETHYLLYSINE ' non-polymer 34 13 M M6P M6P 'ALPHA-D-MANNOSE-6-PHOSPHATE ' non-polymer 29 16 M M6T M6T 'DIPHOSPHAT ' non-polymer 47 27 M M7G M7G '7N-METHYL-8-HYDROGUANOSINE-5"-DIPHOS' non-polymer 48 29 M MA1 MA1 '1,4-DITHIO-ALPHA-D-MANNOSE ' non-polymer 24 12 M MA2 MA2 '4-METHYLTHIO-ALPHA-D-MANNOSE ' non-polymer 27 13 M MA3 MA3 'O1-METHYL-4-THIO-ALPHA-D-MANNOSE ' non-polymer 27 13 M MA4 MA4 'CYCLOHEXYL-HEXYL-BETA-D-MALTOSIDE ' non-polymer 79 35 M MA6 MA6 '6N-DIMETHYLADENOSINE-5"-MONOPHOSHATE' non-polymer 43 25 M MAA MAA 'N-METHYLALANINE ' non-polymer 16 7 M MAC MAC 'MERCURY ACETATE ION ' non-polymer 8 5 M MAI MAI 'DEOXO-METHYLARGININE ' non-polymer 30 12 M MAK MAK 'ALPHA-KETOMALONIC ACID ' non-polymer 10 8 M MAP MAP 'MAGNESIUM-5"-ADENYLY-IMIDO-TRIPHOSPH' non-polymer 48 32 M MAR MAR '4"-EPI-4"-(2-DEOXYFUCOSE)DAUNOMYCIN ' non-polymer 86 47 M MAS MAS 'DIMETHYLAMINOSULFONYL GROUP ' non-polymer 12 6 M MAT MAT '2,4-DIDEOXY-4-[2-(PROPYL)AMINO]-3-O-' non-polymer 32 13 M MBA MBA '2-METHYLBUTYLAMINE ' non-polymer 19 6 M MBG MBG 'METHYL-BETA-GALACTOSE ' non-polymer 27 13 M MBH MBH '1-BENZYL-1-METHYL-1-(2-ACETYL)HYDRAZ' non-polymer 28 13 M MBN MBN 'TOLUENE ' non-polymer 15 7 M MBO MBO 'MERCURIBENZOIC ACID ' non-polymer 15 10 M MBR MBR 'TRIBROMOMETHANE ' non-polymer 5 4 M MCA MCA 'METHYLMALONYL-COENZYME A ' non-polymer 95 55 M MCD MCD 'METHYLMALONYL(CARBADETHIA)-COENZYME ' non-polymer 97 55 M MCE MCE 'CHLOROETHYL GROUP ' non-polymer 7 3 M MCN MCN 'PTERIN CYTOSINE DINUCLEOTIDE ' non-polymer 66 44 M MCP MCP '2-CARBOXY-4-METHYLPIPERIDINE ' non-polymer 23 10 M MCY MCY 'N-METHYLCYSTEINE ' non-polymer 17 8 M MD2 MD2 'N,N"-BIS(2,3-BUTADIENYL)-1,4-BUTANE-' non-polymer 34 14 M MDA MDA '2,6-DIDEOXY-3 C-METHYL-D-RIBOPYRANOS' non-polymer 25 11 M MDC MDC 'N-[2-(1-MALEIMIDYL)ETHYL]-7-DIETHYLA' non-polymer 49 28 M MDG MDG '7N-METHYL-8-HYDROGUANOSINE-5"-DIPHOS' non-polymer 48 29 M MDH MDH 'N-METHYLDEHYDROBUTYRINE ' non-polymer 17 8 M MDL MDL '[DEHYDROXY-N-METHYL-TYROSYL-PROLINYL' non-polymer 69 40 M MDM MDM 'METHYL-O3-(ALPHA-D-MANNOSE)-ALPHA-D-' non-polymer 48 24 M MDP MDP 'N-CARBOXY-N-METHYL-MURAMIC ACID ' non-polymer 40 21 M MEB MEB 'ONE HALF OF PARA-XYLENE ' non-polymer 9 4 M MEN MEN 'N-METHYL ASPARAGINE ' non-polymer 20 10 M MEV MEV '(R)-MEVALONATE ' non-polymer 21 10 M MF2 MF2 'CIS-2,6-DIMETHYLMORPHOLINOOCTYLCARBA' non-polymer 49 19 M MF3 MF3 '2-AMINO-4-TRIFLUOROMETHYLSULFANYL-BU' non-polymer 20 12 M MFB MFB 'BETA-L-METHYL-FUCOSE ' non-polymer 26 12 M MFD MFD '(2S,3S,8S,9S)-3-AMINO-9-METHOXY-2,6,' non-polymer 53 24 M MFU MFU 'ALPHA-L-METHYL-FUCOSE ' non-polymer 26 12 M MG7 MG7 '7-METHYLGUANOSINE ' non-polymer 37 21 M MGA MGA 'BETA-METHYL-D-GALACTOSIDE ' non-polymer 27 13 M MGD MGD '2-AMINO-5,6-DIMERCAPTO-7-METHYL-3,7,' non-polymer 73 47 M MGL MGL 'O1-METHYL-GLUCOSE ' non-polymer 27 13 M MGN MGN '2-METHYL-GLUTAMINE ' non-polymer 23 11 M MGT MGT '7N-METHYL-8-HYDROGUANOSINE-5"-TRIPHO' non-polymer 53 33 M MGY MGY 'N-METHYLGLYCINE ' non-polymer 13 6 M MHB MHB '2-((3"-METHYL-4"-HYDROXYPHENYL)AZO)B' non-polymer 31 19 M MHF MHF '5,10-METHENYL-6,7,8-TRIHYDROFOLIC AC' non-polymer 56 33 M MHL MHL 'N-METHYL-4-HYDROXY-LEUCINE ' non-polymer 26 11 M MHM MHM '[7,12-DIETHYL-3,8,13,17-TETRAMETHYL-' non-polymer 75 43 M MHO MHO 'S-OXYMETHIONINE ' non-polymer 21 10 M MHS MHS 'N1-METHYLATED HISTIDINE ' non-polymer 23 12 M MIA MIA '2-METHYLTHIO-N6-ISOPENTENYL-ADENOSIN' non-polymer 56 30 M MIC MIC 'ALPHA-METHYLISOCITRIC ACID ' non-polymer 24 14 M MID MID 'N==ALPHA==(2-NAPHTHYL-SULFONYL-GLYCY' non-polymer 68 37 M MIL MIL 'MILRINONE ' non-polymer 25 16 M MIM MIM '[CYCLOHEXYLETHYL]-[[[[4-[2-METHYL-1-' non-polymer 95 43 M MIN MIN 'METHYL-PHE-PRO-AMINO-CYCLOHEXYLGLYCI' non-polymer 62 28 M MIP MIP 'MONOISOPROPYL ESTER PHOSPHONIC ACID ' non-polymer 15 7 M MIS MIS 'MONOISOPROPYLPHOSPHORYLSERINE ' non-polymer 28 14 M MIT MIT 'ARGATROBAN ' non-polymer 71 35 M MK1 MK1 'BUTYLAMINOCARBONYL)-4(3-PYRID ' non-polymer 92 45 M MKC MKC '6-BENZYL-1-ETHOXYMETHYL-5-ISOPROPYL ' non-polymer 44 22 M MLC MLC 'MALONYL-COENZYME A ' non-polymer 92 54 M MLY MLY 'N-DIMETHYL-LYSINE ' non-polymer 30 12 M MLZ MLZ 'N-METHYL-LYSINE ' non-polymer 27 11 M MM4 MM4 'MOLYBDENUM (IV) OXIDE ' non-polymer 3 3 M MMC MMC 'METHYL MERCURY ION ' non-polymer 5 2 M MMP MMP 'N-METHYLMESOPORPHYRIN ' non-polymer 83 43 M MMT MMT '5"-O-(DIMETHYLAMINO)-THYMIDINE ' non-polymer 39 20 M MN1 MN1 '4-CARBOXYPIPERIDINE ' non-polymer 20 9 M MN2 MN2 '1-CARBOXYETHYLAMINOMETHYL-4-AMINOMET' non-polymer 32 15 M MN7 MN7 '1-CARBOXY-4-ISOBUTYLAMINOMETHYLBENZE' non-polymer 32 15 M MN8 MN8 '2-(4-CARCOXY-5-ISOPROPYLTHIAZOLYL)BE' non-polymer 39 21 M MNA MNA '2-O-METHYL-5-N-ACETYL-ALPHA-D- NEURA' non-polymer 43 22 M MNC MNC 'METHYL ISOCYANIDE ' non-polymer 6 3 M MNG MNG 'MENOGARIL ' non-polymer 70 39 M MNL MNL '4,N-DIMETHYLNORLEUCINE ' non-polymer 28 11 M MNO MNO '(3S)-N-METHANESULFONYL-3-({1-[N-(2-N' non-polymer 70 38 M MNP MNP '2-(3-NITROPHENYL)ACETIC ACID ' non-polymer 20 13 M MNQ MNQ 'M-NITROPHENYL AMINOETHYLDIPHOSPHATE ' non-polymer 36 25 M MNS MNS '5-(DIMETHYLAMINO)-1-NAPHTHALENESULFO' non-polymer 31 17 M MNT MNT '2"(3")-O-N-METHYLANTHRANILOYL-ADENOS' non-polymer 58 36 M MNV MNV 'N-METHYL-C-AMINO VALINE ' non-polymer 23 9 M MO2 MO2 'MAGNESIUM ION, 2 WATERS COORDINATED ' non-polymer 7 3 M MO3 MO3 'MAGNESIUM ION, 3 WATERS COORDINATED ' non-polymer 10 4 M MOB MOB 'ACI ' non-polymer 36 22 M MOC MOC '2,6-DIAMINO-5-METHYL-4,7-DIOXO-2,3,4' non-polymer 38 22 M MOL MOL '3-AMINO-3-BENZYL-[4.3.0]BICYCLO-1,6-' non-polymer 39 20 M MOO MOO 'MOLYBDATE ION ' non-polymer 5 5 M MOP MOP '4-METHYLPENTANAL ' non-polymer 19 7 M MOR MOR 'N-CARBONYLMORPHOLINE ' non-polymer 17 8 M MOT MOT 'N-[4-[(2,4-DIAMINOFURO[2,3D]PYRIMIDI' non-polymer 54 32 M MP3 MP3 '3-PHOSPHOGLYCERIC ACID ' non-polymer 18 11 M MPA MPA '(1R)-MENTHYL HEXYL PHOSPHONATE GROUP' non-polymer 51 19 M MPB MPB '4-HYDROXY-BENZOIC ACID METHYL ESTER ' non-polymer 19 11 M MPC MPC '(1S)-MENTHYL HEXYL PHOSPHONATE GROUP' non-polymer 51 19 M MPH MPH '(1-AMINO-3-METHYLSULFANYL-PROPYL)-PH' non-polymer 22 10 M MPI MPI 'IMIDAZO[1,2-A]PYRIDINE ' non-polymer 16 9 M MPJ MPJ '(1-AMINO-3-METHYLSULFANYL-PROPYL)-PH' non-polymer 21 9 M MPL MPL 'N-METHYL-PYRIDOXAL-5'-PHOSPHATE ' non-polymer 30 17 M MPP MPP '3-(3,4-DIMETHOXYPHENYL)PROPIONIC ACI' non-polymer 29 15 M MPS MPS 'METHYLPHOSPHINIC ACID ' non-polymer 9 4 M MQ0 MQ0 '(3-AMINOMETHYL-CINNOLIN-4-YL)-(3,3-D' non-polymer 48 28 M MQ7 MQ7 'MENAQUINONE-7 ' non-polymer 112 48 M MQI MQI '2-METHYL-8-QUINOLINESULFONYL ' non-polymer 22 14 M MR2 MR2 '3-DIPHENOL-6-NITRO-3H-BENZO[DE]ISOCH' non-polymer 46 31 M MRC MRC 'MUPIROCIN ' non-polymer 79 35 M MRP MRP '3-O-METHYL-ALPHA-L-RHAMNOPYRANOSIDE ' non-polymer 26 12 M MS2 MS2 '2,2-DICHLORO-1-METHANESULFINYL-3-MET' non-polymer 37 21 M MSA MSA '(2-S-METHYL) SARCOSINE ' non-polymer 17 8 M MSB MSB '1-METHYLOXY-4-SULFONE-BENZENE ' non-polymer 18 11 M MSH MSH '3-METHANESULFONYL-HEXANE ' non-polymer 26 10 M MSU MSU 'SUCCINIC ACID MONOMETHYL ESTER ' non-polymer 17 9 M MTA MTA '5"-DEOXY-5"-METHYLTHIOADENOSINE ' non-polymer 35 20 M MTB MTB '2-((3"-TERTBUTYL-4"-HYDROXYPHENYL)AZ' non-polymer 40 22 M MTC MTC '[1,8-DIHYDROXY-11-OXO-13-(2-METHYLTR' non-polymer 43 26 M MTE MTE 'ACIDMONO-(2-AMINO-5,6-DIMERCAPTO-4-O' non-polymer 38 24 M MTF MTF 'N-METHYLTHIOFORMAMIDE ' non-polymer 9 4 M MTS MTS '(4S-TRANS)-4-(METHYLAMINO)-5,6-DIHYD' non-polymer 32 18 M MTT MTT 'MALTOTETRAOSE ' non-polymer 87 45 M MTY MTY 'META-TYROSINE ' non-polymer 24 13 M MUG MUG '4-METHYLUMBELLIFERYL-ALPHA-D-GLUCOSE' non-polymer 42 24 M MUP MUP 'METHOXYUNDECYLPHOSPHINIC ACID ' non-polymer 43 16 M MUR MUR 'MURAMIC ACID ' non-polymer 34 17 M MW2 MW2 'MANGANESE DIHYDRATE ION ' non-polymer 7 3 M MXA MXA '6-(2,5-DIMETHOXY-BENZYL)-5-METHYL-PY' non-polymer 43 24 M MXY MXY '2-O-METHYL FUCOSE ' non-polymer 26 12 M MYG MYG 'GLUCOSAMINYL-(ALPHA-6)-D-MYO-INOSITO' non-polymer 46 23 M MYT MYT 'METYRAPONE ' non-polymer 31 17 M MZM MZM '5-ACETAMIDO-4-METHYL-1,3,4-THIADIAZO' non-polymer 23 14 M N N 'ANY 5"-MONOPHOSPHATE NUCLEOTIDE ' non-polymer 24 13 M N1T N1T 'DIPHOSPHAT ' non-polymer 45 26 M N25 N25 '1,3-BIS-(4-METHOXY-BENZENESULFONYL)-' non-polymer 61 34 M N2B N2B 'ETHYLBENZENE ' non-polymer 18 8 M N3T N3T 'DIPHOSPHAT ' non-polymer 45 26 M N4B N4B 'N-BUTYLBENZENE ' non-polymer 24 10 M NA5 NA5 'SODIUM ION, 5 WATERS COORDINATED ' non-polymer 16 6 M NA6 NA6 'SODIUM ION, 6 WATERS COORDINATED ' non-polymer 19 7 M NAA NAA 'N-ACETYL-D-ALLOSAMINE ' non-polymer 30 15 M NAB NAB '2-((4"-HYDROXYNAPHTHYL)-AZO)BENZOIC ' non-polymer 34 22 M NAC NAC '3-ACETYL PYRIDINE ADENINE DINUCLEOTI' non-polymer 72 44 M NAE NAE 'NICOTINAMIDE ADENINE DINUCLEOTIDE AC' non-polymer 79 48 M NAF NAF 'M-(N,N,N-TRIMETHYLAMMONIO)-2,2,2-TRI' non-polymer 32 17 M NAH NAH 'NICOTINAMIDE-ADENINE-DINUCLEOTIDE ' non-polymer 71 44 M NAL NAL 'BETA-(2-NAPHTHYL)-ALANINE ' non-polymer 29 16 M NAM NAM 'NAM NAPTHYLAMINOALANINE ' non-polymer 30 16 M NAN NAN '5-N-ACETYL-ALPHA-D-NEURAMINIC ACID ' non-polymer 40 21 M NAQ NAQ 'NICOTINAMIDE ADENINE DINUCLEOTIDE 3-' non-polymer 85 50 M NAR NAR 'NARINGENIN ' non-polymer 32 20 M NAS NAS '2-NAPHTHALENESULFONIC ACID ' non-polymer 22 14 M NAW NAW 'SODIUM ION, 3 WATERS COORDINATED ' non-polymer 10 4 M NAX NAX 'BETA-6-HYDROXY-1,4,5,6-TETRHYDRONICO' non-polymer 76 45 M NBD NBD 'N6-BENZYL-NICOTINAMIDE-ADENINE-DINUC' non-polymer 84 51 M NBE NBE 'NITROSOBENZENE ' non-polymer 13 8 M NBG NBG '1-N-ACETYL-BETA-D-GLUCOSAMINE ' non-polymer 30 15 M NBP NBP 'NICOTINAMIDE 8-BROMO-ADENINE DINUCLE' non-polymer 76 49 M NBU NBU 'N-BUTANE ' non-polymer 14 4 M NBZ NBZ 'NITROBENZENE ' non-polymer 14 9 M NCA NCA 'NICOTINAMIDE ' non-polymer 15 9 M NCM NCM 'NORCAMPHOR ' non-polymer 18 8 M NCR NCR '2-NITRO-P-CRESOL ' non-polymer 18 11 M NCS NCS 'SPIRO[[7-METHOXY-5-METHYL-1,2-DIHYDR' non-polymer 84 48 M NDC NDC 'NICOTINAMIDE ADENINE DINUCLEOTIDE CY' non-polymer 86 51 M NDD NDD '2,6-DICARBOXYNAPHTHALENE ' non-polymer 24 16 M NDO NDO 'NICOTINAMIDE-(6-DEAMINO-6-HYDROXY-AD' non-polymer 75 48 M NDT NDT '2-(TOLUENE-4-SULFONYL)-2H-BENZO[D][1' non-polymer 34 21 M NEB NEB '2-DEOXY-D-STREPTAMINE ' non-polymer 26 11 M NEC NEC 'ADENOSIN ' non-polymer 38 22 M NED NED '2,6-DIAMINO-2,6-DIDEOXY-ALPHA-D-GLUC' non-polymer 28 12 M NEN NEN '1-ETHYL-PYRROLIDINE-2,5-DIONE ' non-polymer 18 9 M NEO NEO 'NEOPTERIN ' non-polymer 29 18 M NEP NEP 'N1-PHOSPHONOHISTIDINE ' non-polymer 25 15 M NET NET 'TETRAETHYLAMMONIUM ION ' non-polymer 29 9 M NEV NEV 'NEVIRAPINE ' non-polymer 34 20 M NF NF 'N,N"-(3,7-DIAZANONYLENE)-BIS-NAPHTHA' non-polymer 69 39 M NFA NFA 'PHENYLALANINE AMIDE ' non-polymer 24 12 M NFE NFE 'NI-FE ACTIVE CENTER ' non-polymer 10 9 M NFP NFP '3-AMINO-5-PHENYLPENTANE ' non-polymer 29 12 M NGA NGA 'N-ACETYL-D-GALACTOSAMINE ' non-polymer 30 15 M NGL NGL 'ACETYLGALACTOSAMINE-4-SULFATE ' non-polymer 34 19 M NGS NGS 'N-ACETYL-D-GLUCOSAMINE-6-SULFATE GRO' non-polymer 33 19 M NGU NGU 'U-58872, HYDROXY DERIVATIVE OF NOGAL' non-polymer 106 57 M NHD NHD 'NICOTINAMIDE PURIN-6-OL-DINUCLEOTIDE' non-polymer 70 44 M NHM NHM 'S-(2-OXO)PENTADECYLCOA ' non-polymer 128 64 M NHP NHP '4-(2-AMINOPHENYLTHIO)-BUTYLPHOSPHONI' non-polymer 32 16 M # ------------------------------------------------------ # ------------------------------------------------------ # # --- DESCRIPTION OF MONOMERS --- # # data_comp_INP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge INP C1 C . 0.000 INP C2 C . 0.000 INP C3 C . 0.000 INP C4 C . 0.000 INP C5 C . 0.000 INP C6 C . 0.000 INP C7 C . 0.000 INP O8 O . 0.000 INP C9 C . 0.000 INP O10 O . 0.000 INP N11 N . 0.000 INP C12 C . 0.000 INP C13 C . 0.000 INP N14 N . 0.000 INP C15 C . 0.000 INP C16 C . 0.000 INP C17 C . 0.000 INP C18 C . 0.000 INP C19 C . 0.000 INP C20 C . 0.000 INP C21 C . 0.000 INP C22 C . 0.000 INP N23 N . 0.000 INP C24 C . 0.000 INP O25 O . 0.000 INP C26 C . 0.000 INP C27 C . 0.000 INP C28 C . 0.000 INP C29 C . 0.000 INP C30 C . 0.000 INP N31 N . 0.000 INP C32 C . 0.000 INP O33 O . 0.000 INP O34 O . 0.000 INP C35 C . 0.000 INP C36 C . 0.000 INP C37 C . 0.000 INP C38 C . 0.000 INP N39 N . 0.000 INP C40 C . 0.000 INP C41 C . 0.000 INP O42 O . 0.000 INP H1 H . 0.000 INP H2 H . 0.000 INP H4 H . 0.000 INP H5 H . 0.000 INP H6 H . 0.000 INP H71 H . 0.000 INP H72 H . 0.000 INP HN1 H . 0.000 INP H12 H . 0.000 INP H131 H . 0.000 INP H132 H . 0.000 INP H151 H . 0.000 INP H152 H . 0.000 INP H161 H . 0.000 INP H162 H . 0.000 INP H18 H . 0.000 INP H191 H . 0.000 INP H192 H . 0.000 INP H20 H . 0.000 INP H211 H . 0.000 INP H212 H . 0.000 INP H213 H . 0.000 INP H221 H . 0.000 INP H222 H . 0.000 INP H223 H . 0.000 INP HN2 H . 0.000 INP H26 H . 0.000 INP H271 H . 0.000 INP H272 H . 0.000 INP H28 H . 0.000 INP H291 H . 0.000 INP H292 H . 0.000 INP H293 H . 0.000 INP H301 H . 0.000 INP H302 H . 0.000 INP H303 H . 0.000 INP HN3 H . 0.000 INP H351 H . 0.000 INP H352 H . 0.000 INP H37 H . 0.000 INP H38 H . 0.000 INP H40 H . 0.000 INP H41 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type INP C1 C2 double INP C1 C6 single INP C1 H1 single INP C2 C3 single INP C2 H2 single INP C3 C4 double INP C3 C7 single INP C4 C5 single INP C4 H4 single INP C5 C6 double INP C5 H5 single INP C6 H6 single INP C7 O8 single INP C7 H71 single INP C7 H72 single INP O8 C9 single INP C9 O10 double INP C9 N11 single INP N11 C12 single INP N11 HN1 single INP C12 C13 single INP C12 C19 single INP C12 H12 single INP C13 N14 single INP C13 H131 single INP C13 H132 single INP N14 C15 single INP N14 C16 single INP C15 C18 single INP C15 H151 single INP C15 H152 single INP C16 C17 single INP C16 H161 single INP C16 H162 single INP C17 C18 single INP C17 O42 double INP C18 N23 single INP C18 H18 single INP C19 C20 single INP C19 H191 single INP C19 H192 single INP C20 C21 single INP C20 C22 single INP C20 H20 single INP C21 H211 single INP C21 H212 single INP C21 H213 single INP C22 H221 single INP C22 H222 single INP C22 H223 single INP N23 C24 single INP N23 HN2 single INP C24 O25 double INP C24 C26 single INP C26 C27 single INP C26 N31 single INP C26 H26 single INP C27 C28 single INP C27 H271 single INP C27 H272 single INP C28 C29 single INP C28 C30 single INP C28 H28 single INP C29 H291 single INP C29 H292 single INP C29 H293 single INP C30 H301 single INP C30 H302 single INP C30 H303 single INP N31 C32 single INP N31 HN3 single INP C32 O33 double INP C32 O34 single INP O34 C35 single INP C35 C36 single INP C35 H351 single INP C35 H352 single INP C36 C37 double INP C36 C41 single INP C37 C38 single INP C37 H37 single INP C38 N39 double INP C38 H38 single INP N39 C40 single INP C40 C41 double INP C40 H40 single INP C41 H41 single # data_comp_INS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge INS C1 C . 0.000 INS C2 C . 0.000 INS C3 C . 0.000 INS C4 C . 0.000 INS C5 C . 0.000 INS C6 C . 0.000 INS O1 O . 0.000 INS O2 O . 0.000 INS O3 O . 0.000 INS O4 O . 0.000 INS O5 O . 0.000 INS O6 O . 0.000 INS H1 H . 0.000 INS H2 H . 0.000 INS H3 H . 0.000 INS H4 H . 0.000 INS H5 H . 0.000 INS H6 H . 0.000 INS HO1 H . 0.000 INS HO2 H . 0.000 INS HO3 H . 0.000 INS HO4 H . 0.000 INS HO5 H . 0.000 INS 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 INS C1 C2 single INS C1 C6 single INS C1 O1 single INS C1 H1 single INS C2 C3 single INS C2 O2 single INS C2 H2 single INS C3 C4 single INS C3 O3 single INS C3 H3 single INS C4 C5 single INS C4 O4 single INS C4 H4 single INS C5 C6 single INS C5 O5 single INS C5 H5 single INS C6 O6 single INS C6 H6 single INS O1 HO1 single INS O2 HO2 single INS O3 HO3 single INS O4 HO4 single INS O5 HO5 single INS O6 HO6 single # data_comp_INU # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge INU CA C . 0.000 INU CA2 C . 0.000 INU OA2 O . 0.000 INU OA3 O . 0.000 INU CA4 C . 0.000 INU CA5 C . 0.000 INU CA6 C . 0.000 INU OA6 O . 0.000 INU CB1 C . 0.000 INU CB2 C . 0.000 INU CB3 C . 0.000 INU CB4 C . 0.000 INU CB5 C . 0.000 INU CB6 C . 0.000 INU CG1 C . 0.000 INU CG2 C . 0.000 INU CG3 C . 0.000 INU CG4 C . 0.000 INU CD1 C . 0.000 INU CD2 C . 0.000 INU CD3 C . 0.000 INU CD4 C . 0.000 INU CD5 C . 0.000 INU CD6 C . 0.000 INU N N . 0.000 INU S S . 0.000 INU O1 O . 0.000 INU O2 O . 0.000 INU CE1 C . 0.000 INU CE2 C . 0.000 INU CE3 C . 0.000 INU CE4 C . 0.000 INU CE5 C . 0.000 INU CE6 C . 0.000 INU HO6 H . 0.000 INU HB2 H . 0.000 INU HB3 H . 0.000 INU HB4 H . 0.000 INU HB6 H . 0.000 INU HG1 H . 0.000 INU HG2 H . 0.000 INU HG31 H . 0.000 INU HG32 H . 0.000 INU HG41 H . 0.000 INU HG42 H . 0.000 INU HD11 H . 0.000 INU HD12 H . 0.000 INU HD21 H . 0.000 INU HD22 H . 0.000 INU HD31 H . 0.000 INU HD32 H . 0.000 INU HD41 H . 0.000 INU HD42 H . 0.000 INU HD51 H . 0.000 INU HD52 H . 0.000 INU HD61 H . 0.000 INU HD62 H . 0.000 INU HN H . 0.000 INU HE2 H . 0.000 INU HE3 H . 0.000 INU HE4 H . 0.000 INU HE5 H . 0.000 INU HE6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type INU CA CA2 single INU CA CA6 double INU CA CG1 single INU CA2 OA2 double INU CA2 OA3 single INU OA3 CA4 single INU CA4 CA5 double INU CA4 CD1 single INU CA5 CA6 single INU CA5 CD6 single INU CA6 OA6 single INU OA6 HO6 single INU CB1 CB2 double INU CB1 CB6 single INU CB1 CG1 single INU CB2 CB3 single INU CB2 HB2 single INU CB3 CB4 double INU CB3 HB3 single INU CB4 CB5 single INU CB4 HB4 single INU CB5 CB6 double INU CB5 N single INU CB6 HB6 single INU CG1 CG2 single INU CG1 HG1 single INU CG2 CG3 single INU CG2 CG4 single INU CG2 HG2 single INU CG3 CG4 single INU CG3 HG31 single INU CG3 HG32 single INU CG4 HG41 single INU CG4 HG42 single INU CD1 CD2 single INU CD1 HD11 single INU CD1 HD12 single INU CD2 CD3 single INU CD2 HD21 single INU CD2 HD22 single INU CD3 CD4 single INU CD3 HD31 single INU CD3 HD32 single INU CD4 CD5 single INU CD4 HD41 single INU CD4 HD42 single INU CD5 CD6 single INU CD5 HD51 single INU CD5 HD52 single INU CD6 HD61 single INU CD6 HD62 single INU N S single INU N HN single INU S CE1 single INU S O1 double INU S O2 double INU CE1 CE2 double INU CE1 CE6 single INU CE2 CE3 single INU CE2 HE2 single INU CE3 CE4 double INU CE3 HE3 single INU CE4 CE5 single INU CE4 HE4 single INU CE5 CE6 double INU CE5 HE5 single INU CE6 HE6 single # data_comp_INY # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge INY CL1 CL . 0.000 INY C1 C . 0.000 INY C2A C . 0.000 INY C3A C . 0.000 INY C4 C . 0.000 INY C3B C . 0.000 INY C2B C . 0.000 INY C5 C . 0.000 INY C6 C . 0.000 INY N1 N . 0.000 INY C7 C . 0.000 INY O1 O . 0.000 INY C8 C . 0.000 INY C9A C . 0.000 INY CL15 CL . 0.000 INY CL16 CL . 0.000 INY C9B C . 0.000 INY C C . 0.000 INY C17 C . 0.000 INY C12 C . 0.000 INY H2B H . 0.000 INY H3B H . 0.000 INY H3A H . 0.000 INY H2A H . 0.000 INY H5 H . 0.000 INY H61 H . 0.000 INY H62 H . 0.000 INY H63 H . 0.000 INY H99 H . 0.000 INY H1 H . 0.000 INY H2 H . 0.000 INY H3 H . 0.000 INY H171 H . 0.000 INY H172 H . 0.000 INY H9B H . 0.000 INY H121 H . 0.000 INY H122 H . 0.000 INY H123 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type INY CL1 C1 single INY C1 C2A double INY C1 C2B single INY C2A C3A single INY C2A H2A single INY C3A C4 double INY C3A H3A single INY C4 C3B single INY C4 C5 single INY C3B C2B double INY C3B H3B single INY C2B H2B single INY C5 C6 single INY C5 N1 single INY C5 H5 single INY C6 H61 single INY C6 H62 single INY C6 H63 single INY N1 C7 single INY N1 H99 single INY C7 O1 double INY C7 C8 single INY C8 C9A single INY C8 C9B single INY C8 C17 single INY C9A CL15 single INY C9A CL16 single INY C9A C9B single INY C9B C12 single INY C9B H9B single INY C C17 single INY C H1 single INY C H2 single INY C H3 single INY C17 H171 single INY C17 H172 single INY C12 H121 single INY C12 H122 single INY C12 H123 single # data_comp_IOB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge IOB CG C . 0.000 IOB CD2 C . 0.000 IOB CD1 C . 0.000 IOB CE2 C . 0.000 IOB CE1 C . 0.000 IOB CZ C . 0.000 IOB I I . 0.000 IOB O O . 0.000 IOB CB C . 0.000 IOB HD2 H . 0.000 IOB HD1 H . 0.000 IOB HE2 H . 0.000 IOB HZ H . 0.000 IOB H H . 0.000 IOB HB2 H . 0.000 IOB HB1 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type IOB CG CD2 AROM IOB CG CD1 AROM IOB CG CB single IOB CD2 CE2 AROM IOB CD2 HD2 single IOB CD1 CE1 AROM IOB CD1 HD1 single IOB CE2 CZ AROM IOB CE2 HE2 single IOB CE1 CZ AROM IOB CE1 I single IOB CZ HZ single IOB O CB single IOB O H single IOB CB HB2 single IOB CB HB1 single # data_comp_IOP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge IOP 'C1'' C . 0.000 IOP O1 O . 0.000 IOP O2 O . 0.000 IOP 'C2'' C . 0.000 IOP 'C3'' C . 0.000 IOP N1 N . 0.000 IOP C2 C . 0.000 IOP C3 C . 0.000 IOP C3A C . 0.000 IOP C4 C . 0.000 IOP C5 C . 0.000 IOP C6 C . 0.000 IOP C7 C . 0.000 IOP C7A C . 0.000 IOP HO2 H . 0.000 IOP 'H2'1' H . 0.000 IOP 'H2'2' H . 0.000 IOP 'H3'1' H . 0.000 IOP 'H3'2' H . 0.000 IOP HN1 H . 0.000 IOP H2 H . 0.000 IOP H4 H . 0.000 IOP H5 H . 0.000 IOP H6 H . 0.000 IOP 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 IOP 'C1'' 'C2'' single IOP 'C1'' O1 double IOP 'C1'' O2 single IOP O2 HO2 single IOP 'C2'' 'C3'' single IOP 'C2'' 'H2'1' single IOP 'C2'' 'H2'2' single IOP 'C3'' C3 single IOP 'C3'' 'H3'1' single IOP 'C3'' 'H3'2' single IOP N1 C2 single IOP N1 C7A single IOP N1 HN1 single IOP C2 C3 double IOP C2 H2 single IOP C3 C3A single IOP C3A C4 double IOP C3A C7A single IOP C4 C5 single IOP C4 H4 single IOP C5 C6 double IOP C5 H5 single IOP C6 C7 single IOP C6 H6 single IOP C7 C7A double IOP C7 H7 single # data_comp_IP2 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge IP2 C1 C . 0.000 IP2 C2 C . 0.000 IP2 C3 C . 0.000 IP2 C4 C . 0.000 IP2 C5 C . 0.000 IP2 C6 C . 0.000 IP2 O1 O . 0.000 IP2 O2 O . 0.000 IP2 O3 O . 0.000 IP2 O4 O . 0.000 IP2 O5 O . 0.000 IP2 O6 O . 0.000 IP2 P4 P . 0.000 IP2 O41 O . 0.000 IP2 O42 O . 0.000 IP2 O43 O . 0.000 IP2 P5 P . 0.000 IP2 O51 O . 0.000 IP2 O52 O . 0.000 IP2 O53 O . 0.000 IP2 H1 H . 0.000 IP2 H2 H . 0.000 IP2 H3 H . 0.000 IP2 H4 H . 0.000 IP2 H5 H . 0.000 IP2 H6 H . 0.000 IP2 HO1 H . 0.000 IP2 HO2 H . 0.000 IP2 HO3 H . 0.000 IP2 HO6 H . 0.000 IP2 HO42 H . 0.000 IP2 HO43 H . 0.000 IP2 HO52 H . 0.000 IP2 HO53 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type IP2 C1 C2 single IP2 C1 C6 single IP2 C1 O1 single IP2 C1 H1 single IP2 C2 C3 single IP2 C2 O2 single IP2 C2 H2 single IP2 C3 C4 single IP2 C3 O3 single IP2 C3 H3 single IP2 C4 C5 single IP2 C4 O4 single IP2 C4 H4 single IP2 C5 C6 single IP2 C5 O5 single IP2 C5 H5 single IP2 C6 O6 single IP2 C6 H6 single IP2 O1 HO1 single IP2 O2 HO2 single IP2 O3 HO3 single IP2 O4 P4 single IP2 O5 P5 single IP2 O6 HO6 single IP2 P4 O41 double IP2 P4 O42 single IP2 P4 O43 single IP2 O42 HO42 single IP2 O43 HO43 single IP2 P5 O51 double IP2 P5 O52 single IP2 P5 O53 single IP2 O52 HO52 single IP2 O53 HO53 single # data_comp_IP3 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge IP3 C1 C . 0.000 IP3 C2 C . 0.000 IP3 C3 C . 0.000 IP3 C4 C . 0.000 IP3 C5 C . 0.000 IP3 O1 O . 0.000 IP3 H11 H . 0.000 IP3 H12 H . 0.000 IP3 H21 H . 0.000 IP3 H22 H . 0.000 IP3 H3 H . 0.000 IP3 H41 H . 0.000 IP3 H42 H . 0.000 IP3 H43 H . 0.000 IP3 H51 H . 0.000 IP3 H52 H . 0.000 IP3 H53 H . 0.000 IP3 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 IP3 C1 C2 single IP3 C1 O1 single IP3 C1 H11 single IP3 C1 H12 single IP3 C2 C3 single IP3 C2 H21 single IP3 C2 H22 single IP3 C3 C4 single IP3 C3 C5 single IP3 C3 H3 single IP3 C4 H41 single IP3 C4 H42 single IP3 C4 H43 single IP3 C5 H51 single IP3 C5 H52 single IP3 C5 H53 single IP3 O1 HO1 single # data_comp_IP4 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge IP4 N1 N . 0.000 IP4 C2 C . 0.000 IP4 O2 O . 0.000 IP4 C3 C . 0.000 IP4 C4 C . 0.000 IP4 C5 C . 0.000 IP4 CM1 C . 0.000 IP4 CM2 C . 0.000 IP4 CM3 C . 0.000 IP4 H31 H . 0.000 IP4 H32 H . 0.000 IP4 H41 H . 0.000 IP4 H42 H . 0.000 IP4 HM11 H . 0.000 IP4 HM12 H . 0.000 IP4 HM13 H . 0.000 IP4 HM21 H . 0.000 IP4 HM22 H . 0.000 IP4 HM23 H . 0.000 IP4 HM31 H . 0.000 IP4 HM32 H . 0.000 IP4 HM33 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type IP4 N1 C2 single IP4 N1 C5 single IP4 N1 CM1 single IP4 C2 C3 single IP4 C2 O2 double IP4 C3 C4 single IP4 C3 H31 single IP4 C3 H32 single IP4 C4 C5 single IP4 C4 H41 single IP4 C4 H42 single IP4 C5 CM2 single IP4 C5 CM3 single IP4 CM1 HM11 single IP4 CM1 HM12 single IP4 CM1 HM13 single IP4 CM2 HM21 single IP4 CM2 HM22 single IP4 CM2 HM23 single IP4 CM3 HM31 single IP4 CM3 HM32 single IP4 CM3 HM33 single # data_comp_IPD # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge IPD C1 C . 0.000 IPD C2 C . 0.000 IPD C3 C . 0.000 IPD C4 C . 0.000 IPD C5 C . 0.000 IPD C6 C . 0.000 IPD P1 P . 0.000 IPD O1 O . 0.000 IPD O2 O . 0.000 IPD O3 O . 0.000 IPD O4 O . 0.000 IPD O5 O . 0.000 IPD O6 O . 0.000 IPD O7 O . 0.000 IPD O8 O . -1.000 IPD O9 O . -1.000 IPD H1 H . 0.000 IPD H2 H . 0.000 IPD H3 H . 0.000 IPD H4 H . 0.000 IPD H5 H . 0.000 IPD H6 H . 0.000 IPD HO2 H . 0.000 IPD HO3 H . 0.000 IPD HO4 H . 0.000 IPD HO5 H . 0.000 IPD 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 IPD C1 C2 single IPD C1 C6 single IPD C1 O1 single IPD C1 H1 single IPD C2 C3 single IPD C2 O2 single IPD C2 H2 single IPD C3 C4 single IPD C3 O3 single IPD C3 H3 single IPD C4 C5 single IPD C4 O4 single IPD C4 H4 single IPD C5 C6 single IPD C5 O5 single IPD C5 H5 single IPD C6 O6 single IPD C6 H6 single IPD P1 O1 single IPD P1 O7 double IPD P1 O8 single IPD P1 O9 single IPD O2 HO2 single IPD O3 HO3 single IPD O4 HO4 single IPD O5 HO5 single IPD O6 HO6 single # data_comp_IPL # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge IPL N1 N . 0.000 IPL N2 N . 1.000 IPL C1 C . 0.000 IPL N3 N . 0.000 IPL C2 C . 0.000 IPL C3 C . 0.000 IPL O1 O . 0.000 IPL N4 N . 0.000 IPL C4 C . 0.000 IPL N5 N . 0.000 IPL C6 C . 0.000 IPL C7 C . 0.000 IPL C8 C . 0.000 IPL N11 N . 0.000 IPL C9 C . 0.000 IPL O2 O . 0.000 IPL N6 N . 0.000 IPL C10 C . 0.000 IPL C11 C . 0.000 IPL C12 C . 0.000 IPL C13 C . 0.000 IPL N7 N . 0.000 IPL C14 C . 0.000 IPL C15 C . 0.000 IPL O3 O . 0.000 IPL N8 N . 0.000 IPL C16 C . 0.000 IPL C17 C . 0.000 IPL C18 C . 0.000 IPL N9 N . 0.000 IPL N10 N . 1.000 IPL HN11 H . 0.000 IPL HN12 H . 0.000 IPL HN21 H . 0.000 IPL HN22 H . 0.000 IPL HN3 H . 0.000 IPL H21 H . 0.000 IPL H22 H . 0.000 IPL HN4 H . 0.000 IPL H7 H . 0.000 IPL H81 H . 0.000 IPL H82 H . 0.000 IPL H83 H . 0.000 IPL HN6 H . 0.000 IPL H11 H . 0.000 IPL H13 H . 0.000 IPL H141 H . 0.000 IPL H142 H . 0.000 IPL H143 H . 0.000 IPL HN8 H . 0.000 IPL H161 H . 0.000 IPL H162 H . 0.000 IPL H171 H . 0.000 IPL H172 H . 0.000 IPL HN91 H . 0.000 IPL HN92 H . 0.000 IPL HN01 H . 0.000 IPL HN02 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type IPL N1 C1 single IPL N1 HN11 single IPL N1 HN12 single IPL N2 C1 double IPL N2 HN21 single IPL N2 HN22 single IPL C1 N3 single IPL N3 C2 single IPL N3 HN3 single IPL C2 C3 single IPL C2 H21 single IPL C2 H22 single IPL C3 N4 single IPL C3 O1 double IPL N4 C4 single IPL N4 HN4 single IPL C4 C7 double IPL C4 N11 single IPL N5 C6 single IPL N5 C7 single IPL N5 C8 single IPL C6 N11 double IPL C6 C9 single IPL C7 H7 single IPL C8 H81 single IPL C8 H82 single IPL C8 H83 single IPL C9 N6 single IPL C9 O2 double IPL N6 C10 single IPL N6 HN6 single IPL C10 C11 single IPL C10 C13 double IPL C11 C12 double IPL C11 H11 single IPL C12 C15 single IPL C12 N7 single IPL C13 N7 single IPL C13 H13 single IPL N7 C14 single IPL C14 H141 single IPL C14 H142 single IPL C14 H143 single IPL C15 N8 single IPL C15 O3 double IPL N8 C16 single IPL N8 HN8 single IPL C16 C17 single IPL C16 H161 single IPL C16 H162 single IPL C17 C18 single IPL C17 H171 single IPL C17 H172 single IPL C18 N9 single IPL C18 N10 double IPL N9 HN91 single IPL N9 HN92 single IPL N10 HN01 single IPL N10 HN02 single # data_comp_IPM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge IPM C1 C . 0.000 IPM C2 C . 0.000 IPM C3 C . 0.000 IPM C4 C . 0.000 IPM C5 C . 0.000 IPM C6 C . 0.000 IPM C7 C . 0.000 IPM O1 O . 0.000 IPM O2 O . 0.000 IPM O3 O . 0.000 IPM O4 O . 0.000 IPM O5 O . 0.000 IPM H2 H . 0.000 IPM H3 H . 0.000 IPM H5 H . 0.000 IPM H61 H . 0.000 IPM H62 H . 0.000 IPM H63 H . 0.000 IPM H71 H . 0.000 IPM H72 H . 0.000 IPM H73 H . 0.000 IPM HO1 H . 0.000 IPM HO2 H . 0.000 IPM 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 IPM C1 C2 single IPM C1 O2 single IPM C1 O3 double IPM C2 C3 single IPM C2 O1 single IPM C2 H2 single IPM C3 C4 single IPM C3 C5 single IPM C3 H3 single IPM C4 O4 double IPM C4 O5 single IPM C5 C6 single IPM C5 C7 single IPM C5 H5 single IPM C6 H61 single IPM C6 H62 single IPM C6 H63 single IPM C7 H71 single IPM C7 H72 single IPM C7 H73 single IPM O1 HO1 single IPM O2 HO2 single IPM O5 HO5 single # data_comp_IPN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge IPN 'C8'' C . 0.000 IPN 'C7'' C . 0.000 IPN 'O7'' O . 0.000 IPN 'C5'' C . 0.000 IPN 'C'' C . 0.000 IPN 'O1'' O . 0.000 IPN 'O2'' O . 0.000 IPN 'N4'' N . 0.000 IPN 'C3'' C . 0.000 IPN 'C2'' C . 0.000 IPN 'N1'' N . 1.000 IPN N1 N . 0.000 IPN C6 C . 0.000 IPN C2 C . 0.000 IPN O2 O . 0.000 IPN N3 N . 0.000 IPN C4 C . 0.000 IPN O4 O . 0.000 IPN C5 C . 0.000 IPN I5 I . 0.000 IPN 'H1'1' H . 0.000 IPN 'H1'2' H . 0.000 IPN 'H1'3' H . 0.000 IPN 'H2'1' H . 0.000 IPN 'H2'2' H . 0.000 IPN 'HO2'' H . 0.000 IPN 'H3'1' H . 0.000 IPN 'H3'2' H . 0.000 IPN 'H5'1' H . 0.000 IPN 'H5'2' H . 0.000 IPN 'H8'1' H . 0.000 IPN 'H8'2' H . 0.000 IPN H6 H . 0.000 IPN 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 IPN 'C8'' 'C7'' single IPN 'C8'' N1 single IPN 'C8'' 'H8'1' single IPN 'C8'' 'H8'2' single IPN 'C7'' 'N4'' single IPN 'C7'' 'O7'' double IPN 'C5'' 'N4'' single IPN 'C5'' 'C'' single IPN 'C5'' 'H5'1' single IPN 'C5'' 'H5'2' single IPN 'C'' 'O1'' double IPN 'C'' 'O2'' single IPN 'O2'' 'HO2'' single IPN 'N4'' 'C3'' single IPN 'C3'' 'C2'' single IPN 'C3'' 'H3'1' single IPN 'C3'' 'H3'2' single IPN 'C2'' 'N1'' single IPN 'C2'' 'H2'1' single IPN 'C2'' 'H2'2' single IPN 'N1'' 'H1'1' single IPN 'N1'' 'H1'2' single IPN 'N1'' 'H1'3' single IPN N1 C2 single IPN N1 C6 single IPN C6 C5 double IPN C6 H6 single IPN C2 N3 single IPN C2 O2 double IPN N3 C4 single IPN N3 HN3 single IPN C4 C5 single IPN C4 O4 double IPN C5 I5 single # data_comp_IPO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge IPO C1 C . 0.000 IPO C2 C . 0.000 IPO C3 C . 0.000 IPO C4 C . 0.000 IPO I4 I . 0.000 IPO C5 C . 0.000 IPO C6 C . 0.000 IPO 'C1'' C . 0.000 IPO 'C2'' C . 0.000 IPO 'N2'' N . 0.000 IPO 'C3'' C . 0.000 IPO 'O3'' O . 0.000 IPO 'N4'' N . 0.000 IPO 'O4'' O . 0.000 IPO H2 H . 0.000 IPO H3 H . 0.000 IPO H5 H . 0.000 IPO H6 H . 0.000 IPO 'H1'1' H . 0.000 IPO 'H1'2' H . 0.000 IPO 'H2'' H . 0.000 IPO HN21 H . 0.000 IPO HN22 H . 0.000 IPO HN4 H . 0.000 IPO 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 IPO C1 C2 double IPO C1 C6 single IPO C1 'C1'' single IPO C2 C3 single IPO C2 H2 single IPO C3 C4 double IPO C3 H3 single IPO C4 C5 single IPO C4 I4 single IPO C5 C6 double IPO C5 H5 single IPO C6 H6 single IPO 'C1'' 'C2'' single IPO 'C1'' 'H1'1' single IPO 'C1'' 'H1'2' single IPO 'C2'' 'C3'' single IPO 'C2'' 'N2'' single IPO 'C2'' 'H2'' single IPO 'N2'' HN21 single IPO 'N2'' HN22 single IPO 'C3'' 'N4'' single IPO 'C3'' 'O3'' double IPO 'N4'' 'O4'' single IPO 'N4'' HN4 single IPO 'O4'' HO4 single # data_comp_IPP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge IPP P P . 0.000 IPP O1P O . 0.000 IPP O2P O . 0.000 IPP C C . 0.000 IPP N N . 0.000 IPP C1 C . 0.000 IPP O1 O . 0.000 IPP C2 C . 0.000 IPP 'C1'' C . 0.000 IPP 'C2'' C . 0.000 IPP 'C3'' C . 0.000 IPP 'C4'' C . 0.000 IPP I I . 0.000 IPP 'C5'' C . 0.000 IPP 'C6'' C . 0.000 IPP H H . 0.000 IPP HOP1 H . 0.000 IPP H1 H . 0.000 IPP H2 H . 0.000 IPP HN H . 0.000 IPP H21 H . 0.000 IPP H22 H . 0.000 IPP 'H2'' H . 0.000 IPP 'H3'' H . 0.000 IPP 'H5'' H . 0.000 IPP '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 IPP P C single IPP P O1P single IPP P O2P double IPP P H single IPP O1P HOP1 single IPP C N single IPP C H1 single IPP C H2 single IPP N C1 single IPP N HN single IPP C1 C2 single IPP C1 O1 double IPP C2 'C1'' single IPP C2 H21 single IPP C2 H22 single IPP 'C1'' 'C2'' double IPP 'C1'' 'C6'' single IPP 'C2'' 'C3'' single IPP 'C2'' 'H2'' single IPP 'C3'' 'C4'' double IPP 'C3'' 'H3'' single IPP 'C4'' 'C5'' single IPP 'C4'' I single IPP 'C5'' 'C6'' double IPP 'C5'' 'H5'' single IPP 'C6'' 'H6'' single # data_comp_IPT # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge IPT C1 C . 0.000 IPT C2 C . 0.000 IPT O2 O . 0.000 IPT C3 C . 0.000 IPT O3 O . 0.000 IPT C4 C . 0.000 IPT O4 O . 0.000 IPT C5 C . 0.000 IPT O5 O . 0.000 IPT C6 C . 0.000 IPT O6 O . 0.000 IPT S1 S . 0.000 IPT 'C1'' C . 0.000 IPT 'C2'' C . 0.000 IPT 'C3'' C . 0.000 IPT H1 H . 0.000 IPT H2 H . 0.000 IPT HO2 H . 0.000 IPT H3 H . 0.000 IPT HO3 H . 0.000 IPT H4 H . 0.000 IPT HO4 H . 0.000 IPT H5 H . 0.000 IPT H61 H . 0.000 IPT H62 H . 0.000 IPT HO6 H . 0.000 IPT 'H1'' H . 0.000 IPT 'H2'1' H . 0.000 IPT 'H2'2' H . 0.000 IPT 'H2'3' H . 0.000 IPT 'H3'1' H . 0.000 IPT 'H3'2' H . 0.000 IPT 'H3'3' 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 IPT C1 C2 single IPT C1 O5 single IPT C1 S1 single IPT C1 H1 single IPT C2 C3 single IPT C2 O2 single IPT C2 H2 single IPT O2 HO2 single IPT C3 C4 single IPT C3 O3 single IPT C3 H3 single IPT O3 HO3 single IPT C4 C5 single IPT C4 O4 single IPT C4 H4 single IPT O4 HO4 single IPT C5 C6 single IPT C5 O5 single IPT C5 H5 single IPT C6 O6 single IPT C6 H61 single IPT C6 H62 single IPT O6 HO6 single IPT S1 'C1'' single IPT 'C1'' 'C2'' single IPT 'C1'' 'C3'' single IPT 'C1'' 'H1'' single IPT 'C2'' 'H2'1' single IPT 'C2'' 'H2'2' single IPT 'C2'' 'H2'3' single IPT 'C3'' 'H3'1' single IPT 'C3'' 'H3'2' single IPT 'C3'' 'H3'3' single # data_comp_IPY # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge IPY C C . 0.000 IPY C1 C . 0.000 IPY C2 C . 0.000 IPY C3 C . 0.000 IPY C4 C . 0.000 IPY C5 C . 0.000 IPY C6 C . 0.000 IPY C8 C . 0.000 IPY C9 C . 0.000 IPY C10 C . 0.000 IPY C11 C . 0.000 IPY C12 C . 0.000 IPY C13 C . 0.000 IPY C14 C . 0.000 IPY C15 C . 0.000 IPY C16 C . 0.000 IPY C18 C . 0.000 IPY C19 C . 0.000 IPY C20 C . 0.000 IPY C21 C . 0.000 IPY C22 C . 0.000 IPY C23 C . 0.000 IPY C24 C . 0.000 IPY C25 C . 0.000 IPY C26 C . 0.000 IPY C27 C . 0.000 IPY C28 C . 0.000 IPY C29 C . 0.000 IPY C30 C . 0.000 IPY C31 C . 0.000 IPY C32 C . 0.000 IPY O1 O . 0.000 IPY O2 O . 0.000 IPY O3 O . 0.000 IPY O4 O . 0.000 IPY O5 O . 0.000 IPY N N . 0.000 IPY N1 N . 0.000 IPY N3 N . 0.000 IPY N4 N . 0.000 IPY N5 N . 0.000 IPY N6 N . 0.000 IPY N7 N . 1.000 IPY N8 N . 0.000 IPY N9 N . 0.000 IPY N10 N . 0.000 IPY N11 N . 0.000 IPY H1 H . 0.000 IPY H2 H . 0.000 IPY H31 H . 0.000 IPY H32 H . 0.000 IPY H33 H . 0.000 IPY H8 H . 0.000 IPY H91 H . 0.000 IPY H92 H . 0.000 IPY H93 H . 0.000 IPY H13 H . 0.000 IPY H14 H . 0.000 IPY H151 H . 0.000 IPY H152 H . 0.000 IPY H153 H . 0.000 IPY H181 H . 0.000 IPY H182 H . 0.000 IPY H191 H . 0.000 IPY H192 H . 0.000 IPY H201 H . 0.000 IPY H202 H . 0.000 IPY H211 H . 0.000 IPY H212 H . 0.000 IPY H213 H . 0.000 IPY H221 H . 0.000 IPY H222 H . 0.000 IPY H223 H . 0.000 IPY H26 H . 0.000 IPY H27 H . 0.000 IPY H281 H . 0.000 IPY H282 H . 0.000 IPY H283 H . 0.000 IPY H291 H . 0.000 IPY H292 H . 0.000 IPY H301 H . 0.000 IPY H302 H . 0.000 IPY H_32 H . 0.000 IPY HN1 H . 0.000 IPY HN4 H . 0.000 IPY HN6 H . 0.000 IPY HN7 H . 0.000 IPY HN8 H . 0.000 IPY H11 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type IPY C N8 single IPY C C2 double IPY C C32 single IPY C1 C10 double IPY C1 C6 single IPY C1 H1 single IPY C2 N single IPY C2 H2 single IPY C3 N single IPY C3 H31 single IPY C3 H32 single IPY C3 H33 single IPY C4 N single IPY C4 C32 double IPY C4 C5 single IPY C5 O1 double IPY C5 N1 single IPY C6 N1 single IPY C6 C8 double IPY C8 N3 single IPY C8 H8 single IPY C9 N3 single IPY C9 H91 single IPY C9 H92 single IPY C9 H93 single IPY C10 N3 single IPY C10 C11 single IPY C11 O2 double IPY C11 N4 single IPY C12 N4 single IPY C12 C13 single IPY C12 C14 double IPY C13 C16 double IPY C13 H13 single IPY C14 N5 single IPY C14 H14 single IPY C15 N5 single IPY C15 H151 single IPY C15 H152 single IPY C15 H153 single IPY C16 N5 single IPY C16 C23 single IPY C18 N6 single IPY C18 C19 single IPY C18 H181 single IPY C18 H182 single IPY C19 C20 single IPY C19 H191 single IPY C19 H192 single IPY C20 N7 single IPY C20 H201 single IPY C20 H202 single IPY C21 N7 single IPY C21 H211 single IPY C21 H212 single IPY C21 H213 single IPY C22 N7 single IPY C22 H221 single IPY C22 H222 single IPY C22 H223 single IPY C23 O3 double IPY C23 N11 single IPY C24 O4 double IPY C24 C25 single IPY C24 N8 single IPY C25 N9 single IPY C25 N10 double IPY C26 N10 single IPY C26 C27 double IPY C26 H26 single IPY C27 N9 single IPY C27 H27 single IPY C28 N9 single IPY C28 H281 single IPY C28 H282 single IPY C28 H283 single IPY C29 N11 single IPY C29 C30 single IPY C29 H291 single IPY C29 H292 single IPY C30 C31 single IPY C30 H301 single IPY C30 H302 single IPY C31 O5 double IPY C31 N6 single IPY C32 H_32 single IPY N1 HN1 single IPY N4 HN4 single IPY N6 HN6 single IPY N7 HN7 single IPY N8 HN8 single IPY N11 H11 single # data_comp_IQB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge IQB C1 C . 0.000 IQB C2 C . 0.000 IQB C3 C . 0.000 IQB C4 C . 0.000 IQB C5 C . 0.000 IQB C6 C . 0.000 IQB N7 N . 0.000 IQB C8 C . 0.000 IQB C9 C . 0.000 IQB C10 C . 0.000 IQB S S . 0.000 IQB O1 O . 0.000 IQB O2 O . 0.000 IQB 'N1'' N . 0.000 IQB 'C2'' C . 0.000 IQB 'C3'' C . 0.000 IQB 'N4'' N . 0.000 IQB 'C5'' C . 0.000 IQB 'C6'' C . 0.000 IQB 'C7'' C . 0.000 IQB C1* C . 0.000 IQB C2* C . 0.000 IQB C3* C . 0.000 IQB C4* C . 0.000 IQB BR4* BR . 0.000 IQB C5* C . 0.000 IQB C6* C . 0.000 IQB H2 H . 0.000 IQB H3 H . 0.000 IQB H4 H . 0.000 IQB H6 H . 0.000 IQB H8 H . 0.000 IQB H9 H . 0.000 IQB HN1 H . 0.000 IQB 'H2'1' H . 0.000 IQB 'H2'2' H . 0.000 IQB 'H3'1' H . 0.000 IQB 'H3'2' H . 0.000 IQB HN4 H . 0.000 IQB 'H5'1' H . 0.000 IQB 'H5'2' H . 0.000 IQB 'H6'' H . 0.000 IQB 'H7'' H . 0.000 IQB H2* H . 0.000 IQB H3* H . 0.000 IQB H5* H . 0.000 IQB 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 IQB C1 C2 double IQB C1 C10 single IQB C1 S single IQB C2 C3 single IQB C2 H2 single IQB C3 C4 double IQB C3 H3 single IQB C4 C5 single IQB C4 H4 single IQB C5 C6 single IQB C5 C10 double IQB C6 N7 double IQB C6 H6 single IQB N7 C8 single IQB C8 C9 double IQB C8 H8 single IQB C9 C10 single IQB C9 H9 single IQB S 'N1'' single IQB S O1 double IQB S O2 double IQB 'N1'' 'C2'' single IQB 'N1'' HN1 single IQB 'C2'' 'C3'' single IQB 'C2'' 'H2'1' single IQB 'C2'' 'H2'2' single IQB 'C3'' 'N4'' single IQB 'C3'' 'H3'1' single IQB 'C3'' 'H3'2' single IQB 'N4'' 'C5'' single IQB 'N4'' HN4 single IQB 'C5'' 'C6'' single IQB 'C5'' 'H5'1' single IQB 'C5'' 'H5'2' single IQB 'C6'' 'C7'' double IQB 'C6'' 'H6'' single IQB 'C7'' C1* single IQB 'C7'' 'H7'' single IQB C1* C2* double IQB C1* C6* single IQB C2* C3* single IQB C2* H2* single IQB C3* C4* double IQB C3* H3* single IQB C4* C5* single IQB C4* BR4* single IQB C5* C6* double IQB C5* H5* single IQB C6* H6* single # data_comp_IQP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge IQP C1 C . 0.000 IQP C2 C . 0.000 IQP C3 C . 0.000 IQP C4 C . 0.000 IQP C5 C . 0.000 IQP C6 C . 0.000 IQP N7 N . 0.000 IQP C8 C . 0.000 IQP C9 C . 0.000 IQP C10 C . 0.000 IQP S S . 0.000 IQP O1 O . 0.000 IQP O2 O . 0.000 IQP 'N1'' N . 0.000 IQP 'C2'' C . 0.000 IQP CM2 C . 0.000 IQP 'C3'' C . 0.000 IQP 'N4'' N . 0.000 IQP 'C5'' C . 0.000 IQP 'C6'' C . 0.000 IQP H2 H . 0.000 IQP H3 H . 0.000 IQP H4 H . 0.000 IQP H6 H . 0.000 IQP H8 H . 0.000 IQP H9 H . 0.000 IQP 'H2'' H . 0.000 IQP HM21 H . 0.000 IQP HM22 H . 0.000 IQP HM23 H . 0.000 IQP 'H3'1' H . 0.000 IQP 'H3'2' H . 0.000 IQP HN4 H . 0.000 IQP 'H5'1' H . 0.000 IQP 'H5'2' H . 0.000 IQP 'H6'1' H . 0.000 IQP 'H6'2' 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 IQP C1 C2 double IQP C1 C10 single IQP C1 S single IQP C2 C3 single IQP C2 H2 single IQP C3 C4 double IQP C3 H3 single IQP C4 C5 single IQP C4 H4 single IQP C5 C6 single IQP C5 C10 double IQP C6 N7 double IQP C6 H6 single IQP N7 C8 single IQP C8 C9 double IQP C8 H8 single IQP C9 C10 single IQP C9 H9 single IQP S 'N1'' single IQP S O1 double IQP S O2 double IQP 'N1'' 'C2'' single IQP 'N1'' 'C6'' single IQP 'C2'' 'C3'' single IQP 'C2'' CM2 single IQP 'C2'' 'H2'' single IQP CM2 HM21 single IQP CM2 HM22 single IQP CM2 HM23 single IQP 'C3'' 'N4'' single IQP 'C3'' 'H3'1' single IQP 'C3'' 'H3'2' single IQP 'N4'' 'C5'' single IQP 'N4'' HN4 single IQP 'C5'' 'C6'' single IQP 'C5'' 'H5'1' single IQP 'C5'' 'H5'2' single IQP 'C6'' 'H6'1' single IQP 'C6'' 'H6'2' single # data_comp_IQS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge IQS C1 C . 0.000 IQS C2 C . 0.000 IQS C3 C . 0.000 IQS C4 C . 0.000 IQS C5 C . 0.000 IQS C6 C . 0.000 IQS N7 N . 0.000 IQS C8 C . 0.000 IQS C9 C . 0.000 IQS C10 C . 0.000 IQS S S . 0.000 IQS O1 O . 0.000 IQS O2 O . 0.000 IQS 'N1'' N . 0.000 IQS 'C2'' C . 0.000 IQS 'C3'' C . 0.000 IQS 'N4'' N . 0.000 IQS 'C5'' C . 0.000 IQS H2 H . 0.000 IQS H3 H . 0.000 IQS H4 H . 0.000 IQS H6 H . 0.000 IQS H8 H . 0.000 IQS H9 H . 0.000 IQS HN1 H . 0.000 IQS 'H2'1' H . 0.000 IQS 'H2'2' H . 0.000 IQS 'H3'1' H . 0.000 IQS 'H3'2' H . 0.000 IQS HN4 H . 0.000 IQS 'H5'1' H . 0.000 IQS 'H5'2' H . 0.000 IQS 'H5'3' 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 IQS C1 C2 double IQS C1 C10 single IQS C1 S single IQS C2 C3 single IQS C2 H2 single IQS C3 C4 double IQS C3 H3 single IQS C4 C5 single IQS C4 H4 single IQS C5 C6 single IQS C5 C10 double IQS C6 N7 double IQS C6 H6 single IQS N7 C8 single IQS C8 C9 double IQS C8 H8 single IQS C9 C10 single IQS C9 H9 single IQS S 'N1'' single IQS S O1 double IQS S O2 double IQS 'N1'' 'C2'' single IQS 'N1'' HN1 single IQS 'C2'' 'C3'' single IQS 'C2'' 'H2'1' single IQS 'C2'' 'H2'2' single IQS 'C3'' 'N4'' single IQS 'C3'' 'H3'1' single IQS 'C3'' 'H3'2' single IQS 'N4'' 'C5'' single IQS 'N4'' HN4 single IQS 'C5'' 'H5'1' single IQS 'C5'' 'H5'2' single IQS 'C5'' 'H5'3' single # data_comp_IRP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge IRP P P . 0.000 IRP O1P O . 0.000 IRP O2P O . 0.000 IRP O3P O . 0.000 IRP O5* O . 0.000 IRP C5* C . 0.000 IRP C4* C . 0.000 IRP N4* N . 0.000 IRP C3* C . 0.000 IRP O3* O . 0.000 IRP C2* C . 0.000 IRP O2* O . 0.000 IRP C1* C . 0.000 IRP C9 C . 0.000 IRP C8 C . 0.000 IRP N7 N . 0.000 IRP C4 C . 0.000 IRP O6 O . 0.000 IRP C6 C . 0.000 IRP N1 N . 0.000 IRP C2 C . 0.000 IRP N3 N . 0.000 IRP C5 C . 0.000 IRP HO1 H . 0.000 IRP HO2 H . 0.000 IRP H5*1 H . 0.000 IRP H5*2 H . 0.000 IRP H4* H . 0.000 IRP HN*4 H . 0.000 IRP H3* H . 0.000 IRP HO*3 H . 0.000 IRP H2* H . 0.000 IRP HO*2 H . 0.000 IRP H1* H . 0.000 IRP H8 H . 0.000 IRP H7 H . 0.000 IRP H1 H . 0.000 IRP 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 IRP P O1P single IRP P O2P single IRP P O3P double IRP P O5* single IRP O1P HO1 single IRP O2P HO2 single IRP O5* C5* single IRP C5* C4* single IRP C5* H5*1 single IRP C5* H5*2 single IRP C4* N4* single IRP C4* C3* single IRP C4* H4* single IRP N4* C1* single IRP N4* HN*4 single IRP C3* O3* single IRP C3* C2* single IRP C3* H3* single IRP O3* HO*3 single IRP C2* O2* single IRP C2* C1* single IRP C2* H2* single IRP O2* HO*2 single IRP C1* C9 single IRP C1* H1* single IRP C9 C4 single IRP C9 C8 double IRP C8 N7 single IRP C8 H8 single IRP N7 C5 single IRP N7 H7 single IRP C4 C5 double IRP C4 N3 single IRP O6 C6 double IRP C6 C5 single IRP C6 N1 single IRP N1 C2 single IRP N1 H1 single IRP C2 N3 double IRP C2 H2 single # data_comp_ISA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ISA I I . 0.000 ISA CZ C . 0.000 ISA CE1 C . 0.000 ISA CD1 C . 0.000 ISA CE2 C . 0.000 ISA CD2 C . 0.000 ISA CG C . 0.000 ISA C4 C . 0.000 ISA C3 C . 0.000 ISA S3 S . 0.000 ISA C2 C . 0.000 ISA O3 O . 0.000 ISA O2 O . 0.000 ISA HE1 H . 0.000 ISA HD1 H . 0.000 ISA HE2 H . 0.000 ISA HD2 H . 0.000 ISA H41 H . 0.000 ISA H42 H . 0.000 ISA H3 H . 0.000 ISA HS3 H . 0.000 ISA 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 ISA I CZ single ISA CZ CE1 double ISA CZ CE2 single ISA CE1 CD1 single ISA CE1 HE1 single ISA CD1 CG double ISA CD1 HD1 single ISA CE2 CD2 double ISA CE2 HE2 single ISA CD2 CG single ISA CD2 HD2 single ISA CG C4 single ISA C4 C3 single ISA C4 H41 single ISA C4 H42 single ISA C3 S3 single ISA C3 C2 single ISA C3 H3 single ISA S3 HS3 single ISA C2 O3 double ISA C2 O2 single ISA O2 HO2 single # data_comp_ISF # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ISF S1 S . 0.000 ISF C2 C . 0.000 ISF C3 C . 0.000 ISF C4 C . 0.000 ISF C5 C . 0.000 ISF I1 I . 0.000 ISF C6 C . 0.000 ISF O7 O . 0.000 ISF C8 C . 0.000 ISF C9 C . 0.000 ISF C10 C . 0.000 ISF C11 C . 0.000 ISF C12 C . 0.000 ISF C13 C . 0.000 ISF C14 C . 0.000 ISF C15 C . 0.000 ISF C16 C . 0.000 ISF O17 O . 0.000 ISF O18 O . 0.000 ISF H3 H . 0.000 ISF H4 H . 0.000 ISF H9 H . 0.000 ISF H10 H . 0.000 ISF H12 H . 0.000 ISF H13 H . 0.000 ISF H14 H . 0.000 ISF H151 H . 0.000 ISF H152 H . 0.000 ISF H153 H . 0.000 ISF 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 ISF S1 C2 single ISF S1 C5 single ISF C2 C3 double ISF C2 C6 single ISF C3 C4 single ISF C3 H3 single ISF C4 C5 double ISF C4 H4 single ISF C5 I1 single ISF C6 C8 single ISF C6 O7 double ISF C8 C9 double ISF C8 C13 single ISF C9 C10 single ISF C9 H9 single ISF C10 C11 double ISF C10 H10 single ISF C11 C12 single ISF C11 C14 single ISF C12 C13 double ISF C12 H12 single ISF C13 H13 single ISF C14 C15 single ISF C14 C16 single ISF C14 H14 single ISF C15 H151 single ISF C15 H152 single ISF C15 H153 single ISF C16 O17 double ISF C16 O18 single ISF O18 HO8 single # data_comp_ISO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ISO C1 C . 0.000 ISO N1 N . 0.000 ISO C2 C . 0.000 ISO C3 C . 0.000 ISO C4 C . 0.000 ISO C5 C . 0.000 ISO C6 C . 0.000 ISO 'C1'' C . 0.000 ISO 'C2'' C . 0.000 ISO 'C3'' C . 0.000 ISO HN11 H . 0.000 ISO HN12 H . 0.000 ISO H2 H . 0.000 ISO H3 H . 0.000 ISO H5 H . 0.000 ISO H6 H . 0.000 ISO 'H1'' H . 0.000 ISO 'H2'1' H . 0.000 ISO 'H2'2' H . 0.000 ISO 'H2'3' H . 0.000 ISO 'H3'1' H . 0.000 ISO 'H3'2' H . 0.000 ISO 'H3'3' 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 ISO C1 N1 single ISO C1 C2 double ISO C1 C6 single ISO N1 HN11 single ISO N1 HN12 single ISO C2 C3 single ISO C2 H2 single ISO C3 C4 double ISO C3 H3 single ISO C4 C5 single ISO C4 'C1'' single ISO C5 C6 double ISO C5 H5 single ISO C6 H6 single ISO 'C1'' 'C2'' single ISO 'C1'' 'C3'' single ISO 'C1'' 'H1'' single ISO 'C2'' 'H2'1' single ISO 'C2'' 'H2'2' single ISO 'C2'' 'H2'3' single ISO 'C3'' 'H3'1' single ISO 'C3'' 'H3'2' single ISO 'C3'' 'H3'3' single # data_comp_ISP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ISP C1 C . 0.000 ISP C2 C . 0.000 ISP C3 C . 0.000 ISP P P . 0.000 ISP O1P O . 0.000 ISP O2P O . 0.000 ISP O3P O . 0.000 ISP O4P O . 0.000 ISP H11 H . 0.000 ISP H12 H . 0.000 ISP H13 H . 0.000 ISP H2 H . 0.000 ISP H31 H . 0.000 ISP H32 H . 0.000 ISP H33 H . 0.000 ISP HOP2 H . 0.000 ISP 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 ISP C1 C2 single ISP C1 H11 single ISP C1 H12 single ISP C1 H13 single ISP C2 C3 single ISP C2 O1P single ISP C2 H2 single ISP C3 H31 single ISP C3 H32 single ISP C3 H33 single ISP P O1P single ISP P O2P single ISP P O3P single ISP P O4P double ISP O2P HOP2 single ISP O3P HOP3 single # data_comp_ISQ # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ISQ C1 C . 0.000 ISQ N2 N . 0.000 ISQ C3 C . 0.000 ISQ C4 C . 0.000 ISQ C4A C . 0.000 ISQ C5 C . 0.000 ISQ C6 C . 0.000 ISQ C7 C . 0.000 ISQ C8 C . 0.000 ISQ C8A C . 0.000 ISQ H1 H . 0.000 ISQ H3 H . 0.000 ISQ H4 H . 0.000 ISQ H5 H . 0.000 ISQ H6 H . 0.000 ISQ H7 H . 0.000 ISQ 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 ISQ C1 N2 double ISQ C1 C8A single ISQ C1 H1 single ISQ N2 C3 single ISQ C3 C4 double ISQ C3 H3 single ISQ C4 C4A single ISQ C4 H4 single ISQ C4A C5 double ISQ C4A C8A single ISQ C5 C6 single ISQ C5 H5 single ISQ C6 C7 double ISQ C6 H6 single ISQ C7 C8 single ISQ C7 H7 single ISQ C8 C8A double ISQ C8 H8 single # data_comp_ITM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ITM C1 C . 0.000 ITM O1 O . 0.000 ITM O2 O . 0.000 ITM C2 C . 0.000 ITM O7 O . 0.000 ITM C3 C . 0.000 ITM C4 C . 0.000 ITM C5 C . 0.000 ITM O3 O . 0.000 ITM O4 O . 0.000 ITM C6 C . 0.000 ITM O5 O . 0.000 ITM O6 O . 0.000 ITM MG MG . 0.000 ITM H2 H . 0.000 ITM H3 H . 0.000 ITM H41 H . 0.000 ITM H42 H . 0.000 ITM HO2 H . 0.000 ITM HO4 H . 0.000 ITM 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 ITM C1 O1 double ITM C1 O2 single ITM C1 C2 single ITM O2 HO2 single ITM C2 C3 single ITM C2 O7 single ITM C2 H2 single ITM O7 MG single ITM C3 C6 single ITM C3 C4 single ITM C3 H3 single ITM C4 C5 single ITM C4 H41 single ITM C4 H42 single ITM C5 O3 double ITM C5 O4 single ITM O4 HO4 single ITM C6 O5 double ITM C6 O6 single ITM O6 HO6 single # data_comp_ITR # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ITR N N . 0.000 ITR CA C . 0.000 ITR CB C . 0.000 ITR CG C . 0.000 ITR CD1 C . 0.000 ITR NE1 N . 0.000 ITR CE2 C . 0.000 ITR CZ2 C . 0.000 ITR CH2 C . 0.000 ITR CZ3 C . 0.000 ITR CE3 C . 0.000 ITR CD2 C . 0.000 ITR C C . 0.000 ITR O O . 0.000 ITR OXT O . 0.000 ITR HN H . 0.000 ITR HB1 H . 0.000 ITR HB2 H . 0.000 ITR HD1 H . 0.000 ITR HE1 H . 0.000 ITR HZ2 H . 0.000 ITR HH2 H . 0.000 ITR HZ3 H . 0.000 ITR HE3 H . 0.000 ITR 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 ITR N CA double ITR N HN single ITR CA CB single ITR CA C single ITR CB CG single ITR CB HB1 single ITR CB HB2 single ITR CG CD1 double ITR CG CD2 single ITR CD1 NE1 single ITR CD1 HD1 single ITR NE1 CE2 single ITR NE1 HE1 single ITR CE2 CZ2 double ITR CE2 CD2 single ITR CZ2 CH2 single ITR CZ2 HZ2 single ITR CH2 CZ3 double ITR CH2 HH2 single ITR CZ3 CE3 single ITR CZ3 HZ3 single ITR CE3 CD2 double ITR CE3 HE3 single ITR C O double ITR C OXT single ITR OXT HXT single # data_comp_ITS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ITS C1 C . 0.000 ITS O1 O . 0.000 ITS C2 C . 0.000 ITS O2 O . 0.000 ITS C3 C . 0.000 ITS O3 O . 0.000 ITS C4 C . 0.000 ITS O4 O . 0.000 ITS C5 C . 0.000 ITS O5 O . 0.000 ITS C6 C . 0.000 ITS O6 O . 0.000 ITS P1 P . 0.000 ITS OP1 O . 0.000 ITS OP2 O . 0.000 ITS OP3 O . 0.000 ITS P3 P . 0.000 ITS O10 O . 0.000 ITS O11 O . 0.000 ITS O12 O . 0.000 ITS P4 P . 0.000 ITS OP4 O . 0.000 ITS OP5 O . 0.000 ITS OP6 O . 0.000 ITS P5 P . 0.000 ITS OP7 O . 0.000 ITS OP8 O . 0.000 ITS OP9 O . 0.000 ITS H1 H . 0.000 ITS H2 H . 0.000 ITS HO H . 0.000 ITS H3 H . 0.000 ITS H4 H . 0.000 ITS H5 H . 0.000 ITS H6 H . 0.000 ITS HO6 H . 0.000 ITS HO2 H . 0.000 ITS HO3 H . 0.000 ITS HOB H . 0.000 ITS HOC H . 0.000 ITS HO4 H . 0.000 ITS HO5 H . 0.000 ITS HO7 H . 0.000 ITS 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 ITS C1 O1 single ITS C1 C2 single ITS C1 C6 single ITS C1 H1 single ITS O1 P1 single ITS C2 O2 single ITS C2 C3 single ITS C2 H2 single ITS O2 HO single ITS C3 O3 single ITS C3 C4 single ITS C3 H3 single ITS O3 P3 single ITS C4 O4 single ITS C4 C5 single ITS C4 H4 single ITS O4 P4 single ITS C5 O5 single ITS C5 C6 single ITS C5 H5 single ITS O5 P5 single ITS C6 O6 single ITS C6 H6 single ITS O6 HO6 single ITS P1 OP1 double ITS P1 OP2 single ITS P1 OP3 single ITS OP2 HO2 single ITS OP3 HO3 single ITS P3 O10 double ITS P3 O11 single ITS P3 O12 single ITS O11 HOB single ITS O12 HOC single ITS P4 OP4 single ITS P4 OP5 single ITS P4 OP6 double ITS OP4 HO4 single ITS OP5 HO5 single ITS P5 OP7 single ITS P5 OP8 single ITS P5 OP9 double ITS OP7 HO7 single ITS OP8 HO8 single # data_comp_ITU # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ITU C1 C . 0.000 ITU C2 C . 0.000 ITU S S . 0.000 ITU C3 C . 0.000 ITU N1 N . 0.000 ITU N2 N . 0.000 ITU H11 H . 0.000 ITU H12 H . 0.000 ITU H13 H . 0.000 ITU H21 H . 0.000 ITU H22 H . 0.000 ITU HN11 H . 0.000 ITU HN12 H . 0.000 ITU 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 ITU C1 C2 single ITU C1 H11 single ITU C1 H12 single ITU C1 H13 single ITU C2 S single ITU C2 H21 single ITU C2 H22 single ITU S C3 single ITU C3 N1 single ITU C3 N2 double ITU N1 HN11 single ITU N1 HN12 single ITU N2 HN2 single # data_comp_IU5 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge IU5 C1 C . 0.000 IU5 C10 C . 0.000 IU5 C11 C . 0.000 IU5 C12 C . 0.000 IU5 C13 C . 0.000 IU5 C14 C . 0.000 IU5 C15 C . 0.000 IU5 C16 C . 0.000 IU5 C17 C . 0.000 IU5 C18 C . 0.000 IU5 C19 C . 0.000 IU5 O1A O . 0.000 IU5 O1B O . 0.000 IU5 C2 C . 0.000 IU5 C20 C . 0.000 IU5 C21 C . 0.000 IU5 C22 C . 0.000 IU5 C23 C . 0.000 IU5 C24 C . 0.000 IU5 C3 C . 0.000 IU5 C4 C . 0.000 IU5 O4 O . 0.000 IU5 O4A O . 0.000 IU5 C5 C . 0.000 IU5 C6 C . 0.000 IU5 C7 C . 0.000 IU5 C8 C . 0.000 IU5 C9 C . 0.000 IU5 HOB1 H . 0.000 IU5 HC31 H . 0.000 IU5 HC41 H . 0.000 IU5 HC42 H . 0.000 IU5 HC21 H . 0.000 IU5 HC22 H . 0.000 IU5 HC51 H . 0.000 IU5 HC11 H . 0.000 IU5 HC12 H . 0.000 IU5 HC61 H . 0.000 IU5 HC62 H . 0.000 IU5 H191 H . 0.000 IU5 H192 H . 0.000 IU5 H193 H . 0.000 IU5 HC71 H . 0.000 IU5 HOA1 H . 0.000 IU5 HC91 H . 0.000 IU5 HC81 H . 0.000 IU5 H111 H . 0.000 IU5 H112 H . 0.000 IU5 H141 H . 0.000 IU5 H121 H . 0.000 IU5 H122 H . 0.000 IU5 H151 H . 0.000 IU5 H152 H . 0.000 IU5 H161 H . 0.000 IU5 H162 H . 0.000 IU5 H181 H . 0.000 IU5 H182 H . 0.000 IU5 H183 H . 0.000 IU5 H171 H . 0.000 IU5 H201 H . 0.000 IU5 H211 H . 0.000 IU5 H212 H . 0.000 IU5 H213 H . 0.000 IU5 H221 H . 0.000 IU5 H222 H . 0.000 IU5 H231 H . 0.000 IU5 H232 H . 0.000 IU5 HOA4 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type IU5 C1 C10 single IU5 C1 C2 single IU5 C1 HC11 single IU5 C1 HC12 single IU5 C10 C19 single IU5 C10 C5 single IU5 C10 C9 single IU5 C11 C12 single IU5 C11 C9 single IU5 C11 H111 single IU5 C11 H112 single IU5 C12 C13 single IU5 C12 H121 single IU5 C12 H122 single IU5 C13 C14 single IU5 C13 C17 single IU5 C13 C18 single IU5 C14 C15 single IU5 C14 C8 single IU5 C14 H141 single IU5 C15 C16 single IU5 C15 H151 single IU5 C15 H152 single IU5 C16 C17 single IU5 C16 H161 single IU5 C16 H162 single IU5 C17 C20 single IU5 C17 H171 single IU5 C18 H181 single IU5 C18 H182 single IU5 C18 H183 single IU5 C19 H191 single IU5 C19 H192 single IU5 C19 H193 single IU5 O1A C7 single IU5 O1A HOA1 single IU5 O1B C3 single IU5 O1B HOB1 single IU5 C2 C3 single IU5 C2 HC21 single IU5 C2 HC22 single IU5 C20 C21 single IU5 C20 C22 single IU5 C20 H201 single IU5 C21 H211 single IU5 C21 H212 single IU5 C21 H213 single IU5 C22 C23 single IU5 C22 H221 single IU5 C22 H222 single IU5 C23 C24 single IU5 C23 H231 single IU5 C23 H232 single IU5 C24 O4 double IU5 C24 O4A single IU5 C3 C4 single IU5 C3 HC31 single IU5 C4 C5 single IU5 C4 HC41 single IU5 C4 HC42 single IU5 O4A HOA4 single IU5 C5 C6 single IU5 C5 HC51 single IU5 C6 C7 single IU5 C6 HC61 single IU5 C6 HC62 single IU5 C7 C8 single IU5 C7 HC71 single IU5 C8 C9 single IU5 C8 HC81 single IU5 C9 HC91 single # data_comp_IYG # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge IYG CAN C . 0.000 IYG CN C . 0.000 IYG ON O . 0.000 IYG N N . 0.000 IYG CA C . 0.000 IYG CB C . 0.000 IYG CG C . 0.000 IYG CD1 C . 0.000 IYG CE1 C . 0.000 IYG CD2 C . 0.000 IYG CE2 C . 0.000 IYG CZ C . 0.000 IYG OH O . 0.000 IYG I1 I . 0.000 IYG I2 I . 0.000 IYG C C . 0.000 IYG O O . 0.000 IYG NT N . 0.000 IYG CAT C . 0.000 IYG CT C . 0.000 IYG OT1 O . 0.000 IYG OT2 O . 0.000 IYG OH1 H . 0.000 IYG HD1 H . 0.000 IYG HD2 H . 0.000 IYG HB1 H . 0.000 IYG HB2 H . 0.000 IYG HA H . 0.000 IYG H H . 0.000 IYG HAN1 H . 0.000 IYG HAN2 H . 0.000 IYG HAN3 H . 0.000 IYG HT1 H . 0.000 IYG HAT1 H . 0.000 IYG HAT2 H . 0.000 IYG 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 IYG CAN CN single IYG CAN HAN1 single IYG CAN HAN2 single IYG CAN HAN3 single IYG CN ON double IYG CN N single IYG N CA single IYG N H single IYG CA CB single IYG CA C single IYG CA HA single IYG CB CG single IYG CB HB1 single IYG CB HB2 single IYG CG CD1 double IYG CG CD2 single IYG CD1 CE1 single IYG CD1 HD1 single IYG CE1 CZ double IYG CE1 I1 single IYG CD2 CE2 double IYG CD2 HD2 single IYG CE2 CZ single IYG CE2 I2 single IYG CZ OH single IYG OH OH1 single IYG C O double IYG C NT single IYG NT CAT single IYG NT HT1 single IYG CAT CT single IYG CAT HAT1 single IYG CAT HAT2 single IYG CT OT1 double IYG CT OT2 single IYG OT2 HXT single # data_comp_IYR # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge IYR N N . 0.000 IYR CA C . 0.000 IYR CB C . 0.000 IYR CC C . 0.000 IYR CD C . 0.000 IYR CE C . 0.000 IYR IE I . 0.000 IYR CF C . 0.000 IYR OF O . 0.000 IYR CG C . 0.000 IYR CH C . 0.000 IYR C C . 0.000 IYR O O . 0.000 IYR OXT O . 0.000 IYR H H . 0.000 IYR HN2 H . 0.000 IYR HA H . 0.000 IYR HB1 H . 0.000 IYR HB2 H . 0.000 IYR HD H . 0.000 IYR HF H . 0.000 IYR HG H . 0.000 IYR HH H . 0.000 IYR 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 IYR N CA single IYR N H single IYR N HN2 single IYR CA CB single IYR CA C single IYR CA HA single IYR CB CC single IYR CB HB1 single IYR CB HB2 single IYR CC CD double IYR CC CH single IYR CD CE single IYR CD HD single IYR CE IE single IYR CE CF double IYR CF OF single IYR CF CG single IYR OF HF single IYR CG CH double IYR CG HG single IYR CH HH single IYR C O double IYR C OXT single IYR OXT HXT single # data_comp_J77 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge J77 C1 C . 0.000 J77 C2 C . 0.000 J77 C3 C . 0.000 J77 C4 C . 0.000 J77 C5 C . 0.000 J77 N4 N . 0.000 J77 N3 N . 0.000 J77 N6 N . 0.000 J77 C7 C . 0.000 J77 C8 C . 0.000 J77 C9 C . 0.000 J77 C10 C . 0.000 J77 C11 C . 0.000 J77 C12 C . 0.000 J77 C13 C . 0.000 J77 O14 O . 0.000 J77 C15 C . 0.000 J77 C16 C . 0.000 J77 C17 C . 0.000 J77 C18 C . 0.000 J77 C19 C . 0.000 J77 C20 C . 0.000 J77 C21 C . 0.000 J77 O22 O . 0.000 J77 O23 O . 0.000 J77 C24 C . 0.000 J77 C25 C . 0.000 J77 H11 H . 0.000 J77 H12 H . 0.000 J77 H13 H . 0.000 J77 H3 H . 0.000 J77 H4 H . 0.000 J77 H71 H . 0.000 J77 H72 H . 0.000 J77 H81 H . 0.000 J77 H82 H . 0.000 J77 H9 H . 0.000 J77 H101 H . 0.000 J77 H102 H . 0.000 J77 H111 H . 0.000 J77 H112 H . 0.000 J77 H121 H . 0.000 J77 H122 H . 0.000 J77 H131 H . 0.000 J77 H132 H . 0.000 J77 H16 H . 0.000 J77 H17 H . 0.000 J77 H19 H . 0.000 J77 H20 H . 0.000 J77 H241 H . 0.000 J77 H242 H . 0.000 J77 H251 H . 0.000 J77 H252 H . 0.000 J77 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 J77 C1 C2 single J77 C1 H11 single J77 C1 H12 single J77 C1 H13 single J77 C2 C3 single J77 C2 N3 double J77 C3 C4 double J77 C3 H3 single J77 C4 C5 single J77 C4 H4 single J77 C5 N4 double J77 C5 N6 single J77 N4 N3 single J77 N6 C7 single J77 N6 C11 single J77 C7 C8 single J77 C7 H71 single J77 C7 H72 single J77 C8 C9 single J77 C8 H81 single J77 C8 H82 single J77 C9 C10 single J77 C9 C12 single J77 C9 H9 single J77 C10 C11 single J77 C10 H101 single J77 C10 H102 single J77 C11 H111 single J77 C11 H112 single J77 C12 C13 single J77 C12 H121 single J77 C12 H122 single J77 C13 O14 single J77 C13 H131 single J77 C13 H132 single J77 O14 C15 single J77 C15 C16 double J77 C15 C20 single J77 C16 C17 single J77 C16 H16 single J77 C17 C18 double J77 C17 H17 single J77 C18 C19 single J77 C18 C21 single J77 C19 C20 double J77 C19 H19 single J77 C20 H20 single J77 C21 O22 double J77 C21 O23 single J77 O23 C24 single J77 C24 C25 single J77 C24 H241 single J77 C24 H242 single J77 C25 H251 single J77 C25 H252 single J77 C25 H253 single # data_comp_J78 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge J78 C1 C . 0.000 J78 C2 C . 0.000 J78 C3 C . 0.000 J78 C4 C . 0.000 J78 C5 C . 0.000 J78 N4 N . 0.000 J78 N3 N . 0.000 J78 N6 N . 0.000 J78 C7 C . 0.000 J78 C8 C . 0.000 J78 C9 C . 0.000 J78 C10 C . 0.000 J78 C11 C . 0.000 J78 C12 C . 0.000 J78 C13 C . 0.000 J78 C14 C . 0.000 J78 O15 O . 0.000 J78 C16 C . 0.000 J78 C17 C . 0.000 J78 C18 C . 0.000 J78 C19 C . 0.000 J78 C20 C . 0.000 J78 C21 C . 0.000 J78 C22 C . 0.000 J78 O23 O . 0.000 J78 O24 O . 0.000 J78 C25 C . 0.000 J78 C26 C . 0.000 J78 H11 H . 0.000 J78 H12 H . 0.000 J78 H13 H . 0.000 J78 H3 H . 0.000 J78 H4 H . 0.000 J78 H71 H . 0.000 J78 H72 H . 0.000 J78 H81 H . 0.000 J78 H82 H . 0.000 J78 H9 H . 0.000 J78 H101 H . 0.000 J78 H102 H . 0.000 J78 H111 H . 0.000 J78 H112 H . 0.000 J78 H121 H . 0.000 J78 H122 H . 0.000 J78 H131 H . 0.000 J78 H132 H . 0.000 J78 H141 H . 0.000 J78 H142 H . 0.000 J78 H17 H . 0.000 J78 H18 H . 0.000 J78 H20 H . 0.000 J78 H21 H . 0.000 J78 H251 H . 0.000 J78 H252 H . 0.000 J78 H261 H . 0.000 J78 H262 H . 0.000 J78 H263 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type J78 C1 C2 single J78 C1 H11 single J78 C1 H12 single J78 C1 H13 single J78 C2 C3 single J78 C2 N3 double J78 C3 C4 double J78 C3 H3 single J78 C4 C5 single J78 C4 H4 single J78 C5 N4 double J78 C5 N6 single J78 N4 N3 single J78 N6 C7 single J78 N6 C11 single J78 C7 C8 single J78 C7 H71 single J78 C7 H72 single J78 C8 C9 single J78 C8 H81 single J78 C8 H82 single J78 C9 C10 single J78 C9 C12 single J78 C9 H9 single J78 C10 C11 single J78 C10 H101 single J78 C10 H102 single J78 C11 H111 single J78 C11 H112 single J78 C12 C13 single J78 C12 H121 single J78 C12 H122 single J78 C13 C14 single J78 C13 H131 single J78 C13 H132 single J78 C14 O15 single J78 C14 H141 single J78 C14 H142 single J78 O15 C16 single J78 C16 C17 double J78 C16 C21 single J78 C17 C18 single J78 C17 H17 single J78 C18 C19 double J78 C18 H18 single J78 C19 C20 single J78 C19 C22 single J78 C20 C21 double J78 C20 H20 single J78 C21 H21 single J78 C22 O23 double J78 C22 O24 single J78 O24 C25 single J78 C25 C26 single J78 C25 H251 single J78 C25 H252 single J78 C26 H261 single J78 C26 H262 single J78 C26 H263 single # data_comp_J80 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge J80 C1 C . 0.000 J80 C2 C . 0.000 J80 C3 C . 0.000 J80 C4 C . 0.000 J80 C5 C . 0.000 J80 N4 N . 0.000 J80 N3 N . 0.000 J80 N6 N . 0.000 J80 C7 C . 0.000 J80 C8 C . 0.000 J80 C9 C . 0.000 J80 C10 C . 0.000 J80 C11 C . 0.000 J80 C12 C . 0.000 J80 C13 C . 0.000 J80 C14 C . 0.000 J80 C15 C . 0.000 J80 O16 O . 0.000 J80 C17 C . 0.000 J80 C18 C . 0.000 J80 C19 C . 0.000 J80 C20 C . 0.000 J80 C21 C . 0.000 J80 C22 C . 0.000 J80 C23 C . 0.000 J80 O24 O . 0.000 J80 O25 O . 0.000 J80 C26 C . 0.000 J80 C27 C . 0.000 J80 H11 H . 0.000 J80 H12 H . 0.000 J80 H13 H . 0.000 J80 H3 H . 0.000 J80 H4 H . 0.000 J80 H71 H . 0.000 J80 H72 H . 0.000 J80 H81 H . 0.000 J80 H82 H . 0.000 J80 H9 H . 0.000 J80 H101 H . 0.000 J80 H102 H . 0.000 J80 H111 H . 0.000 J80 H112 H . 0.000 J80 H121 H . 0.000 J80 H122 H . 0.000 J80 H131 H . 0.000 J80 H132 H . 0.000 J80 H141 H . 0.000 J80 H142 H . 0.000 J80 H151 H . 0.000 J80 H152 H . 0.000 J80 H18 H . 0.000 J80 H19 H . 0.000 J80 H21 H . 0.000 J80 H22 H . 0.000 J80 H261 H . 0.000 J80 H262 H . 0.000 J80 H271 H . 0.000 J80 H272 H . 0.000 J80 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 J80 C1 C2 single J80 C1 H11 single J80 C1 H12 single J80 C1 H13 single J80 C2 C3 single J80 C2 N3 double J80 C3 C4 double J80 C3 H3 single J80 C4 C5 single J80 C4 H4 single J80 C5 N4 double J80 C5 N6 single J80 N4 N3 single J80 N6 C7 single J80 N6 C11 single J80 C7 C8 single J80 C7 H71 single J80 C7 H72 single J80 C8 C9 single J80 C8 H81 single J80 C8 H82 single J80 C9 C10 single J80 C9 C12 single J80 C9 H9 single J80 C10 C11 single J80 C10 H101 single J80 C10 H102 single J80 C11 H111 single J80 C11 H112 single J80 C12 C13 single J80 C12 H121 single J80 C12 H122 single J80 C13 C14 single J80 C13 H131 single J80 C13 H132 single J80 C14 C15 single J80 C14 H141 single J80 C14 H142 single J80 C15 O16 single J80 C15 H151 single J80 C15 H152 single J80 O16 C17 single J80 C17 C18 double J80 C17 C22 single J80 C18 C19 single J80 C18 H18 single J80 C19 C20 double J80 C19 H19 single J80 C20 C21 single J80 C20 C23 single J80 C21 C22 double J80 C21 H21 single J80 C22 H22 single J80 C23 O24 double J80 C23 O25 single J80 O25 C26 single J80 C26 C27 single J80 C26 H261 single J80 C26 H262 single J80 C27 H271 single J80 C27 H272 single J80 C27 H273 single # data_comp_JEN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge JEN C1 C . 0.000 JEN O2 O . 0.000 JEN C3 C . 0.000 JEN N4 N . 0.000 JEN N5 N . 0.000 JEN C6 C . 0.000 JEN C7 C . 0.000 JEN C8 C . 0.000 JEN N9 N . 0.000 JEN C10 C . 0.000 JEN C11 C . 0.000 JEN N12 N . 0.000 JEN C13 C . 0.000 JEN C14 C . 0.000 JEN C15 C . 0.000 JEN C16 C . 0.000 JEN C17 C . 0.000 JEN C18 C . 0.000 JEN C19 C . 0.000 JEN C20 C . 0.000 JEN C21 C . 0.000 JEN H11 H . 0.000 JEN H12 H . 0.000 JEN H13 H . 0.000 JEN H7 H . 0.000 JEN H8 H . 0.000 JEN H101 H . 0.000 JEN H102 H . 0.000 JEN H111 H . 0.000 JEN H112 H . 0.000 JEN H131 H . 0.000 JEN H132 H . 0.000 JEN H141 H . 0.000 JEN H142 H . 0.000 JEN H16 H . 0.000 JEN H18 H . 0.000 JEN H19 H . 0.000 JEN H20 H . 0.000 JEN H211 H . 0.000 JEN H212 H . 0.000 JEN 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 JEN C1 O2 single JEN C1 H11 single JEN C1 H12 single JEN C1 H13 single JEN O2 C3 single JEN C3 N4 double JEN C3 C8 single JEN N4 N5 single JEN N5 C6 double JEN C6 C7 single JEN C6 N9 single JEN C7 C8 double JEN C7 H7 single JEN C8 H8 single JEN N9 C10 single JEN N9 C14 single JEN C10 C11 single JEN C10 H101 single JEN C10 H102 single JEN C11 N12 single JEN C11 H111 single JEN C11 H112 single JEN N12 C13 single JEN N12 C15 single JEN C13 C14 single JEN C13 H131 single JEN C13 H132 single JEN C14 H141 single JEN C14 H142 single JEN C15 C16 double JEN C15 C20 single JEN C16 C17 single JEN C16 H16 single JEN C17 C18 double JEN C17 C21 single JEN C18 C19 single JEN C18 H18 single JEN C19 C20 double JEN C19 H19 single JEN C20 H20 single JEN C21 H211 single JEN C21 H212 single JEN C21 H213 single # data_comp_K21 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge K21 C1 C . 0.000 K21 C2 C . 0.000 K21 C3 C . 0.000 K21 C4 C . 0.000 K21 C5 C . 0.000 K21 C6 C . 0.000 K21 C10 C . 0.000 K21 N11 N . 0.000 K21 C12 C . 0.000 K21 C13 C . 0.000 K21 S14 S . 0.000 K21 C21 C . 0.000 K21 C22 C . 0.000 K21 O23 O . 0.000 K21 C24 C . 0.000 K21 N27 N . 0.000 K21 C30 C . 0.000 K21 C31 C . 0.000 K21 C32 C . 0.000 K21 C33 C . 0.000 K21 C34 C . 0.000 K21 C43 C . 0.000 K21 C45 C . 0.000 K21 C48 C . 0.000 K21 C49 C . 0.000 K21 C50 C . 0.000 K21 C51 C . 0.000 K21 C52 C . 0.000 K21 O58 O . 0.000 K21 C59 C . 0.000 K21 H2 H . 0.000 K21 H5 H . 0.000 K21 H6 H . 0.000 K21 H101 H . 0.000 K21 H102 H . 0.000 K21 H121 H . 0.000 K21 H122 H . 0.000 K21 H131 H . 0.000 K21 H132 H . 0.000 K21 H221 H . 0.000 K21 H222 H . 0.000 K21 H241 H . 0.000 K21 H242 H . 0.000 K21 H301 H . 0.000 K21 H302 H . 0.000 K21 H311 H . 0.000 K21 H312 H . 0.000 K21 H32 H . 0.000 K21 H331 H . 0.000 K21 H332 H . 0.000 K21 H341 H . 0.000 K21 H342 H . 0.000 K21 H431 H . 0.000 K21 H432 H . 0.000 K21 H45 H . 0.000 K21 H48 H . 0.000 K21 H49 H . 0.000 K21 H50 H . 0.000 K21 H51 H . 0.000 K21 H591 H . 0.000 K21 H592 H . 0.000 K21 H593 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type K21 C1 C2 double K21 C1 C6 single K21 C1 O58 single K21 C2 C3 single K21 C2 H2 single K21 C3 C4 double K21 C3 C10 single K21 C4 C5 single K21 C4 S14 single K21 C5 C6 double K21 C5 H5 single K21 C6 H6 single K21 C10 N11 single K21 C10 H101 single K21 C10 H102 single K21 N11 C12 single K21 N11 C21 single K21 C12 C13 single K21 C12 H121 single K21 C12 H122 single K21 C13 S14 single K21 C13 H131 single K21 C13 H132 single K21 C21 C22 single K21 C21 O23 double K21 C22 C24 single K21 C22 H221 single K21 C22 H222 single K21 C24 N27 single K21 C24 H241 single K21 C24 H242 single K21 N27 C30 single K21 N27 C34 single K21 C30 C31 single K21 C30 H301 single K21 C30 H302 single K21 C31 C32 single K21 C31 H311 single K21 C31 H312 single K21 C32 C33 single K21 C32 C43 single K21 C32 H32 single K21 C33 C34 single K21 C33 H331 single K21 C33 H332 single K21 C34 H341 single K21 C34 H342 single K21 C43 C52 single K21 C43 H431 single K21 C43 H432 single K21 C45 C48 double K21 C45 C52 single K21 C45 H45 single K21 C48 C49 single K21 C48 H48 single K21 C49 C50 double K21 C49 H49 single K21 C50 C51 single K21 C50 H50 single K21 C51 C52 double K21 C51 H51 single K21 O58 C59 single K21 C59 H591 single K21 C59 H592 single K21 C59 H593 single # data_comp_KAI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge KAI N N . 0.000 KAI CD C . 0.000 KAI CD1 C . 0.000 KAI CD2 C . 0.000 KAI CA C . 0.000 KAI CB C . 0.000 KAI CB1 C . 0.000 KAI CG C . 0.000 KAI CG1 C . 0.000 KAI CG2 C . 0.000 KAI C C . 0.000 KAI O O . 0.000 KAI OD1 O . 0.000 KAI OD2 O . 0.000 KAI OXT O . 0.000 KAI HOD1 H . 0.000 KAI HB11 H . 0.000 KAI HB12 H . 0.000 KAI HA H . 0.000 KAI HB H . 0.000 KAI HXT H . 0.000 KAI HN1 H . 0.000 KAI HD1 H . 0.000 KAI HD2 H . 0.000 KAI HG H . 0.000 KAI HG2 H . 0.000 KAI HD11 H . 0.000 KAI HD12 H . 0.000 KAI HD13 H . 0.000 KAI HD21 H . 0.000 KAI HD22 H . 0.000 KAI HD23 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type KAI N CD single KAI N CA single KAI N HN1 single KAI CD CG single KAI CD HD1 single KAI CD HD2 single KAI CD1 CG2 single KAI CD1 HD11 single KAI CD1 HD12 single KAI CD1 HD13 single KAI CD2 CG2 single KAI CD2 HD21 single KAI CD2 HD22 single KAI CD2 HD23 single KAI CA CB single KAI CA C single KAI CA HA single KAI CB CB1 single KAI CB CG single KAI CB HB single KAI CB1 CG1 single KAI CB1 HB11 single KAI CB1 HB12 single KAI CG CG2 single KAI CG HG single KAI CG1 OD1 single KAI CG1 OD2 double KAI CG2 HG2 single KAI C O double KAI C OXT single KAI OD1 HOD1 single KAI OXT HXT single # data_comp_KAN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge KAN C1 C . 0.000 KAN C2 C . 0.000 KAN C3 C . 0.000 KAN C4 C . 0.000 KAN C5 C . 0.000 KAN C6 C . 0.000 KAN C7 C . 0.000 KAN C8 C . 0.000 KAN C9 C . 0.000 KAN C10 C . 0.000 KAN C11 C . 0.000 KAN C12 C . 0.000 KAN C13 C . 0.000 KAN C14 C . 0.000 KAN C15 C . 0.000 KAN C16 C . 0.000 KAN C17 C . 0.000 KAN C18 C . 0.000 KAN N1 N . 0.000 KAN N2 N . 0.000 KAN N3 N . 0.000 KAN N4 N . 0.000 KAN O5 O . 0.000 KAN O6 O . 0.000 KAN O7 O . 0.000 KAN O8 O . 0.000 KAN O9 O . 0.000 KAN O10 O . 0.000 KAN O11 O . 0.000 KAN O12 O . 0.000 KAN O13 O . 0.000 KAN O14 O . 0.000 KAN O15 O . 0.000 KAN H1 H . 0.000 KAN H2 H . 0.000 KAN H3 H . 0.000 KAN H4 H . 0.000 KAN H5 H . 0.000 KAN H61 H . 0.000 KAN H62 H . 0.000 KAN H7 H . 0.000 KAN H8 H . 0.000 KAN H9 H . 0.000 KAN H10 H . 0.000 KAN H11 H . 0.000 KAN H121 H . 0.000 KAN H122 H . 0.000 KAN H13 H . 0.000 KAN H14 H . 0.000 KAN H15 H . 0.000 KAN H16 H . 0.000 KAN H17 H . 0.000 KAN H181 H . 0.000 KAN H182 H . 0.000 KAN HN11 H . 0.000 KAN HN12 H . 0.000 KAN HN21 H . 0.000 KAN HN22 H . 0.000 KAN HN31 H . 0.000 KAN HN32 H . 0.000 KAN HN41 H . 0.000 KAN HN42 H . 0.000 KAN HO6 H . 0.000 KAN HO7 H . 0.000 KAN HO8 H . 0.000 KAN HO1 H . 0.000 KAN HO3 H . 0.000 KAN HO4 H . 0.000 KAN 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 KAN C1 C2 single KAN C1 O5 single KAN C1 O9 single KAN C1 H1 single KAN C2 C3 single KAN C2 O6 single KAN C2 H2 single KAN C3 C4 single KAN C3 O7 single KAN C3 H3 single KAN C4 C5 single KAN C4 O8 single KAN C4 H4 single KAN C5 C6 single KAN C5 O5 single KAN C5 H5 single KAN C6 N1 single KAN C6 H61 single KAN C6 H62 single KAN C7 C8 single KAN C7 C12 single KAN C7 N3 single KAN C7 H7 single KAN C8 C9 single KAN C8 O11 single KAN C8 H8 single KAN C9 C10 single KAN C9 O10 single KAN C9 H9 single KAN C10 C11 single KAN C10 O9 single KAN C10 H10 single KAN C11 C12 single KAN C11 N2 single KAN C11 H11 single KAN C12 H121 single KAN C12 H122 single KAN C13 C14 single KAN C13 O11 single KAN C13 O12 single KAN C13 H13 single KAN C14 C15 single KAN C14 O13 single KAN C14 H14 single KAN C15 C16 single KAN C15 N4 single KAN C15 H15 single KAN C16 C17 single KAN C16 O14 single KAN C16 H16 single KAN C17 C18 single KAN C17 O12 single KAN C17 H17 single KAN C18 O15 single KAN C18 H181 single KAN C18 H182 single KAN N1 HN11 single KAN N1 HN12 single KAN N2 HN21 single KAN N2 HN22 single KAN N3 HN31 single KAN N3 HN32 single KAN N4 HN41 single KAN N4 HN42 single KAN O6 HO6 single KAN O7 HO7 single KAN O8 HO8 single KAN O10 HO1 single KAN O13 HO3 single KAN O14 HO4 single KAN O15 HO5 single # data_comp_KDO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge KDO C1 C . 0.000 KDO O1A O . 0.000 KDO O1B O . 0.000 KDO C2 C . 0.000 KDO O2 O . 0.000 KDO C3 C . 0.000 KDO C4 C . 0.000 KDO O4 O . 0.000 KDO C5 C . 0.000 KDO O5 O . 0.000 KDO C6 C . 0.000 KDO O6 O . 0.000 KDO C7 C . 0.000 KDO O7 O . 0.000 KDO C8 C . 0.000 KDO O8 O . 0.000 KDO H1B H . 0.000 KDO HO2 H . 0.000 KDO H31 H . 0.000 KDO H32 H . 0.000 KDO H4 H . 0.000 KDO HO4 H . 0.000 KDO H5 H . 0.000 KDO HO5 H . 0.000 KDO H6 H . 0.000 KDO H7 H . 0.000 KDO HO7 H . 0.000 KDO H81 H . 0.000 KDO H82 H . 0.000 KDO 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 KDO C1 O1A double KDO C1 O1B single KDO C1 C2 single KDO O1B H1B single KDO C2 C3 single KDO C2 O6 single KDO C2 O2 single KDO O2 HO2 single KDO C3 C4 single KDO C3 H31 single KDO C3 H32 single KDO C4 O4 single KDO C4 C5 single KDO C4 H4 single KDO O4 HO4 single KDO C5 O5 single KDO C5 C6 single KDO C5 H5 single KDO O5 HO5 single KDO C6 O6 single KDO C6 C7 single KDO C6 H6 single KDO C7 O7 single KDO C7 C8 single KDO C7 H7 single KDO O7 HO7 single KDO C8 O8 single KDO C8 H81 single KDO C8 H82 single KDO O8 HO8 single # data_comp_KET # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge KET N1 N . 1.000 KET C2 C . 0.000 KET C2A C . 0.000 KET C3 C . 0.000 KET O3 O . 0.000 KET C4 C . 0.000 KET C4A C . 0.000 KET C5 C . 0.000 KET C6 C . 0.000 KET C5A C . 0.000 KET OP4 O . 0.000 KET P P . 0.000 KET OP1 O . 0.000 KET OP2 O . 0.000 KET OP3 O . 0.000 KET N N . 0.000 KET CA C . 0.000 KET CB C . 0.000 KET CG C . 0.000 KET OD1 O . 0.000 KET OD2 O . 0.000 KET C C . 0.000 KET O O . 0.000 KET OXT O . 0.000 KET HN1 H . 0.000 KET H2A1 H . 0.000 KET H2A2 H . 0.000 KET H2A3 H . 0.000 KET HO3 H . 0.000 KET H4A H . 0.000 KET H6 H . 0.000 KET H5A1 H . 0.000 KET H5A2 H . 0.000 KET HOP2 H . 0.000 KET HOP3 H . 0.000 KET HA H . 0.000 KET HB1 H . 0.000 KET HB2 H . 0.000 KET HD2 H . 0.000 KET 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 KET N1 C2 single KET N1 C6 double KET N1 HN1 single KET C2 C2A single KET C2 C3 double KET C2A H2A1 single KET C2A H2A2 single KET C2A H2A3 single KET C3 O3 single KET C3 C4 single KET O3 HO3 single KET C4 C4A single KET C4 C5 double KET C4A N double KET C4A H4A single KET C5 C6 single KET C5 C5A single KET C6 H6 single KET C5A OP4 single KET C5A H5A1 single KET C5A H5A2 single KET OP4 P single KET P OP1 double KET P OP2 single KET P OP3 single KET OP2 HOP2 single KET OP3 HOP3 single KET N CA single KET CA CB single KET CA C single KET CA HA single KET CB CG single KET CB HB1 single KET CB HB2 single KET CG OD1 double KET CG OD2 single KET OD2 HD2 single KET C O double KET C OXT single KET OXT HXT single # data_comp_KNI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge KNI C1 C . 0.000 KNI C2 C . 0.000 KNI C3 C . 0.000 KNI C4 C . 0.000 KNI C5 C . 0.000 KNI C6 C . 0.000 KNI C7 C . 0.000 KNI C8 C . 0.000 KNI C9 C . 0.000 KNI C10 C . 0.000 KNI C11 C . 0.000 KNI C12 C . 0.000 KNI C13 C . 0.000 KNI C14 C . 0.000 KNI C15 C . 0.000 KNI C16 C . 0.000 KNI C17 C . 0.000 KNI C18 C . 0.000 KNI C19 C . 0.000 KNI C20 C . 0.000 KNI C21 C . 0.000 KNI C22 C . 0.000 KNI C23 C . 0.000 KNI C24 C . 0.000 KNI C25 C . 0.000 KNI C26 C . 0.000 KNI C27 C . 0.000 KNI C28 C . 0.000 KNI C29 C . 0.000 KNI C30 C . 0.000 KNI C31 C . 0.000 KNI C32 C . 0.000 KNI C33 C . 0.000 KNI N1 N . 0.000 KNI N2 N . 0.000 KNI N3 N . 0.000 KNI N4 N . 0.000 KNI N5 N . 0.000 KNI O1 O . 0.000 KNI O2 O . 0.000 KNI O3 O . 0.000 KNI O4 O . 0.000 KNI O5 O . 0.000 KNI O6 O . 0.000 KNI S1 S . 0.000 KNI S2 S . 0.000 KNI H1 H . 0.000 KNI H2 H . 0.000 KNI H5 H . 0.000 KNI H7 H . 0.000 KNI H8 H . 0.000 KNI H9 H . 0.000 KNI H101 H . 0.000 KNI H102 H . 0.000 KNI H121 H . 0.000 KNI H122 H . 0.000 KNI H14 H . 0.000 KNI H15 H . 0.000 KNI H161 H . 0.000 KNI H162 H . 0.000 KNI H18 H . 0.000 KNI H191 H . 0.000 KNI H192 H . 0.000 KNI H201 H . 0.000 KNI H202 H . 0.000 KNI H231 H . 0.000 KNI H232 H . 0.000 KNI H233 H . 0.000 KNI H241 H . 0.000 KNI H242 H . 0.000 KNI H243 H . 0.000 KNI H251 H . 0.000 KNI H252 H . 0.000 KNI H253 H . 0.000 KNI H26 H . 0.000 KNI H271 H . 0.000 KNI H272 H . 0.000 KNI H273 H . 0.000 KNI H29 H . 0.000 KNI H30 H . 0.000 KNI H31 H . 0.000 KNI H32 H . 0.000 KNI H33 H . 0.000 KNI HN2 H . 0.000 KNI HN3 H . 0.000 KNI HN5 H . 0.000 KNI 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 KNI C1 C2 single KNI C1 N1 double KNI C1 H1 single KNI C2 C3 double KNI C2 H2 single KNI C3 C4 single KNI C3 C6 single KNI C4 C5 double KNI C4 C9 single KNI C5 N1 single KNI C5 H5 single KNI C6 C7 double KNI C6 O1 single KNI C7 C8 single KNI C7 H7 single KNI C8 C9 double KNI C8 H8 single KNI C9 H9 single KNI C10 C11 single KNI C10 O1 single KNI C10 H101 single KNI C10 H102 single KNI C11 N2 single KNI C11 O3 double KNI C12 C26 single KNI C12 S1 single KNI C12 H121 single KNI C12 H122 single KNI C13 C26 single KNI C13 N3 single KNI C13 O6 double KNI C14 C15 single KNI C14 C16 single KNI C14 N3 single KNI C14 H14 single KNI C15 C17 single KNI C15 O2 single KNI C15 H15 single KNI C16 C28 single KNI C16 H161 single KNI C16 H162 single KNI C17 N4 single KNI C17 O4 double KNI C18 C19 single KNI C18 C21 single KNI C18 N4 single KNI C18 H18 single KNI C19 S2 single KNI C19 H191 single KNI C19 H192 single KNI C20 N4 single KNI C20 S2 single KNI C20 H201 single KNI C20 H202 single KNI C21 N5 single KNI C21 O5 double KNI C22 C23 single KNI C22 C24 single KNI C22 C25 single KNI C22 N5 single KNI C23 H231 single KNI C23 H232 single KNI C23 H233 single KNI C24 H241 single KNI C24 H242 single KNI C24 H243 single KNI C25 H251 single KNI C25 H252 single KNI C25 H253 single KNI C26 N2 single KNI C26 H26 single KNI C27 S1 single KNI C27 H271 single KNI C27 H272 single KNI C27 H273 single KNI C28 C29 double KNI C28 C33 single KNI C29 C30 single KNI C29 H29 single KNI C30 C31 double KNI C30 H30 single KNI C31 C32 single KNI C31 H31 single KNI C32 C33 double KNI C32 H32 single KNI C33 H33 single KNI N2 HN2 single KNI N3 HN3 single KNI N5 HN5 single KNI O2 HO2 single # data_comp_KPH # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge KPH N N . 0.000 KPH CA C . 0.000 KPH P P . 0.000 KPH O1P O . 0.000 KPH O2P O . 0.000 KPH CB C . 0.000 KPH CG C . 0.000 KPH CD C . 0.000 KPH CE C . 0.000 KPH NZ N . 0.000 KPH HN1 H . 0.000 KPH HN2 H . 0.000 KPH HA H . 0.000 KPH HB1 H . 0.000 KPH HB2 H . 0.000 KPH HG1 H . 0.000 KPH HG2 H . 0.000 KPH HD1 H . 0.000 KPH HD2 H . 0.000 KPH HE1 H . 0.000 KPH HE2 H . 0.000 KPH HNZ1 H . 0.000 KPH HNZ2 H . 0.000 KPH HOP2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type KPH N CA single KPH N HN1 single KPH N HN2 single KPH CA CB single KPH CA P single KPH CA HA single KPH P O1P double KPH P O2P single KPH O2P HOP2 single KPH CB CG single KPH CB HB1 single KPH CB HB2 single KPH CG CD single KPH CG HG1 single KPH CG HG2 single KPH CD CE single KPH CD HD1 single KPH CD HD2 single KPH CE NZ single KPH CE HE1 single KPH CE HE2 single KPH NZ HNZ1 single KPH NZ HNZ2 single # data_comp_KTH # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge KTH S1 S . 0.000 KTH O2 O . 0.000 KTH C5 C . 0.000 KTH C2 C . 0.000 KTH 'C2'' C . 0.000 KTH C4 C . 0.000 KTH N3 N . 0.000 KTH H5 H . 0.000 KTH 'H2'' H . 0.000 KTH 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 KTH S1 C5 single KTH S1 C2 single KTH O2 'C2'' double KTH C5 C4 double KTH C5 H5 single KTH C2 'C2'' single KTH C2 N3 double KTH 'C2'' 'H2'' single KTH C4 N3 single KTH C4 H4 single # data_comp_L04 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge L04 C1 C . 0.000 L04 C2 C . 0.000 L04 C3 C . 0.000 L04 C4 C . 0.000 L04 C5 C . 0.000 L04 C6 C . 0.000 L04 C7 C . 0.000 L04 C8 C . 0.000 L04 C9 C . 0.000 L04 C10 C . 0.000 L04 C11 C . 0.000 L04 C12 C . 0.000 L04 C13 C . 0.000 L04 C14 C . 0.000 L04 C15 C . 0.000 L04 C16 C . 0.000 L04 C17 C . 0.000 L04 C18 C . 0.000 L04 C19 C . 0.000 L04 C20 C . 0.000 L04 C21 C . 0.000 L04 C22 C . 0.000 L04 C23 C . 0.000 L04 C24 C . 0.000 L04 C25 C . 0.000 L04 C26 C . 0.000 L04 C27 C . 0.000 L04 C28 C . 0.000 L04 C29 C . 0.000 L04 C30 C . 0.000 L04 C31 C . 0.000 L04 C32 C . 0.000 L04 C33 C . 0.000 L04 C34 C . 0.000 L04 C35 C . 0.000 L04 C36 C . 0.000 L04 C37 C . 0.000 L04 C38 C . 0.000 L04 C39 C . 0.000 L04 C40 C . 0.000 L04 C41 C . 0.000 L04 C42 C . 0.000 L04 C43 C . 0.000 L04 N1 N . 0.000 L04 N18 N . 0.000 L04 N29 N . 0.000 L04 O1 O . 0.000 L04 O4 O . 0.000 L04 O5 O . 0.000 L04 O17 O . 0.000 L04 O28 O . 0.000 L04 F1 F . 0.000 L04 H11 H . 0.000 L04 H12 H . 0.000 L04 H2 H . 0.000 L04 H41 H . 0.000 L04 H42 H . 0.000 L04 H43 H . 0.000 L04 H6 H . 0.000 L04 H7 H . 0.000 L04 H81 H . 0.000 L04 H82 H . 0.000 L04 H91 H . 0.000 L04 H92 H . 0.000 L04 H_11 H . 0.000 L04 H_12 H . 0.000 L04 H14 H . 0.000 L04 H15 H . 0.000 L04 H17 H . 0.000 L04 H181 H . 0.000 L04 H182 H . 0.000 L04 H19 H . 0.000 L04 H201 H . 0.000 L04 H202 H . 0.000 L04 H21 H . 0.000 L04 H221 H . 0.000 L04 H222 H . 0.000 L04 H223 H . 0.000 L04 H231 H . 0.000 L04 H232 H . 0.000 L04 H241 H . 0.000 L04 H242 H . 0.000 L04 H251 H . 0.000 L04 H252 H . 0.000 L04 H281 H . 0.000 L04 H282 H . 0.000 L04 H31 H . 0.000 L04 H32 H . 0.000 L04 H33 H . 0.000 L04 H34 H . 0.000 L04 H35 H . 0.000 L04 H37 H . 0.000 L04 H38 H . 0.000 L04 H39 H . 0.000 L04 H40 H . 0.000 L04 H_42 H . 0.000 L04 H_43 H . 0.000 L04 HO5 H . 0.000 L04 HN8 H . 0.000 L04 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 L04 C1 C2 single L04 C1 C23 single L04 C1 H11 single L04 C1 H12 single L04 C2 C3 single L04 C2 C18 single L04 C2 H2 single L04 C3 O4 double L04 C3 O5 single L04 C4 C21 single L04 C4 H41 single L04 C4 H42 single L04 C4 H43 single L04 C5 C6 double L04 C5 C13 single L04 C5 C43 single L04 C6 C17 single L04 C6 H6 single L04 C7 C8 single L04 C7 C16 single L04 C7 C18 single L04 C7 H7 single L04 C8 C9 single L04 C8 H81 single L04 C8 H82 single L04 C9 C10 single L04 C9 H91 single L04 C9 H92 single L04 C10 C11 double L04 C10 C15 single L04 C11 C12 single L04 C11 H_11 single L04 C12 C13 double L04 C12 H_12 single L04 C13 C14 single L04 C14 C15 double L04 C14 H14 single L04 C15 H15 single L04 C16 N18 single L04 C16 O17 double L04 C17 C41 double L04 C17 H17 single L04 C18 H181 single L04 C18 H182 single L04 C19 C20 single L04 C19 C27 single L04 C19 N18 single L04 C19 H19 single L04 C20 C21 single L04 C20 H201 single L04 C20 H202 single L04 C21 C22 single L04 C21 H21 single L04 C22 H221 single L04 C22 H222 single L04 C22 H223 single L04 C23 C24 single L04 C23 H231 single L04 C23 H232 single L04 C24 C25 single L04 C24 H241 single L04 C24 H242 single L04 C25 N1 single L04 C25 H251 single L04 C25 H252 single L04 C26 C29 single L04 C26 N1 single L04 C26 O1 double L04 C27 O28 double L04 C27 N29 single L04 C28 C36 single L04 C28 N1 single L04 C28 H281 single L04 C28 H282 single L04 C29 C36 double L04 C29 C37 single L04 C30 C31 double L04 C30 C35 single L04 C30 N29 single L04 C31 C32 single L04 C31 H31 single L04 C32 C33 double L04 C32 H32 single L04 C33 C34 single L04 C33 H33 single L04 C34 C35 double L04 C34 H34 single L04 C35 H35 single L04 C36 C38 single L04 C37 C40 double L04 C37 H37 single L04 C38 C39 double L04 C38 H38 single L04 C39 C40 single L04 C39 H39 single L04 C40 H40 single L04 C41 C42 single L04 C41 F1 single L04 C42 C43 double L04 C42 H_42 single L04 C43 H_43 single L04 N18 HN8 single L04 N29 HN9 single L04 O5 HO5 single # data_comp_LAC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge LAC C1 C . 0.000 LAC C2 C . 0.000 LAC C3 C . 0.000 LAC O1 O . 0.000 LAC O2 O . 0.000 LAC OXT O . 0.000 LAC H2 H . 0.000 LAC H31 H . 0.000 LAC H32 H . 0.000 LAC H33 H . 0.000 LAC HO2 H . 0.000 LAC 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 LAC C1 C2 single LAC C1 O1 double LAC C1 OXT single LAC C2 C3 single LAC C2 O2 single LAC C2 H2 single LAC C3 H31 single LAC C3 H32 single LAC C3 H33 single LAC O2 HO2 single LAC OXT HXT single # data_comp_LCS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge LCS N1 N . 0.000 LCS C2 C . 0.000 LCS C2A C . 0.000 LCS C3 C . 0.000 LCS O3 O . 0.000 LCS C4 C . 0.000 LCS C4A C . 0.000 LCS C5 C . 0.000 LCS C6 C . 0.000 LCS C5A C . 0.000 LCS O4P O . 0.000 LCS P P . 0.000 LCS O1P O . 0.000 LCS O2P O . 0.000 LCS O3P O . 0.000 LCS N N . 0.000 LCS CA C . 0.000 LCS C C . 0.000 LCS O O . 0.000 LCS ND N . 0.000 LCS OG O . 0.000 LCS CB C . 0.000 LCS H2A1 H . 0.000 LCS H2A2 H . 0.000 LCS H2A3 H . 0.000 LCS HO3 H . 0.000 LCS H4A1 H . 0.000 LCS H4A2 H . 0.000 LCS H5A1 H . 0.000 LCS H5A2 H . 0.000 LCS H6 H . 0.000 LCS HOP2 H . 0.000 LCS HOP3 H . 0.000 LCS HN H . 0.000 LCS HA H . 0.000 LCS HND H . 0.000 LCS HB1 H . 0.000 LCS HB2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type LCS N1 C2 double LCS N1 C6 single LCS C2 C2A single LCS C2 C3 single LCS C2A H2A1 single LCS C2A H2A2 single LCS C2A H2A3 single LCS C3 O3 single LCS C3 C4 double LCS O3 HO3 single LCS C4 C4A single LCS C4 C5 single LCS C4A N single LCS C4A H4A1 single LCS C4A H4A2 single LCS C5 C6 double LCS C5 C5A single LCS C6 H6 single LCS C5A O4P single LCS C5A H5A1 single LCS C5A H5A2 single LCS O4P P single LCS P O1P double LCS P O2P single LCS P O3P single LCS O2P HOP2 single LCS O3P HOP3 single LCS N CA single LCS N HN single LCS CA CB single LCS CA C single LCS CA HA single LCS C ND single LCS C O double LCS ND OG single LCS ND HND single LCS OG CB single LCS CB HB1 single LCS CB HB2 single # data_comp_LDP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge LDP C7 C . 0.000 LDP C1 C . 0.000 LDP C4 C . 0.000 LDP C2 C . 0.000 LDP C6 C . 0.000 LDP C5 C . 0.000 LDP C3 C . 0.000 LDP O1 O . 0.000 LDP O2 O . 0.000 LDP C8 C . 0.000 LDP N1 N . 0.000 LDP H71 H . 0.000 LDP H72 H . 0.000 LDP HO1 H . 0.000 LDP HO2 H . 0.000 LDP H81 H . 0.000 LDP H82 H . 0.000 LDP HN11 H . 0.000 LDP HN12 H . 0.000 LDP H2 H . 0.000 LDP H6 H . 0.000 LDP 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 LDP C7 C1 single LDP C7 C8 single LDP C7 H71 single LDP C7 H72 single LDP C1 C2 double LDP C1 C6 single LDP C4 C5 single LDP C4 C3 double LDP C4 O2 single LDP C2 C3 single LDP C2 H2 single LDP C6 C5 double LDP C6 H6 single LDP C5 H5 single LDP C3 O1 single LDP O1 HO1 single LDP O2 HO2 single LDP C8 N1 single LDP C8 H81 single LDP C8 H82 single LDP N1 HN11 single LDP N1 HN12 single # data_comp_LEA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge LEA C2 C . 0.000 LEA O2 O . 0.000 LEA C3 C . 0.000 LEA C4 C . 0.000 LEA C5 C . 0.000 LEA C6 C . 0.000 LEA O1 O . 0.000 LEA HO2 H . 0.000 LEA H31 H . 0.000 LEA H32 H . 0.000 LEA H41 H . 0.000 LEA H42 H . 0.000 LEA H51 H . 0.000 LEA H52 H . 0.000 LEA H61 H . 0.000 LEA H62 H . 0.000 LEA 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 LEA C2 O2 single LEA C2 C3 single LEA C2 O1 double LEA O2 HO2 single LEA C3 C4 single LEA C3 H31 single LEA C3 H32 single LEA C4 C5 single LEA C4 H41 single LEA C4 H42 single LEA C5 C6 single LEA C5 H51 single LEA C5 H52 single LEA C6 H61 single LEA C6 H62 single LEA C6 H63 single # data_comp_LEO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge LEO C2 C . 0.000 LEO C3 C . 0.000 LEO C4 C . 0.000 LEO C5 C . 0.000 LEO C6 C . 0.000 LEO C7 C . 0.000 LEO C8 C . 0.000 LEO O14 O . 0.000 LEO C17 C . 0.000 LEO C21 C . 0.000 LEO C22 C . 0.000 LEO H21 H . 0.000 LEO H22 H . 0.000 LEO H41 H . 0.000 LEO H42 H . 0.000 LEO H51 H . 0.000 LEO H52 H . 0.000 LEO H6 H . 0.000 LEO H7 H . 0.000 LEO H81 H . 0.000 LEO H82 H . 0.000 LEO H83 H . 0.000 LEO H211 H . 0.000 LEO H212 H . 0.000 LEO H221 H . 0.000 LEO H222 H . 0.000 LEO H223 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type LEO C2 C6 single LEO C2 C7 single LEO C2 H21 single LEO C2 H22 single LEO C3 C5 single LEO C3 C7 single LEO C3 C8 single LEO C3 O14 single LEO C4 C5 single LEO C4 C6 single LEO C4 H41 single LEO C4 H42 single LEO C5 H51 single LEO C5 H52 single LEO C6 C17 single LEO C6 H6 single LEO C7 O14 single LEO C7 H7 single LEO C8 H81 single LEO C8 H82 single LEO C8 H83 single LEO C17 C21 double LEO C17 C22 single LEO C21 H211 single LEO C21 H212 single LEO C22 H221 single LEO C22 H222 single LEO C22 H223 single # data_comp_LGP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge LGP P P . 0.000 LGP O1P O . 0.000 LGP O2P O . 0.000 LGP O3P O . 0.000 LGP O5* O . 0.000 LGP C5* C . 0.000 LGP C4* C . 0.000 LGP O4* O . 0.000 LGP C3* C . 0.000 LGP O3* O . 0.000 LGP C1* C . 0.000 LGP N9 N . 0.000 LGP C8 C . 0.000 LGP N7 N . 0.000 LGP C5 C . 0.000 LGP C6 C . 0.000 LGP O6 O . 0.000 LGP N1 N . 0.000 LGP C2 C . 0.000 LGP N2 N . 0.000 LGP N3 N . 0.000 LGP C4 C . 0.000 LGP HOP3 H . 0.000 LGP HOP2 H . 0.000 LGP H1*1 H . 0.000 LGP H1*2 H . 0.000 LGP H3*1 H . 0.000 LGP H3*2 H . 0.000 LGP H4* H . 0.000 LGP HO3* H . 0.000 LGP H5*1 H . 0.000 LGP H5*2 H . 0.000 LGP H8 H . 0.000 LGP HN1 H . 0.000 LGP HN21 H . 0.000 LGP 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 LGP P O1P double LGP P O2P single LGP P O3P single LGP P O5* single LGP O2P HOP2 single LGP O3P HOP3 single LGP O5* C5* single LGP C5* C4* single LGP C5* H5*1 single LGP C5* H5*2 single LGP C4* O4* single LGP C4* C3* single LGP C4* H4* single LGP O4* C1* single LGP C3* O3* single LGP C3* H3*1 single LGP C3* H3*2 single LGP O3* HO3* single LGP C1* N9 single LGP C1* H1*1 single LGP C1* H1*2 single LGP N9 C8 single LGP N9 C4 single LGP C8 N7 double LGP C8 H8 single LGP N7 C5 single LGP C5 C6 single LGP C5 C4 double LGP C6 O6 double LGP C6 N1 single LGP N1 C2 single LGP N1 HN1 single LGP C2 N2 single LGP C2 N3 double LGP N2 HN21 single LGP N2 HN22 single LGP N3 C4 single # data_comp_LI1 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge LI1 C1 C . 0.000 LI1 C2 C . 0.000 LI1 C3 C . 0.000 LI1 O1 O . 0.000 LI1 O2 O . 0.000 LI1 O3 O . 0.000 LI1 C41 C . 0.000 LI1 C42 C . 0.000 LI1 C43 C . 0.000 LI1 C44 C . 0.000 LI1 C45 C . 0.000 LI1 C46 C . 0.000 LI1 C47 C . 0.000 LI1 C48 C . 0.000 LI1 C49 C . 0.000 LI1 C50 C . 0.000 LI1 C51 C . 0.000 LI1 C52 C . 0.000 LI1 C53 C . 0.000 LI1 C55 C . 0.000 LI1 C56 C . 0.000 LI1 C57 C . 0.000 LI1 C58 C . 0.000 LI1 C59 C . 0.000 LI1 C60 C . 0.000 LI1 C11 C . 0.000 LI1 C12 C . 0.000 LI1 C13 C . 0.000 LI1 C14 C . 0.000 LI1 C15 C . 0.000 LI1 C16 C . 0.000 LI1 C17 C . 0.000 LI1 C18 C . 0.000 LI1 C19 C . 0.000 LI1 C20 C . 0.000 LI1 C21 C . 0.000 LI1 C22 C . 0.000 LI1 C23 C . 0.000 LI1 C24 C . 0.000 LI1 C25 C . 0.000 LI1 C26 C . 0.000 LI1 C27 C . 0.000 LI1 C28 C . 0.000 LI1 C29 C . 0.000 LI1 C30 C . 0.000 LI1 H11 H . 0.000 LI1 H12 H . 0.000 LI1 H2 H . 0.000 LI1 H31 H . 0.000 LI1 H32 H . 0.000 LI1 HO3 H . 0.000 LI1 H411 H . 0.000 LI1 H412 H . 0.000 LI1 H421 H . 0.000 LI1 H422 H . 0.000 LI1 H43 H . 0.000 LI1 H441 H . 0.000 LI1 H442 H . 0.000 LI1 H443 H . 0.000 LI1 H451 H . 0.000 LI1 H452 H . 0.000 LI1 H461 H . 0.000 LI1 H462 H . 0.000 LI1 H471 H . 0.000 LI1 H472 H . 0.000 LI1 H48 H . 0.000 LI1 H491 H . 0.000 LI1 H492 H . 0.000 LI1 H493 H . 0.000 LI1 H501 H . 0.000 LI1 H502 H . 0.000 LI1 H511 H . 0.000 LI1 H512 H . 0.000 LI1 H521 H . 0.000 LI1 H522 H . 0.000 LI1 H531 H . 0.000 LI1 H532 H . 0.000 LI1 H551 H . 0.000 LI1 H552 H . 0.000 LI1 H561 H . 0.000 LI1 H562 H . 0.000 LI1 H571 H . 0.000 LI1 H572 H . 0.000 LI1 H58 H . 0.000 LI1 H591 H . 0.000 LI1 H592 H . 0.000 LI1 H593 H . 0.000 LI1 H601 H . 0.000 LI1 H602 H . 0.000 LI1 H603 H . 0.000 LI1 H111 H . 0.000 LI1 H112 H . 0.000 LI1 H121 H . 0.000 LI1 H122 H . 0.000 LI1 H13 H . 0.000 LI1 H141 H . 0.000 LI1 H142 H . 0.000 LI1 H143 H . 0.000 LI1 H151 H . 0.000 LI1 H152 H . 0.000 LI1 H161 H . 0.000 LI1 H162 H . 0.000 LI1 H171 H . 0.000 LI1 H172 H . 0.000 LI1 H18 H . 0.000 LI1 H191 H . 0.000 LI1 H192 H . 0.000 LI1 H193 H . 0.000 LI1 H201 H . 0.000 LI1 H202 H . 0.000 LI1 H211 H . 0.000 LI1 H212 H . 0.000 LI1 H221 H . 0.000 LI1 H222 H . 0.000 LI1 H23 H . 0.000 LI1 H241 H . 0.000 LI1 H242 H . 0.000 LI1 H243 H . 0.000 LI1 H251 H . 0.000 LI1 H252 H . 0.000 LI1 H261 H . 0.000 LI1 H262 H . 0.000 LI1 H271 H . 0.000 LI1 H272 H . 0.000 LI1 H28 H . 0.000 LI1 H291 H . 0.000 LI1 H292 H . 0.000 LI1 H293 H . 0.000 LI1 H301 H . 0.000 LI1 H302 H . 0.000 LI1 H303 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type LI1 C1 C2 single LI1 C1 O1 single LI1 C1 H11 single LI1 C1 H12 single LI1 C2 C3 single LI1 C2 O2 single LI1 C2 H2 single LI1 C3 O3 single LI1 C3 H31 single LI1 C3 H32 single LI1 O1 C11 single LI1 O2 C41 single LI1 O3 HO3 single LI1 C41 C42 single LI1 C41 H411 single LI1 C41 H412 single LI1 C42 C43 single LI1 C42 H421 single LI1 C42 H422 single LI1 C43 C44 single LI1 C43 C45 single LI1 C43 H43 single LI1 C44 H441 single LI1 C44 H442 single LI1 C44 H443 single LI1 C45 C46 single LI1 C45 H451 single LI1 C45 H452 single LI1 C46 C47 single LI1 C46 H461 single LI1 C46 H462 single LI1 C47 C48 single LI1 C47 H471 single LI1 C47 H472 single LI1 C48 C49 single LI1 C48 C50 single LI1 C48 H48 single LI1 C49 H491 single LI1 C49 H492 single LI1 C49 H493 single LI1 C50 C51 single LI1 C50 H501 single LI1 C50 H502 single LI1 C51 C52 single LI1 C51 H511 single LI1 C51 H512 single LI1 C52 C53 single LI1 C52 H521 single LI1 C52 H522 single LI1 C53 C55 single LI1 C53 H531 single LI1 C53 H532 single LI1 C55 C56 single LI1 C55 H551 single LI1 C55 H552 single LI1 C56 C57 single LI1 C56 H561 single LI1 C56 H562 single LI1 C57 C58 single LI1 C57 H571 single LI1 C57 H572 single LI1 C58 C59 single LI1 C58 C60 single LI1 C58 H58 single LI1 C59 H591 single LI1 C59 H592 single LI1 C59 H593 single LI1 C60 H601 single LI1 C60 H602 single LI1 C60 H603 single LI1 C11 C12 single LI1 C11 H111 single LI1 C11 H112 single LI1 C12 C13 single LI1 C12 H121 single LI1 C12 H122 single LI1 C13 C14 single LI1 C13 C15 single LI1 C13 H13 single LI1 C14 H141 single LI1 C14 H142 single LI1 C14 H143 single LI1 C15 C16 single LI1 C15 H151 single LI1 C15 H152 single LI1 C16 C17 single LI1 C16 H161 single LI1 C16 H162 single LI1 C17 C18 single LI1 C17 H171 single LI1 C17 H172 single LI1 C18 C20 single LI1 C18 C19 single LI1 C18 H18 single LI1 C19 H191 single LI1 C19 H192 single LI1 C19 H193 single LI1 C20 C21 single LI1 C20 H201 single LI1 C20 H202 single LI1 C21 C22 single LI1 C21 H211 single LI1 C21 H212 single LI1 C22 C23 single LI1 C22 H221 single LI1 C22 H222 single LI1 C23 C24 single LI1 C23 C25 single LI1 C23 H23 single LI1 C24 H241 single LI1 C24 H242 single LI1 C24 H243 single LI1 C25 C26 single LI1 C25 H251 single LI1 C25 H252 single LI1 C26 C27 single LI1 C26 H261 single LI1 C26 H262 single LI1 C27 C28 single LI1 C27 H271 single LI1 C27 H272 single LI1 C28 C29 single LI1 C28 C30 single LI1 C28 H28 single LI1 C29 H291 single LI1 C29 H292 single LI1 C29 H293 single LI1 C30 H301 single LI1 C30 H302 single LI1 C30 H303 single # data_comp_LIP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge LIP C1 C . 0.000 LIP C2 C . 0.000 LIP C3 C . 0.000 LIP C4 C . 0.000 LIP C5 C . 0.000 LIP C6 C . 0.000 LIP P1 P . 0.000 LIP O1 O . 0.000 LIP O2 O . 0.000 LIP O3 O . 0.000 LIP O4 O . 0.000 LIP O5 O . 0.000 LIP O6 O . 0.000 LIP O7 O . 0.000 LIP O8 O . -1.000 LIP O9 O . -1.000 LIP H1 H . 0.000 LIP H2 H . 0.000 LIP H3 H . 0.000 LIP H4 H . 0.000 LIP H5 H . 0.000 LIP H6 H . 0.000 LIP HO2 H . 0.000 LIP HO3 H . 0.000 LIP HO4 H . 0.000 LIP HO5 H . 0.000 LIP 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 LIP C1 C2 single LIP C1 C6 single LIP C1 O1 single LIP C1 H1 single LIP C2 C3 single LIP C2 O2 single LIP C2 H2 single LIP C3 C4 single LIP C3 O3 single LIP C3 H3 single LIP C4 C5 single LIP C4 O4 single LIP C4 H4 single LIP C5 C6 single LIP C5 O5 single LIP C5 H5 single LIP C6 O6 single LIP C6 H6 single LIP P1 O1 single LIP P1 O7 double LIP P1 O8 single LIP P1 O9 single LIP O2 HO2 single LIP O3 HO3 single LIP O4 HO4 single LIP O5 HO5 single LIP O6 HO6 single # data_comp_LLY # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge LLY N N . 0.000 LLY CA C . 0.000 LLY CB C . 0.000 LLY CG C . 0.000 LLY CD C . 0.000 LLY CE C . 0.000 LLY NZ N . 0.000 LLY CH C . 0.000 LLY C1 C . 0.000 LLY O1 O . 0.000 LLY O2 O . 0.000 LLY C2 C . 0.000 LLY O3 O . 0.000 LLY O4 O . 0.000 LLY C C . 0.000 LLY O O . 0.000 LLY OXT O . 0.000 LLY HN1 H . 0.000 LLY HN2 H . 0.000 LLY HA H . 0.000 LLY HB1 H . 0.000 LLY HB2 H . 0.000 LLY HG1 H . 0.000 LLY HG2 H . 0.000 LLY HD1 H . 0.000 LLY HD2 H . 0.000 LLY HE1 H . 0.000 LLY HE2 H . 0.000 LLY HNZ H . 0.000 LLY HH H . 0.000 LLY HO2 H . 0.000 LLY HO4 H . 0.000 LLY 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 LLY N CA single LLY N HN1 single LLY N HN2 single LLY CA CB single LLY CA C single LLY CA HA single LLY CB CG single LLY CB HB1 single LLY CB HB2 single LLY CG CD single LLY CG HG1 single LLY CG HG2 single LLY CD CE single LLY CD HD1 single LLY CD HD2 single LLY CE NZ single LLY CE HE1 single LLY CE HE2 single LLY NZ CH single LLY NZ HNZ single LLY CH C1 single LLY CH C2 single LLY CH HH single LLY C1 O1 double LLY C1 O2 single LLY O2 HO2 single LLY C2 O3 double LLY C2 O4 single LLY O4 HO4 single LLY C O double LLY C OXT single LLY OXT HXT single # data_comp_LML # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge LML C1 C . 0.000 LML O1 O . 0.000 LML OXT O . 0.000 LML CA C . 0.000 LML CB C . 0.000 LML CG C . 0.000 LML CD1 C . 0.000 LML CD2 C . 0.000 LML C C . 0.000 LML O O . 0.000 LML O2 O . 0.000 LML HXT H . 0.000 LML HA H . 0.000 LML HB1 H . 0.000 LML HB2 H . 0.000 LML HG H . 0.000 LML HD11 H . 0.000 LML HD12 H . 0.000 LML HD13 H . 0.000 LML HD21 H . 0.000 LML HD22 H . 0.000 LML HD23 H . 0.000 LML 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 LML C1 OXT single LML C1 O1 double LML C1 CA single LML OXT HXT single LML CA HA single LML CA C single LML CA CB single LML CB HB1 single LML CB HB2 single LML CB CG single LML CG HG single LML CG CD1 single LML CG CD2 single LML CD1 HD11 single LML CD1 HD12 single LML CD1 HD13 single LML CD2 HD21 single LML CD2 HD22 single LML CD2 HD23 single LML C O double LML C O2 single LML O2 HO2 single # data_comp_LMT # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge LMT C1* C . 0.000 LMT C2* C . 0.000 LMT C3* C . 0.000 LMT C4* C . 0.000 LMT C5* C . 0.000 LMT C6* C . 0.000 LMT O1* O . 0.000 LMT O2* O . 0.000 LMT O3* O . 0.000 LMT O4* O . 0.000 LMT O5* O . 0.000 LMT O6* O . 0.000 LMT 'C1'' C . 0.000 LMT 'C2'' C . 0.000 LMT 'C3'' C . 0.000 LMT 'C4'' C . 0.000 LMT 'C5'' C . 0.000 LMT 'C6'' C . 0.000 LMT 'O1'' O . 0.000 LMT 'O2'' O . 0.000 LMT 'O3'' O . 0.000 LMT 'O5'' O . 0.000 LMT 'O6'' O . 0.000 LMT C1 C . 0.000 LMT C2 C . 0.000 LMT C3 C . 0.000 LMT C4 C . 0.000 LMT C5 C . 0.000 LMT C6 C . 0.000 LMT C7 C . 0.000 LMT C8 C . 0.000 LMT C9 C . 0.000 LMT C10 C . 0.000 LMT C11 C . 0.000 LMT C12 C . 0.000 LMT H1* H . 0.000 LMT H2* H . 0.000 LMT H3* H . 0.000 LMT H4* H . 0.000 LMT H5* H . 0.000 LMT H6*2 H . 0.000 LMT H6*1 H . 0.000 LMT H2O1 H . 0.000 LMT H3O1 H . 0.000 LMT H4O1 H . 0.000 LMT H6* H . 0.000 LMT 'H1'' H . 0.000 LMT 'H2'' H . 0.000 LMT 'H3'' H . 0.000 LMT 'H4'' H . 0.000 LMT 'H5'' H . 0.000 LMT 'H6'2' H . 0.000 LMT 'H6'1' H . 0.000 LMT H2O2 H . 0.000 LMT H3O2 H . 0.000 LMT 'H6'' H . 0.000 LMT H12 H . 0.000 LMT H11 H . 0.000 LMT H22 H . 0.000 LMT H21 H . 0.000 LMT H32 H . 0.000 LMT H31 H . 0.000 LMT H42 H . 0.000 LMT H41 H . 0.000 LMT H52 H . 0.000 LMT H51 H . 0.000 LMT H62 H . 0.000 LMT H61 H . 0.000 LMT H72 H . 0.000 LMT H71 H . 0.000 LMT H82 H . 0.000 LMT H81 H . 0.000 LMT H92 H . 0.000 LMT H91 H . 0.000 LMT H102 H . 0.000 LMT H101 H . 0.000 LMT H112 H . 0.000 LMT H111 H . 0.000 LMT H123 H . 0.000 LMT H122 H . 0.000 LMT H121 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type LMT C1* C2* single LMT C1* O1* single LMT C1* O5* single LMT C1* H1* single LMT C2* C3* single LMT C2* O2* single LMT C2* H2* single LMT C3* C4* single LMT C3* O3* single LMT C3* H3* single LMT C4* C5* single LMT C4* O4* single LMT C4* H4* single LMT C5* C6* single LMT C5* O5* single LMT C5* H5* single LMT C6* O6* single LMT C6* H6*2 single LMT C6* H6*1 single LMT O1* 'C4'' single LMT O2* H2O1 single LMT O3* H3O1 single LMT O4* H4O1 single LMT O6* H6* single LMT 'C1'' 'C2'' single LMT 'C1'' 'O1'' single LMT 'C1'' 'O5'' single LMT 'C1'' 'H1'' single LMT 'C2'' 'C3'' single LMT 'C2'' 'O2'' single LMT 'C2'' 'H2'' single LMT 'C3'' 'C4'' single LMT 'C3'' 'O3'' single LMT 'C3'' 'H3'' single LMT 'C4'' 'C5'' single LMT 'C4'' 'H4'' single LMT 'C5'' 'C6'' single LMT 'C5'' 'O5'' single LMT 'C5'' 'H5'' single LMT 'C6'' 'O6'' single LMT 'C6'' 'H6'2' single LMT 'C6'' 'H6'1' single LMT 'O1'' C1 single LMT 'O2'' H2O2 single LMT 'O3'' H3O2 single LMT 'O6'' 'H6'' single LMT C1 C2 single LMT C1 H12 single LMT C1 H11 single LMT C2 C3 single LMT C2 H22 single LMT C2 H21 single LMT C3 C4 single LMT C3 H32 single LMT C3 H31 single LMT C4 C5 single LMT C4 H42 single LMT C4 H41 single LMT C5 C6 single LMT C5 H52 single LMT C5 H51 single LMT C6 C7 single LMT C6 H62 single LMT C6 H61 single LMT C7 C8 single LMT C7 H72 single LMT C7 H71 single LMT C8 C9 single LMT C8 H82 single LMT C8 H81 single LMT C9 C10 single LMT C9 H92 single LMT C9 H91 single LMT C10 C11 single LMT C10 H102 single LMT C10 H101 single LMT C11 C12 single LMT C11 H112 single LMT C11 H111 single LMT C12 H123 single LMT C12 H122 single LMT C12 H121 single # data_comp_LNO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge LNO N N . 0.000 LNO CA C . 0.000 LNO C C . 0.000 LNO O O . 0.000 LNO CB C . 0.000 LNO CG C . 0.000 LNO CD1 C . 0.000 LNO CD2 C . 0.000 LNO N2 N . 0.000 LNO ON2 O . 0.000 LNO HN1 H . 0.000 LNO HN2 H . 0.000 LNO HA H . 0.000 LNO HB1 H . 0.000 LNO HB2 H . 0.000 LNO HG H . 0.000 LNO HD11 H . 0.000 LNO HD12 H . 0.000 LNO HD13 H . 0.000 LNO HD21 H . 0.000 LNO HD22 H . 0.000 LNO HD23 H . 0.000 LNO H_N2 H . 0.000 LNO 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 LNO N CA single LNO N HN1 single LNO N HN2 single LNO CA C single LNO CA CB single LNO CA HA single LNO C O double LNO C N2 single LNO CB CG single LNO CB HB1 single LNO CB HB2 single LNO CG CD1 single LNO CG CD2 single LNO CG HG single LNO CD1 HD11 single LNO CD1 HD12 single LNO CD1 HD13 single LNO CD2 HD21 single LNO CD2 HD22 single LNO CD2 HD23 single LNO N2 ON2 single LNO N2 H_N2 single LNO ON2 HO2 single # data_comp_LOF # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge LOF C1 C . 0.000 LOF O1 O . 0.000 LOF O2 O . 0.000 LOF C2 C . 0.000 LOF O3 O . 0.000 LOF C3 C . 0.000 LOF 'C1'' C . 0.000 LOF 'C2'' C . 0.000 LOF 'C3'' C . 0.000 LOF 'C4'' C . 0.000 LOF 'C5'' C . 0.000 LOF 'C6'' C . 0.000 LOF HO2 H . 0.000 LOF HO3 H . 0.000 LOF H2 H . 0.000 LOF H31 H . 0.000 LOF H32 H . 0.000 LOF 'H2'' H . 0.000 LOF 'H3'' H . 0.000 LOF 'H4'' H . 0.000 LOF 'H5'' H . 0.000 LOF '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 LOF C1 C2 single LOF C1 O1 double LOF C1 O2 single LOF O2 HO2 single LOF C2 C3 single LOF C2 O3 single LOF C2 H2 single LOF O3 HO3 single LOF C3 'C1'' single LOF C3 H31 single LOF C3 H32 single LOF 'C1'' 'C2'' double LOF 'C1'' 'C6'' single LOF 'C2'' 'C3'' single LOF 'C2'' 'H2'' single LOF 'C3'' 'C4'' double LOF 'C3'' 'H3'' single LOF 'C4'' 'C5'' single LOF 'C4'' 'H4'' single LOF 'C5'' 'C6'' double LOF 'C5'' 'H5'' single LOF 'C6'' 'H6'' single # data_comp_LOL # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge LOL CD1 C . 0.000 LOL CD2 C . 0.000 LOL CG C . 0.000 LOL CB C . 0.000 LOL N N . 0.000 LOL CA C . 0.000 LOL C C . 0.000 LOL O O . 0.000 LOL HD11 H . 0.000 LOL HD12 H . 0.000 LOL HD13 H . 0.000 LOL HD21 H . 0.000 LOL HD22 H . 0.000 LOL HD23 H . 0.000 LOL HG H . 0.000 LOL HB1 H . 0.000 LOL HB2 H . 0.000 LOL HN1 H . 0.000 LOL HN2 H . 0.000 LOL HA H . 0.000 LOL H1 H . 0.000 LOL H2 H . 0.000 LOL 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 LOL CD1 CG single LOL CD1 HD11 single LOL CD1 HD12 single LOL CD1 HD13 single LOL CD2 CG single LOL CD2 HD21 single LOL CD2 HD22 single LOL CD2 HD23 single LOL CG CB single LOL CG HG single LOL CB CA single LOL CB HB1 single LOL CB HB2 single LOL N CA single LOL N HN1 single LOL N HN2 single LOL CA C single LOL CA HA single LOL C O single LOL C H1 single LOL C H2 single LOL O HO single # data_comp_LOM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge LOM C1 C . 0.000 LOM N1 N . 0.000 LOM C2 C . 0.000 LOM C3 C . 0.000 LOM S1 S . 0.000 LOM H1 H . 0.000 LOM H2 H . 0.000 LOM H3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type LOM C1 N1 double LOM C1 S1 single LOM C1 H1 single LOM N1 C2 single LOM C2 C3 double LOM C2 H2 single LOM C3 S1 single LOM C3 H3 single # data_comp_LOV # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge LOV CD1 C . 0.000 LOV CD2 C . 0.000 LOV C1G C . 0.000 LOV C1B C . 0.000 LOV C1A C . 0.000 LOV CS C . 0.000 LOV N N . 0.000 LOV OS O . 0.000 LOV CT C . 0.000 LOV CA C . 0.000 LOV CB C . 0.000 LOV CG1 C . 0.000 LOV CG2 C . 0.000 LOV C C . 0.000 LOV O O . 0.000 LOV OXT O . 0.000 LOV HD11 H . 0.000 LOV HD12 H . 0.000 LOV HD13 H . 0.000 LOV HD21 H . 0.000 LOV HD22 H . 0.000 LOV HD23 H . 0.000 LOV H1G H . 0.000 LOV H1B1 H . 0.000 LOV H1B2 H . 0.000 LOV H1A H . 0.000 LOV HS1 H . 0.000 LOV HN1 H . 0.000 LOV HN2 H . 0.000 LOV HOS H . 0.000 LOV HT1 H . 0.000 LOV HT2 H . 0.000 LOV HA H . 0.000 LOV HB H . 0.000 LOV HG11 H . 0.000 LOV HG12 H . 0.000 LOV HG13 H . 0.000 LOV HG21 H . 0.000 LOV HG22 H . 0.000 LOV HG23 H . 0.000 LOV 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 LOV CD1 C1G single LOV CD1 HD11 single LOV CD1 HD12 single LOV CD1 HD13 single LOV CD2 C1G single LOV CD2 HD21 single LOV CD2 HD22 single LOV CD2 HD23 single LOV C1G C1B single LOV C1G H1G single LOV C1B C1A single LOV C1B H1B1 single LOV C1B H1B2 single LOV C1A CS single LOV C1A N single LOV C1A H1A single LOV CS CT single LOV CS OS single LOV CS HS1 single LOV N HN1 single LOV N HN2 single LOV OS HOS single LOV CT CA single LOV CT HT1 single LOV CT HT2 single LOV CA CB single LOV CA C single LOV CA HA single LOV CB CG1 single LOV CB CG2 single LOV CB HB single LOV CG1 HG11 single LOV CG1 HG12 single LOV CG1 HG13 single LOV CG2 HG21 single LOV CG2 HG22 single LOV CG2 HG23 single LOV C O double LOV C OXT single LOV OXT HXT single # data_comp_LP1 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge LP1 C1 C . 0.000 LP1 C2 C . 0.000 LP1 C7 C . 0.000 LP1 C8 C . 0.000 LP1 C9 C . 0.000 LP1 C10 C . 0.000 LP1 C11 C . 0.000 LP1 C12 C . 0.000 LP1 C13 C . 0.000 LP1 C14 C . 0.000 LP1 C15 C . 0.000 LP1 C16 C . 0.000 LP1 C20 C . 0.000 LP1 C21 C . 0.000 LP1 C24 C . 0.000 LP1 N26 N . 0.000 LP1 C27 C . 0.000 LP1 C30 C . 0.000 LP1 C31 C . 0.000 LP1 C32 C . 0.000 LP1 C33 C . 0.000 LP1 C35 C . 0.000 LP1 O3 O . 0.000 LP1 N4 N . 0.000 LP1 C5 C . 0.000 LP1 C6 C . 0.000 LP1 C17 C . 0.000 LP1 O18 O . 0.000 LP1 N19 N . 0.000 LP1 O22 O . 0.000 LP1 C23 C . 0.000 LP1 C25 C . 0.000 LP1 C28 C . 0.000 LP1 C29 C . 0.000 LP1 O34 O . 0.000 LP1 O36 O . 0.000 LP1 N37 N . 0.000 LP1 C38 C . 0.000 LP1 C39 C . 0.000 LP1 C40 C . 0.000 LP1 C41 C . 0.000 LP1 O42 O . 0.000 LP1 N43 N . 0.000 LP1 C44 C . 0.000 LP1 C45 C . 0.000 LP1 C46 C . 0.000 LP1 C47 C . 0.000 LP1 C48 C . 0.000 LP1 C49 C . 0.000 LP1 C50 C . 0.000 LP1 C51 C . 0.000 LP1 C52 C . 0.000 LP1 C53 C . 0.000 LP1 C54 C . 0.000 LP1 C55 C . 0.000 LP1 C56 C . 0.000 LP1 O57 O . 0.000 LP1 N58 N . 0.000 LP1 H11 H . 0.000 LP1 H12 H . 0.000 LP1 H13 H . 0.000 LP1 H20 H . 0.000 LP1 H241 H . 0.000 LP1 H242 H . 0.000 LP1 H243 H . 0.000 LP1 HNQ H . 0.000 LP1 H27 H . 0.000 LP1 H301 H . 0.000 LP1 H302 H . 0.000 LP1 H303 H . 0.000 LP1 H311 H . 0.000 LP1 H312 H . 0.000 LP1 H313 H . 0.000 LP1 H32 H . 0.000 LP1 H331 H . 0.000 LP1 H332 H . 0.000 LP1 HN4 H . 0.000 LP1 H5 H . 0.000 LP1 H61 H . 0.000 LP1 H62 H . 0.000 LP1 HNJ H . 0.000 LP1 H23 H . 0.000 LP1 H251 H . 0.000 LP1 H252 H . 0.000 LP1 H253 H . 0.000 LP1 H281 H . 0.000 LP1 H282 H . 0.000 LP1 H29 H . 0.000 LP1 HOY H . 0.000 LP1 HN7 H . 0.000 LP1 H38 H . 0.000 LP1 H391 H . 0.000 LP1 H392 H . 0.000 LP1 H401 H . 0.000 LP1 H402 H . 0.000 LP1 H403 H . 0.000 LP1 HN3 H . 0.000 LP1 H44 H . 0.000 LP1 H451 H . 0.000 LP1 H452 H . 0.000 LP1 HN1 H . 0.000 LP1 HN2 H . 0.000 LP1 H8 H . 0.000 LP1 H9 H . 0.000 LP1 H10 H . 0.000 LP1 H_13 H . 0.000 LP1 H14 H . 0.000 LP1 H15 H . 0.000 LP1 H16 H . 0.000 LP1 H47 H . 0.000 LP1 H48 H . 0.000 LP1 H49 H . 0.000 LP1 H52 H . 0.000 LP1 H53 H . 0.000 LP1 H54 H . 0.000 LP1 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 LP1 C1 C2 single LP1 C1 H11 single LP1 C1 H12 single LP1 C1 H13 single LP1 C2 O3 double LP1 C2 N4 single LP1 C7 C8 double LP1 C7 C11 single LP1 C7 C6 single LP1 C8 C9 single LP1 C8 H8 single LP1 C9 C10 double LP1 C9 H9 single LP1 C10 C12 single LP1 C10 H10 single LP1 C11 C12 double LP1 C11 C13 single LP1 C12 C14 single LP1 C13 C15 double LP1 C13 H_13 single LP1 C14 C16 double LP1 C14 H14 single LP1 C15 C16 single LP1 C15 H15 single LP1 C16 H16 single LP1 C20 C21 single LP1 C20 N19 single LP1 C20 C23 single LP1 C20 H20 single LP1 C21 N26 single LP1 C21 O22 double LP1 C24 C23 single LP1 C24 H241 single LP1 C24 H242 single LP1 C24 H243 single LP1 N26 C27 single LP1 N26 HNQ single LP1 C27 C32 single LP1 C27 C28 single LP1 C27 H27 single LP1 C30 C29 single LP1 C30 H301 single LP1 C30 H302 single LP1 C30 H303 single LP1 C31 C29 single LP1 C31 H311 single LP1 C31 H312 single LP1 C31 H313 single LP1 C32 C33 single LP1 C32 O34 single LP1 C32 H32 single LP1 C33 C35 single LP1 C33 H331 single LP1 C33 H332 single LP1 C35 O36 double LP1 C35 N37 single LP1 N4 C5 single LP1 N4 HN4 single LP1 C5 C6 single LP1 C5 C17 single LP1 C5 H5 single LP1 C6 H61 single LP1 C6 H62 single LP1 C17 O18 double LP1 C17 N19 single LP1 N19 HNJ single LP1 C23 C25 single LP1 C23 H23 single LP1 C25 H251 single LP1 C25 H252 single LP1 C25 H253 single LP1 C28 C29 single LP1 C28 H281 single LP1 C28 H282 single LP1 C29 H29 single LP1 O34 HOY single LP1 N37 C38 single LP1 N37 HN7 single LP1 C38 C39 single LP1 C38 C41 single LP1 C38 H38 single LP1 C39 C40 single LP1 C39 H391 single LP1 C39 H392 single LP1 C40 H401 single LP1 C40 H402 single LP1 C40 H403 single LP1 C41 O42 double LP1 C41 N43 single LP1 N43 C44 single LP1 N43 HN3 single LP1 C44 C45 single LP1 C44 C56 single LP1 C44 H44 single LP1 C45 C46 single LP1 C45 H451 single LP1 C45 H452 single LP1 C46 C47 double LP1 C46 C50 single LP1 C47 C48 single LP1 C47 H47 single LP1 C48 C49 double LP1 C48 H48 single LP1 C49 C51 single LP1 C49 H49 single LP1 C50 C51 double LP1 C50 C52 single LP1 C51 C53 single LP1 C52 C54 double LP1 C52 H52 single LP1 C53 C55 double LP1 C53 H53 single LP1 C54 C55 single LP1 C54 H54 single LP1 C55 H55 single LP1 C56 O57 double LP1 C56 N58 single LP1 N58 HN1 single LP1 N58 HN2 single # data_comp_LP2 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge LP2 C1 C . 0.000 LP2 C2 C . 0.000 LP2 O3 O . 0.000 LP2 N4 N . 0.000 LP2 C5 C . 0.000 LP2 C6 C . 0.000 LP2 C7 C . 0.000 LP2 C8 C . 0.000 LP2 C9 C . 0.000 LP2 C10 C . 0.000 LP2 C11 C . 0.000 LP2 C12 C . 0.000 LP2 C13 C . 0.000 LP2 C14 C . 0.000 LP2 C15 C . 0.000 LP2 C16 C . 0.000 LP2 C17 C . 0.000 LP2 O18 O . 0.000 LP2 N19 N . 0.000 LP2 C20 C . 0.000 LP2 C21 C . 0.000 LP2 O22 O . 0.000 LP2 C23 C . 0.000 LP2 C24 C . 0.000 LP2 C25 C . 0.000 LP2 N26 N . 0.000 LP2 C27 C . 0.000 LP2 C28 C . 0.000 LP2 C29 C . 0.000 LP2 C30 C . 0.000 LP2 C31 C . 0.000 LP2 C32 C . 0.000 LP2 C33 C . 0.000 LP2 O34 O . 0.000 LP2 C35 C . 0.000 LP2 O36 O . 0.000 LP2 N37 N . 0.000 LP2 C38 C . 0.000 LP2 C39 C . 0.000 LP2 C40 C . 0.000 LP2 C41 C . 0.000 LP2 O42 O . 0.000 LP2 N43 N . 0.000 LP2 C44 C . 0.000 LP2 C45 C . 0.000 LP2 C46 C . 0.000 LP2 C47 C . 0.000 LP2 C48 C . 0.000 LP2 C49 C . 0.000 LP2 C50 C . 0.000 LP2 C51 C . 0.000 LP2 C52 C . 0.000 LP2 C53 C . 0.000 LP2 C54 C . 0.000 LP2 C55 C . 0.000 LP2 C56 C . 0.000 LP2 O57 O . 0.000 LP2 N58 N . 0.000 LP2 H11 H . 0.000 LP2 H12 H . 0.000 LP2 H13 H . 0.000 LP2 HN4 H . 0.000 LP2 H5 H . 0.000 LP2 H61 H . 0.000 LP2 H62 H . 0.000 LP2 H8 H . 0.000 LP2 H9 H . 0.000 LP2 H10 H . 0.000 LP2 H_13 H . 0.000 LP2 H14 H . 0.000 LP2 H15 H . 0.000 LP2 H16 H . 0.000 LP2 HNJ H . 0.000 LP2 H20 H . 0.000 LP2 H23 H . 0.000 LP2 H241 H . 0.000 LP2 H242 H . 0.000 LP2 H243 H . 0.000 LP2 H251 H . 0.000 LP2 H252 H . 0.000 LP2 H253 H . 0.000 LP2 HNQ H . 0.000 LP2 H27 H . 0.000 LP2 H281 H . 0.000 LP2 H282 H . 0.000 LP2 H29 H . 0.000 LP2 H301 H . 0.000 LP2 H302 H . 0.000 LP2 H303 H . 0.000 LP2 H311 H . 0.000 LP2 H312 H . 0.000 LP2 H313 H . 0.000 LP2 H32 H . 0.000 LP2 H331 H . 0.000 LP2 H332 H . 0.000 LP2 HOY H . 0.000 LP2 HN7 H . 0.000 LP2 H38 H . 0.000 LP2 H391 H . 0.000 LP2 H392 H . 0.000 LP2 H401 H . 0.000 LP2 H402 H . 0.000 LP2 H403 H . 0.000 LP2 HN3 H . 0.000 LP2 H44 H . 0.000 LP2 H451 H . 0.000 LP2 H452 H . 0.000 LP2 H47 H . 0.000 LP2 H48 H . 0.000 LP2 H49 H . 0.000 LP2 H52 H . 0.000 LP2 H53 H . 0.000 LP2 H54 H . 0.000 LP2 H55 H . 0.000 LP2 HN1 H . 0.000 LP2 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 LP2 C1 C2 single LP2 C1 H11 single LP2 C1 H12 single LP2 C1 H13 single LP2 C2 O3 double LP2 C2 N4 single LP2 N4 C5 single LP2 N4 HN4 single LP2 C5 C6 single LP2 C5 C17 single LP2 C5 H5 single LP2 C6 C7 single LP2 C6 H61 single LP2 C6 H62 single LP2 C7 C8 double LP2 C7 C11 single LP2 C8 C9 single LP2 C8 H8 single LP2 C9 C10 double LP2 C9 H9 single LP2 C10 C12 single LP2 C10 H10 single LP2 C11 C12 double LP2 C11 C13 single LP2 C12 C14 single LP2 C13 C15 double LP2 C13 H_13 single LP2 C14 C16 double LP2 C14 H14 single LP2 C15 C16 single LP2 C15 H15 single LP2 C16 H16 single LP2 C17 O18 double LP2 C17 N19 single LP2 N19 C20 single LP2 N19 HNJ single LP2 C20 C21 single LP2 C20 C23 single LP2 C20 H20 single LP2 C21 O22 double LP2 C21 N26 single LP2 C23 C24 single LP2 C23 C25 single LP2 C23 H23 single LP2 C24 H241 single LP2 C24 H242 single LP2 C24 H243 single LP2 C25 H251 single LP2 C25 H252 single LP2 C25 H253 single LP2 N26 C27 single LP2 N26 HNQ single LP2 C27 C28 single LP2 C27 C32 single LP2 C27 H27 single LP2 C28 C29 single LP2 C28 H281 single LP2 C28 H282 single LP2 C29 C30 single LP2 C29 C31 single LP2 C29 H29 single LP2 C30 H301 single LP2 C30 H302 single LP2 C30 H303 single LP2 C31 H311 single LP2 C31 H312 single LP2 C31 H313 single LP2 C32 C33 single LP2 C32 O34 single LP2 C32 H32 single LP2 C33 C35 single LP2 C33 H331 single LP2 C33 H332 single LP2 O34 HOY single LP2 C35 O36 double LP2 C35 N37 single LP2 N37 C38 single LP2 N37 HN7 single LP2 C38 C39 single LP2 C38 C41 single LP2 C38 H38 single LP2 C39 C40 single LP2 C39 H391 single LP2 C39 H392 single LP2 C40 H401 single LP2 C40 H402 single LP2 C40 H403 single LP2 C41 O42 double LP2 C41 N43 single LP2 N43 C44 single LP2 N43 HN3 single LP2 C44 C45 single LP2 C44 C56 single LP2 C44 H44 single LP2 C45 C46 single LP2 C45 H451 single LP2 C45 H452 single LP2 C46 C47 double LP2 C46 C50 single LP2 C47 C48 single LP2 C47 H47 single LP2 C48 C49 double LP2 C48 H48 single LP2 C49 C51 single LP2 C49 H49 single LP2 C50 C51 double LP2 C50 C52 single LP2 C51 C53 single LP2 C52 C54 double LP2 C52 H52 single LP2 C53 C55 double LP2 C53 H53 single LP2 C54 C55 single LP2 C54 H54 single LP2 C55 H55 single LP2 C56 O57 double LP2 C56 N58 single LP2 N58 HN1 single LP2 N58 HN2 single # data_comp_LPA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge LPA O1 O . 0.000 LPA O2 O . 0.000 LPA C1 C . 0.000 LPA C2 C . 0.000 LPA C3 C . 0.000 LPA C4 C . 0.000 LPA C5 C . 0.000 LPA C6 C . 0.000 LPA C7 C . 0.000 LPA C8 C . 0.000 LPA S8 S . 0.000 LPA S6 S . 0.000 LPA HO2 H . 0.000 LPA H21 H . 0.000 LPA H22 H . 0.000 LPA H31 H . 0.000 LPA H32 H . 0.000 LPA H41 H . 0.000 LPA H42 H . 0.000 LPA H51 H . 0.000 LPA H52 H . 0.000 LPA H6 H . 0.000 LPA H71 H . 0.000 LPA H72 H . 0.000 LPA H81 H . 0.000 LPA 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 LPA O1 C1 double LPA O2 C1 single LPA O2 HO2 single LPA C1 C2 single LPA C2 C3 single LPA C2 H21 single LPA C2 H22 single LPA C3 C4 single LPA C3 H31 single LPA C3 H32 single LPA C4 C5 single LPA C4 H41 single LPA C4 H42 single LPA C5 C6 single LPA C5 H51 single LPA C5 H52 single LPA C6 C7 single LPA C6 S6 single LPA C6 H6 single LPA C7 C8 single LPA C7 H71 single LPA C7 H72 single LPA C8 S8 single LPA C8 H81 single LPA C8 H82 single LPA S8 S6 single # data_comp_LPC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge LPC C0A C . 0.000 LPC C0B C . 0.000 LPC C0C C . 0.000 LPC N1 N . 1.000 LPC C2 C . 0.000 LPC C3 C . 0.000 LPC O4 O . 0.000 LPC P5 P . 0.000 LPC O5A O . 0.000 LPC O5B O . 0.000 LPC O6 O . 0.000 LPC C7 C . 0.000 LPC C8 C . 0.000 LPC O8 O . 0.000 LPC C9 C . 0.000 LPC OQ1 O . 0.000 LPC OQ2 O . 0.000 LPC CA C . 0.000 LPC CB C . 0.000 LPC CC C . 0.000 LPC CD C . 0.000 LPC CE C . 0.000 LPC CF C . 0.000 LPC CG C . 0.000 LPC CH C . 0.000 LPC CI C . 0.000 LPC CJ C . 0.000 LPC CK C . 0.000 LPC CL C . 0.000 LPC CM C . 0.000 LPC CN C . 0.000 LPC H0A1 H . 0.000 LPC H0A2 H . 0.000 LPC H0A3 H . 0.000 LPC H0B1 H . 0.000 LPC H0B2 H . 0.000 LPC H0B3 H . 0.000 LPC H0C1 H . 0.000 LPC H0C2 H . 0.000 LPC H0C3 H . 0.000 LPC H21 H . 0.000 LPC H22 H . 0.000 LPC H31 H . 0.000 LPC H32 H . 0.000 LPC AHO5 H . 0.000 LPC H71 H . 0.000 LPC H72 H . 0.000 LPC H8 H . 0.000 LPC HO8 H . 0.000 LPC H91 H . 0.000 LPC H92 H . 0.000 LPC HB1 H . 0.000 LPC HB2 H . 0.000 LPC HC1 H . 0.000 LPC HC2 H . 0.000 LPC HD1 H . 0.000 LPC HD2 H . 0.000 LPC HE1 H . 0.000 LPC HE2 H . 0.000 LPC HF1 H . 0.000 LPC HF2 H . 0.000 LPC HG1 H . 0.000 LPC HG2 H . 0.000 LPC HH1 H . 0.000 LPC HH2 H . 0.000 LPC HI1 H . 0.000 LPC HI2 H . 0.000 LPC HJ1 H . 0.000 LPC HJ2 H . 0.000 LPC HK1 H . 0.000 LPC HK2 H . 0.000 LPC HL1 H . 0.000 LPC HL2 H . 0.000 LPC HM1 H . 0.000 LPC HM2 H . 0.000 LPC HN1 H . 0.000 LPC HN2 H . 0.000 LPC 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 LPC C0A N1 single LPC C0A H0A1 single LPC C0A H0A2 single LPC C0A H0A3 single LPC C0B N1 single LPC C0B H0B1 single LPC C0B H0B2 single LPC C0B H0B3 single LPC C0C N1 single LPC C0C H0C1 single LPC C0C H0C2 single LPC C0C H0C3 single LPC N1 C2 single LPC C2 C3 single LPC C2 H21 single LPC C2 H22 single LPC C3 O4 single LPC C3 H31 single LPC C3 H32 single LPC O4 P5 single LPC P5 O5A single LPC P5 O5B double LPC P5 O6 single LPC O5A AHO5 single LPC O6 C7 single LPC C7 C8 single LPC C7 H71 single LPC C7 H72 single LPC C8 O8 single LPC C8 C9 single LPC C8 H8 single LPC O8 HO8 single LPC C9 OQ2 single LPC C9 H91 single LPC C9 H92 single LPC OQ1 CA double LPC OQ2 CA single LPC CA CB single LPC CB CC single LPC CB HB1 single LPC CB HB2 single LPC CC CD single LPC CC HC1 single LPC CC HC2 single LPC CD CE single LPC CD HD1 single LPC CD HD2 single LPC CE CF single LPC CE HE1 single LPC CE HE2 single LPC CF CG single LPC CF HF1 single LPC CF HF2 single LPC CG CH single LPC CG HG1 single LPC CG HG2 single LPC CH CI single LPC CH HH1 single LPC CH HH2 single LPC CI CJ single LPC CI HI1 single LPC CI HI2 single LPC CJ CK single LPC CJ HJ1 single LPC CJ HJ2 single LPC CK CL single LPC CK HK1 single LPC CK HK2 single LPC CL CM single LPC CL HL1 single LPC CL HL2 single LPC CM CN single LPC CM HM1 single LPC CM HM2 single LPC CN HN1 single LPC CN HN2 single LPC CN HN3 single # data_comp_LPF # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge LPF C1 C . 0.000 LPF F11 F . 0.000 LPF F12 F . 0.000 LPF F13 F . 0.000 LPF C2 C . 0.000 LPF O2 O . 0.000 LPF C3 C . 0.000 LPF C4 C . 0.000 LPF CP1 C . 0.000 LPF CP2 C . 0.000 LPF CP3 C . 0.000 LPF CP4 C . 0.000 LPF CP5 C . 0.000 LPF CP6 C . 0.000 LPF N3 N . 0.000 LPF CN1 C . 0.000 LPF ON1 O . 0.000 LPF CN2 C . 0.000 LPF NL1 N . 0.000 LPF CL1 C . 0.000 LPF OL1 O . 0.000 LPF CL2 C . 0.000 LPF CA1 C . 0.000 LPF CA2 C . 0.000 LPF CA3 C . 0.000 LPF CA4 C . 0.000 LPF H3 H . 0.000 LPF H41 H . 0.000 LPF H42 H . 0.000 LPF HP2 H . 0.000 LPF HP3 H . 0.000 LPF HP4 H . 0.000 LPF HP5 H . 0.000 LPF HP6 H . 0.000 LPF HN3 H . 0.000 LPF HN2 H . 0.000 LPF HL1 H . 0.000 LPF HL21 H . 0.000 LPF HL22 H . 0.000 LPF HL23 H . 0.000 LPF HA11 H . 0.000 LPF HA12 H . 0.000 LPF HA2 H . 0.000 LPF HA31 H . 0.000 LPF HA32 H . 0.000 LPF HA33 H . 0.000 LPF HA41 H . 0.000 LPF HA42 H . 0.000 LPF HA43 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type LPF C1 F11 single LPF C1 F12 single LPF C1 F13 single LPF C1 C2 single LPF C2 O2 double LPF C2 C3 single LPF C3 C4 single LPF C3 N3 single LPF C3 H3 single LPF C4 CP1 single LPF C4 H41 single LPF C4 H42 single LPF CP1 CP2 double LPF CP1 CP6 single LPF CP2 CP3 single LPF CP2 HP2 single LPF CP3 CP4 double LPF CP3 HP3 single LPF CP4 CP5 single LPF CP4 HP4 single LPF CP5 CP6 double LPF CP5 HP5 single LPF CP6 HP6 single LPF N3 CN1 single LPF N3 HN3 single LPF CN1 ON1 double LPF CN1 CN2 single LPF CN2 NL1 single LPF CN2 CA1 single LPF CN2 HN2 single LPF NL1 CL1 single LPF NL1 HL1 single LPF CL1 OL1 double LPF CL1 CL2 single LPF CL2 HL21 single LPF CL2 HL22 single LPF CL2 HL23 single LPF CA1 CA2 single LPF CA1 HA11 single LPF CA1 HA12 single LPF CA2 CA3 single LPF CA2 CA4 single LPF CA2 HA2 single LPF CA3 HA31 single LPF CA3 HA32 single LPF CA3 HA33 single LPF CA4 HA41 single LPF CA4 HA42 single LPF CA4 HA43 single # data_comp_LPL # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge LPL N N . 0.000 LPL CA C . 0.000 LPL CB C . 0.000 LPL CG C . 0.000 LPL CD1 C . 0.000 LPL CD2 C . 0.000 LPL CH C . 0.000 LPL OH O . 0.000 LPL CM C . 0.000 LPL CA1 C . 0.000 LPL CB1 C . 0.000 LPL CG1 C . 0.000 LPL CD3 C . 0.000 LPL CD4 C . 0.000 LPL C C . 0.000 LPL O O . 0.000 LPL OXT O . 0.000 LPL HN1 H . 0.000 LPL HN2 H . 0.000 LPL HA H . 0.000 LPL HB1 H . 0.000 LPL HB2 H . 0.000 LPL HG H . 0.000 LPL HD11 H . 0.000 LPL HD12 H . 0.000 LPL HD13 H . 0.000 LPL HD21 H . 0.000 LPL HD22 H . 0.000 LPL HD23 H . 0.000 LPL HH H . 0.000 LPL HO H . 0.000 LPL HM1 H . 0.000 LPL HM2 H . 0.000 LPL HA1 H . 0.000 LPL HB11 H . 0.000 LPL HB12 H . 0.000 LPL HG1 H . 0.000 LPL HD31 H . 0.000 LPL HD32 H . 0.000 LPL HD33 H . 0.000 LPL HD41 H . 0.000 LPL HD42 H . 0.000 LPL HD43 H . 0.000 LPL 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 LPL N CA single LPL N HN1 single LPL N HN2 single LPL CA CB single LPL CA CH single LPL CA HA single LPL CB CG single LPL CB HB1 single LPL CB HB2 single LPL CG CD1 single LPL CG CD2 single LPL CG HG single LPL CD1 HD11 single LPL CD1 HD12 single LPL CD1 HD13 single LPL CD2 HD21 single LPL CD2 HD22 single LPL CD2 HD23 single LPL CH CM single LPL CH OH single LPL CH HH single LPL OH HO single LPL CM CA1 single LPL CM HM1 single LPL CM HM2 single LPL CA1 CB1 single LPL CA1 C single LPL CA1 HA1 single LPL CB1 CG1 single LPL CB1 HB11 single LPL CB1 HB12 single LPL CG1 CD3 single LPL CG1 CD4 single LPL CG1 HG1 single LPL CD3 HD31 single LPL CD3 HD32 single LPL CD3 HD33 single LPL CD4 HD41 single LPL CD4 HD42 single LPL CD4 HD43 single LPL C O double LPL C OXT single LPL OXT HXT single # data_comp_LPM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge LPM C1 C . 0.000 LPM O O . 0.000 LPM N N . 0.000 LPM C2 C . 0.000 LPM C3 C . 0.000 LPM C4 C . 0.000 LPM C5 C . 0.000 LPM C6 C . 0.000 LPM S6 S . 0.000 LPM C7 C . 0.000 LPM C8 C . 0.000 LPM S8 S . 0.000 LPM HN1 H . 0.000 LPM HN2 H . 0.000 LPM H21 H . 0.000 LPM H22 H . 0.000 LPM H31 H . 0.000 LPM H32 H . 0.000 LPM H41 H . 0.000 LPM H42 H . 0.000 LPM H51 H . 0.000 LPM H52 H . 0.000 LPM H6 H . 0.000 LPM HS6 H . 0.000 LPM H71 H . 0.000 LPM H72 H . 0.000 LPM H81 H . 0.000 LPM H82 H . 0.000 LPM HS8 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type LPM C1 C2 single LPM C1 N single LPM C1 O double LPM N HN1 single LPM N HN2 single LPM C2 C3 single LPM C2 H21 single LPM C2 H22 single LPM C3 C4 single LPM C3 H31 single LPM C3 H32 single LPM C4 C5 single LPM C4 H41 single LPM C4 H42 single LPM C5 C6 single LPM C5 H51 single LPM C5 H52 single LPM C6 C7 single LPM C6 S6 single LPM C6 H6 single LPM S6 HS6 single LPM C7 C8 single LPM C7 H71 single LPM C7 H72 single LPM C8 S8 single LPM C8 H81 single LPM C8 H82 single LPM S8 HS8 single # data_comp_LTA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge LTA N N . 0.000 LTA CA C . 0.000 LTA CB C . 0.000 LTA CG C . 0.000 LTA CD C . 0.000 LTA CE C . 0.000 LTA NZ N . 0.000 LTA C C . 0.000 LTA O O . 0.000 LTA C2 C . 0.000 LTA C1 C . 0.000 LTA O1 O . 0.000 LTA O2 O . 0.000 LTA C9 C . 0.000 LTA C10 C . 0.000 LTA HO H . 0.000 LTA H H . 0.000 LTA HA H . 0.000 LTA HN1 H . 0.000 LTA HN2 H . 0.000 LTA HB1 H . 0.000 LTA HB2 H . 0.000 LTA HG1 H . 0.000 LTA HG2 H . 0.000 LTA HD1 H . 0.000 LTA HD2 H . 0.000 LTA HE1 H . 0.000 LTA HE2 H . 0.000 LTA HZ1 H . 0.000 LTA HZ2 H . 0.000 LTA H21 H . 0.000 LTA H22 H . 0.000 LTA H91 H . 0.000 LTA H92 H . 0.000 LTA H101 H . 0.000 LTA H102 H . 0.000 LTA 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 LTA N CA single LTA N HN1 single LTA N HN2 single LTA CA C single LTA CA CB single LTA CA HA single LTA CB CG single LTA CB HB1 single LTA CB HB2 single LTA CG CD single LTA CG HG1 single LTA CG HG2 single LTA CD CE single LTA CD HD1 single LTA CD HD2 single LTA CE NZ single LTA CE HE1 single LTA CE HE2 single LTA NZ HZ1 single LTA NZ HZ2 single LTA C C2 single LTA C O single LTA C H single LTA O HO single LTA C2 C1 single LTA C2 H21 single LTA C2 H22 single LTA C1 O1 double LTA C1 O2 single LTA O2 C9 single LTA C9 C10 single LTA C9 H91 single LTA C9 H92 single LTA C10 H101 single LTA C10 H102 single LTA C10 H103 single # data_comp_LTR # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge LTR N N . 0.000 LTR CA C . 0.000 LTR C C . 0.000 LTR O O . 0.000 LTR CB C . 0.000 LTR CG C . 0.000 LTR CD1 C . 0.000 LTR CD2 C . 0.000 LTR NE1 N . 0.000 LTR CE2 C . 0.000 LTR CE3 C . 0.000 LTR CZ2 C . 0.000 LTR CZ3 C . 0.000 LTR CH2 C . 0.000 LTR OXT O . 0.000 LTR H H . 0.000 LTR HN2 H . 0.000 LTR HA H . 0.000 LTR HB1 H . 0.000 LTR HB2 H . 0.000 LTR HD1 H . 0.000 LTR HE1 H . 0.000 LTR HE3 H . 0.000 LTR HZ2 H . 0.000 LTR HZ3 H . 0.000 LTR HH2 H . 0.000 LTR 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 LTR N CA single LTR N H single LTR N HN2 single LTR CA C single LTR CA CB single LTR CA HA single LTR C O double LTR C OXT single LTR CB CG single LTR CB HB1 single LTR CB HB2 single LTR CG CD1 double LTR CG CD2 single LTR CD1 NE1 single LTR CD1 HD1 single LTR CD2 CE2 double LTR CD2 CE3 single LTR NE1 CE2 single LTR NE1 HE1 single LTR CE2 CZ2 single LTR CE3 CZ3 double LTR CE3 HE3 single LTR CZ2 CH2 double LTR CZ2 HZ2 single LTR CZ3 CH2 single LTR CZ3 HZ3 single LTR CH2 HH2 single LTR OXT HXT single # data_comp_LYC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge LYC C1 C . 0.000 LYC C2 C . 0.000 LYC C3 C . 0.000 LYC C4 C . 0.000 LYC C5 C . 0.000 LYC C6 C . 0.000 LYC C7 C . 0.000 LYC C8 C . 0.000 LYC C9 C . 0.000 LYC C10 C . 0.000 LYC C11 C . 0.000 LYC C12 C . 0.000 LYC C13 C . 0.000 LYC C14 C . 0.000 LYC C15 C . 0.000 LYC C16 C . 0.000 LYC C17 C . 0.000 LYC C18 C . 0.000 LYC C19 C . 0.000 LYC C20 C . 0.000 LYC C21 C . 0.000 LYC C50 C . 0.000 LYC C51 C . 0.000 LYC C52 C . 0.000 LYC C53 C . 0.000 LYC C54 C . 0.000 LYC C55 C . 0.000 LYC C56 C . 0.000 LYC C57 C . 0.000 LYC C58 C . 0.000 LYC C59 C . 0.000 LYC C60 C . 0.000 LYC C61 C . 0.000 LYC C62 C . 0.000 LYC C63 C . 0.000 LYC C64 C . 0.000 LYC C65 C . 0.000 LYC C66 C . 0.000 LYC C67 C . 0.000 LYC C68 C . 0.000 LYC H11 H . 0.000 LYC H12 H . 0.000 LYC H13 H . 0.000 LYC H31 H . 0.000 LYC H32 H . 0.000 LYC H33 H . 0.000 LYC H4 H . 0.000 LYC H51 H . 0.000 LYC H52 H . 0.000 LYC H61 H . 0.000 LYC H62 H . 0.000 LYC H81 H . 0.000 LYC H82 H . 0.000 LYC H83 H . 0.000 LYC H9 H . 0.000 LYC H10 H . 0.000 LYC H_11 H . 0.000 LYC H131 H . 0.000 LYC H132 H . 0.000 LYC H133 H . 0.000 LYC H14 H . 0.000 LYC H15 H . 0.000 LYC H16 H . 0.000 LYC H181 H . 0.000 LYC H182 H . 0.000 LYC H183 H . 0.000 LYC H19 H . 0.000 LYC H20 H . 0.000 LYC H21 H . 0.000 LYC H50 H . 0.000 LYC H521 H . 0.000 LYC H522 H . 0.000 LYC H523 H . 0.000 LYC H53 H . 0.000 LYC H54 H . 0.000 LYC H55 H . 0.000 LYC H571 H . 0.000 LYC H572 H . 0.000 LYC H573 H . 0.000 LYC H58 H . 0.000 LYC H59 H . 0.000 LYC H60 H . 0.000 LYC H621 H . 0.000 LYC H622 H . 0.000 LYC H623 H . 0.000 LYC H631 H . 0.000 LYC H632 H . 0.000 LYC H641 H . 0.000 LYC H642 H . 0.000 LYC H65 H . 0.000 LYC H671 H . 0.000 LYC H672 H . 0.000 LYC H673 H . 0.000 LYC H681 H . 0.000 LYC H682 H . 0.000 LYC H683 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type LYC C1 C2 single LYC C1 H11 single LYC C1 H12 single LYC C1 H13 single LYC C2 C3 single LYC C2 C4 double LYC C3 H31 single LYC C3 H32 single LYC C3 H33 single LYC C4 C5 single LYC C4 H4 single LYC C5 C6 single LYC C5 H51 single LYC C5 H52 single LYC C6 C7 single LYC C6 H61 single LYC C6 H62 single LYC C7 C8 single LYC C7 C9 double LYC C8 H81 single LYC C8 H82 single LYC C8 H83 single LYC C9 C10 single LYC C9 H9 single LYC C10 C11 double LYC C10 H10 single LYC C11 C12 single LYC C11 H_11 single LYC C12 C13 single LYC C12 C14 double LYC C13 H131 single LYC C13 H132 single LYC C13 H133 single LYC C14 C15 single LYC C14 H14 single LYC C15 C16 double LYC C15 H15 single LYC C16 C17 single LYC C16 H16 single LYC C17 C18 single LYC C17 C19 double LYC C18 H181 single LYC C18 H182 single LYC C18 H183 single LYC C19 C20 single LYC C19 H19 single LYC C20 C21 double LYC C20 H20 single LYC C21 C50 single LYC C21 H21 single LYC C50 C51 double LYC C50 H50 single LYC C51 C52 single LYC C51 C53 single LYC C52 H521 single LYC C52 H522 single LYC C52 H523 single LYC C53 C54 double LYC C53 H53 single LYC C54 C55 single LYC C54 H54 single LYC C55 C56 double LYC C55 H55 single LYC C56 C57 single LYC C56 C58 single LYC C57 H571 single LYC C57 H572 single LYC C57 H573 single LYC C58 C59 double LYC C58 H58 single LYC C59 C60 single LYC C59 H59 single LYC C60 C61 double LYC C60 H60 single LYC C61 C62 single LYC C61 C63 single LYC C62 H621 single LYC C62 H622 single LYC C62 H623 single LYC C63 C64 single LYC C63 H631 single LYC C63 H632 single LYC C64 C65 single LYC C64 H641 single LYC C64 H642 single LYC C65 C66 double LYC C65 H65 single LYC C66 C67 single LYC C66 C68 single LYC C67 H671 single LYC C67 H672 single LYC C67 H673 single LYC C68 H681 single LYC C68 H682 single LYC C68 H683 single # data_comp_LYM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge LYM N N . 0.000 LYM CA C . 0.000 LYM C C . 0.000 LYM O O . 0.000 LYM CB C . 0.000 LYM CG C . 0.000 LYM CD C . 0.000 LYM CE C . 0.000 LYM NZ N . 0.000 LYM CM C . 0.000 LYM HN1 H . 0.000 LYM HN2 H . 0.000 LYM HA H . 0.000 LYM HB1 H . 0.000 LYM HB2 H . 0.000 LYM HG1 H . 0.000 LYM HG2 H . 0.000 LYM HD1 H . 0.000 LYM HD2 H . 0.000 LYM HE1 H . 0.000 LYM HE2 H . 0.000 LYM HZ1 H . 0.000 LYM HZ2 H . 0.000 LYM HM1 H . 0.000 LYM HM2 H . 0.000 LYM 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 LYM N CA single LYM N HN1 single LYM N HN2 single LYM CA C single LYM CA CB single LYM CA HA single LYM C O double LYM C CM single LYM CB CG single LYM CB HB1 single LYM CB HB2 single LYM CG CD single LYM CG HG1 single LYM CG HG2 single LYM CD CE single LYM CD HD1 single LYM CD HD2 single LYM CE NZ single LYM CE HE1 single LYM CE HE2 single LYM NZ HZ1 single LYM NZ HZ2 single LYM CM HM1 single LYM CM HM2 single LYM CM HM3 single # data_comp_LYT # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge LYT C1 C . 0.000 LYT N N . 0.000 LYT C2 C . 0.000 LYT C3 C . 0.000 LYT C4 C . 0.000 LYT H11 H . 0.000 LYT H12 H . 0.000 LYT HN1 H . 0.000 LYT HN2 H . 0.000 LYT H21 H . 0.000 LYT H22 H . 0.000 LYT H31 H . 0.000 LYT H32 H . 0.000 LYT H41 H . 0.000 LYT H42 H . 0.000 LYT 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 LYT C1 C2 single LYT C1 N single LYT C1 H11 single LYT C1 H12 single LYT N HN1 single LYT N HN2 single LYT C2 C3 single LYT C2 H21 single LYT C2 H22 single LYT C3 C4 single LYT C3 H31 single LYT C3 H32 single LYT C4 H41 single LYT C4 H42 single LYT C4 H43 single # data_comp_LYW # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge LYW C1 C . 0.000 LYW N N . 0.000 LYW C C . 0.000 LYW O O . 0.000 LYW C2 C . 0.000 LYW C3 C . 0.000 LYW C4 C . 0.000 LYW C5 C . 0.000 LYW H1 H . 0.000 LYW HN1 H . 0.000 LYW HN2 H . 0.000 LYW H21 H . 0.000 LYW H22 H . 0.000 LYW H31 H . 0.000 LYW H32 H . 0.000 LYW H41 H . 0.000 LYW H42 H . 0.000 LYW H51 H . 0.000 LYW H52 H . 0.000 LYW H53 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type LYW C1 C2 single LYW C1 C single LYW C1 N single LYW C1 H1 single LYW N HN1 single LYW N HN2 single LYW C O double LYW C2 C3 single LYW C2 H21 single LYW C2 H22 single LYW C3 C4 single LYW C3 H31 single LYW C3 H32 single LYW C4 C5 single LYW C4 H41 single LYW C4 H42 single LYW C5 H51 single LYW C5 H52 single LYW C5 H53 single # data_comp_LYZ # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge LYZ N N . 0.000 LYZ CA C . 0.000 LYZ C C . 0.000 LYZ O O . 0.000 LYZ CB C . 0.000 LYZ CG C . 0.000 LYZ CD C . 0.000 LYZ CE C . 0.000 LYZ NZ N . 0.000 LYZ OH O . 0.000 LYZ OXT O . 0.000 LYZ H H . 0.000 LYZ HN2 H . 0.000 LYZ HA H . 0.000 LYZ HB1 H . 0.000 LYZ HB2 H . 0.000 LYZ HG1 H . 0.000 LYZ HG2 H . 0.000 LYZ HD H . 0.000 LYZ HE1 H . 0.000 LYZ HE2 H . 0.000 LYZ HZ1 H . 0.000 LYZ HZ2 H . 0.000 LYZ HO H . 0.000 LYZ 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 LYZ N CA single LYZ N H single LYZ N HN2 single LYZ CA C single LYZ CA CB single LYZ CA HA single LYZ C O double LYZ C OXT single LYZ CB CG single LYZ CB HB1 single LYZ CB HB2 single LYZ CG CD single LYZ CG HG1 single LYZ CG HG2 single LYZ CD CE single LYZ CD OH single LYZ CD HD single LYZ CE NZ single LYZ CE HE1 single LYZ CE HE2 single LYZ NZ HZ1 single LYZ NZ HZ2 single LYZ OH HO single LYZ OXT HXT single # data_comp_M1A # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge M1A N9 N . 0.000 M1A C8 C . 0.000 M1A N7 N . 0.000 M1A C5 C . 0.000 M1A C6 C . 0.000 M1A N6 N . 0.000 M1A N1 N . 1.000 M1A C2 C . 0.000 M1A N3 N . 0.000 M1A C4 C . 0.000 M1A CN1 C . 0.000 M1A HN9 H . 0.000 M1A H8 H . 0.000 M1A HN61 H . 0.000 M1A HN62 H . 0.000 M1A H11 H . 0.000 M1A H12 H . 0.000 M1A H13 H . 0.000 M1A 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 M1A N9 C8 single M1A N9 C4 single M1A N9 HN9 single M1A C8 N7 double M1A C8 H8 single M1A N7 C5 single M1A C5 C6 single M1A C5 C4 double M1A C6 N6 single M1A C6 N1 double M1A N6 HN61 single M1A N6 HN62 single M1A N1 C2 single M1A N1 CN1 single M1A C2 N3 double M1A C2 H2 single M1A N3 C4 single M1A CN1 H11 single M1A CN1 H12 single M1A CN1 H13 single # data_comp_M3L # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge M3L N N . 0.000 M3L CA C . 0.000 M3L CB C . 0.000 M3L CG C . 0.000 M3L CD C . 0.000 M3L CE C . 0.000 M3L NZ N . 1.000 M3L C C . 0.000 M3L O O . 0.000 M3L OXT O . 0.000 M3L CM1 C . 0.000 M3L CM2 C . 0.000 M3L CM3 C . 0.000 M3L HN1 H . 0.000 M3L HN2 H . 0.000 M3L HA H . 0.000 M3L HB1 H . 0.000 M3L HB2 H . 0.000 M3L HG1 H . 0.000 M3L HG2 H . 0.000 M3L HD1 H . 0.000 M3L HD2 H . 0.000 M3L HE1 H . 0.000 M3L HE2 H . 0.000 M3L HXT H . 0.000 M3L HM11 H . 0.000 M3L HM12 H . 0.000 M3L HM13 H . 0.000 M3L HM21 H . 0.000 M3L HM22 H . 0.000 M3L HM23 H . 0.000 M3L HM31 H . 0.000 M3L HM32 H . 0.000 M3L HM33 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type M3L N CA single M3L N HN1 single M3L N HN2 single M3L CA CB single M3L CA C single M3L CA HA single M3L CB CG single M3L CB HB1 single M3L CB HB2 single M3L CG CD single M3L CG HG1 single M3L CG HG2 single M3L CD CE single M3L CD HD1 single M3L CD HD2 single M3L CE NZ single M3L CE HE1 single M3L CE HE2 single M3L NZ CM1 single M3L NZ CM2 single M3L NZ CM3 single M3L C O double M3L C OXT single M3L OXT HXT single M3L CM1 HM11 single M3L CM1 HM12 single M3L CM1 HM13 single M3L CM2 HM21 single M3L CM2 HM22 single M3L CM2 HM23 single M3L CM3 HM31 single M3L CM3 HM32 single M3L CM3 HM33 single # data_comp_M6P # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge M6P C1 C . 0.000 M6P C2 C . 0.000 M6P C3 C . 0.000 M6P C4 C . 0.000 M6P C5 C . 0.000 M6P C6 C . 0.000 M6P O1 O . 0.000 M6P O2 O . 0.000 M6P O3 O . 0.000 M6P O4 O . 0.000 M6P O5 O . 0.000 M6P O6 O . 0.000 M6P P P . 0.000 M6P O1P O . 0.000 M6P O2P O . 0.000 M6P O3P O . 0.000 M6P H1 H . 0.000 M6P H2 H . 0.000 M6P H3 H . 0.000 M6P H4 H . 0.000 M6P H5 H . 0.000 M6P H61 H . 0.000 M6P H62 H . 0.000 M6P HO1 H . 0.000 M6P HO2 H . 0.000 M6P HO3 H . 0.000 M6P HO4 H . 0.000 M6P HOP2 H . 0.000 M6P 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 M6P C1 C2 single M6P C1 O1 single M6P C1 O5 single M6P C1 H1 single M6P C2 C3 single M6P C2 O2 single M6P C2 H2 single M6P C3 C4 single M6P C3 O3 single M6P C3 H3 single M6P C4 C5 single M6P C4 O4 single M6P C4 H4 single M6P C5 C6 single M6P C5 O5 single M6P C5 H5 single M6P C6 O6 single M6P C6 H61 single M6P C6 H62 single M6P O1 HO1 single M6P O2 HO2 single M6P O3 HO3 single M6P O4 HO4 single M6P O6 P single M6P P O1P double M6P P O2P single M6P P O3P single M6P O2P HOP2 single M6P O3P HOP3 single # data_comp_M6T # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge M6T 'N1'' N . 0.000 M6T 'C2'' C . 0.000 M6T CM2 C . 0.000 M6T 'N3'' N . 0.000 M6T 'C4'' C . 0.000 M6T 'N4'' N . 0.000 M6T 'C5'' C . 0.000 M6T 'C6'' C . 0.000 M6T 'C7'' C . 0.000 M6T N3 N . 1.000 M6T C2 C . 0.000 M6T S1 S . 0.000 M6T C5 C . 0.000 M6T C4 C . 0.000 M6T CM4 C . 0.000 M6T CM6 C . 0.000 M6T C6 C . 0.000 M6T C7 C . 0.000 M6T O7 O . 0.000 M6T PA P . 0.000 M6T O1A O . 0.000 M6T O2A O . 0.000 M6T O3A O . 0.000 M6T PB P . 0.000 M6T O1B O . 0.000 M6T O2B O . 0.000 M6T O3B O . -1.000 M6T HM21 H . 0.000 M6T HM22 H . 0.000 M6T HM23 H . 0.000 M6T HN41 H . 0.000 M6T HN42 H . 0.000 M6T 'H7'1' H . 0.000 M6T 'H7'2' H . 0.000 M6T H2 H . 0.000 M6T HM41 H . 0.000 M6T HM42 H . 0.000 M6T HM43 H . 0.000 M6T HM61 H . 0.000 M6T HM62 H . 0.000 M6T HM63 H . 0.000 M6T H61 H . 0.000 M6T H62 H . 0.000 M6T H71 H . 0.000 M6T H72 H . 0.000 M6T HOA2 H . 0.000 M6T HOB2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type M6T 'N1'' 'C2'' double M6T 'N1'' 'C6'' single M6T 'C2'' 'N3'' single M6T 'C2'' CM2 single M6T CM2 HM21 single M6T CM2 HM22 single M6T CM2 HM23 single M6T 'N3'' 'C4'' double M6T 'C4'' 'C5'' single M6T 'C4'' 'N4'' single M6T 'N4'' HN41 single M6T 'N4'' HN42 single M6T 'C5'' 'C6'' double M6T 'C5'' 'C7'' single M6T 'C6'' CM6 single M6T 'C7'' N3 single M6T 'C7'' 'H7'1' single M6T 'C7'' 'H7'2' single M6T N3 C2 double M6T N3 C4 single M6T C2 S1 single M6T C2 H2 single M6T S1 C5 single M6T C5 C4 double M6T C5 C6 single M6T C4 CM4 single M6T CM4 HM41 single M6T CM4 HM42 single M6T CM4 HM43 single M6T CM6 HM61 single M6T CM6 HM62 single M6T CM6 HM63 single M6T C6 C7 single M6T C6 H61 single M6T C6 H62 single M6T C7 O7 single M6T C7 H71 single M6T C7 H72 single M6T O7 PA single M6T PA O1A double M6T PA O2A single M6T PA O3A single M6T O2A HOA2 single M6T O3A PB single M6T PB O1B double M6T PB O2B single M6T PB O3B single M6T O2B HOB2 single # data_comp_M7G # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge M7G PA P . 0.000 M7G O1A O . 0.000 M7G O2A O . 0.000 M7G O3A O . 0.000 M7G O5* O . 0.000 M7G PB P . 0.000 M7G O1B O . 0.000 M7G O2B O . 0.000 M7G O3B O . 0.000 M7G C5* C . 0.000 M7G C4* C . 0.000 M7G O4* O . 0.000 M7G C3* C . 0.000 M7G O3* O . 0.000 M7G C2* C . 0.000 M7G O2* O . 0.000 M7G C1* C . 0.000 M7G N9 N . 0.000 M7G C8 C . 0.000 M7G N7 N . 0.000 M7G CM7 C . 0.000 M7G C5 C . 0.000 M7G C6 C . 0.000 M7G O6 O . 0.000 M7G N1 N . 0.000 M7G C2 C . 0.000 M7G N2 N . 0.000 M7G N3 N . 0.000 M7G C4 C . 0.000 M7G HOA2 H . 0.000 M7G HOB2 H . 0.000 M7G HOB3 H . 0.000 M7G H1* H . 0.000 M7G H2* H . 0.000 M7G H3* H . 0.000 M7G H4* H . 0.000 M7G HO2* H . 0.000 M7G HO3* H . 0.000 M7G H5*1 H . 0.000 M7G H5*2 H . 0.000 M7G HM71 H . 0.000 M7G HM72 H . 0.000 M7G HM73 H . 0.000 M7G H81 H . 0.000 M7G H82 H . 0.000 M7G HN1 H . 0.000 M7G HN21 H . 0.000 M7G 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 M7G PA O1A double M7G PA O2A single M7G PA O3A single M7G PA O5* single M7G O2A HOA2 single M7G O3A PB single M7G O5* C5* single M7G PB O1B double M7G PB O2B single M7G PB O3B single M7G O2B HOB2 single M7G O3B HOB3 single M7G C5* C4* single M7G C5* H5*1 single M7G C5* H5*2 single M7G C4* O4* single M7G C4* C3* single M7G C4* H4* single M7G O4* C1* single M7G C3* O3* single M7G C3* C2* single M7G C3* H3* single M7G O3* HO3* single M7G C2* O2* single M7G C2* C1* single M7G C2* H2* single M7G O2* HO2* single M7G C1* N9 single M7G C1* H1* single M7G N9 C8 single M7G N9 C4 single M7G C8 N7 single M7G C8 H81 single M7G C8 H82 single M7G N7 C5 single M7G N7 CM7 single M7G CM7 HM71 single M7G CM7 HM72 single M7G CM7 HM73 single M7G C5 C6 single M7G C5 C4 double M7G C6 O6 double M7G C6 N1 single M7G N1 C2 single M7G N1 HN1 single M7G C2 N2 single M7G C2 N3 double M7G N2 HN21 single M7G N2 HN22 single M7G N3 C4 single # data_comp_MA1 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MA1 C1 C . 0.000 MA1 C2 C . 0.000 MA1 C3 C . 0.000 MA1 C4 C . 0.000 MA1 C5 C . 0.000 MA1 C6 C . 0.000 MA1 S1 S . 0.000 MA1 O2 O . 0.000 MA1 O3 O . 0.000 MA1 S4 S . 0.000 MA1 O5 O . 0.000 MA1 O6 O . 0.000 MA1 H1 H . 0.000 MA1 H2 H . 0.000 MA1 H3 H . 0.000 MA1 H4 H . 0.000 MA1 H5 H . 0.000 MA1 H61 H . 0.000 MA1 H62 H . 0.000 MA1 HS1 H . 0.000 MA1 HO2 H . 0.000 MA1 HO3 H . 0.000 MA1 HS4 H . 0.000 MA1 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 MA1 C1 C2 single MA1 C1 S1 single MA1 C1 O5 single MA1 C1 H1 single MA1 C2 C3 single MA1 C2 O2 single MA1 C2 H2 single MA1 C3 C4 single MA1 C3 O3 single MA1 C3 H3 single MA1 C4 C5 single MA1 C4 S4 single MA1 C4 H4 single MA1 C5 C6 single MA1 C5 O5 single MA1 C5 H5 single MA1 C6 O6 single MA1 C6 H61 single MA1 C6 H62 single MA1 S1 HS1 single MA1 O2 HO2 single MA1 O3 HO3 single MA1 S4 HS4 single MA1 O6 HO6 single # data_comp_MA2 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MA2 C1 C . 0.000 MA2 C2 C . 0.000 MA2 C3 C . 0.000 MA2 C4 C . 0.000 MA2 C5 C . 0.000 MA2 C6 C . 0.000 MA2 C7 C . 0.000 MA2 O1 O . 0.000 MA2 O2 O . 0.000 MA2 O3 O . 0.000 MA2 S4 S . 0.000 MA2 O5 O . 0.000 MA2 O6 O . 0.000 MA2 H1 H . 0.000 MA2 H2 H . 0.000 MA2 H3 H . 0.000 MA2 H4 H . 0.000 MA2 H5 H . 0.000 MA2 H61 H . 0.000 MA2 H62 H . 0.000 MA2 H71 H . 0.000 MA2 H72 H . 0.000 MA2 H73 H . 0.000 MA2 HO1 H . 0.000 MA2 HO2 H . 0.000 MA2 HO3 H . 0.000 MA2 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 MA2 C1 C2 single MA2 C1 O1 single MA2 C1 O5 single MA2 C1 H1 single MA2 C2 C3 single MA2 C2 O2 single MA2 C2 H2 single MA2 C3 C4 single MA2 C3 O3 single MA2 C3 H3 single MA2 C4 C5 single MA2 C4 S4 single MA2 C4 H4 single MA2 C5 C6 single MA2 C5 O5 single MA2 C5 H5 single MA2 C6 O6 single MA2 C6 H61 single MA2 C6 H62 single MA2 C7 S4 single MA2 C7 H71 single MA2 C7 H72 single MA2 C7 H73 single MA2 O1 HO1 single MA2 O2 HO2 single MA2 O3 HO3 single MA2 O6 HO6 single # data_comp_MA3 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MA3 C1 C . 0.000 MA3 C2 C . 0.000 MA3 C3 C . 0.000 MA3 C4 C . 0.000 MA3 C5 C . 0.000 MA3 C6 C . 0.000 MA3 C7 C . 0.000 MA3 O1 O . 0.000 MA3 O2 O . 0.000 MA3 O3 O . 0.000 MA3 S4 S . 0.000 MA3 O5 O . 0.000 MA3 O6 O . 0.000 MA3 H1 H . 0.000 MA3 H2 H . 0.000 MA3 H3 H . 0.000 MA3 H4 H . 0.000 MA3 H5 H . 0.000 MA3 H61 H . 0.000 MA3 H62 H . 0.000 MA3 H71 H . 0.000 MA3 H72 H . 0.000 MA3 H73 H . 0.000 MA3 HO2 H . 0.000 MA3 HO3 H . 0.000 MA3 HS4 H . 0.000 MA3 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 MA3 C1 C2 single MA3 C1 O1 single MA3 C1 O5 single MA3 C1 H1 single MA3 C2 C3 single MA3 C2 O2 single MA3 C2 H2 single MA3 C3 C4 single MA3 C3 O3 single MA3 C3 H3 single MA3 C4 C5 single MA3 C4 S4 single MA3 C4 H4 single MA3 C5 C6 single MA3 C5 O5 single MA3 C5 H5 single MA3 C6 O6 single MA3 C6 H61 single MA3 C6 H62 single MA3 C7 O1 single MA3 C7 H71 single MA3 C7 H72 single MA3 C7 H73 single MA3 O2 HO2 single MA3 O3 HO3 single MA3 S4 HS4 single MA3 O6 HO6 single # data_comp_MA4 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MA4 C1 C . 0.000 MA4 C2 C . 0.000 MA4 C3 C . 0.000 MA4 C4 C . 0.000 MA4 C5 C . 0.000 MA4 C6 C . 0.000 MA4 O2 O . 0.000 MA4 O3 O . 0.000 MA4 O5 O . 0.000 MA4 O6 O . 0.000 MA4 O1 O . 0.000 MA4 O4 O . 0.000 MA4 C10 C . 0.000 MA4 C20 C . 0.000 MA4 C30 C . 0.000 MA4 C40 C . 0.000 MA4 C50 C . 0.000 MA4 C60 C . 0.000 MA4 O10 O . 0.000 MA4 O20 O . 0.000 MA4 O30 O . 0.000 MA4 O50 O . 0.000 MA4 O60 O . 0.000 MA4 C11 C . 0.000 MA4 C21 C . 0.000 MA4 C31 C . 0.000 MA4 C41 C . 0.000 MA4 C51 C . 0.000 MA4 C61 C . 0.000 MA4 C12 C . 0.000 MA4 C22 C . 0.000 MA4 C32 C . 0.000 MA4 C42 C . 0.000 MA4 C52 C . 0.000 MA4 C62 C . 0.000 MA4 HO6 H . 0.000 MA4 H61 H . 0.000 MA4 H62 H . 0.000 MA4 H51 H . 0.000 MA4 H41 H . 0.000 MA4 HO4 H . 0.000 MA4 H31 H . 0.000 MA4 HO3 H . 0.000 MA4 H21 H . 0.000 MA4 HO2 H . 0.000 MA4 H11 H . 0.000 MA4 H401 H . 0.000 MA4 H501 H . 0.000 MA4 H601 H . 0.000 MA4 H602 H . 0.000 MA4 HO60 H . 0.000 MA4 H301 H . 0.000 MA4 HO30 H . 0.000 MA4 H201 H . 0.000 MA4 HO20 H . 0.000 MA4 H101 H . 0.000 MA4 H111 H . 0.000 MA4 H112 H . 0.000 MA4 H211 H . 0.000 MA4 H212 H . 0.000 MA4 H311 H . 0.000 MA4 H312 H . 0.000 MA4 H411 H . 0.000 MA4 H412 H . 0.000 MA4 H511 H . 0.000 MA4 H512 H . 0.000 MA4 H611 H . 0.000 MA4 H612 H . 0.000 MA4 H121 H . 0.000 MA4 H221 H . 0.000 MA4 H222 H . 0.000 MA4 H321 H . 0.000 MA4 H322 H . 0.000 MA4 H421 H . 0.000 MA4 H422 H . 0.000 MA4 H521 H . 0.000 MA4 H522 H . 0.000 MA4 H621 H . 0.000 MA4 H622 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type MA4 C1 C2 single MA4 C1 O5 single MA4 C1 O1 single MA4 C1 H11 single MA4 C2 C3 single MA4 C2 O2 single MA4 C2 H21 single MA4 C3 C4 single MA4 C3 O3 single MA4 C3 H31 single MA4 C4 C5 single MA4 C4 O4 single MA4 C4 H41 single MA4 C5 C6 single MA4 C5 O5 single MA4 C5 H51 single MA4 C6 O6 single MA4 C6 H61 single MA4 C6 H62 single MA4 O2 HO2 single MA4 O3 HO3 single MA4 O6 HO6 single MA4 O1 C40 single MA4 O4 HO4 single MA4 C10 C20 single MA4 C10 O10 single MA4 C10 O50 single MA4 C10 H101 single MA4 C20 C30 single MA4 C20 O20 single MA4 C20 H201 single MA4 C30 C40 single MA4 C30 O30 single MA4 C30 H301 single MA4 C40 C50 single MA4 C40 H401 single MA4 C50 C60 single MA4 C50 O50 single MA4 C50 H501 single MA4 C60 O60 single MA4 C60 H601 single MA4 C60 H602 single MA4 O10 C11 single MA4 O20 HO20 single MA4 O30 HO30 single MA4 O60 HO60 single MA4 C11 C21 single MA4 C11 H111 single MA4 C11 H112 single MA4 C21 C31 single MA4 C21 H211 single MA4 C21 H212 single MA4 C31 C41 single MA4 C31 H311 single MA4 C31 H312 single MA4 C41 C51 single MA4 C41 H411 single MA4 C41 H412 single MA4 C51 C61 single MA4 C51 H511 single MA4 C51 H512 single MA4 C61 C12 single MA4 C61 H611 single MA4 C61 H612 single MA4 C12 C22 single MA4 C12 C62 single MA4 C12 H121 single MA4 C22 C32 single MA4 C22 H221 single MA4 C22 H222 single MA4 C32 C42 single MA4 C32 H321 single MA4 C32 H322 single MA4 C42 C52 single MA4 C42 H421 single MA4 C42 H422 single MA4 C52 C62 single MA4 C52 H521 single MA4 C52 H522 single MA4 C62 H621 single MA4 C62 H622 single # data_comp_MA6 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MA6 C2 C . 0.000 MA6 C4 C . 0.000 MA6 C5 C . 0.000 MA6 P P . 0.000 MA6 O1P O . 0.000 MA6 O2P O . 0.000 MA6 O3P O . 0.000 MA6 O5* O . 0.000 MA6 C5* C . 0.000 MA6 C4* C . 0.000 MA6 O4* O . 0.000 MA6 C1* C . 0.000 MA6 N9 N . 0.000 MA6 N3 N . 0.000 MA6 N1 N . 0.000 MA6 C6 C . 0.000 MA6 N6 N . 0.000 MA6 C9 C . 0.000 MA6 C10 C . 0.000 MA6 N7 N . 0.000 MA6 C8 C . 0.000 MA6 C2* C . 0.000 MA6 O2* O . 0.000 MA6 C3* C . 0.000 MA6 O3* O . 0.000 MA6 H2 H . 0.000 MA6 HOP1 H . 0.000 MA6 HOP2 H . 0.000 MA6 H5*1 H . 0.000 MA6 H5*2 H . 0.000 MA6 H4* H . 0.000 MA6 H1* H . 0.000 MA6 H91 H . 0.000 MA6 H92 H . 0.000 MA6 H93 H . 0.000 MA6 H101 H . 0.000 MA6 H102 H . 0.000 MA6 H103 H . 0.000 MA6 H8 H . 0.000 MA6 H2* H . 0.000 MA6 HO2* H . 0.000 MA6 H3* H . 0.000 MA6 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 MA6 C2 N3 double MA6 C2 N1 single MA6 C2 H2 single MA6 C4 C5 double MA6 C4 N9 single MA6 C4 N3 single MA6 C5 C6 single MA6 C5 N7 single MA6 P O1P single MA6 P O2P single MA6 P O3P double MA6 P O5* single MA6 O1P HOP1 single MA6 O2P HOP2 single MA6 O5* C5* single MA6 C5* C4* single MA6 C5* H5*1 single MA6 C5* H5*2 single MA6 C4* O4* single MA6 C4* C3* single MA6 C4* H4* single MA6 O4* C1* single MA6 C1* N9 single MA6 C1* C2* single MA6 C1* H1* single MA6 N9 C8 single MA6 N1 C6 double MA6 C6 N6 single MA6 N6 C9 single MA6 N6 C10 single MA6 C9 H91 single MA6 C9 H92 single MA6 C9 H93 single MA6 C10 H101 single MA6 C10 H102 single MA6 C10 H103 single MA6 N7 C8 double MA6 C8 H8 single MA6 C2* O2* single MA6 C2* C3* single MA6 C2* H2* single MA6 O2* HO2* single MA6 C3* O3* single MA6 C3* H3* single MA6 O3* HO3* single # data_comp_MAA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MAA N N . 0.000 MAA CM C . 0.000 MAA CA C . 0.000 MAA CB C . 0.000 MAA C C . 0.000 MAA O O . 0.000 MAA OXT O . 0.000 MAA HN H . 0.000 MAA HM1 H . 0.000 MAA HM2 H . 0.000 MAA HM3 H . 0.000 MAA HA H . 0.000 MAA HB1 H . 0.000 MAA HB2 H . 0.000 MAA HB3 H . 0.000 MAA 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 MAA N CA single MAA N CM single MAA N HN single MAA CM HM1 single MAA CM HM2 single MAA CM HM3 single MAA CA CB single MAA CA C single MAA CA HA single MAA CB HB1 single MAA CB HB2 single MAA CB HB3 single MAA C O double MAA C OXT single MAA OXT HXT single # data_comp_MAC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MAC HG HG . 1.000 MAC C1 C . 0.000 MAC O1 O . 0.000 MAC O2 O . 0.000 MAC C2 C . 0.000 MAC H21 H . 0.000 MAC H22 H . 0.000 MAC 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 MAC HG O1 single MAC C1 C2 single MAC C1 O1 single MAC C1 O2 double MAC C2 H21 single MAC C2 H22 single MAC C2 H23 single # data_comp_MAI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MAI N N . 0.000 MAI CA C . 0.000 MAI CF C . 0.000 MAI CJ C . 0.000 MAI CB C . 0.000 MAI CG C . 0.000 MAI CD C . 0.000 MAI NE N . 0.000 MAI CZ C . 0.000 MAI NH1 N . 0.000 MAI NH2 N . 0.000 MAI OH O . 0.000 MAI HN1 H . 0.000 MAI HN2 H . 0.000 MAI HA H . 0.000 MAI HF H . 0.000 MAI HJ1 H . 0.000 MAI HJ2 H . 0.000 MAI HJ3 H . 0.000 MAI HB1 H . 0.000 MAI HB2 H . 0.000 MAI HG1 H . 0.000 MAI HG2 H . 0.000 MAI HD1 H . 0.000 MAI HD2 H . 0.000 MAI HNE H . 0.000 MAI H_N1 H . 0.000 MAI HN21 H . 0.000 MAI HN22 H . 0.000 MAI 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 MAI N CA single MAI N HN1 single MAI N HN2 single MAI CA CB single MAI CA CF single MAI CA HA single MAI CF CJ single MAI CF OH single MAI CF HF single MAI CJ HJ1 single MAI CJ HJ2 single MAI CJ HJ3 single MAI CB CG single MAI CB HB1 single MAI CB HB2 single MAI CG CD single MAI CG HG1 single MAI CG HG2 single MAI CD NE single MAI CD HD1 single MAI CD HD2 single MAI NE CZ single MAI NE HNE single MAI CZ NH1 double MAI CZ NH2 single MAI NH1 H_N1 single MAI NH2 HN21 single MAI NH2 HN22 single MAI OH HO single # data_comp_MAK # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MAK C1 C . 0.000 MAK O1 O . 0.000 MAK O2 O . 0.000 MAK C2 C . 0.000 MAK O3 O . 0.000 MAK C3 C . 0.000 MAK O4 O . 0.000 MAK O5 O . 0.000 MAK HO2 H . 0.000 MAK 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 MAK C1 O1 double MAK C1 O2 single MAK C1 C2 single MAK O2 HO2 single MAK C2 O3 double MAK C2 C3 single MAK C3 O4 double MAK C3 O5 single MAK O5 HO5 single # data_comp_MAP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MAP PG P . 0.000 MAP O1G O . 0.000 MAP O2G O . 0.000 MAP O3G O . 0.000 MAP PB P . 0.000 MAP O1B O . 0.000 MAP O2B O . 0.000 MAP N3B N . 0.000 MAP PA P . 0.000 MAP O1A O . 0.000 MAP O2A O . 0.000 MAP O3A O . 0.000 MAP O5* O . 0.000 MAP C5* C . 0.000 MAP C4* C . 0.000 MAP O4* O . 0.000 MAP C3* C . 0.000 MAP O3* O . 0.000 MAP C2* C . 0.000 MAP O2* O . 0.000 MAP C1* C . 0.000 MAP N9 N . 0.000 MAP C8 C . 0.000 MAP N7 N . 0.000 MAP C5 C . 0.000 MAP C6 C . 0.000 MAP N6 N . 0.000 MAP N1 N . 0.000 MAP C2 C . 0.000 MAP N3 N . 0.000 MAP C4 C . 0.000 MAP MG MG . 0.000 MAP HOG2 H . 0.000 MAP HOG3 H . 0.000 MAP HOB2 H . 0.000 MAP HNB1 H . 0.000 MAP H5*1 H . 0.000 MAP H5*2 H . 0.000 MAP H4* H . 0.000 MAP H3* H . 0.000 MAP HO3* H . 0.000 MAP H2* H . 0.000 MAP HO2* H . 0.000 MAP H1* H . 0.000 MAP H8 H . 0.000 MAP H2 H . 0.000 MAP HN61 H . 0.000 MAP 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 MAP PG N3B single MAP PG O1G double MAP PG O2G single MAP PG O3G single MAP O2G HOG2 single MAP O3G HOG3 single MAP PB O1B double MAP PB O2B single MAP PB N3B single MAP PB O3A single MAP O2B HOB2 single MAP N3B HNB1 single MAP PA O1A double MAP PA O2A single MAP PA O3A single MAP PA O5* single MAP O2A MG single MAP O5* C5* single MAP C5* C4* single MAP C5* H5*1 single MAP C5* H5*2 single MAP C4* O4* single MAP C4* C3* single MAP C4* H4* single MAP O4* C1* single MAP C3* O3* single MAP C3* C2* single MAP C3* H3* single MAP O3* HO3* single MAP C2* O2* single MAP C2* C1* single MAP C2* H2* single MAP O2* HO2* single MAP C1* N9 single MAP C1* H1* single MAP N9 C8 single MAP N9 C4 single MAP C8 N7 double MAP C8 H8 single MAP N7 C5 single MAP C5 C6 single MAP C5 C4 double MAP C6 N6 single MAP C6 N1 double MAP N6 HN61 single MAP N6 HN62 single MAP N1 C2 single MAP C2 N3 double MAP C2 H2 single MAP N3 C4 single # data_comp_MAR # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MAR C1 C . 0.000 MAR C2 C . 0.000 MAR C3 C . 0.000 MAR C4 C . 0.000 MAR O4 O . 0.000 MAR C5 C . 0.000 MAR C6 C . 0.000 MAR O6 O . 0.000 MAR C7 C . 0.000 MAR C8 C . 0.000 MAR O8 O . 0.000 MAR C9 C . 0.000 MAR C10 C . 0.000 MAR O10 O . 0.000 MAR C11 C . 0.000 MAR C12 C . 0.000 MAR O12 O . 0.000 MAR C13 C . 0.000 MAR O13 O . 0.000 MAR C14 C . 0.000 MAR C15 C . 0.000 MAR C16 C . 0.000 MAR C17 C . 0.000 MAR O17 O . 0.000 MAR C18 C . 0.000 MAR C19 C . 0.000 MAR O19 O . 0.000 MAR C20 C . 0.000 MAR C21 C . 0.000 MAR C1* C . 0.000 MAR C2* C . 0.000 MAR C3* C . 0.000 MAR N3* N . 0.000 MAR C4* C . 0.000 MAR O4* O . 0.000 MAR C5* C . 0.000 MAR O5* O . 0.000 MAR C6* C . 0.000 MAR CB1 C . 0.000 MAR CB2 C . 0.000 MAR CB3 C . 0.000 MAR OB3 O . 0.000 MAR CB4 C . 0.000 MAR OB4 O . 0.000 MAR CB5 C . 0.000 MAR OB5 O . 0.000 MAR CB6 C . 0.000 MAR H1 H . 0.000 MAR H2 H . 0.000 MAR H3 H . 0.000 MAR HO8 H . 0.000 MAR H10 H . 0.000 MAR H111 H . 0.000 MAR H112 H . 0.000 MAR HO12 H . 0.000 MAR H141 H . 0.000 MAR H142 H . 0.000 MAR H143 H . 0.000 MAR H151 H . 0.000 MAR H152 H . 0.000 MAR HO17 H . 0.000 MAR H211 H . 0.000 MAR H212 H . 0.000 MAR H213 H . 0.000 MAR H1* H . 0.000 MAR H2*1 H . 0.000 MAR H2*2 H . 0.000 MAR H3* H . 0.000 MAR HN*1 H . 0.000 MAR HN*2 H . 0.000 MAR H4* H . 0.000 MAR H5* H . 0.000 MAR H6*1 H . 0.000 MAR H6*2 H . 0.000 MAR H6*3 H . 0.000 MAR HB1 H . 0.000 MAR HB21 H . 0.000 MAR HB22 H . 0.000 MAR HB3 H . 0.000 MAR HOB3 H . 0.000 MAR HB4 H . 0.000 MAR HOB4 H . 0.000 MAR HB5 H . 0.000 MAR HB61 H . 0.000 MAR HB62 H . 0.000 MAR HB63 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type MAR C1 C2 double MAR C1 C20 single MAR C1 H1 single MAR C2 C3 single MAR C2 H2 single MAR C3 C4 double MAR C3 H3 single MAR C4 C5 single MAR C4 O4 single MAR O4 C21 single MAR C5 C6 single MAR C5 C20 double MAR C6 C7 single MAR C6 O6 double MAR C7 C8 double MAR C7 C18 single MAR C8 C9 single MAR C8 O8 single MAR O8 HO8 single MAR C9 C10 single MAR C9 C16 double MAR C10 C11 single MAR C10 O10 single MAR C10 H10 single MAR O10 C1* single MAR C11 C12 single MAR C11 H111 single MAR C11 H112 single MAR C12 C15 single MAR C12 O12 single MAR C12 C13 single MAR O12 HO12 single MAR C13 C14 single MAR C13 O13 double MAR C14 H141 single MAR C14 H142 single MAR C14 H143 single MAR C15 C16 single MAR C15 H151 single MAR C15 H152 single MAR C16 C17 single MAR C17 C18 double MAR C17 O17 single MAR O17 HO17 single MAR C18 C19 single MAR C19 C20 single MAR C19 O19 double MAR C21 H211 single MAR C21 H212 single MAR C21 H213 single MAR C1* C2* single MAR C1* O5* single MAR C1* H1* single MAR C2* C3* single MAR C2* H2*1 single MAR C2* H2*2 single MAR C3* C4* single MAR C3* N3* single MAR C3* H3* single MAR N3* HN*1 single MAR N3* HN*2 single MAR C4* C5* single MAR C4* O4* single MAR C4* H4* single MAR O4* CB1 single MAR C5* C6* single MAR C5* O5* single MAR C5* H5* single MAR C6* H6*1 single MAR C6* H6*2 single MAR C6* H6*3 single MAR CB1 CB2 single MAR CB1 OB5 single MAR CB1 HB1 single MAR CB2 CB3 single MAR CB2 HB21 single MAR CB2 HB22 single MAR CB3 CB4 single MAR CB3 OB3 single MAR CB3 HB3 single MAR OB3 HOB3 single MAR CB4 CB5 single MAR CB4 OB4 single MAR CB4 HB4 single MAR OB4 HOB4 single MAR CB5 CB6 single MAR CB5 OB5 single MAR CB5 HB5 single MAR CB6 HB61 single MAR CB6 HB62 single MAR CB6 HB63 single # data_comp_MAS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MAS S S . 0.000 MAS O1 O . 0.000 MAS O2 O . 0.000 MAS N N . 0.000 MAS C1 C . 0.000 MAS C2 C . 0.000 MAS H11 H . 0.000 MAS H12 H . 0.000 MAS H13 H . 0.000 MAS H21 H . 0.000 MAS H22 H . 0.000 MAS 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 MAS S N single MAS S O1 double MAS S O2 double MAS N C1 single MAS N C2 single MAS C1 H11 single MAS C1 H12 single MAS C1 H13 single MAS C2 H21 single MAS C2 H22 single MAS C2 H23 single # data_comp_MAT # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MAT C1 C . 0.000 MAT C2 C . 0.000 MAT C3 C . 0.000 MAT C4 C . 0.000 MAT C5 C . 0.000 MAT C6 C . 0.000 MAT C7 C . 0.000 MAT C8 C . 0.000 MAT C9 C . 0.000 MAT O1 O . 0.000 MAT O3 O . 0.000 MAT N4 N . 0.000 MAT O5 O . 0.000 MAT H1 H . 0.000 MAT H21 H . 0.000 MAT H22 H . 0.000 MAT H3 H . 0.000 MAT H4 H . 0.000 MAT H51 H . 0.000 MAT H52 H . 0.000 MAT H6 H . 0.000 MAT H71 H . 0.000 MAT H72 H . 0.000 MAT H73 H . 0.000 MAT H81 H . 0.000 MAT H82 H . 0.000 MAT H83 H . 0.000 MAT H91 H . 0.000 MAT H92 H . 0.000 MAT H93 H . 0.000 MAT HO1 H . 0.000 MAT HN4 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type MAT C1 C2 single MAT C1 O1 single MAT C1 O5 single MAT C1 H1 single MAT C2 C3 single MAT C2 H21 single MAT C2 H22 single MAT C3 C4 single MAT C3 O3 single MAT C3 H3 single MAT C4 C5 single MAT C4 N4 single MAT C4 H4 single MAT C5 O5 single MAT C5 H51 single MAT C5 H52 single MAT C6 N4 single MAT C6 C7 single MAT C6 C8 single MAT C6 H6 single MAT C7 H71 single MAT C7 H72 single MAT C7 H73 single MAT C8 H81 single MAT C8 H82 single MAT C8 H83 single MAT C9 O3 single MAT C9 H91 single MAT C9 H92 single MAT C9 H93 single MAT O1 HO1 single MAT N4 HN4 single # data_comp_MBA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MBA N N . 0.000 MBA C1 C . 0.000 MBA C2 C . 0.000 MBA 'C2'' C . 0.000 MBA C3 C . 0.000 MBA C4 C . 0.000 MBA HN1 H . 0.000 MBA HN2 H . 0.000 MBA H11 H . 0.000 MBA H12 H . 0.000 MBA H2 H . 0.000 MBA 'H2'1' H . 0.000 MBA 'H2'2' H . 0.000 MBA 'H2'3' H . 0.000 MBA H31 H . 0.000 MBA H32 H . 0.000 MBA H41 H . 0.000 MBA H42 H . 0.000 MBA 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 MBA N C1 single MBA N HN1 single MBA N HN2 single MBA C1 C2 single MBA C1 H11 single MBA C1 H12 single MBA C2 'C2'' single MBA C2 C3 single MBA C2 H2 single MBA 'C2'' 'H2'1' single MBA 'C2'' 'H2'2' single MBA 'C2'' 'H2'3' single MBA C3 C4 single MBA C3 H31 single MBA C3 H32 single MBA C4 H41 single MBA C4 H42 single MBA C4 H43 single # data_comp_MBG # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MBG C1 C . 0.000 MBG C2 C . 0.000 MBG C3 C . 0.000 MBG C4 C . 0.000 MBG C5 C . 0.000 MBG C6 C . 0.000 MBG C7 C . 0.000 MBG O1 O . 0.000 MBG O2 O . 0.000 MBG O3 O . 0.000 MBG O4 O . 0.000 MBG O5 O . 0.000 MBG O6 O . 0.000 MBG H1 H . 0.000 MBG H2 H . 0.000 MBG H3 H . 0.000 MBG H4 H . 0.000 MBG H5 H . 0.000 MBG H61 H . 0.000 MBG H62 H . 0.000 MBG H71 H . 0.000 MBG H72 H . 0.000 MBG H73 H . 0.000 MBG HO2 H . 0.000 MBG HO3 H . 0.000 MBG HO4 H . 0.000 MBG 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 MBG C1 C2 single MBG C1 O1 single MBG C1 O5 single MBG C1 H1 single MBG C2 C3 single MBG C2 O2 single MBG C2 H2 single MBG C3 C4 single MBG C3 O3 single MBG C3 H3 single MBG C4 C5 single MBG C4 O4 single MBG C4 H4 single MBG C5 C6 single MBG C5 O5 single MBG C5 H5 single MBG C6 O6 single MBG C6 H61 single MBG C6 H62 single MBG C7 O1 single MBG C7 H71 single MBG C7 H72 single MBG C7 H73 single MBG O2 HO2 single MBG O3 HO3 single MBG O4 HO4 single MBG O6 HO6 single # data_comp_MBH # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MBH N1 N . 1.000 MBH N2 N . 0.000 MBH C C . 0.000 MBH C1 C . 0.000 MBH C2 C . 0.000 MBH C3 C . 0.000 MBH C4 C . 0.000 MBH C5 C . 0.000 MBH C6 C . 0.000 MBH C1M C . 0.000 MBH CA2 C . 0.000 MBH CA1 C . 0.000 MBH O O . 0.000 MBH HN21 H . 0.000 MBH HN22 H . 0.000 MBH H1 H . 0.000 MBH H2 H . 0.000 MBH H_2 H . 0.000 MBH H3 H . 0.000 MBH H4 H . 0.000 MBH H5 H . 0.000 MBH H6 H . 0.000 MBH H1M1 H . 0.000 MBH H1M2 H . 0.000 MBH H1M3 H . 0.000 MBH HA21 H . 0.000 MBH HA22 H . 0.000 MBH HA1 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type MBH N1 N2 single MBH N1 C single MBH N1 C1M single MBH N1 CA2 single MBH N2 HN21 single MBH N2 HN22 single MBH C C1 single MBH C H1 single MBH C H2 single MBH C1 C2 double MBH C1 C6 single MBH C2 C3 single MBH C2 H_2 single MBH C3 C4 double MBH C3 H3 single MBH C4 C5 single MBH C4 H4 single MBH C5 C6 double MBH C5 H5 single MBH C6 H6 single MBH C1M H1M1 single MBH C1M H1M2 single MBH C1M H1M3 single MBH CA2 CA1 single MBH CA2 HA21 single MBH CA2 HA22 single MBH CA1 O double MBH CA1 HA1 single # data_comp_MBN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MBN C C . 0.000 MBN C1 C . 0.000 MBN C2 C . 0.000 MBN C3 C . 0.000 MBN C4 C . 0.000 MBN C5 C . 0.000 MBN C6 C . 0.000 MBN H1 H . 0.000 MBN H2 H . 0.000 MBN H3 H . 0.000 MBN H_2 H . 0.000 MBN H_3 H . 0.000 MBN H4 H . 0.000 MBN H5 H . 0.000 MBN 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 MBN C C1 single MBN C H1 single MBN C H2 single MBN C H3 single MBN C1 C2 double MBN C1 C6 single MBN C2 C3 single MBN C2 H_2 single MBN C3 C4 double MBN C3 H_3 single MBN C4 C5 single MBN C4 H4 single MBN C5 C6 double MBN C5 H5 single MBN C6 H6 single # data_comp_MBO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MBO HG HG . 0.000 MBO CE1 C . 0.000 MBO CE2 C . 0.000 MBO CE3 C . 0.000 MBO CE4 C . 0.000 MBO CE5 C . 0.000 MBO CE6 C . 0.000 MBO CZ C . 0.000 MBO OZ1 O . 0.000 MBO OZ2 O . 0.000 MBO HE2 H . 0.000 MBO HE3 H . 0.000 MBO HE5 H . 0.000 MBO HE6 H . 0.000 MBO HZ2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type MBO HG CE1 single MBO CE1 CE2 single MBO CE1 CE6 double MBO CE2 CE3 double MBO CE2 HE2 single MBO CE3 CE4 single MBO CE3 HE3 single MBO CE4 CE5 double MBO CE4 CZ single MBO CE5 CE6 single MBO CE5 HE5 single MBO CE6 HE6 single MBO CZ OZ1 double MBO CZ OZ2 single MBO OZ2 HZ2 single # data_comp_MBR # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MBR C1 C . 0.000 MBR BR2 BR . 0.000 MBR BR1 BR . 0.000 MBR BR3 BR . 0.000 MBR H1 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type MBR C1 BR2 single MBR C1 BR1 single MBR C1 BR3 single MBR C1 H1 single # data_comp_MCA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MCA C8 C . 0.000 MCA N9 N . 0.000 MCA C4 C . 0.000 MCA C5 C . 0.000 MCA N7 N . 0.000 MCA N3 N . 0.000 MCA C2 C . 0.000 MCA N1 N . 0.000 MCA C6 C . 0.000 MCA N6 N . 0.000 MCA 'C1'' C . 0.000 MCA 'C2'' C . 0.000 MCA 'O2'' O . 0.000 MCA 'C3'' C . 0.000 MCA 'O3'' O . 0.000 MCA 'C4'' C . 0.000 MCA 'O4'' O . 0.000 MCA 'C5'' C . 0.000 MCA 'O5'' O . 0.000 MCA P1 P . 0.000 MCA O11 O . 0.000 MCA O12 O . 0.000 MCA O6 O . 0.000 MCA P2 P . 0.000 MCA O21 O . 0.000 MCA O22 O . 0.000 MCA O7 O . 0.000 MCA CPB C . 0.000 MCA CPA C . 0.000 MCA CP7 C . 0.000 MCA CP9 C . 0.000 MCA CP8 C . 0.000 MCA OP3 O . 0.000 MCA CP6 C . 0.000 MCA OP2 O . 0.000 MCA NP2 N . 0.000 MCA CP5 C . 0.000 MCA CP4 C . 0.000 MCA CP3 C . 0.000 MCA OP1 O . 0.000 MCA NP1 N . 0.000 MCA CP2 C . 0.000 MCA CP1 C . 0.000 MCA P3 P . 0.000 MCA O31 O . 0.000 MCA O32 O . 0.000 MCA O33 O . 0.000 MCA S S . 0.000 MCA CS1 C . 0.000 MCA OS1 O . 0.000 MCA CS2 C . 0.000 MCA CS3 C . 0.000 MCA CS4 C . 0.000 MCA OS4 O . 0.000 MCA OS5 O . 0.000 MCA H2 H . 0.000 MCA H8 H . 0.000 MCA HN61 H . 0.000 MCA HN62 H . 0.000 MCA 'H1'' H . 0.000 MCA 'H2'' H . 0.000 MCA 'HO2'' H . 0.000 MCA 'H3'' H . 0.000 MCA 'H4'' H . 0.000 MCA 'H5'1' H . 0.000 MCA 'H5'2' H . 0.000 MCA HOC H . 0.000 MCA HOM H . 0.000 MCA HPB1 H . 0.000 MCA HPB2 H . 0.000 MCA H7 H . 0.000 MCA H91 H . 0.000 MCA H92 H . 0.000 MCA H93 H . 0.000 MCA H81 H . 0.000 MCA H82 H . 0.000 MCA H83 H . 0.000 MCA HO3 H . 0.000 MCA HN2 H . 0.000 MCA H51 H . 0.000 MCA H52 H . 0.000 MCA H41 H . 0.000 MCA H42 H . 0.000 MCA HN1 H . 0.000 MCA H21 H . 0.000 MCA H22 H . 0.000 MCA H11 H . 0.000 MCA H12 H . 0.000 MCA HOW H . 0.000 MCA HOX H . 0.000 MCA HS2 H . 0.000 MCA H31 H . 0.000 MCA H32 H . 0.000 MCA H33 H . 0.000 MCA 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 MCA C8 N9 single MCA C8 N7 double MCA C8 H8 single MCA N9 C4 single MCA N9 'C1'' single MCA C4 C5 single MCA C4 N3 double MCA C5 N7 single MCA C5 C6 double MCA N3 C2 single MCA C2 N1 double MCA C2 H2 single MCA N1 C6 single MCA C6 N6 single MCA N6 HN61 single MCA N6 HN62 single MCA 'C1'' 'C2'' single MCA 'C1'' 'O4'' single MCA 'C1'' 'H1'' single MCA 'C2'' 'O2'' single MCA 'C2'' 'C3'' single MCA 'C2'' 'H2'' single MCA 'O2'' 'HO2'' single MCA 'C3'' 'O3'' single MCA 'C3'' 'C4'' single MCA 'C3'' 'H3'' single MCA 'O3'' P3 single MCA 'C4'' 'O4'' single MCA 'C4'' 'C5'' single MCA 'C4'' 'H4'' single MCA 'C5'' 'O5'' single MCA 'C5'' 'H5'1' single MCA 'C5'' 'H5'2' single MCA 'O5'' P1 single MCA P1 O11 double MCA P1 O12 single MCA P1 O6 single MCA O12 HOC single MCA O6 P2 single MCA P2 O21 double MCA P2 O22 single MCA P2 O7 single MCA O22 HOM single MCA O7 CPB single MCA CPB CPA single MCA CPB HPB1 single MCA CPB HPB2 single MCA CPA CP7 single MCA CPA CP9 single MCA CPA CP8 single MCA CP7 OP3 single MCA CP7 CP6 single MCA CP7 H7 single MCA CP9 H91 single MCA CP9 H92 single MCA CP9 H93 single MCA CP8 H81 single MCA CP8 H82 single MCA CP8 H83 single MCA OP3 HO3 single MCA CP6 OP2 double MCA CP6 NP2 single MCA NP2 CP5 single MCA NP2 HN2 single MCA CP5 CP4 single MCA CP5 H51 single MCA CP5 H52 single MCA CP4 CP3 single MCA CP4 H41 single MCA CP4 H42 single MCA CP3 OP1 double MCA CP3 NP1 single MCA NP1 CP2 single MCA NP1 HN1 single MCA CP2 CP1 single MCA CP2 H21 single MCA CP2 H22 single MCA CP1 S single MCA CP1 H11 single MCA CP1 H12 single MCA P3 O31 double MCA P3 O32 single MCA P3 O33 single MCA O32 HOW single MCA O33 HOX single MCA S CS1 single MCA CS1 OS1 double MCA CS1 CS2 single MCA CS2 CS3 single MCA CS2 CS4 single MCA CS2 HS2 single MCA CS3 H31 single MCA CS3 H32 single MCA CS3 H33 single MCA CS4 OS4 single MCA CS4 OS5 double MCA OS4 HO4 single # data_comp_MCD # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MCD C8 C . 0.000 MCD N9 N . 0.000 MCD C4 C . 0.000 MCD C5 C . 0.000 MCD N7 N . 0.000 MCD N3 N . 0.000 MCD C2 C . 0.000 MCD N1 N . 0.000 MCD C6 C . 0.000 MCD N6 N . 0.000 MCD 'C1'' C . 0.000 MCD 'C2'' C . 0.000 MCD 'O2'' O . 0.000 MCD 'C3'' C . 0.000 MCD 'O3'' O . 0.000 MCD 'C4'' C . 0.000 MCD 'O4'' O . 0.000 MCD 'C5'' C . 0.000 MCD 'O5'' O . 0.000 MCD P1 P . 0.000 MCD O11 O . 0.000 MCD O12 O . 0.000 MCD O6 O . 0.000 MCD P2 P . 0.000 MCD O21 O . 0.000 MCD O22 O . 0.000 MCD O7 O . 0.000 MCD CPB C . 0.000 MCD CPA C . 0.000 MCD CP7 C . 0.000 MCD CP9 C . 0.000 MCD CP8 C . 0.000 MCD OP3 O . 0.000 MCD CP6 C . 0.000 MCD OP2 O . 0.000 MCD NP2 N . 0.000 MCD CP5 C . 0.000 MCD CP4 C . 0.000 MCD CP3 C . 0.000 MCD OP1 O . 0.000 MCD NP1 N . 0.000 MCD CP2 C . 0.000 MCD CP1 C . 0.000 MCD P3 P . 0.000 MCD O31 O . 0.000 MCD O32 O . 0.000 MCD O33 O . 0.000 MCD CPS C . 0.000 MCD CS1 C . 0.000 MCD OS1 O . 0.000 MCD CS2 C . 0.000 MCD CS3 C . 0.000 MCD CS4 C . 0.000 MCD OS4 O . 0.000 MCD OS5 O . 0.000 MCD H8 H . 0.000 MCD H2 H . 0.000 MCD HN61 H . 0.000 MCD HN62 H . 0.000 MCD 'H1'' H . 0.000 MCD 'H2'' H . 0.000 MCD 'HO2'' H . 0.000 MCD 'H3'' H . 0.000 MCD 'H4'' H . 0.000 MCD 'H5'1' H . 0.000 MCD 'H5'2' H . 0.000 MCD H12 H . 0.000 MCD H22 H . 0.000 MCD HPB1 H . 0.000 MCD HPB2 H . 0.000 MCD HP7 H . 0.000 MCD HP91 H . 0.000 MCD HP92 H . 0.000 MCD HP93 H . 0.000 MCD HP81 H . 0.000 MCD HP82 H . 0.000 MCD HP83 H . 0.000 MCD HOP3 H . 0.000 MCD HNP2 H . 0.000 MCD HP51 H . 0.000 MCD HP52 H . 0.000 MCD HP41 H . 0.000 MCD HP42 H . 0.000 MCD HNP1 H . 0.000 MCD HP21 H . 0.000 MCD HP22 H . 0.000 MCD HP11 H . 0.000 MCD HP12 H . 0.000 MCD H32 H . 0.000 MCD H33 H . 0.000 MCD HPS1 H . 0.000 MCD HPS2 H . 0.000 MCD HS2 H . 0.000 MCD HS31 H . 0.000 MCD HS32 H . 0.000 MCD HS33 H . 0.000 MCD 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 MCD C8 N9 single MCD C8 N7 double MCD C8 H8 single MCD N9 C4 single MCD N9 'C1'' single MCD C4 C5 single MCD C4 N3 double MCD C5 N7 single MCD C5 C6 double MCD N3 C2 single MCD C2 N1 double MCD C2 H2 single MCD N1 C6 single MCD C6 N6 single MCD N6 HN61 single MCD N6 HN62 single MCD 'C1'' 'C2'' single MCD 'C1'' 'O4'' single MCD 'C1'' 'H1'' single MCD 'C2'' 'O2'' single MCD 'C2'' 'C3'' single MCD 'C2'' 'H2'' single MCD 'O2'' 'HO2'' single MCD 'C3'' 'O3'' single MCD 'C3'' 'C4'' single MCD 'C3'' 'H3'' single MCD 'O3'' P3 single MCD 'C4'' 'O4'' single MCD 'C4'' 'C5'' single MCD 'C4'' 'H4'' single MCD 'C5'' 'O5'' single MCD 'C5'' 'H5'1' single MCD 'C5'' 'H5'2' single MCD 'O5'' P1 single MCD P1 O11 double MCD P1 O12 single MCD P1 O6 single MCD O12 H12 single MCD O6 P2 single MCD P2 O21 double MCD P2 O22 single MCD P2 O7 single MCD O22 H22 single MCD O7 CPB single MCD CPB CPA single MCD CPB HPB1 single MCD CPB HPB2 single MCD CPA CP7 single MCD CPA CP9 single MCD CPA CP8 single MCD CP7 OP3 single MCD CP7 CP6 single MCD CP7 HP7 single MCD CP9 HP91 single MCD CP9 HP92 single MCD CP9 HP93 single MCD CP8 HP81 single MCD CP8 HP82 single MCD CP8 HP83 single MCD OP3 HOP3 single MCD CP6 OP2 double MCD CP6 NP2 single MCD NP2 CP5 single MCD NP2 HNP2 single MCD CP5 CP4 single MCD CP5 HP51 single MCD CP5 HP52 single MCD CP4 CP3 single MCD CP4 HP41 single MCD CP4 HP42 single MCD CP3 OP1 double MCD CP3 NP1 single MCD NP1 CP2 single MCD NP1 HNP1 single MCD CP2 CP1 single MCD CP2 HP21 single MCD CP2 HP22 single MCD CP1 CPS single MCD CP1 HP11 single MCD CP1 HP12 single MCD P3 O31 double MCD P3 O32 single MCD P3 O33 single MCD O32 H32 single MCD O33 H33 single MCD CPS CS1 single MCD CPS HPS1 single MCD CPS HPS2 single MCD CS1 OS1 double MCD CS1 CS2 single MCD CS2 CS3 single MCD CS2 CS4 single MCD CS2 HS2 single MCD CS3 HS31 single MCD CS3 HS32 single MCD CS3 HS33 single MCD CS4 OS4 double MCD CS4 OS5 single MCD OS5 HOS5 single # data_comp_MCE # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MCE C1 C . 0.000 MCE C2 C . 0.000 MCE CL CL . 0.000 MCE H11 H . 0.000 MCE H12 H . 0.000 MCE H21 H . 0.000 MCE H22 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type MCE C1 C2 single MCE C1 H11 single MCE C1 H12 single MCE C2 CL single MCE C2 H21 single MCE C2 H22 single # data_comp_MCN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MCN N1 N . 0.000 MCN C2 C . 0.000 MCN N3 N . 0.000 MCN C4 C . 0.000 MCN C5 C . 0.000 MCN C6 C . 0.000 MCN O2 O . 0.000 MCN N4 N . 0.000 MCN C1* C . 0.000 MCN C2* C . 0.000 MCN O2* O . 0.000 MCN C3* C . 0.000 MCN C4* C . 0.000 MCN O4* O . 0.000 MCN O3* O . 0.000 MCN C5* C . 0.000 MCN O5* O . 0.000 MCN PA P . 0.000 MCN O1A O . 0.000 MCN O2A O . 0.000 MCN O3A O . 0.000 MCN PB P . 0.000 MCN O1B O . 0.000 MCN O2B O . 0.000 MCN O3B O . 0.000 MCN C10 C . 0.000 MCN 'C9'' C . 0.000 MCN 'C8'' C . 0.000 MCN 'S8'' S . 0.000 MCN 'C7'' C . 0.000 MCN 'S7'' S . 0.000 MCN 'C6'' C . 0.000 MCN C7 C . 0.000 MCN 'O9'' O . 0.000 MCN 'N5'' N . 0.000 MCN C4A C . 0.000 MCN 'N8'' N . 0.000 MCN C4B C . 0.000 MCN 'N1'' N . 0.000 MCN 'C2'' C . 0.000 MCN 'N2'' N . 0.000 MCN 'N3'' N . 0.000 MCN 'C4'' C . 0.000 MCN 'O4'' O . 0.000 MCN HN41 H . 0.000 MCN HN42 H . 0.000 MCN H5 H . 0.000 MCN H6 H . 0.000 MCN H1* H . 0.000 MCN H2* H . 0.000 MCN HO2* H . 0.000 MCN H3* H . 0.000 MCN HO3* H . 0.000 MCN H4* H . 0.000 MCN H5*1 H . 0.000 MCN H5*2 H . 0.000 MCN HOA2 H . 0.000 MCN HOB2 H . 0.000 MCN H101 H . 0.000 MCN H102 H . 0.000 MCN 'H9'' H . 0.000 MCN HS8 H . 0.000 MCN HS7 H . 0.000 MCN HN21 H . 0.000 MCN HN22 H . 0.000 MCN 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 MCN N1 C2 single MCN N1 C6 single MCN N1 C1* single MCN C2 N3 single MCN C2 O2 double MCN N3 C4 double MCN C4 C5 single MCN C4 N4 single MCN C5 C6 double MCN C5 H5 single MCN C6 H6 single MCN N4 HN41 single MCN N4 HN42 single MCN C1* C2* single MCN C1* O4* single MCN C1* H1* single MCN C2* C3* single MCN C2* O2* single MCN C2* H2* single MCN O2* HO2* single MCN C3* C4* single MCN C3* O3* single MCN C3* H3* single MCN C4* O4* single MCN C4* C5* single MCN C4* H4* single MCN O3* HO3* single MCN C5* O5* single MCN C5* H5*1 single MCN C5* H5*2 single MCN O5* PA single MCN PA O1A double MCN PA O2A single MCN PA O3A single MCN O2A HOA2 single MCN O3A PB single MCN PB O1B double MCN PB O2B single MCN PB O3B single MCN O2B HOB2 single MCN O3B C10 single MCN C10 'C9'' single MCN C10 H101 single MCN C10 H102 single MCN 'C9'' 'C8'' single MCN 'C9'' 'O9'' single MCN 'C9'' 'H9'' single MCN 'C8'' 'C7'' double MCN 'C8'' 'S8'' single MCN 'S8'' HS8 single MCN 'C7'' 'C6'' single MCN 'C7'' 'S7'' single MCN 'S7'' HS7 single MCN 'C6'' C7 single MCN 'C6'' 'N5'' double MCN C7 'O9'' single MCN C7 'N8'' double MCN 'N5'' C4A single MCN C4A 'C4'' double MCN C4A C4B single MCN 'N8'' C4B single MCN C4B 'N1'' double MCN 'N1'' 'C2'' single MCN 'C2'' 'N3'' double MCN 'C2'' 'N2'' single MCN 'N2'' HN21 single MCN 'N2'' HN22 single MCN 'N3'' 'C4'' single MCN 'C4'' 'O4'' single MCN 'O4'' HO4 single # data_comp_MCP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MCP N N . 0.000 MCP C1 C . 0.000 MCP C2 C . 0.000 MCP C3 C . 0.000 MCP C4 C . 0.000 MCP C5 C . 0.000 MCP C6 C . 0.000 MCP O1 O . 0.000 MCP O2 O . 0.000 MCP C7 C . 0.000 MCP HN H . 0.000 MCP H1 H . 0.000 MCP H21 H . 0.000 MCP H22 H . 0.000 MCP H3 H . 0.000 MCP H41 H . 0.000 MCP H42 H . 0.000 MCP H51 H . 0.000 MCP H52 H . 0.000 MCP HO2 H . 0.000 MCP H71 H . 0.000 MCP H72 H . 0.000 MCP 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 MCP N C1 single MCP N C5 single MCP N HN single MCP C1 C2 single MCP C1 C6 single MCP C1 H1 single MCP C2 C3 single MCP C2 H21 single MCP C2 H22 single MCP C3 C4 single MCP C3 C7 single MCP C3 H3 single MCP C4 C5 single MCP C4 H41 single MCP C4 H42 single MCP C5 H51 single MCP C5 H52 single MCP C6 O1 double MCP C6 O2 single MCP O2 HO2 single MCP C7 H71 single MCP C7 H72 single MCP C7 H73 single # data_comp_MCY # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MCY N N . 0.000 MCY CA C . 0.000 MCY CB C . 0.000 MCY SG S . 0.000 MCY CN C . 0.000 MCY C C . 0.000 MCY O O . 0.000 MCY OXT O . 0.000 MCY HN H . 0.000 MCY HA H . 0.000 MCY HB1 H . 0.000 MCY HB2 H . 0.000 MCY HG H . 0.000 MCY HCN1 H . 0.000 MCY HCN2 H . 0.000 MCY HCN3 H . 0.000 MCY 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 MCY N CA single MCY N CN single MCY N HN single MCY CA CB single MCY CA C single MCY CA HA single MCY CB SG single MCY CB HB1 single MCY CB HB2 single MCY SG HG single MCY CN HCN1 single MCY CN HCN2 single MCY CN HCN3 single MCY C O double MCY C OXT single MCY OXT HXT single # data_comp_MD2 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MD2 C1 C . 0.000 MD2 C6 C . 0.000 MD2 C7 C . 0.000 MD2 C11 C . 0.000 MD2 C12 C . 0.000 MD2 C2 C . 0.000 MD2 C3 C . 0.000 MD2 C4 C . 0.000 MD2 N5 N . 0.000 MD2 C8 C . 0.000 MD2 C9 C . 0.000 MD2 N10 N . 0.000 MD2 C13 C . 0.000 MD2 C14 C . 0.000 MD2 H11 H . 0.000 MD2 H12 H . 0.000 MD2 HC3 H . 0.000 MD2 HC41 H . 0.000 MD2 HC42 H . 0.000 MD2 HN5 H . 0.000 MD2 HC61 H . 0.000 MD2 HC62 H . 0.000 MD2 HC71 H . 0.000 MD2 HC72 H . 0.000 MD2 HC81 H . 0.000 MD2 HC82 H . 0.000 MD2 HC91 H . 0.000 MD2 HC92 H . 0.000 MD2 HN10 H . 0.000 MD2 H111 H . 0.000 MD2 H112 H . 0.000 MD2 HC12 H . 0.000 MD2 H141 H . 0.000 MD2 H142 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type MD2 C1 C2 double MD2 C1 H11 single MD2 C1 H12 single MD2 C6 C7 single MD2 C6 N5 single MD2 C6 HC61 single MD2 C6 HC62 single MD2 C7 C8 single MD2 C7 HC71 single MD2 C7 HC72 single MD2 C11 C12 single MD2 C11 N10 single MD2 C11 H111 single MD2 C11 H112 single MD2 C12 C13 double MD2 C12 HC12 single MD2 C2 C3 double MD2 C3 C4 single MD2 C3 HC3 single MD2 C4 N5 single MD2 C4 HC41 single MD2 C4 HC42 single MD2 N5 HN5 single MD2 C8 C9 single MD2 C8 HC81 single MD2 C8 HC82 single MD2 C9 N10 single MD2 C9 HC91 single MD2 C9 HC92 single MD2 N10 HN10 single MD2 C13 C14 double MD2 C14 H141 single MD2 C14 H142 single # data_comp_MDA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MDA C1 C . 0.000 MDA C2 C . 0.000 MDA C3 C . 0.000 MDA C4 C . 0.000 MDA C5 C . 0.000 MDA C6 C . 0.000 MDA 'C3'' C . 0.000 MDA O1 O . 0.000 MDA O5 O . 0.000 MDA O3 O . 0.000 MDA O4 O . 0.000 MDA H1 H . 0.000 MDA H21 H . 0.000 MDA H22 H . 0.000 MDA H4 H . 0.000 MDA H5 H . 0.000 MDA H61 H . 0.000 MDA H62 H . 0.000 MDA H63 H . 0.000 MDA 'H3'1' H . 0.000 MDA 'H3'2' H . 0.000 MDA 'H3'3' H . 0.000 MDA HO1 H . 0.000 MDA HO3 H . 0.000 MDA 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 MDA C1 C2 single MDA C1 O5 single MDA C1 O1 single MDA C1 H1 single MDA C2 C3 single MDA C2 H21 single MDA C2 H22 single MDA C3 C4 single MDA C3 O3 single MDA C3 'C3'' single MDA C4 C5 single MDA C4 O4 single MDA C4 H4 single MDA C5 C6 single MDA C5 O5 single MDA C5 H5 single MDA C6 H61 single MDA C6 H62 single MDA C6 H63 single MDA 'C3'' 'H3'1' single MDA 'C3'' 'H3'2' single MDA 'C3'' 'H3'3' single MDA O1 HO1 single MDA O3 HO3 single MDA O4 HO4 single # data_comp_MDC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MDC C1 C . 0.000 MDC C2 C . 0.000 MDC C3 C . 0.000 MDC O3 O . 0.000 MDC N4 N . 0.000 MDC C5 C . 0.000 MDC O5 O . 0.000 MDC C6 C . 0.000 MDC C7 C . 0.000 MDC N8 N . 0.000 MDC C9 C . 0.000 MDC O9 O . 0.000 MDC O11 O . 0.000 MDC C12 C . 0.000 MDC O12 O . 0.000 MDC C13 C . 0.000 MDC C14 C . 0.000 MDC C24 C . 0.000 MDC C28 C . 0.000 MDC C15 C . 0.000 MDC C16 C . 0.000 MDC C17 C . 0.000 MDC N17 N . 0.000 MDC C18 C . 0.000 MDC C19 C . 0.000 MDC C20 C . 0.000 MDC C21 C . 0.000 MDC C22 C . 0.000 MDC H11 H . 0.000 MDC H12 H . 0.000 MDC H21 H . 0.000 MDC H22 H . 0.000 MDC H6 H . 0.000 MDC H7 H . 0.000 MDC HN8 H . 0.000 MDC H14 H . 0.000 MDC H15 H . 0.000 MDC H16 H . 0.000 MDC H18 H . 0.000 MDC H191 H . 0.000 MDC H192 H . 0.000 MDC H201 H . 0.000 MDC H202 H . 0.000 MDC H203 H . 0.000 MDC H211 H . 0.000 MDC H212 H . 0.000 MDC H221 H . 0.000 MDC H222 H . 0.000 MDC H223 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type MDC C1 C2 single MDC C1 C5 single MDC C1 H11 single MDC C1 H12 single MDC C2 C3 single MDC C2 H21 single MDC C2 H22 single MDC C3 O3 double MDC C3 N4 single MDC N4 C5 single MDC N4 C6 single MDC C5 O5 double MDC C6 C7 double MDC C6 H6 single MDC C7 N8 single MDC C7 H7 single MDC N8 C9 single MDC N8 HN8 single MDC C9 O9 double MDC C9 C13 single MDC O11 C12 single MDC O11 C28 single MDC C12 O12 double MDC C12 C13 single MDC C13 C14 double MDC C14 C24 single MDC C14 H14 single MDC C24 C28 double MDC C24 C15 single MDC C28 C18 single MDC C15 C16 double MDC C15 H15 single MDC C16 C17 single MDC C16 H16 single MDC C17 N17 single MDC C17 C18 double MDC N17 C19 single MDC N17 C21 single MDC C18 H18 single MDC C19 C20 single MDC C19 H191 single MDC C19 H192 single MDC C20 H201 single MDC C20 H202 single MDC C20 H203 single MDC C21 C22 single MDC C21 H211 single MDC C21 H212 single MDC C22 H221 single MDC C22 H222 single MDC C22 H223 single # data_comp_MDG # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MDG PB P . 0.000 MDG O1B O . 0.000 MDG O2B O . 0.000 MDG O3B O . 0.000 MDG O3A O . 0.000 MDG PA P . 0.000 MDG O1A O . 0.000 MDG O2A O . 0.000 MDG O5* O . 0.000 MDG C5* C . 0.000 MDG C4* C . 0.000 MDG O4* O . 0.000 MDG C3* C . 0.000 MDG O3* O . 0.000 MDG C2* C . 0.000 MDG O2* O . 0.000 MDG C1* C . 0.000 MDG N9 N . 0.000 MDG C8 C . 0.000 MDG N7 N . 0.000 MDG CM7 C . 0.000 MDG C5 C . 0.000 MDG C6 C . 0.000 MDG O6 O . 0.000 MDG N1 N . 0.000 MDG C2 C . 0.000 MDG N2 N . 0.000 MDG N3 N . 0.000 MDG C4 C . 0.000 MDG HOB2 H . 0.000 MDG HOB3 H . 0.000 MDG HOA2 H . 0.000 MDG H1* H . 0.000 MDG H2* H . 0.000 MDG H3* H . 0.000 MDG H4* H . 0.000 MDG HO2* H . 0.000 MDG HO3* H . 0.000 MDG H5*1 H . 0.000 MDG H5*2 H . 0.000 MDG H81 H . 0.000 MDG H82 H . 0.000 MDG HM71 H . 0.000 MDG HM72 H . 0.000 MDG HM73 H . 0.000 MDG HN1 H . 0.000 MDG HN21 H . 0.000 MDG 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 MDG PB O1B double MDG PB O2B single MDG PB O3B single MDG PB O3A single MDG O2B HOB2 single MDG O3B HOB3 single MDG O3A PA single MDG PA O1A double MDG PA O2A single MDG PA O5* single MDG O2A HOA2 single MDG O5* C5* single MDG C5* C4* single MDG C5* H5*1 single MDG C5* H5*2 single MDG C4* O4* single MDG C4* C3* single MDG C4* H4* single MDG O4* C1* single MDG C3* O3* single MDG C3* C2* single MDG C3* H3* single MDG O3* HO3* single MDG C2* O2* single MDG C2* C1* single MDG C2* H2* single MDG O2* HO2* single MDG C1* N9 single MDG C1* H1* single MDG N9 C8 single MDG N9 C4 single MDG C8 N7 single MDG C8 H81 single MDG C8 H82 single MDG N7 C5 single MDG N7 CM7 single MDG CM7 HM71 single MDG CM7 HM72 single MDG CM7 HM73 single MDG C5 C6 single MDG C5 C4 double MDG C6 O6 double MDG C6 N1 single MDG N1 C2 single MDG N1 HN1 single MDG C2 N2 single MDG C2 N3 double MDG N2 HN21 single MDG N2 HN22 single MDG N3 C4 single # data_comp_MDH # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MDH N N . 0.000 MDH CM C . 0.000 MDH CA C . 0.000 MDH C C . 0.000 MDH O O . 0.000 MDH OXT O . 0.000 MDH CB C . 0.000 MDH CG C . 0.000 MDH HN H . 0.000 MDH HM1 H . 0.000 MDH HM2 H . 0.000 MDH HM3 H . 0.000 MDH HXT H . 0.000 MDH HB H . 0.000 MDH HG1 H . 0.000 MDH HG2 H . 0.000 MDH HG3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type MDH N CA single MDH N CM single MDH N HN single MDH CM HM1 single MDH CM HM2 single MDH CM HM3 single MDH CA CB double MDH CA C single MDH C O double MDH C OXT single MDH OXT HXT single MDH CB CG single MDH CB HB single MDH CG HG1 single MDH CG HG2 single MDH CG HG3 single # data_comp_MDL # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MDL C1 C . 0.000 MDL N2 N . 0.000 MDL C6 C . 0.000 MDL C7 C . 0.000 MDL N8 N . 0.000 MDL O9 O . 0.000 MDL C11 C . 0.000 MDL C12 C . 0.000 MDL C15 C . 0.000 MDL C18 C . 0.000 MDL C21 C . 0.000 MDL N23 N . 0.000 MDL O24 O . 0.000 MDL C25 C . 0.000 MDL C26 C . 0.000 MDL C27 C . 0.000 MDL C30 C . 0.000 MDL C31 C . 0.000 MDL C32 C . 0.000 MDL N33 N . 0.000 MDL C34 C . 0.000 MDL C35 C . 0.000 MDL C36 C . 0.000 MDL C37 C . 0.000 MDL C44 C . 0.000 MDL O46 O . 0.000 MDL C47 C . 0.000 MDL F48 F . 0.000 MDL F49 F . 0.000 MDL C50 C . 0.000 MDL F51 F . 0.000 MDL F52 F . 0.000 MDL F53 F . 0.000 MDL C55 C . 0.000 MDL C57 C . 0.000 MDL C60 C . 0.000 MDL C61 C . 0.000 MDL C62 C . 0.000 MDL C63 C . 0.000 MDL C64 C . 0.000 MDL H11 H . 0.000 MDL H12 H . 0.000 MDL H13 H . 0.000 MDL HN2 H . 0.000 MDL H6 H . 0.000 MDL H111 H . 0.000 MDL H112 H . 0.000 MDL H121 H . 0.000 MDL H122 H . 0.000 MDL H151 H . 0.000 MDL H152 H . 0.000 MDL H18 H . 0.000 MDL HN3 H . 0.000 MDL H25 H . 0.000 MDL H261 H . 0.000 MDL H262 H . 0.000 MDL H30 H . 0.000 MDL HN33 H . 0.000 MDL H34 H . 0.000 MDL H35 H . 0.000 MDL H36 H . 0.000 MDL H37 H . 0.000 MDL H551 H . 0.000 MDL H552 H . 0.000 MDL H60 H . 0.000 MDL H61 H . 0.000 MDL H62 H . 0.000 MDL H63 H . 0.000 MDL H64 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type MDL C1 N2 single MDL C1 H11 single MDL C1 H12 single MDL C1 H13 single MDL N2 C6 single MDL N2 HN2 single MDL C6 C7 single MDL C6 C55 single MDL C6 H6 single MDL C7 N8 single MDL C7 O9 double MDL N8 C11 single MDL N8 C18 single MDL C11 C12 single MDL C11 H111 single MDL C11 H112 single MDL C12 C15 single MDL C12 H121 single MDL C12 H122 single MDL C15 C18 single MDL C15 H151 single MDL C15 H152 single MDL C18 C21 single MDL C18 H18 single MDL C21 N23 single MDL C21 O24 double MDL N23 C25 single MDL N23 HN3 single MDL C25 C26 single MDL C25 C44 single MDL C25 H25 single MDL C26 C27 single MDL C26 H261 single MDL C26 H262 single MDL C27 C30 double MDL C27 C31 single MDL C30 N33 single MDL C30 H30 single MDL C31 C32 double MDL C31 C37 single MDL C32 N33 single MDL C32 C34 single MDL N33 HN33 single MDL C34 C35 double MDL C34 H34 single MDL C35 C36 single MDL C35 H35 single MDL C36 C37 double MDL C36 H36 single MDL C37 H37 single MDL C44 C47 single MDL C44 O46 double MDL C47 C50 single MDL C47 F48 single MDL C47 F49 single MDL C50 F51 single MDL C50 F52 single MDL C50 F53 single MDL C55 C57 single MDL C55 H551 single MDL C55 H552 single MDL C57 C60 double MDL C57 C64 single MDL C60 C61 single MDL C60 H60 single MDL C61 C62 double MDL C61 H61 single MDL C62 C63 single MDL C62 H62 single MDL C63 C64 double MDL C63 H63 single MDL C64 H64 single # data_comp_MDM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MDM C1 C . 0.000 MDM C2 C . 0.000 MDM C3 C . 0.000 MDM C4 C . 0.000 MDM C5 C . 0.000 MDM C6 C . 0.000 MDM O2 O . 0.000 MDM O3 O . 0.000 MDM O4 O . 0.000 MDM O5 O . 0.000 MDM O6 O . 0.000 MDM 'C1'' C . 0.000 MDM 'C2'' C . 0.000 MDM 'C3'' C . 0.000 MDM 'C4'' C . 0.000 MDM 'C5'' C . 0.000 MDM 'C6'' C . 0.000 MDM 'C7'' C . 0.000 MDM 'O1'' O . 0.000 MDM 'O2'' O . 0.000 MDM 'O3'' O . 0.000 MDM 'O4'' O . 0.000 MDM 'O5'' O . 0.000 MDM 'O6'' O . 0.000 MDM H1 H . 0.000 MDM H2 H . 0.000 MDM H3 H . 0.000 MDM H4 H . 0.000 MDM H5 H . 0.000 MDM H61 H . 0.000 MDM H62 H . 0.000 MDM HO2 H . 0.000 MDM HO3 H . 0.000 MDM HO4 H . 0.000 MDM HO6 H . 0.000 MDM 'H1'' H . 0.000 MDM 'H2'' H . 0.000 MDM 'H3'' H . 0.000 MDM 'H4'' H . 0.000 MDM 'H5'' H . 0.000 MDM 'H6'1' H . 0.000 MDM 'H6'2' H . 0.000 MDM 'H7'1' H . 0.000 MDM 'H7'2' H . 0.000 MDM 'H7'3' H . 0.000 MDM 'HO2'' H . 0.000 MDM 'HO4'' H . 0.000 MDM '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 MDM C1 'O3'' single MDM C1 C2 single MDM C1 O5 single MDM C1 H1 single MDM C2 C3 single MDM C2 O2 single MDM C2 H2 single MDM C3 C4 single MDM C3 O3 single MDM C3 H3 single MDM C4 C5 single MDM C4 O4 single MDM C4 H4 single MDM C5 C6 single MDM C5 O5 single MDM C5 H5 single MDM C6 O6 single MDM C6 H61 single MDM C6 H62 single MDM O2 HO2 single MDM O3 HO3 single MDM O4 HO4 single MDM O6 HO6 single MDM 'C1'' 'C2'' single MDM 'C1'' 'O1'' single MDM 'C1'' 'O5'' single MDM 'C1'' 'H1'' single MDM 'C2'' 'C3'' single MDM 'C2'' 'O2'' single MDM 'C2'' 'H2'' single MDM 'C3'' 'C4'' single MDM 'C3'' 'O3'' single MDM 'C3'' 'H3'' single MDM 'C4'' 'C5'' single MDM 'C4'' 'O4'' single MDM 'C4'' 'H4'' single MDM 'C5'' 'C6'' single MDM 'C5'' 'O5'' single MDM 'C5'' 'H5'' single MDM 'C6'' 'O6'' single MDM 'C6'' 'H6'1' single MDM 'C6'' 'H6'2' single MDM 'C7'' 'O1'' single MDM 'C7'' 'H7'1' single MDM 'C7'' 'H7'2' single MDM 'C7'' 'H7'3' single MDM 'O2'' 'HO2'' single MDM 'O4'' 'HO4'' single MDM 'O6'' 'HO6'' single # data_comp_MDP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MDP C1 C . 0.000 MDP O1 O . 0.000 MDP C2 C . 0.000 MDP N2 N . 0.000 MDP C3 C . 0.000 MDP O3 O . 0.000 MDP C4 C . 0.000 MDP O4 O . 0.000 MDP C5 C . 0.000 MDP O5 O . 0.000 MDP C6 C . 0.000 MDP O6 O . 0.000 MDP C7 C . 0.000 MDP C8 C . 0.000 MDP O8 O . 0.000 MDP O9 O . 0.000 MDP C9 C . 0.000 MDP C10 C . 0.000 MDP O10 O . 0.000 MDP O11 O . 0.000 MDP C11 C . 0.000 MDP H1 H . 0.000 MDP HO1 H . 0.000 MDP H2 H . 0.000 MDP H3 H . 0.000 MDP H4 H . 0.000 MDP HO4 H . 0.000 MDP H5 H . 0.000 MDP H61 H . 0.000 MDP H62 H . 0.000 MDP HO6 H . 0.000 MDP H7 H . 0.000 MDP HO9 H . 0.000 MDP H91 H . 0.000 MDP H92 H . 0.000 MDP H93 H . 0.000 MDP H11 H . 0.000 MDP H111 H . 0.000 MDP H112 H . 0.000 MDP H113 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type MDP C1 C2 single MDP C1 O1 single MDP C1 O5 single MDP C1 H1 single MDP O1 HO1 single MDP C2 C3 single MDP C2 N2 single MDP C2 H2 single MDP N2 C10 single MDP N2 C11 single MDP C3 C4 single MDP C3 O3 single MDP C3 H3 single MDP O3 C7 single MDP C4 C5 single MDP C4 O4 single MDP C4 H4 single MDP O4 HO4 single MDP C5 C6 single MDP C5 O5 single MDP C5 H5 single MDP C6 O6 single MDP C6 H61 single MDP C6 H62 single MDP O6 HO6 single MDP C7 C8 single MDP C7 C9 single MDP C7 H7 single MDP C8 O8 double MDP C8 O9 single MDP O9 HO9 single MDP C9 H91 single MDP C9 H92 single MDP C9 H93 single MDP C10 O10 double MDP C10 O11 single MDP O11 H11 single MDP C11 H111 single MDP C11 H112 single MDP C11 H113 single # data_comp_MEB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MEB C1 C . 0.000 MEB C2 C . 0.000 MEB C3 C . 0.000 MEB 'C1'' C . 0.000 MEB H2 H . 0.000 MEB H3 H . 0.000 MEB 'H1'1' H . 0.000 MEB 'H1'2' H . 0.000 MEB 'H1'3' 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 MEB C1 C2 double MEB C1 C3 single MEB C1 'C1'' single MEB C2 H2 single MEB C3 H3 single MEB 'C1'' 'H1'1' single MEB 'C1'' 'H1'2' single MEB 'C1'' 'H1'3' single # data_comp_MEN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MEN N N . 0.000 MEN CA C . 0.000 MEN C C . 0.000 MEN O O . 0.000 MEN CB C . 0.000 MEN CG C . 0.000 MEN OD1 O . 0.000 MEN ND2 N . 0.000 MEN CE2 C . 0.000 MEN OXT O . 0.000 MEN H H . 0.000 MEN HN2 H . 0.000 MEN HA H . 0.000 MEN HB1 H . 0.000 MEN HB2 H . 0.000 MEN HD2 H . 0.000 MEN HE21 H . 0.000 MEN HE22 H . 0.000 MEN HE23 H . 0.000 MEN 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 MEN N CA single MEN N H single MEN N HN2 single MEN CA C single MEN CA CB single MEN CA HA single MEN C O double MEN C OXT single MEN CB CG single MEN CB HB1 single MEN CB HB2 single MEN CG OD1 double MEN CG ND2 single MEN ND2 CE2 single MEN ND2 HD2 single MEN CE2 HE21 single MEN CE2 HE22 single MEN CE2 HE23 single MEN OXT HXT single # data_comp_MEV # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MEV C8 C . 0.000 MEV O8 O . 0.000 MEV C2 C . 0.000 MEV C3 C . 0.000 MEV O7 O . 0.000 MEV C4 C . 0.000 MEV C5 C . 0.000 MEV O3 O . 0.000 MEV O4 O . -1.000 MEV C6 C . 0.000 MEV HX2 H . 0.000 MEV HX H . 0.000 MEV H41 H . 0.000 MEV H42 H . 0.000 MEV H61 H . 0.000 MEV H62 H . 0.000 MEV H63 H . 0.000 MEV H21 H . 0.000 MEV H22 H . 0.000 MEV H81 H . 0.000 MEV 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 MEV C8 O8 single MEV C8 C2 single MEV C8 H81 single MEV C8 H82 single MEV O8 HX2 single MEV C2 C3 single MEV C2 H21 single MEV C2 H22 single MEV C3 O7 single MEV C3 C4 single MEV C3 C6 single MEV O7 HX single MEV C4 C5 single MEV C4 H41 single MEV C4 H42 single MEV C5 O3 double MEV C5 O4 single MEV C6 H61 single MEV C6 H62 single MEV C6 H63 single # data_comp_MF2 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MF2 C2 C . 0.000 MF2 C3 C . 0.000 MF2 O4 O . 0.000 MF2 C7 C . 0.000 MF2 C8 C . 0.000 MF2 C9 C . 0.000 MF2 C10 C . 0.000 MF2 C11 C . 0.000 MF2 C12 C . 0.000 MF2 C13 C . 0.000 MF2 C14 C . 0.000 MF2 C15 C . 0.000 MF2 C16 C . 0.000 MF2 N1 N . 0.000 MF2 C5 C . 0.000 MF2 C6 C . 0.000 MF2 N17 N . 0.000 MF2 C18 C . 0.000 MF2 O19 O . 0.000 MF2 H21 H . 0.000 MF2 H22 H . 0.000 MF2 H3 H . 0.000 MF2 H71 H . 0.000 MF2 H72 H . 0.000 MF2 H73 H . 0.000 MF2 H81 H . 0.000 MF2 H82 H . 0.000 MF2 H83 H . 0.000 MF2 H91 H . 0.000 MF2 H92 H . 0.000 MF2 H101 H . 0.000 MF2 H102 H . 0.000 MF2 H111 H . 0.000 MF2 H112 H . 0.000 MF2 H121 H . 0.000 MF2 H122 H . 0.000 MF2 H131 H . 0.000 MF2 H132 H . 0.000 MF2 H141 H . 0.000 MF2 H142 H . 0.000 MF2 H151 H . 0.000 MF2 H152 H . 0.000 MF2 H161 H . 0.000 MF2 H162 H . 0.000 MF2 H5 H . 0.000 MF2 H61 H . 0.000 MF2 H62 H . 0.000 MF2 HNH H . 0.000 MF2 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 MF2 C2 C3 single MF2 C2 N1 single MF2 C2 H21 single MF2 C2 H22 single MF2 C3 O4 single MF2 C3 C8 single MF2 C3 H3 single MF2 O4 C5 single MF2 C7 C5 single MF2 C7 H71 single MF2 C7 H72 single MF2 C7 H73 single MF2 C8 H81 single MF2 C8 H82 single MF2 C8 H83 single MF2 C9 C10 single MF2 C9 N1 single MF2 C9 H91 single MF2 C9 H92 single MF2 C10 C11 single MF2 C10 H101 single MF2 C10 H102 single MF2 C11 C12 single MF2 C11 H111 single MF2 C11 H112 single MF2 C12 C13 single MF2 C12 H121 single MF2 C12 H122 single MF2 C13 C14 single MF2 C13 H131 single MF2 C13 H132 single MF2 C14 C15 single MF2 C14 H141 single MF2 C14 H142 single MF2 C15 C16 single MF2 C15 H151 single MF2 C15 H152 single MF2 C16 N17 single MF2 C16 H161 single MF2 C16 H162 single MF2 N1 C6 single MF2 C5 C6 single MF2 C5 H5 single MF2 C6 H61 single MF2 C6 H62 single MF2 N17 C18 single MF2 N17 HNH single MF2 C18 O19 double MF2 C18 H18 single # data_comp_MF3 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MF3 N N . 0.000 MF3 CA C . 0.000 MF3 C C . 0.000 MF3 O O . 0.000 MF3 CB C . 0.000 MF3 CG C . 0.000 MF3 SD S . 0.000 MF3 CE C . 0.000 MF3 OXT O . 0.000 MF3 FZ1 F . 0.000 MF3 FZ2 F . 0.000 MF3 FZ3 F . 0.000 MF3 H H . 0.000 MF3 HN2 H . 0.000 MF3 HA H . 0.000 MF3 HB1 H . 0.000 MF3 HB2 H . 0.000 MF3 HG1 H . 0.000 MF3 HG2 H . 0.000 MF3 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 MF3 N CA single MF3 N H single MF3 N HN2 single MF3 CA C single MF3 CA CB single MF3 CA HA single MF3 C O double MF3 C OXT single MF3 CB CG single MF3 CB HB1 single MF3 CB HB2 single MF3 CG SD single MF3 CG HG1 single MF3 CG HG2 single MF3 SD CE single MF3 CE FZ1 single MF3 CE FZ2 single MF3 CE FZ3 single MF3 OXT HXT single # data_comp_MFB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MFB C1 C . 0.000 MFB C2 C . 0.000 MFB C3 C . 0.000 MFB C4 C . 0.000 MFB C5 C . 0.000 MFB C6 C . 0.000 MFB O1 O . 0.000 MFB O2 O . 0.000 MFB O3 O . 0.000 MFB O4 O . 0.000 MFB O5 O . 0.000 MFB CM C . 0.000 MFB H1 H . 0.000 MFB H2 H . 0.000 MFB H3 H . 0.000 MFB H4 H . 0.000 MFB H5 H . 0.000 MFB H61 H . 0.000 MFB H62 H . 0.000 MFB H63 H . 0.000 MFB HO2 H . 0.000 MFB HO3 H . 0.000 MFB HO4 H . 0.000 MFB HM1 H . 0.000 MFB HM2 H . 0.000 MFB 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 MFB C1 C2 single MFB C1 O1 single MFB C1 O5 single MFB C1 H1 single MFB C2 C3 single MFB C2 O2 single MFB C2 H2 single MFB C3 C4 single MFB C3 O3 single MFB C3 H3 single MFB C4 C5 single MFB C4 O4 single MFB C4 H4 single MFB C5 C6 single MFB C5 O5 single MFB C5 H5 single MFB C6 H61 single MFB C6 H62 single MFB C6 H63 single MFB O1 CM single MFB O2 HO2 single MFB O3 HO3 single MFB O4 HO4 single MFB CM HM1 single MFB CM HM2 single MFB CM HM3 single # data_comp_MFD # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MFD N3 N . 0.000 MFD C2 C . 0.000 MFD C1 C . 0.000 MFD O1 O . 0.000 MFD OXT O . 0.000 MFD C3 C . 0.000 MFD CM2 C . 0.000 MFD C7 C . 0.000 MFD C6 C . 0.000 MFD C5 C . 0.000 MFD C4 C . 0.000 MFD 'C'' C . 0.000 MFD C9 C . 0.000 MFD C8 C . 0.000 MFD 'C4'' C . 0.000 MFD 'C3'' C . 0.000 MFD 'C2'' C . 0.000 MFD 'C1'' C . 0.000 MFD 'C6'' C . 0.000 MFD 'C5'' C . 0.000 MFD O9 O . 0.000 MFD CM9 C . 0.000 MFD CM8 C . 0.000 MFD CM6 C . 0.000 MFD HN31 H . 0.000 MFD HN32 H . 0.000 MFD H2 H . 0.000 MFD H3 H . 0.000 MFD HM21 H . 0.000 MFD HM22 H . 0.000 MFD HM23 H . 0.000 MFD H7 H . 0.000 MFD H5 H . 0.000 MFD H4 H . 0.000 MFD 'H'1' H . 0.000 MFD 'H'2' H . 0.000 MFD H9 H . 0.000 MFD H8 H . 0.000 MFD 'H4'' H . 0.000 MFD 'H3'' H . 0.000 MFD 'H2'' H . 0.000 MFD 'H6'' H . 0.000 MFD 'H5'' H . 0.000 MFD HM91 H . 0.000 MFD HM92 H . 0.000 MFD HM93 H . 0.000 MFD HM81 H . 0.000 MFD HM82 H . 0.000 MFD HM83 H . 0.000 MFD HM61 H . 0.000 MFD HM62 H . 0.000 MFD HM63 H . 0.000 MFD 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 MFD N3 C3 single MFD N3 HN31 single MFD N3 HN32 single MFD C2 C1 single MFD C2 C3 single MFD C2 CM2 single MFD C2 H2 single MFD C1 O1 double MFD C1 OXT single MFD OXT HXT single MFD C3 C4 single MFD C3 H3 single MFD CM2 HM21 single MFD CM2 HM22 single MFD CM2 HM23 single MFD C7 C6 double MFD C7 C8 single MFD C7 H7 single MFD C6 C5 single MFD C6 CM6 single MFD C5 C4 double MFD C5 H5 single MFD C4 H4 single MFD 'C'' C9 single MFD 'C'' 'C1'' single MFD 'C'' 'H'1' single MFD 'C'' 'H'2' single MFD C9 C8 single MFD C9 O9 single MFD C9 H9 single MFD C8 CM8 single MFD C8 H8 single MFD 'C4'' 'C3'' double MFD 'C4'' 'C5'' single MFD 'C4'' 'H4'' single MFD 'C3'' 'C2'' single MFD 'C3'' 'H3'' single MFD 'C2'' 'C1'' double MFD 'C2'' 'H2'' single MFD 'C1'' 'C6'' single MFD 'C6'' 'C5'' double MFD 'C6'' 'H6'' single MFD 'C5'' 'H5'' single MFD O9 CM9 single MFD CM9 HM91 single MFD CM9 HM92 single MFD CM9 HM93 single MFD CM8 HM81 single MFD CM8 HM82 single MFD CM8 HM83 single MFD CM6 HM61 single MFD CM6 HM62 single MFD CM6 HM63 single # data_comp_MFU # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MFU C1 C . 0.000 MFU C2 C . 0.000 MFU C3 C . 0.000 MFU C4 C . 0.000 MFU C5 C . 0.000 MFU C6 C . 0.000 MFU O1 O . 0.000 MFU O2 O . 0.000 MFU O3 O . 0.000 MFU O4 O . 0.000 MFU O5 O . 0.000 MFU CM C . 0.000 MFU H1 H . 0.000 MFU H2 H . 0.000 MFU H3 H . 0.000 MFU H4 H . 0.000 MFU H5 H . 0.000 MFU H61 H . 0.000 MFU H62 H . 0.000 MFU H63 H . 0.000 MFU HO2 H . 0.000 MFU HO3 H . 0.000 MFU HO4 H . 0.000 MFU HM1 H . 0.000 MFU HM2 H . 0.000 MFU 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 MFU C1 C2 single MFU C1 O1 single MFU C1 O5 single MFU C1 H1 single MFU C2 C3 single MFU C2 O2 single MFU C2 H2 single MFU C3 C4 single MFU C3 O3 single MFU C3 H3 single MFU C4 C5 single MFU C4 O4 single MFU C4 H4 single MFU C5 C6 single MFU C5 O5 single MFU C5 H5 single MFU C6 H61 single MFU C6 H62 single MFU C6 H63 single MFU O1 CM single MFU O2 HO2 single MFU O3 HO3 single MFU O4 HO4 single MFU CM HM1 single MFU CM HM2 single MFU CM HM3 single # data_comp_MG7 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MG7 N9 N . 0.000 MG7 C8 C . 0.000 MG7 N7 N . 1.000 MG7 C5 C . 0.000 MG7 C6 C . 0.000 MG7 O6 O . 0.000 MG7 N1 N . 0.000 MG7 C2 C . 0.000 MG7 N2 N . 0.000 MG7 N3 N . 0.000 MG7 C4 C . 0.000 MG7 'O5'' O . 0.000 MG7 'C5'' C . 0.000 MG7 'C4'' C . 0.000 MG7 'O4'' O . 0.000 MG7 'C1'' C . 0.000 MG7 CN7 C . 0.000 MG7 'C2'' C . 0.000 MG7 'O2'' O . 0.000 MG7 'C3'' C . 0.000 MG7 'O3'' O . 0.000 MG7 H8 H . 0.000 MG7 HN1 H . 0.000 MG7 HN21 H . 0.000 MG7 HN22 H . 0.000 MG7 'HO5'' H . 0.000 MG7 'H5'1' H . 0.000 MG7 'H5'2' H . 0.000 MG7 'H4'' H . 0.000 MG7 'H1'' H . 0.000 MG7 H71 H . 0.000 MG7 H72 H . 0.000 MG7 H73 H . 0.000 MG7 'H2'' H . 0.000 MG7 'HO2'' H . 0.000 MG7 'H3'' H . 0.000 MG7 '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 MG7 N9 C8 single MG7 N9 C4 single MG7 N9 'C1'' single MG7 C8 N7 double MG7 C8 H8 single MG7 N7 C5 single MG7 N7 CN7 single MG7 C5 C6 single MG7 C5 C4 double MG7 C6 O6 double MG7 C6 N1 single MG7 N1 C2 single MG7 N1 HN1 single MG7 C2 N2 single MG7 C2 N3 double MG7 N2 HN21 single MG7 N2 HN22 single MG7 N3 C4 single MG7 'O5'' 'C5'' single MG7 'O5'' 'HO5'' single MG7 'C5'' 'C4'' single MG7 'C5'' 'H5'1' single MG7 'C5'' 'H5'2' single MG7 'C4'' 'O4'' single MG7 'C4'' 'C3'' single MG7 'C4'' 'H4'' single MG7 'O4'' 'C1'' single MG7 'C1'' 'C2'' single MG7 'C1'' 'H1'' single MG7 CN7 H71 single MG7 CN7 H72 single MG7 CN7 H73 single MG7 'C2'' 'O2'' single MG7 'C2'' 'C3'' single MG7 'C2'' 'H2'' single MG7 'O2'' 'HO2'' single MG7 'C3'' 'O3'' single MG7 'C3'' 'H3'' single MG7 'O3'' 'HO3'' single # data_comp_MGA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MGA C1 C . 0.000 MGA C2 C . 0.000 MGA C3 C . 0.000 MGA C4 C . 0.000 MGA C5 C . 0.000 MGA C6 C . 0.000 MGA C7 C . 0.000 MGA O1 O . 0.000 MGA O2 O . 0.000 MGA O3 O . 0.000 MGA O4 O . 0.000 MGA O5 O . 0.000 MGA O6 O . 0.000 MGA H1 H . 0.000 MGA H2 H . 0.000 MGA H3 H . 0.000 MGA H4 H . 0.000 MGA H5 H . 0.000 MGA H61 H . 0.000 MGA H62 H . 0.000 MGA H71 H . 0.000 MGA H72 H . 0.000 MGA H73 H . 0.000 MGA HO2 H . 0.000 MGA HO3 H . 0.000 MGA HO4 H . 0.000 MGA 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 MGA C1 C2 single MGA C1 O1 single MGA C1 O5 single MGA C1 H1 single MGA C2 C3 single MGA C2 O2 single MGA C2 H2 single MGA C3 C4 single MGA C3 O3 single MGA C3 H3 single MGA C4 C5 single MGA C4 O4 single MGA C4 H4 single MGA C5 C6 single MGA C5 O5 single MGA C5 H5 single MGA C6 O6 single MGA C6 H61 single MGA C6 H62 single MGA C7 O1 single MGA C7 H71 single MGA C7 H72 single MGA C7 H73 single MGA O2 HO2 single MGA O3 HO3 single MGA O4 HO4 single MGA O6 HO6 single # data_comp_MGD # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MGD PB P . 0.000 MGD O1B O . 0.000 MGD O2B O . 0.000 MGD O3B O . 0.000 MGD O3A O . 0.000 MGD PA P . 0.000 MGD O1A O . 0.000 MGD O2A O . 0.000 MGD 'O5'' O . 0.000 MGD 'C5'' C . 0.000 MGD 'C4'' C . 0.000 MGD 'O4'' O . 0.000 MGD 'C3'' C . 0.000 MGD 'O3'' O . 0.000 MGD 'C2'' C . 0.000 MGD 'O2'' O . 0.000 MGD 'C1'' C . 0.000 MGD N9 N . 0.000 MGD C8 C . 0.000 MGD N7 N . 0.000 MGD C5 C . 0.000 MGD C6 C . 0.000 MGD O6 O . 0.000 MGD N1 N . 0.000 MGD C2 C . 0.000 MGD N2 N . 0.000 MGD N3 N . 0.000 MGD C4 C . 0.000 MGD C10 C . 0.000 MGD C11 C . 0.000 MGD O11 O . 0.000 MGD C12 C . 0.000 MGD S12 S . 0.000 MGD C13 C . 0.000 MGD S13 S . 0.000 MGD C14 C . 0.000 MGD N15 N . 0.000 MGD C16 C . 0.000 MGD C17 C . 0.000 MGD O17 O . 0.000 MGD N18 N . 0.000 MGD C19 C . 0.000 MGD N19 N . 0.000 MGD N20 N . 0.000 MGD C21 C . 0.000 MGD N22 N . 0.000 MGD C23 C . 0.000 MGD HOB2 H . 0.000 MGD HOA2 H . 0.000 MGD 'H1'' H . 0.000 MGD 'H2'' H . 0.000 MGD 'H3'' H . 0.000 MGD 'H4'' H . 0.000 MGD 'HO2'' H . 0.000 MGD 'HO3'' H . 0.000 MGD 'H5'1' H . 0.000 MGD 'H5'2' H . 0.000 MGD H8 H . 0.000 MGD HN1 H . 0.000 MGD HN21 H . 0.000 MGD HN22 H . 0.000 MGD H101 H . 0.000 MGD H102 H . 0.000 MGD H11 H . 0.000 MGD H12 H . 0.000 MGD H13 H . 0.000 MGD H14 H . 0.000 MGD H15 H . 0.000 MGD H18 H . 0.000 MGD H191 H . 0.000 MGD H192 H . 0.000 MGD H22 H . 0.000 MGD 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 MGD PB 'O5'' single MGD PB O1B double MGD PB O2B single MGD PB O3B single MGD O2B HOB2 single MGD O3B PA single MGD O3A PA single MGD O3A C10 single MGD PA O1A double MGD PA O2A single MGD O2A HOA2 single MGD 'O5'' 'C5'' single MGD 'C5'' 'C4'' single MGD 'C5'' 'H5'1' single MGD 'C5'' 'H5'2' single MGD 'C4'' 'O4'' single MGD 'C4'' 'C3'' single MGD 'C4'' 'H4'' single MGD 'O4'' 'C1'' single MGD 'C3'' 'O3'' single MGD 'C3'' 'C2'' single MGD 'C3'' 'H3'' single MGD 'O3'' 'HO3'' single MGD 'C2'' 'O2'' single MGD 'C2'' 'C1'' single MGD 'C2'' 'H2'' single MGD 'O2'' 'HO2'' single MGD 'C1'' N9 single MGD 'C1'' 'H1'' single MGD N9 C8 single MGD N9 C4 single MGD C8 N7 double MGD C8 H8 single MGD N7 C5 single MGD C5 C6 single MGD C5 C4 double MGD C6 O6 double MGD C6 N1 single MGD N1 C2 single MGD N1 HN1 single MGD C2 N2 single MGD C2 N3 double MGD N2 HN21 single MGD N2 HN22 single MGD N3 C4 single MGD C10 C11 single MGD C10 H101 single MGD C10 H102 single MGD C11 C12 single MGD C11 O11 single MGD C11 H11 single MGD O11 C23 single MGD C12 C13 double MGD C12 S12 single MGD S12 H12 single MGD C13 C14 single MGD C13 S13 single MGD S13 H13 single MGD C14 N15 single MGD C14 C23 single MGD C14 H14 single MGD N15 C16 single MGD N15 H15 single MGD C16 C17 single MGD C16 C21 double MGD C17 N18 single MGD C17 O17 double MGD N18 C19 single MGD N18 H18 single MGD C19 N19 single MGD C19 N20 double MGD N19 H191 single MGD N19 H192 single MGD N20 C21 single MGD C21 N22 single MGD N22 C23 single MGD N22 H22 single MGD C23 H23 single # data_comp_MGL # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MGL C1 C . 0.000 MGL C2 C . 0.000 MGL C3 C . 0.000 MGL C4 C . 0.000 MGL C5 C . 0.000 MGL C6 C . 0.000 MGL C7 C . 0.000 MGL O1 O . 0.000 MGL O2 O . 0.000 MGL O3 O . 0.000 MGL O4 O . 0.000 MGL O5 O . 0.000 MGL O6 O . 0.000 MGL H1 H . 0.000 MGL H2 H . 0.000 MGL H3 H . 0.000 MGL H4 H . 0.000 MGL H5 H . 0.000 MGL H61 H . 0.000 MGL H62 H . 0.000 MGL H71 H . 0.000 MGL H72 H . 0.000 MGL H73 H . 0.000 MGL HO2 H . 0.000 MGL HO3 H . 0.000 MGL HO4 H . 0.000 MGL 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 MGL C1 C2 single MGL C1 O1 single MGL C1 O5 single MGL C1 H1 single MGL C2 C3 single MGL C2 O2 single MGL C2 H2 single MGL C3 C4 single MGL C3 O3 single MGL C3 H3 single MGL C4 C5 single MGL C4 O4 single MGL C4 H4 single MGL C5 C6 single MGL C5 O5 single MGL C5 H5 single MGL C6 O6 single MGL C6 H61 single MGL C6 H62 single MGL C7 O1 single MGL C7 H71 single MGL C7 H72 single MGL C7 H73 single MGL O2 HO2 single MGL O3 HO3 single MGL O4 HO4 single MGL O6 HO6 single # data_comp_MGN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MGN N N . 0.000 MGN CA C . 0.000 MGN CB1 C . 0.000 MGN CB2 C . 0.000 MGN CG C . 0.000 MGN CD C . 0.000 MGN OE1 O . 0.000 MGN NE2 N . 0.000 MGN C C . 0.000 MGN O O . 0.000 MGN OXT O . 0.000 MGN HN1 H . 0.000 MGN HN2 H . 0.000 MGN HB11 H . 0.000 MGN HB12 H . 0.000 MGN HB21 H . 0.000 MGN HB22 H . 0.000 MGN HB23 H . 0.000 MGN HG1 H . 0.000 MGN HG2 H . 0.000 MGN HN21 H . 0.000 MGN HN22 H . 0.000 MGN 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 MGN N CA single MGN N HN1 single MGN N HN2 single MGN CA CB1 single MGN CA CB2 single MGN CA C single MGN CB1 CG single MGN CB1 HB11 single MGN CB1 HB12 single MGN CB2 HB21 single MGN CB2 HB22 single MGN CB2 HB23 single MGN CG CD single MGN CG HG1 single MGN CG HG2 single MGN CD OE1 double MGN CD NE2 single MGN NE2 HN21 single MGN NE2 HN22 single MGN C O double MGN C OXT single MGN OXT HXT single # data_comp_MGT # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MGT PG P . 0.000 MGT O1G O . 0.000 MGT O2G O . 0.000 MGT O3G O . 0.000 MGT O3B O . 0.000 MGT PB P . 0.000 MGT O1B O . 0.000 MGT O2B O . 0.000 MGT O3A O . 0.000 MGT PA P . 0.000 MGT O1A O . 0.000 MGT O2A O . 0.000 MGT O5* O . 0.000 MGT C5* C . 0.000 MGT C4* C . 0.000 MGT O4* O . 0.000 MGT C3* C . 0.000 MGT O3* O . 0.000 MGT C2* C . 0.000 MGT O2* O . 0.000 MGT C1* C . 0.000 MGT N9 N . 0.000 MGT C8 C . 0.000 MGT N7 N . 0.000 MGT CM7 C . 0.000 MGT C5 C . 0.000 MGT C6 C . 0.000 MGT O6 O . 0.000 MGT N1 N . 0.000 MGT C2 C . 0.000 MGT N2 N . 0.000 MGT N3 N . 0.000 MGT C4 C . 0.000 MGT HOG2 H . 0.000 MGT HOG3 H . 0.000 MGT HOB2 H . 0.000 MGT HOA2 H . 0.000 MGT H5*1 H . 0.000 MGT H5*2 H . 0.000 MGT H4* H . 0.000 MGT H3* H . 0.000 MGT HO3* H . 0.000 MGT H2* H . 0.000 MGT HO2* H . 0.000 MGT H1* H . 0.000 MGT HM71 H . 0.000 MGT HM72 H . 0.000 MGT HM73 H . 0.000 MGT H81 H . 0.000 MGT H82 H . 0.000 MGT HN1 H . 0.000 MGT HN21 H . 0.000 MGT 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 MGT PG O1G double MGT PG O2G single MGT PG O3G single MGT PG O3B single MGT O2G HOG2 single MGT O3G HOG3 single MGT O3B PB single MGT PB O1B double MGT PB O2B single MGT PB O3A single MGT O2B HOB2 single MGT O3A PA single MGT PA O1A double MGT PA O2A single MGT PA O5* single MGT O2A HOA2 single MGT O5* C5* single MGT C5* C4* single MGT C5* H5*1 single MGT C5* H5*2 single MGT C4* O4* single MGT C4* C3* single MGT C4* H4* single MGT O4* C1* single MGT C3* O3* single MGT C3* C2* single MGT C3* H3* single MGT O3* HO3* single MGT C2* O2* single MGT C2* C1* single MGT C2* H2* single MGT O2* HO2* single MGT C1* N9 single MGT C1* H1* single MGT N9 C8 single MGT N9 C4 single MGT C8 N7 single MGT C8 H81 single MGT C8 H82 single MGT N7 C5 single MGT N7 CM7 single MGT CM7 HM71 single MGT CM7 HM72 single MGT CM7 HM73 single MGT C5 C6 single MGT C5 C4 double MGT C6 O6 double MGT C6 N1 single MGT N1 C2 single MGT N1 HN1 single MGT C2 N2 single MGT C2 N3 double MGT N2 HN21 single MGT N2 HN22 single MGT N3 C4 single # data_comp_MGY # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MGY N N . 0.000 MGY CA C . 0.000 MGY C C . 0.000 MGY O O . 0.000 MGY OXT O . 0.000 MGY CN C . 0.000 MGY HN H . 0.000 MGY HA1 H . 0.000 MGY HA2 H . 0.000 MGY HXT H . 0.000 MGY HN1 H . 0.000 MGY HN2 H . 0.000 MGY 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 MGY N CA single MGY N CN single MGY N HN single MGY CA C single MGY CA HA1 single MGY CA HA2 single MGY C O double MGY C OXT single MGY OXT HXT single MGY CN HN1 single MGY CN HN2 single MGY CN HN3 single # data_comp_MHB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MHB C1 C . 0.000 MHB C2 C . 0.000 MHB C3 C . 0.000 MHB C4 C . 0.000 MHB C5 C . 0.000 MHB C6 C . 0.000 MHB 'C1'' C . 0.000 MHB 'C2'' C . 0.000 MHB 'C3'' C . 0.000 MHB 'C4'' C . 0.000 MHB 'C5'' C . 0.000 MHB 'C6'' C . 0.000 MHB C C . 0.000 MHB CM3 C . 0.000 MHB N1 N . 0.000 MHB 'N1'' N . 0.000 MHB O O . 0.000 MHB OXT O . 0.000 MHB 'O4'' O . 0.000 MHB H3 H . 0.000 MHB H4 H . 0.000 MHB H5 H . 0.000 MHB H6 H . 0.000 MHB 'H2'' H . 0.000 MHB 'H5'' H . 0.000 MHB 'H6'' H . 0.000 MHB HM31 H . 0.000 MHB HM32 H . 0.000 MHB HM33 H . 0.000 MHB HXT H . 0.000 MHB '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 MHB C1 C2 single MHB C1 C6 double MHB C1 N1 single MHB C2 C3 double MHB C2 C single MHB C3 C4 single MHB C3 H3 single MHB C4 C5 double MHB C4 H4 single MHB C5 C6 single MHB C5 H5 single MHB C6 H6 single MHB 'C1'' 'C2'' single MHB 'C1'' 'C6'' double MHB 'C1'' 'N1'' single MHB 'C2'' 'C3'' double MHB 'C2'' 'H2'' single MHB 'C3'' 'C4'' single MHB 'C3'' CM3 single MHB 'C4'' 'C5'' double MHB 'C4'' 'O4'' single MHB 'C5'' 'C6'' single MHB 'C5'' 'H5'' single MHB 'C6'' 'H6'' single MHB C O double MHB C OXT single MHB CM3 HM31 single MHB CM3 HM32 single MHB CM3 HM33 single MHB N1 'N1'' double MHB OXT HXT single MHB 'O4'' 'HO4'' single # data_comp_MHF # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MHF N1 N . 0.000 MHF C2 C . 0.000 MHF NA2 N . 0.000 MHF N3 N . 0.000 MHF C4 C . 0.000 MHF O4 O . 0.000 MHF C4A C . 0.000 MHF N5 N . 0.000 MHF C6 C . 0.000 MHF C7 C . 0.000 MHF N8 N . 0.000 MHF C8A C . 0.000 MHF C9 C . 0.000 MHF N10 N . 0.000 MHF C11 C . 0.000 MHF C12 C . 0.000 MHF C13 C . 0.000 MHF C14 C . 0.000 MHF C15 C . 0.000 MHF C16 C . 0.000 MHF C17 C . 0.000 MHF C C . 0.000 MHF O O . 0.000 MHF N N . 0.000 MHF CA C . 0.000 MHF CB C . 0.000 MHF CG C . 0.000 MHF CD C . 0.000 MHF OE1 O . 0.000 MHF OE2 O . 0.000 MHF CT C . 0.000 MHF O1 O . 0.000 MHF O2 O . 0.000 MHF HN1 H . 0.000 MHF HN21 H . 0.000 MHF HN22 H . 0.000 MHF H6 H . 0.000 MHF H71 H . 0.000 MHF H72 H . 0.000 MHF H8 H . 0.000 MHF H91 H . 0.000 MHF H92 H . 0.000 MHF H111 H . 0.000 MHF H112 H . 0.000 MHF H13 H . 0.000 MHF H14 H . 0.000 MHF H16 H . 0.000 MHF H17 H . 0.000 MHF HN H . 0.000 MHF HA H . 0.000 MHF HB1 H . 0.000 MHF HB2 H . 0.000 MHF HG1 H . 0.000 MHF HG2 H . 0.000 MHF HOE2 H . 0.000 MHF 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 MHF N1 C2 single MHF N1 C8A single MHF N1 HN1 single MHF C2 NA2 single MHF C2 N3 double MHF NA2 HN21 single MHF NA2 HN22 single MHF N3 C4 single MHF C4 O4 double MHF C4 C4A single MHF C4A N5 single MHF C4A C8A double MHF N5 C6 single MHF N5 C11 single MHF C6 C7 single MHF C6 C9 single MHF C6 H6 single MHF C7 N8 single MHF C7 H71 single MHF C7 H72 single MHF N8 C8A single MHF N8 H8 single MHF C9 N10 single MHF C9 H91 single MHF C9 H92 single MHF N10 C15 single MHF N10 C11 single MHF C11 H111 single MHF C11 H112 single MHF C12 C13 double MHF C12 C17 single MHF C12 C single MHF C13 C14 single MHF C13 H13 single MHF C14 C15 double MHF C14 H14 single MHF C15 C16 single MHF C16 C17 double MHF C16 H16 single MHF C17 H17 single MHF C O double MHF C N single MHF N CA single MHF N HN single MHF CA CB single MHF CA CT single MHF CA HA single MHF CB CG single MHF CB HB1 single MHF CB HB2 single MHF CG CD single MHF CG HG1 single MHF CG HG2 single MHF CD OE1 double MHF CD OE2 single MHF OE2 HOE2 single MHF CT O1 double MHF CT O2 single MHF O2 HO2 single # data_comp_MHL # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MHL N N . 0.000 MHL CA C . 0.000 MHL CB C . 0.000 MHL CG C . 0.000 MHL CD1 C . 0.000 MHL CD2 C . 0.000 MHL C C . 0.000 MHL O O . 0.000 MHL OXT O . 0.000 MHL CN C . 0.000 MHL OD3 O . 0.000 MHL HN H . 0.000 MHL HA H . 0.000 MHL HB1 H . 0.000 MHL HB2 H . 0.000 MHL HD11 H . 0.000 MHL HD12 H . 0.000 MHL HD13 H . 0.000 MHL HD21 H . 0.000 MHL HD22 H . 0.000 MHL HD23 H . 0.000 MHL HXT H . 0.000 MHL HN1 H . 0.000 MHL HN2 H . 0.000 MHL HN3 H . 0.000 MHL 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 MHL N CA single MHL N CN single MHL N HN single MHL CA CB single MHL CA C single MHL CA HA single MHL CB CG single MHL CB HB1 single MHL CB HB2 single MHL CG CD1 single MHL CG CD2 single MHL CG OD3 single MHL CD1 HD11 single MHL CD1 HD12 single MHL CD1 HD13 single MHL CD2 HD21 single MHL CD2 HD22 single MHL CD2 HD23 single MHL C O double MHL C OXT single MHL OXT HXT single MHL CN HN1 single MHL CN HN2 single MHL CN HN3 single MHL OD3 HO3 single # data_comp_MHM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MHM FE FE . 0.000 MHM N_A N . 0.000 MHM N_B N . 0.000 MHM N_C N . 0.000 MHM N_D N . 0.000 MHM C1A C . 0.000 MHM CHA C . 0.000 MHM C4D C . 0.000 MHM C1B C . 0.000 MHM CHB C . 0.000 MHM C4A C . 0.000 MHM C1C C . 0.000 MHM CHC C . 0.000 MHM C4B C . 0.000 MHM C1D C . 0.000 MHM CHD C . 0.000 MHM C4C C . 0.000 MHM C2A C . 0.000 MHM CAA C . 0.000 MHM C3A C . 0.000 MHM CMA C . 0.000 MHM CBA C . 0.000 MHM CGA C . 0.000 MHM O1A O . 0.000 MHM O2A O . 0.000 MHM C2B C . 0.000 MHM CMB C . 0.000 MHM C3B C . 0.000 MHM CAB C . 0.000 MHM CBB C . 0.000 MHM C2C C . 0.000 MHM CMC C . 0.000 MHM C3C C . 0.000 MHM CAC C . 0.000 MHM CBC C . 0.000 MHM C2D C . 0.000 MHM CMD C . 0.000 MHM C3D C . 0.000 MHM CAD C . 0.000 MHM CBD C . 0.000 MHM CGD C . 0.000 MHM O1D O . 0.000 MHM O2D O . 0.000 MHM HHA H . 0.000 MHM HHB H . 0.000 MHM HHC H . 0.000 MHM HHD H . 0.000 MHM HAA H . 0.000 MHM HAA2 H . 0.000 MHM HMA H . 0.000 MHM HMA2 H . 0.000 MHM HMA3 H . 0.000 MHM HBA H . 0.000 MHM HBA2 H . 0.000 MHM AHO1 H . 0.000 MHM HMB H . 0.000 MHM HMB2 H . 0.000 MHM HMB3 H . 0.000 MHM HAB H . 0.000 MHM HBB H . 0.000 MHM HBB2 H . 0.000 MHM HMC H . 0.000 MHM HMC2 H . 0.000 MHM HMC3 H . 0.000 MHM HAC H . 0.000 MHM HBC H . 0.000 MHM HBC2 H . 0.000 MHM HMD H . 0.000 MHM HMD2 H . 0.000 MHM HMD3 H . 0.000 MHM HAD H . 0.000 MHM HAD2 H . 0.000 MHM HBD H . 0.000 MHM HBD2 H . 0.000 MHM DHO2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type MHM FE N_A single MHM FE N_B single MHM FE N_C single MHM FE N_D single MHM N_A C1A single MHM N_A C4A single MHM N_B C1B double MHM N_B C4B single MHM N_C C1C single MHM N_C C4C single MHM N_D C4D double MHM N_D C1D single MHM C1A CHA double MHM C1A C2A single MHM CHA C4D single MHM CHA HHA single MHM C4D C3D single MHM C1B CHB single MHM C1B C2B single MHM CHB C4A double MHM CHB HHB single MHM C4A C3A single MHM C1C CHC single MHM C1C C2C double MHM CHC C4B double MHM CHC HHC single MHM C4B C3B single MHM C1D CHD double MHM C1D C2D single MHM CHD C4C single MHM CHD HHD single MHM C4C C3C double MHM C2A CAA single MHM C2A C3A double MHM CAA CBA single MHM CAA HAA single MHM CAA HAA2 single MHM C3A CMA single MHM CMA HMA single MHM CMA HMA2 single MHM CMA HMA3 single MHM CBA CGA single MHM CBA HBA single MHM CBA HBA2 single MHM CGA O1A single MHM CGA O2A double MHM O1A AHO1 single MHM C2B CMB single MHM C2B C3B double MHM CMB HMB single MHM CMB HMB2 single MHM CMB HMB3 single MHM C3B CAB single MHM CAB CBB double MHM CAB HAB single MHM CBB HBB single MHM CBB HBB2 single MHM C2C CMC single MHM C2C C3C single MHM CMC HMC single MHM CMC HMC2 single MHM CMC HMC3 single MHM C3C CAC single MHM CAC CBC double MHM CAC HAC single MHM CBC HBC single MHM CBC HBC2 single MHM C2D CMD single MHM C2D C3D double MHM CMD HMD single MHM CMD HMD2 single MHM CMD HMD3 single MHM C3D CAD single MHM CAD CBD single MHM CAD HAD single MHM CAD HAD2 single MHM CBD CGD single MHM CBD HBD single MHM CBD HBD2 single MHM CGD O1D double MHM CGD O2D single MHM O2D DHO2 single # data_comp_MHO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MHO N N . 0.000 MHO CA C . 0.000 MHO CB C . 0.000 MHO CG C . 0.000 MHO SD S . 0.000 MHO CE C . 0.000 MHO C C . 0.000 MHO O O . 0.000 MHO OXT O . 0.000 MHO OD1 O . 0.000 MHO HN1 H . 0.000 MHO HN2 H . 0.000 MHO HA H . 0.000 MHO HB1 H . 0.000 MHO HB2 H . 0.000 MHO HG1 H . 0.000 MHO HG2 H . 0.000 MHO HE1 H . 0.000 MHO HE2 H . 0.000 MHO HE3 H . 0.000 MHO 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 MHO N CA single MHO N HN1 single MHO N HN2 single MHO CA CB single MHO CA C single MHO CA HA single MHO CB CG single MHO CB HB1 single MHO CB HB2 single MHO CG SD single MHO CG HG1 single MHO CG HG2 single MHO SD CE single MHO SD OD1 double MHO CE HE1 single MHO CE HE2 single MHO CE HE3 single MHO C O double MHO C OXT single MHO OXT HXT single # data_comp_MHS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MHS N N . 0.000 MHS CA C . 0.000 MHS C C . 0.000 MHS O O . 0.000 MHS CB C . 0.000 MHS CG C . 0.000 MHS ND1 N . 0.000 MHS CD2 C . 0.000 MHS CE1 C . 0.000 MHS NE2 N . 0.000 MHS CM C . 0.000 MHS OXT O . 0.000 MHS H H . 0.000 MHS HN2 H . 0.000 MHS HA H . 0.000 MHS HB1 H . 0.000 MHS HB2 H . 0.000 MHS HD2 H . 0.000 MHS HE1 H . 0.000 MHS HM1 H . 0.000 MHS HM2 H . 0.000 MHS HM3 H . 0.000 MHS 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 MHS N CA single MHS N H single MHS N HN2 single MHS CA C single MHS CA CB single MHS CA HA single MHS C O double MHS C OXT single MHS CB CG single MHS CB HB1 single MHS CB HB2 single MHS CG ND1 single MHS CG CD2 double MHS ND1 CE1 single MHS ND1 CM single MHS CD2 NE2 single MHS CD2 HD2 single MHS CE1 NE2 double MHS CE1 HE1 single MHS CM HM1 single MHS CM HM2 single MHS CM HM3 single MHS OXT HXT single # data_comp_MIA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MIA O3P O . 0.000 MIA P P . 0.000 MIA O1P O . 0.000 MIA O2P O . 0.000 MIA O5* O . 0.000 MIA C5* C . 0.000 MIA C4* C . 0.000 MIA O4* O . 0.000 MIA C3* C . 0.000 MIA O3* O . 0.000 MIA C2* C . 0.000 MIA O2* O . 0.000 MIA C1* C . 0.000 MIA N9 N . 0.000 MIA C8 C . 0.000 MIA N7 N . 0.000 MIA C5 C . 0.000 MIA C6 C . 0.000 MIA N6 N . 0.000 MIA N1 N . 0.000 MIA C2 C . 0.000 MIA N3 N . 0.000 MIA C4 C . 0.000 MIA S10 S . 0.000 MIA C11 C . 0.000 MIA C12 C . 0.000 MIA C13 C . 0.000 MIA C14 C . 0.000 MIA C15 C . 0.000 MIA C16 C . 0.000 MIA HOP3 H . 0.000 MIA HOP2 H . 0.000 MIA H5*1 H . 0.000 MIA H5*2 H . 0.000 MIA H4* H . 0.000 MIA H3* H . 0.000 MIA H3T H . 0.000 MIA H2* H . 0.000 MIA HO*2 H . 0.000 MIA H1* H . 0.000 MIA H8 H . 0.000 MIA H111 H . 0.000 MIA H112 H . 0.000 MIA H113 H . 0.000 MIA HN6 H . 0.000 MIA H121 H . 0.000 MIA H122 H . 0.000 MIA H131 H . 0.000 MIA H132 H . 0.000 MIA H14 H . 0.000 MIA H151 H . 0.000 MIA H152 H . 0.000 MIA H153 H . 0.000 MIA H161 H . 0.000 MIA H162 H . 0.000 MIA H163 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type MIA O3P P single MIA O3P HOP3 single MIA P O1P double MIA P O2P single MIA P O5* single MIA O2P HOP2 single MIA O5* C5* single MIA C5* C4* single MIA C5* H5*1 single MIA C5* H5*2 single MIA C4* O4* single MIA C4* C3* single MIA C4* H4* single MIA O4* C1* single MIA C3* C2* single MIA C3* O3* single MIA C3* H3* single MIA O3* H3T single MIA C2* C1* single MIA C2* O2* single MIA C2* H2* single MIA O2* HO*2 single MIA C1* N9 single MIA C1* H1* single MIA N9 C4 single MIA N9 C8 single MIA C8 H8 single MIA C8 N7 double MIA N7 C5 single MIA C5 C4 double MIA C5 C6 single MIA C6 N1 double MIA C6 N6 single MIA N6 C12 single MIA N6 HN6 single MIA N1 C2 single MIA C2 N3 double MIA C2 S10 single MIA N3 C4 single MIA S10 C11 single MIA C11 H111 single MIA C11 H112 single MIA C11 H113 single MIA C12 C13 single MIA C12 H121 single MIA C12 H122 single MIA C13 C14 single MIA C13 H131 single MIA C13 H132 single MIA C14 C15 single MIA C14 C16 single MIA C14 H14 single MIA C15 H151 single MIA C15 H152 single MIA C15 H153 single MIA C16 H161 single MIA C16 H162 single MIA C16 H163 single # data_comp_MIC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MIC C1 C . 0.000 MIC O1 O . 0.000 MIC O2 O . 0.000 MIC C2 C . 0.000 MIC CM2 C . 0.000 MIC O7 O . 0.000 MIC C3 C . 0.000 MIC C4 C . 0.000 MIC C5 C . 0.000 MIC O3 O . 0.000 MIC O4 O . 0.000 MIC C6 C . 0.000 MIC O5 O . 0.000 MIC O6 O . 0.000 MIC HO2 H . 0.000 MIC HM21 H . 0.000 MIC HM22 H . 0.000 MIC HM23 H . 0.000 MIC HO7 H . 0.000 MIC H3 H . 0.000 MIC H41 H . 0.000 MIC H42 H . 0.000 MIC HO4 H . 0.000 MIC 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 MIC C1 O1 double MIC C1 O2 single MIC C1 C2 single MIC O2 HO2 single MIC C2 C3 single MIC C2 CM2 single MIC C2 O7 single MIC CM2 HM21 single MIC CM2 HM22 single MIC CM2 HM23 single MIC O7 HO7 single MIC C3 C6 single MIC C3 C4 single MIC C3 H3 single MIC C4 C5 single MIC C4 H41 single MIC C4 H42 single MIC C5 O3 double MIC C5 O4 single MIC O4 HO4 single MIC C6 O5 double MIC C6 O6 single MIC O6 HO6 single # data_comp_MID # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MID N1 N . 0.000 MID C2 C . 0.000 MID C3 C . 0.000 MID C4 C . 0.000 MID C5 C . 0.000 MID C6 C . 0.000 MID N7 N . 0.000 MID C8 C . 0.000 MID C9 C . 0.000 MID O10 O . 0.000 MID C11 C . 0.000 MID C12 C . 0.000 MID C13 C . 0.000 MID C14 C . 0.000 MID C15 C . 0.000 MID C16 C . 0.000 MID C17 C . 0.000 MID N18 N . 0.000 MID C19 C . 0.000 MID C20 C . 0.000 MID O21 O . 0.000 MID S22 S . 0.000 MID O23 O . 0.000 MID O24 O . 0.000 MID C25 C . 0.000 MID C26 C . 0.000 MID C27 C . 0.000 MID C28 C . 0.000 MID C29 C . 0.000 MID C30 C . 0.000 MID C31 C . 0.000 MID C32 C . 0.000 MID C33 C . 0.000 MID C34 C . 0.000 MID C35 C . 0.000 MID N36 N . 0.000 MID N37 N . 0.000 MID H21 H . 0.000 MID H22 H . 0.000 MID H31 H . 0.000 MID H32 H . 0.000 MID H41 H . 0.000 MID H42 H . 0.000 MID H51 H . 0.000 MID H52 H . 0.000 MID H61 H . 0.000 MID H62 H . 0.000 MID H8 H . 0.000 MID HN7 H . 0.000 MID H111 H . 0.000 MID H112 H . 0.000 MID H13 H . 0.000 MID H14 H . 0.000 MID H15 H . 0.000 MID H16 H . 0.000 MID H18 H . 0.000 MID H191 H . 0.000 MID H192 H . 0.000 MID H25 H . 0.000 MID H27 H . 0.000 MID H30 H . 0.000 MID H_31 H . 0.000 MID H_32 H . 0.000 MID H33 H . 0.000 MID H34 H . 0.000 MID H36 H . 0.000 MID H371 H . 0.000 MID H372 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type MID N1 C2 single MID N1 C6 single MID N1 C9 single MID C2 C3 single MID C2 H21 single MID C2 H22 single MID C3 C4 single MID C3 H31 single MID C3 H32 single MID C4 C5 single MID C4 H41 single MID C4 H42 single MID C5 C6 single MID C5 H51 single MID C5 H52 single MID C6 H61 single MID C6 H62 single MID N7 C8 single MID N7 C20 single MID N7 HN7 single MID C8 C9 single MID C8 C11 single MID C8 H8 single MID C9 O10 double MID C11 C12 single MID C11 H111 single MID C11 H112 single MID C12 C13 double MID C12 C14 single MID C13 C15 single MID C13 H13 single MID C14 C16 double MID C14 H14 single MID C15 C17 double MID C15 H15 single MID C16 C17 single MID C16 H16 single MID C17 C35 single MID N18 C19 single MID N18 S22 single MID N18 H18 single MID C19 C20 single MID C19 H191 single MID C19 H192 single MID C20 O21 double MID S22 O23 double MID S22 O24 double MID S22 C26 single MID C25 C26 double MID C25 H25 single MID C25 C30 single MID C26 C27 single MID C27 C28 double MID C27 H27 single MID C28 C29 single MID C28 C31 single MID C29 C30 double MID C29 C34 single MID C30 H30 single MID C31 C32 double MID C31 H_31 single MID C32 C33 single MID C32 H_32 single MID C33 C34 double MID C33 H33 single MID C34 H34 single MID C35 N36 double MID C35 N37 single MID N36 H36 single MID N37 H371 single MID N37 H372 single # data_comp_MIL # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MIL C1 C . 0.000 MIL C2 C . 0.000 MIL C4 C . 0.000 MIL C5 C . 0.000 MIL C6 C . 0.000 MIL C2A C . 0.000 MIL C5A C . 0.000 MIL 'C1'' C . 0.000 MIL 'C2'' C . 0.000 MIL 'C3'' C . 0.000 MIL 'C5'' C . 0.000 MIL 'C6'' C . 0.000 MIL O4 O . 0.000 MIL N3 N . 0.000 MIL N5A N . 0.000 MIL 'N4'' N . 0.000 MIL H6 H . 0.000 MIL H2A1 H . 0.000 MIL H2A2 H . 0.000 MIL H2A3 H . 0.000 MIL 'H2'' H . 0.000 MIL 'H3'' H . 0.000 MIL 'H5'' H . 0.000 MIL 'H6'' H . 0.000 MIL 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 MIL C1 C2 double MIL C1 C6 single MIL C1 'C1'' single MIL C2 C2A single MIL C2 N3 single MIL C4 C5 single MIL C4 N3 single MIL C4 O4 double MIL C5 C6 double MIL C5 C5A single MIL C6 H6 single MIL C2A H2A1 single MIL C2A H2A2 single MIL C2A H2A3 single MIL C5A N5A triple MIL 'C1'' 'C2'' double MIL 'C1'' 'C6'' single MIL 'C2'' 'C3'' single MIL 'C2'' 'H2'' single MIL 'C3'' 'N4'' double MIL 'C3'' 'H3'' single MIL 'C5'' 'C6'' double MIL 'C5'' 'N4'' single MIL 'C5'' 'H5'' single MIL 'C6'' 'H6'' single MIL N3 HN3 single # data_comp_MIM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MIM CIB C . 0.000 MIM NGB N . 0.000 MIM CBB C . 0.000 MIM NAB N . 0.000 MIM CEB C . 0.000 MIM CDB C . 0.000 MIM C9B C . 0.000 MIM C8B C . 0.000 MIM C7B C . 0.000 MIM C6B C . 0.000 MIM C3B C . 0.000 MIM C2B C . 0.000 MIM C1B C . 0.000 MIM C0B C . 0.000 MIM C5B C . 0.000 MIM C4B C . 0.000 MIM CAB C . 0.000 MIM CB C . 0.000 MIM OB O . 0.000 MIM NS N . 0.000 MIM CAS C . 0.000 MIM CS C . 0.000 MIM OS O . 0.000 MIM CBS C . 0.000 MIM OGS O . 0.000 MIM NK N . 0.000 MIM CAK C . 0.000 MIM CK C . 0.000 MIM OK O . 0.000 MIM CBK C . 0.000 MIM CGK C . 0.000 MIM CDK C . 0.000 MIM CEK C . 0.000 MIM NZK N . 0.000 MIM NY N . 0.000 MIM CAY C . 0.000 MIM CBY C . 0.000 MIM CGY C . 0.000 MIM CKY C . 0.000 MIM CHY C . 0.000 MIM CZY C . 0.000 MIM CEY C . 0.000 MIM CDY C . 0.000 MIM H2B H . 0.000 MIM H1B H . 0.000 MIM H5B H . 0.000 MIM H4B H . 0.000 MIM HIB1 H . 0.000 MIM HIB2 H . 0.000 MIM HIB3 H . 0.000 MIM HEB H . 0.000 MIM HDB H . 0.000 MIM H9B1 H . 0.000 MIM H9B2 H . 0.000 MIM H8B1 H . 0.000 MIM H8B2 H . 0.000 MIM H7B1 H . 0.000 MIM H7B2 H . 0.000 MIM H6B1 H . 0.000 MIM H6B2 H . 0.000 MIM HAB1 H . 0.000 MIM HAB2 H . 0.000 MIM HNS H . 0.000 MIM HAS H . 0.000 MIM HBS1 H . 0.000 MIM HBS2 H . 0.000 MIM SHOG H . 0.000 MIM HNK H . 0.000 MIM HAK H . 0.000 MIM HBK1 H . 0.000 MIM HBK2 H . 0.000 MIM HGK1 H . 0.000 MIM HGK2 H . 0.000 MIM HDK1 H . 0.000 MIM HDK2 H . 0.000 MIM HEK1 H . 0.000 MIM HEK2 H . 0.000 MIM HNZ1 H . 0.000 MIM HNZ2 H . 0.000 MIM HNY H . 0.000 MIM HAY1 H . 0.000 MIM HAY2 H . 0.000 MIM HBY1 H . 0.000 MIM HBY2 H . 0.000 MIM HGY H . 0.000 MIM HKY1 H . 0.000 MIM HKY2 H . 0.000 MIM HHY1 H . 0.000 MIM HHY2 H . 0.000 MIM HZY1 H . 0.000 MIM HZY2 H . 0.000 MIM HEY1 H . 0.000 MIM HEY2 H . 0.000 MIM HDY1 H . 0.000 MIM HDY2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type MIM CIB CBB single MIM CIB HIB1 single MIM CIB HIB2 single MIM CIB HIB3 single MIM NGB CBB double MIM NGB CDB single MIM CBB NAB single MIM NAB CEB single MIM NAB C9B single MIM CEB CDB double MIM CEB HEB single MIM CDB HDB single MIM C9B C8B single MIM C9B H9B1 single MIM C9B H9B2 single MIM C8B C7B single MIM C8B H8B1 single MIM C8B H8B2 single MIM C7B C6B single MIM C7B H7B1 single MIM C7B H7B2 single MIM C6B C3B single MIM C6B H6B1 single MIM C6B H6B2 single MIM C3B C2B double MIM C3B C4B single MIM C2B C1B single MIM C2B H2B single MIM C1B C0B double MIM C1B H1B single MIM C0B C5B single MIM C0B CAB single MIM C5B C4B double MIM C5B H5B single MIM C4B H4B single MIM CAB CB single MIM CAB HAB1 single MIM CAB HAB2 single MIM CB OB double MIM CB NS single MIM NS CAS single MIM NS HNS single MIM CAS CS single MIM CAS CBS single MIM CAS HAS single MIM CS OS double MIM CS NK single MIM CBS OGS single MIM CBS HBS1 single MIM CBS HBS2 single MIM OGS SHOG single MIM NK CAK single MIM NK HNK single MIM CAK CK single MIM CAK CBK single MIM CAK HAK single MIM CK OK double MIM CK NY single MIM CBK CGK single MIM CBK HBK1 single MIM CBK HBK2 single MIM CGK CDK single MIM CGK HGK1 single MIM CGK HGK2 single MIM CDK CEK single MIM CDK HDK1 single MIM CDK HDK2 single MIM CEK NZK single MIM CEK HEK1 single MIM CEK HEK2 single MIM NZK HNZ1 single MIM NZK HNZ2 single MIM NY CAY single MIM NY HNY single MIM CAY CBY single MIM CAY HAY1 single MIM CAY HAY2 single MIM CBY CGY single MIM CBY HBY1 single MIM CBY HBY2 single MIM CGY CKY single MIM CGY CDY single MIM CGY HGY single MIM CKY CHY single MIM CKY HKY1 single MIM CKY HKY2 single MIM CHY CZY single MIM CHY HHY1 single MIM CHY HHY2 single MIM CZY CEY single MIM CZY HZY1 single MIM CZY HZY2 single MIM CEY CDY single MIM CEY HEY1 single MIM CEY HEY2 single MIM CDY HDY1 single MIM CDY HDY2 single # data_comp_MIN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MIN N1 N . 0.000 MIN C1 C . 0.000 MIN C2 C . 0.000 MIN C3 C . 0.000 MIN C4 C . 0.000 MIN C5 C . 0.000 MIN C6 C . 0.000 MIN C7 C . 0.000 MIN N7 N . 0.000 MIN C8 C . 0.000 MIN O8 O . 0.000 MIN C9 C . 0.000 MIN C10 C . 0.000 MIN C11 C . 0.000 MIN C12 C . 0.000 MIN N9 N . 0.000 MIN C13 C . 0.000 MIN O13 O . 0.000 MIN C14 C . 0.000 MIN N13 N . 0.000 MIN C15 C . 0.000 MIN C16 C . 0.000 MIN C17 C . 0.000 MIN C18 C . 0.000 MIN C19 C . 0.000 MIN C20 C . 0.000 MIN C21 C . 0.000 MIN C22 C . 0.000 MIN HN11 H . 0.000 MIN HN12 H . 0.000 MIN H1 H . 0.000 MIN H21 H . 0.000 MIN H22 H . 0.000 MIN H31 H . 0.000 MIN H32 H . 0.000 MIN H4 H . 0.000 MIN H51 H . 0.000 MIN H52 H . 0.000 MIN H61 H . 0.000 MIN H62 H . 0.000 MIN H71 H . 0.000 MIN H72 H . 0.000 MIN HN7 H . 0.000 MIN H9 H . 0.000 MIN H101 H . 0.000 MIN H102 H . 0.000 MIN H111 H . 0.000 MIN H112 H . 0.000 MIN H121 H . 0.000 MIN H122 H . 0.000 MIN H141 H . 0.000 MIN H142 H . 0.000 MIN H143 H . 0.000 MIN HN3 H . 0.000 MIN H15 H . 0.000 MIN H161 H . 0.000 MIN H162 H . 0.000 MIN H18 H . 0.000 MIN H19 H . 0.000 MIN H20 H . 0.000 MIN H_21 H . 0.000 MIN 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 MIN N1 C1 single MIN N1 HN11 single MIN N1 HN12 single MIN C1 C2 single MIN C1 C6 single MIN C1 H1 single MIN C2 C3 single MIN C2 H21 single MIN C2 H22 single MIN C3 C4 single MIN C3 H31 single MIN C3 H32 single MIN C4 C5 single MIN C4 C7 single MIN C4 H4 single MIN C5 C6 single MIN C5 H51 single MIN C5 H52 single MIN C6 H61 single MIN C6 H62 single MIN C7 N7 single MIN C7 H71 single MIN C7 H72 single MIN N7 C8 single MIN N7 HN7 single MIN C8 C9 single MIN C8 O8 double MIN C9 C10 single MIN C9 N9 single MIN C9 H9 single MIN C10 C11 single MIN C10 H101 single MIN C10 H102 single MIN C11 C12 single MIN C11 H111 single MIN C11 H112 single MIN C12 N9 single MIN C12 H121 single MIN C12 H122 single MIN N9 C13 single MIN C13 C15 single MIN C13 O13 double MIN C14 N13 single MIN C14 H141 single MIN C14 H142 single MIN C14 H143 single MIN N13 C15 single MIN N13 HN3 single MIN C15 C16 single MIN C15 H15 single MIN C16 C17 single MIN C16 H161 single MIN C16 H162 single MIN C17 C18 double MIN C17 C22 single MIN C18 C19 single MIN C18 H18 single MIN C19 C20 double MIN C19 H19 single MIN C20 C21 single MIN C20 H20 single MIN C21 C22 double MIN C21 H_21 single MIN C22 H_22 single # data_comp_MIP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MIP P P . 0.000 MIP OA1 O . 0.000 MIP O3 O . 0.000 MIP O2B O . 0.000 MIP C2B C . 0.000 MIP C1B C . 0.000 MIP C3B C . 0.000 MIP HOA H . 0.000 MIP H2B H . 0.000 MIP H1B1 H . 0.000 MIP H1B2 H . 0.000 MIP H1B3 H . 0.000 MIP H3B1 H . 0.000 MIP H3B2 H . 0.000 MIP H3B3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type MIP P OA1 single MIP P O3 double MIP P O2B single MIP OA1 HOA single MIP O2B C2B single MIP C2B H2B single MIP C2B C1B single MIP C2B C3B single MIP C1B H1B1 single MIP C1B H1B2 single MIP C1B H1B3 single MIP C3B H3B1 single MIP C3B H3B2 single MIP C3B H3B3 single # data_comp_MIS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MIS N N . 0.000 MIS CA C . 0.000 MIS CB C . 0.000 MIS OG O . 0.000 MIS P P . 0.000 MIS O1P O . 0.000 MIS O2P O . 0.000 MIS O3P O . 0.000 MIS C1 C . 0.000 MIS C2 C . 0.000 MIS C3 C . 0.000 MIS C C . 0.000 MIS O O . 0.000 MIS OXT O . 0.000 MIS HN1 H . 0.000 MIS HN2 H . 0.000 MIS HA H . 0.000 MIS HB1 H . 0.000 MIS HB2 H . 0.000 MIS HOP1 H . 0.000 MIS H1 H . 0.000 MIS H21 H . 0.000 MIS H22 H . 0.000 MIS H23 H . 0.000 MIS H31 H . 0.000 MIS H32 H . 0.000 MIS H33 H . 0.000 MIS 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 MIS N CA single MIS N HN1 single MIS N HN2 single MIS CA C single MIS CA CB single MIS CA HA single MIS CB OG single MIS CB HB1 single MIS CB HB2 single MIS OG P single MIS P O1P single MIS P O2P double MIS P O3P single MIS O1P HOP1 single MIS O3P C1 single MIS C1 C2 single MIS C1 C3 single MIS C1 H1 single MIS C2 H21 single MIS C2 H22 single MIS C2 H23 single MIS C3 H31 single MIS C3 H32 single MIS C3 H33 single MIS C O double MIS C OXT single MIS OXT HXT single # data_comp_MIT # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MIT C1 C . 0.000 MIT C2 C . 0.000 MIT C3 C . 0.000 MIT C4 C . 0.000 MIT C5 C . 0.000 MIT C6 C . 0.000 MIT C7 C . 0.000 MIT C8 C . 0.000 MIT N9 N . 0.000 MIT C10 C . 0.000 MIT S11 S . 0.000 MIT N12 N . 0.000 MIT C13 C . 0.000 MIT C14 C . 0.000 MIT O15 O . 0.000 MIT C16 C . 0.000 MIT C17 C . 0.000 MIT C18 C . 0.000 MIT N19 N . 0.000 MIT C20 C . 0.000 MIT N21 N . 0.000 MIT N22 N . 0.000 MIT C23 C . 0.000 MIT O24 O . 0.000 MIT O25 O . 0.000 MIT N26 N . 0.000 MIT C27 C . 0.000 MIT C28 C . 0.000 MIT C29 C . 0.000 MIT C30 C . 0.000 MIT C31 C . 0.000 MIT C32 C . 0.000 MIT O33 O . 0.000 MIT O34 O . 0.000 MIT C35 C . 0.000 MIT H2 H . 0.000 MIT H3 H . 0.000 MIT H4 H . 0.000 MIT H61 H . 0.000 MIT H62 H . 0.000 MIT H7 H . 0.000 MIT H81 H . 0.000 MIT H82 H . 0.000 MIT HN9 H . 0.000 MIT HN2 H . 0.000 MIT H13 H . 0.000 MIT H161 H . 0.000 MIT H162 H . 0.000 MIT H171 H . 0.000 MIT H172 H . 0.000 MIT H181 H . 0.000 MIT H182 H . 0.000 MIT HN19 H . 0.000 MIT HN1 H . 0.000 MIT HN21 H . 0.000 MIT HN22 H . 0.000 MIT H231 H . 0.000 MIT H232 H . 0.000 MIT H233 H . 0.000 MIT H27 H . 0.000 MIT H281 H . 0.000 MIT H282 H . 0.000 MIT H29 H . 0.000 MIT H301 H . 0.000 MIT H302 H . 0.000 MIT H311 H . 0.000 MIT H312 H . 0.000 MIT HO3 H . 0.000 MIT H351 H . 0.000 MIT H352 H . 0.000 MIT H353 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type MIT C1 C2 double MIT C1 C10 single MIT C1 S11 single MIT C2 C3 single MIT C2 H2 single MIT C3 C4 double MIT C3 H3 single MIT C4 C5 single MIT C4 H4 single MIT C5 C6 single MIT C5 C10 double MIT C6 C7 single MIT C6 H61 single MIT C6 H62 single MIT C7 C8 single MIT C7 C23 single MIT C7 H7 single MIT C8 N9 single MIT C8 H81 single MIT C8 H82 single MIT N9 C10 single MIT N9 HN9 single MIT S11 N12 single MIT S11 O24 double MIT S11 O25 double MIT N12 C13 single MIT N12 HN2 single MIT C13 C14 single MIT C13 C16 single MIT C13 H13 single MIT C14 O15 double MIT C14 N26 single MIT C16 C17 single MIT C16 H161 single MIT C16 H162 single MIT C17 C18 single MIT C17 H171 single MIT C17 H172 single MIT C18 N19 single MIT C18 H181 single MIT C18 H182 single MIT N19 C20 single MIT N19 HN19 single MIT C20 N21 double MIT C20 N22 single MIT N21 HN1 single MIT N22 HN21 single MIT N22 HN22 single MIT C23 H231 single MIT C23 H232 single MIT C23 H233 single MIT N26 C27 single MIT N26 C31 single MIT C27 C28 single MIT C27 C32 single MIT C27 H27 single MIT C28 C29 single MIT C28 H281 single MIT C28 H282 single MIT C29 C30 single MIT C29 C35 single MIT C29 H29 single MIT C30 C31 single MIT C30 H301 single MIT C30 H302 single MIT C31 H311 single MIT C31 H312 single MIT C32 O33 double MIT C32 O34 single MIT O34 HO3 single MIT C35 H351 single MIT C35 H352 single MIT C35 H353 single # data_comp_MK1 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MK1 N1 N . 0.000 MK1 C1 C . 0.000 MK1 C2 C . 0.000 MK1 C3 C . 0.000 MK1 O1 O . 0.000 MK1 N2 N . 0.000 MK1 C4 C . 0.000 MK1 C5 C . 0.000 MK1 C6 C . 0.000 MK1 C7 C . 0.000 MK1 N3 N . 0.000 MK1 C8 C . 0.000 MK1 C9 C . 0.000 MK1 C10 C . 0.000 MK1 C11 C . 0.000 MK1 O2 O . 0.000 MK1 C12 C . 0.000 MK1 C13 C . 0.000 MK1 C14 C . 0.000 MK1 C15 C . 0.000 MK1 C16 C . 0.000 MK1 C17 C . 0.000 MK1 C18 C . 0.000 MK1 C19 C . 0.000 MK1 C20 C . 0.000 MK1 C21 C . 0.000 MK1 O3 O . 0.000 MK1 N4 N . 0.000 MK1 C22 C . 0.000 MK1 C23 C . 0.000 MK1 O4 O . 0.000 MK1 C24 C . 0.000 MK1 C25 C . 0.000 MK1 C26 C . 0.000 MK1 C27 C . 0.000 MK1 C28 C . 0.000 MK1 C29 C . 0.000 MK1 C30 C . 0.000 MK1 C31 C . 0.000 MK1 C32 C . 0.000 MK1 C33 C . 0.000 MK1 N5 N . 0.000 MK1 C34 C . 0.000 MK1 C35 C . 0.000 MK1 C36 C . 0.000 MK1 H11 H . 0.000 MK1 H12 H . 0.000 MK1 H2 H . 0.000 MK1 HN2 H . 0.000 MK1 H51 H . 0.000 MK1 H52 H . 0.000 MK1 H53 H . 0.000 MK1 H61 H . 0.000 MK1 H62 H . 0.000 MK1 H63 H . 0.000 MK1 H71 H . 0.000 MK1 H72 H . 0.000 MK1 H73 H . 0.000 MK1 H81 H . 0.000 MK1 H82 H . 0.000 MK1 H91 H . 0.000 MK1 H92 H . 0.000 MK1 H101 H . 0.000 MK1 H102 H . 0.000 MK1 H_11 H . 0.000 MK1 HO2 H . 0.000 MK1 H121 H . 0.000 MK1 H122 H . 0.000 MK1 H13 H . 0.000 MK1 H141 H . 0.000 MK1 H142 H . 0.000 MK1 H16 H . 0.000 MK1 H17 H . 0.000 MK1 H18 H . 0.000 MK1 H19 H . 0.000 MK1 H20 H . 0.000 MK1 HN4 H . 0.000 MK1 H22 H . 0.000 MK1 H23 H . 0.000 MK1 HO4 H . 0.000 MK1 H241 H . 0.000 MK1 H242 H . 0.000 MK1 H26 H . 0.000 MK1 H27 H . 0.000 MK1 H28 H . 0.000 MK1 H29 H . 0.000 MK1 H311 H . 0.000 MK1 H312 H . 0.000 MK1 H33 H . 0.000 MK1 H34 H . 0.000 MK1 H35 H . 0.000 MK1 H36 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type MK1 N1 C1 single MK1 N1 C9 single MK1 N1 C31 single MK1 C1 C2 single MK1 C1 H11 single MK1 C1 H12 single MK1 C2 C3 single MK1 C2 N3 single MK1 C2 H2 single MK1 C3 N2 single MK1 C3 O1 double MK1 N2 C4 single MK1 N2 HN2 single MK1 C4 C5 single MK1 C4 C6 single MK1 C4 C7 single MK1 C5 H51 single MK1 C5 H52 single MK1 C5 H53 single MK1 C6 H61 single MK1 C6 H62 single MK1 C6 H63 single MK1 C7 H71 single MK1 C7 H72 single MK1 C7 H73 single MK1 N3 C8 single MK1 N3 C10 single MK1 C8 C9 single MK1 C8 H81 single MK1 C8 H82 single MK1 C9 H91 single MK1 C9 H92 single MK1 C10 C11 single MK1 C10 H101 single MK1 C10 H102 single MK1 C11 C12 single MK1 C11 O2 single MK1 C11 H_11 single MK1 O2 HO2 single MK1 C12 C13 single MK1 C12 H121 single MK1 C12 H122 single MK1 C13 C14 single MK1 C13 C21 single MK1 C13 H13 single MK1 C14 C15 single MK1 C14 H141 single MK1 C14 H142 single MK1 C15 C16 double MK1 C15 C20 single MK1 C16 C17 single MK1 C16 H16 single MK1 C17 C18 double MK1 C17 H17 single MK1 C18 C19 single MK1 C18 H18 single MK1 C19 C20 double MK1 C19 H19 single MK1 C20 H20 single MK1 C21 N4 single MK1 C21 O3 double MK1 N4 C22 single MK1 N4 HN4 single MK1 C22 C23 single MK1 C22 C30 single MK1 C22 H22 single MK1 C23 C24 single MK1 C23 O4 single MK1 C23 H23 single MK1 O4 HO4 single MK1 C24 C25 single MK1 C24 H241 single MK1 C24 H242 single MK1 C25 C26 double MK1 C25 C30 single MK1 C26 C27 single MK1 C26 H26 single MK1 C27 C28 double MK1 C27 H27 single MK1 C28 C29 single MK1 C28 H28 single MK1 C29 C30 double MK1 C29 H29 single MK1 C31 C32 single MK1 C31 H311 single MK1 C31 H312 single MK1 C32 C33 single MK1 C32 C36 double MK1 C33 N5 double MK1 C33 H33 single MK1 N5 C34 single MK1 C34 C35 double MK1 C34 H34 single MK1 C35 C36 single MK1 C35 H35 single MK1 C36 H36 single # data_comp_MKC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MKC C1 C . 0.000 MKC C2 C . 0.000 MKC C3 C . 0.000 MKC C4 C . 0.000 MKC C5 C . 0.000 MKC C6 C . 0.000 MKC C7 C . 0.000 MKC N8 N . 0.000 MKC C9 C . 0.000 MKC O9 O . 0.000 MKC N10 N . 0.000 MKC C11 C . 0.000 MKC O11 O . 0.000 MKC C12 C . 0.000 MKC C13 C . 0.000 MKC C14 C . 0.000 MKC C15 C . 0.000 MKC C16 C . 0.000 MKC C17 C . 0.000 MKC O17 O . 0.000 MKC C18 C . 0.000 MKC C19 C . 0.000 MKC H2 H . 0.000 MKC H3 H . 0.000 MKC H4 H . 0.000 MKC H5 H . 0.000 MKC H6 H . 0.000 MKC HN1 H . 0.000 MKC H131 H . 0.000 MKC H132 H . 0.000 MKC H14 H . 0.000 MKC H151 H . 0.000 MKC H152 H . 0.000 MKC H153 H . 0.000 MKC H161 H . 0.000 MKC H162 H . 0.000 MKC H163 H . 0.000 MKC H171 H . 0.000 MKC H172 H . 0.000 MKC H181 H . 0.000 MKC H182 H . 0.000 MKC H191 H . 0.000 MKC H192 H . 0.000 MKC 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 MKC C1 C2 double MKC C1 C6 single MKC C1 C13 single MKC C2 C3 single MKC C2 H2 single MKC C3 C4 double MKC C3 H3 single MKC C4 C5 single MKC C4 H4 single MKC C5 C6 double MKC C5 H5 single MKC C6 H6 single MKC C7 N8 single MKC C7 C12 double MKC C7 C13 single MKC N8 C9 single MKC N8 C17 single MKC C9 N10 single MKC C9 O9 double MKC N10 C11 single MKC N10 HN1 single MKC C11 C12 single MKC C11 O11 double MKC C12 C14 single MKC C13 H131 single MKC C13 H132 single MKC C14 C15 single MKC C14 C16 single MKC C14 H14 single MKC C15 H151 single MKC C15 H152 single MKC C15 H153 single MKC C16 H161 single MKC C16 H162 single MKC C16 H163 single MKC C17 O17 single MKC C17 H171 single MKC C17 H172 single MKC O17 C18 single MKC C18 C19 single MKC C18 H181 single MKC C18 H182 single MKC C19 H191 single MKC C19 H192 single MKC C19 H193 single # data_comp_MLC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MLC C8 C . 0.000 MLC N9 N . 0.000 MLC C4 C . 0.000 MLC C5 C . 0.000 MLC N7 N . 0.000 MLC N3 N . 0.000 MLC C2 C . 0.000 MLC N1 N . 0.000 MLC C6 C . 0.000 MLC N6 N . 0.000 MLC 'C1'' C . 0.000 MLC 'C2'' C . 0.000 MLC 'O2'' O . 0.000 MLC 'C3'' C . 0.000 MLC 'O3'' O . 0.000 MLC 'C4'' C . 0.000 MLC 'O4'' O . 0.000 MLC 'C5'' C . 0.000 MLC 'O5'' O . 0.000 MLC P1 P . 0.000 MLC O11 O . 0.000 MLC O12 O . 0.000 MLC O6 O . 0.000 MLC P2 P . 0.000 MLC O21 O . 0.000 MLC O22 O . 0.000 MLC O7 O . 0.000 MLC CPB C . 0.000 MLC CPA C . 0.000 MLC CP7 C . 0.000 MLC CP9 C . 0.000 MLC CP8 C . 0.000 MLC OP3 O . 0.000 MLC CP6 C . 0.000 MLC OP2 O . 0.000 MLC NP2 N . 0.000 MLC CP5 C . 0.000 MLC CP4 C . 0.000 MLC CP3 C . 0.000 MLC OP1 O . 0.000 MLC NP1 N . 0.000 MLC CP2 C . 0.000 MLC CP1 C . 0.000 MLC S S . 0.000 MLC P3 P . 0.000 MLC O31 O . 0.000 MLC O32 O . 0.000 MLC O33 O . 0.000 MLC CM1 C . 0.000 MLC CM2 C . 0.000 MLC CM3 C . 0.000 MLC OM2 O . 0.000 MLC OM3 O . 0.000 MLC OM4 O . 0.000 MLC H2 H . 0.000 MLC HN61 H . 0.000 MLC HN62 H . 0.000 MLC H8 H . 0.000 MLC 'H1'' H . 0.000 MLC 'H2'' H . 0.000 MLC HO2 H . 0.000 MLC 'H3'' H . 0.000 MLC 'H4'' H . 0.000 MLC 'H5'1' H . 0.000 MLC 'H5'2' H . 0.000 MLC H12 H . 0.000 MLC H22 H . 0.000 MLC H31 H . 0.000 MLC H32 H . 0.000 MLC HPB1 H . 0.000 MLC HPB2 H . 0.000 MLC HP81 H . 0.000 MLC HP82 H . 0.000 MLC HP83 H . 0.000 MLC HP91 H . 0.000 MLC HP92 H . 0.000 MLC HP93 H . 0.000 MLC HP7 H . 0.000 MLC HP3 H . 0.000 MLC HP2 H . 0.000 MLC HP51 H . 0.000 MLC HP52 H . 0.000 MLC HP41 H . 0.000 MLC HP42 H . 0.000 MLC HP1 H . 0.000 MLC HP21 H . 0.000 MLC HP22 H . 0.000 MLC HP11 H . 0.000 MLC HP12 H . 0.000 MLC HM21 H . 0.000 MLC HM22 H . 0.000 MLC 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 MLC C8 N9 single MLC C8 N7 double MLC C8 H8 single MLC N9 C4 single MLC N9 'C1'' single MLC C4 C5 single MLC C4 N3 double MLC C5 N7 single MLC C5 C6 double MLC N3 C2 single MLC C2 N1 double MLC C2 H2 single MLC N1 C6 single MLC C6 N6 single MLC N6 HN61 single MLC N6 HN62 single MLC 'C1'' 'C2'' single MLC 'C1'' 'O4'' single MLC 'C1'' 'H1'' single MLC 'C2'' 'O2'' single MLC 'C2'' 'C3'' single MLC 'C2'' 'H2'' single MLC 'O2'' HO2 single MLC 'C3'' 'O3'' single MLC 'C3'' 'C4'' single MLC 'C3'' 'H3'' single MLC 'O3'' P3 single MLC 'C4'' 'O4'' single MLC 'C4'' 'C5'' single MLC 'C4'' 'H4'' single MLC 'C5'' 'O5'' single MLC 'C5'' 'H5'1' single MLC 'C5'' 'H5'2' single MLC 'O5'' P1 single MLC P1 O11 double MLC P1 O12 single MLC P1 O6 single MLC O12 H12 single MLC O6 P2 single MLC P2 O21 double MLC P2 O22 single MLC P2 O7 single MLC O22 H22 single MLC O7 CPB single MLC CPB CPA single MLC CPB HPB1 single MLC CPB HPB2 single MLC CPA CP7 single MLC CPA CP9 single MLC CPA CP8 single MLC CP7 OP3 single MLC CP7 CP6 single MLC CP7 HP7 single MLC CP9 HP91 single MLC CP9 HP92 single MLC CP9 HP93 single MLC CP8 HP81 single MLC CP8 HP82 single MLC CP8 HP83 single MLC OP3 HP3 single MLC CP6 OP2 double MLC CP6 NP2 single MLC NP2 CP5 single MLC NP2 HP2 single MLC CP5 CP4 single MLC CP5 HP51 single MLC CP5 HP52 single MLC CP4 CP3 single MLC CP4 HP41 single MLC CP4 HP42 single MLC CP3 OP1 double MLC CP3 NP1 single MLC NP1 CP2 single MLC NP1 HP1 single MLC CP2 CP1 single MLC CP2 HP21 single MLC CP2 HP22 single MLC CP1 S single MLC CP1 HP11 single MLC CP1 HP12 single MLC S CM1 single MLC P3 O31 single MLC P3 O32 single MLC P3 O33 double MLC O31 H31 single MLC O32 H32 single MLC CM1 CM2 single MLC CM1 OM2 double MLC CM2 CM3 single MLC CM2 HM21 single MLC CM2 HM22 single MLC CM3 OM3 single MLC CM3 OM4 double MLC OM3 HO3 single # data_comp_MLY # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MLY N N . 0.000 MLY CA C . 0.000 MLY CB C . 0.000 MLY CG C . 0.000 MLY CD C . 0.000 MLY CE C . 0.000 MLY NZ N . 0.000 MLY CH1 C . 0.000 MLY CH2 C . 0.000 MLY C C . 0.000 MLY O O . 0.000 MLY OXT O . 0.000 MLY HN1 H . 0.000 MLY HN2 H . 0.000 MLY HA H . 0.000 MLY HB1 H . 0.000 MLY HB2 H . 0.000 MLY HG1 H . 0.000 MLY HG2 H . 0.000 MLY HD1 H . 0.000 MLY HD2 H . 0.000 MLY HE1 H . 0.000 MLY HE2 H . 0.000 MLY HC11 H . 0.000 MLY HC12 H . 0.000 MLY HC13 H . 0.000 MLY HC21 H . 0.000 MLY HC22 H . 0.000 MLY HC23 H . 0.000 MLY 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 MLY N CA single MLY N HN1 single MLY N HN2 single MLY CA CB single MLY CA C single MLY CA HA single MLY CB CG single MLY CB HB1 single MLY CB HB2 single MLY CG CD single MLY CG HG1 single MLY CG HG2 single MLY CD CE single MLY CD HD1 single MLY CD HD2 single MLY CE NZ single MLY CE HE1 single MLY CE HE2 single MLY NZ CH1 single MLY NZ CH2 single MLY CH1 HC11 single MLY CH1 HC12 single MLY CH1 HC13 single MLY CH2 HC21 single MLY CH2 HC22 single MLY CH2 HC23 single MLY C O double MLY C OXT single MLY OXT HXT single # data_comp_MLZ # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MLZ N N . 0.000 MLZ CA C . 0.000 MLZ CB C . 0.000 MLZ CG C . 0.000 MLZ CD C . 0.000 MLZ CE C . 0.000 MLZ NZ N . 0.000 MLZ CM C . 0.000 MLZ C C . 0.000 MLZ O O . 0.000 MLZ OXT O . 0.000 MLZ HN1 H . 0.000 MLZ HN2 H . 0.000 MLZ HA H . 0.000 MLZ HB1 H . 0.000 MLZ HB2 H . 0.000 MLZ HG1 H . 0.000 MLZ HG2 H . 0.000 MLZ HD1 H . 0.000 MLZ HD2 H . 0.000 MLZ HE1 H . 0.000 MLZ HE2 H . 0.000 MLZ HZ H . 0.000 MLZ HCM1 H . 0.000 MLZ HCM2 H . 0.000 MLZ HCM3 H . 0.000 MLZ 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 MLZ N CA single MLZ N HN1 single MLZ N HN2 single MLZ CA CB single MLZ CA C single MLZ CA HA single MLZ CB CG single MLZ CB HB1 single MLZ CB HB2 single MLZ CG CD single MLZ CG HG1 single MLZ CG HG2 single MLZ CD CE single MLZ CD HD1 single MLZ CD HD2 single MLZ CE NZ single MLZ CE HE1 single MLZ CE HE2 single MLZ NZ CM single MLZ NZ HZ single MLZ CM HCM1 single MLZ CM HCM2 single MLZ CM HCM3 single MLZ C O double MLZ C OXT single MLZ OXT HXT single # data_comp_MM4 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MM4 MO MO . 0.000 MM4 OM1 O . 0.000 MM4 OM2 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 MM4 MO OM1 double MM4 MO OM2 double # data_comp_MMC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MMC HG HG . 1.000 MMC C C . 0.000 MMC H1 H . 0.000 MMC H2 H . 0.000 MMC H3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type MMC HG C single MMC C H1 single MMC C H2 single MMC C H3 single # data_comp_MMP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MMP C1 C . 0.000 MMP N1 N . 0.000 MMP C11 C . 0.000 MMP C12 C . 0.000 MMP C13 C . 0.000 MMP C14 C . 0.000 MMP C15 C . 0.000 MMP C16 C . 0.000 MMP C17 C . 0.000 MMP C18 C . 0.000 MMP N2 N . 0.000 MMP C21 C . 0.000 MMP C22 C . 0.000 MMP C23 C . 0.000 MMP C24 C . 0.000 MMP C25 C . 0.000 MMP C26 C . 0.000 MMP C27 C . 0.000 MMP C28 C . 0.000 MMP N3 N . 0.000 MMP C31 C . 0.000 MMP C32 C . 0.000 MMP C33 C . 0.000 MMP C34 C . 0.000 MMP C35 C . 0.000 MMP C36 C . 0.000 MMP C37 C . 0.000 MMP C38 C . 0.000 MMP C39 C . 0.000 MMP O31 O . 0.000 MMP O32 O . 0.000 MMP N4 N . 0.000 MMP C41 C . 0.000 MMP C42 C . 0.000 MMP C43 C . 0.000 MMP C44 C . 0.000 MMP C45 C . 0.000 MMP C46 C . 0.000 MMP C47 C . 0.000 MMP C48 C . 0.000 MMP C49 C . 0.000 MMP O41 O . 0.000 MMP O42 O . 0.000 MMP H11 H . 0.000 MMP H12 H . 0.000 MMP H13 H . 0.000 MMP H161 H . 0.000 MMP H162 H . 0.000 MMP H163 H . 0.000 MMP H171 H . 0.000 MMP H172 H . 0.000 MMP H181 H . 0.000 MMP H182 H . 0.000 MMP H183 H . 0.000 MMP H15 H . 0.000 MMP H261 H . 0.000 MMP H262 H . 0.000 MMP H263 H . 0.000 MMP H271 H . 0.000 MMP H272 H . 0.000 MMP H281 H . 0.000 MMP H282 H . 0.000 MMP H283 H . 0.000 MMP H25 H . 0.000 MMP HN3 H . 0.000 MMP H361 H . 0.000 MMP H362 H . 0.000 MMP H363 H . 0.000 MMP H371 H . 0.000 MMP H372 H . 0.000 MMP H381 H . 0.000 MMP H382 H . 0.000 MMP HO31 H . 0.000 MMP H35 H . 0.000 MMP H461 H . 0.000 MMP H462 H . 0.000 MMP H463 H . 0.000 MMP H471 H . 0.000 MMP H472 H . 0.000 MMP H481 H . 0.000 MMP H482 H . 0.000 MMP HO41 H . 0.000 MMP H45 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type MMP C1 N1 single MMP C1 H11 single MMP C1 H12 single MMP C1 H13 single MMP N1 C11 single MMP N1 C14 single MMP C11 C12 double MMP C11 C45 single MMP C12 C13 single MMP C12 C16 single MMP C13 C14 double MMP C13 C17 single MMP C14 C15 single MMP C15 C21 double MMP C15 H15 single MMP C16 H161 single MMP C16 H162 single MMP C16 H163 single MMP C17 C18 single MMP C17 H171 single MMP C17 H172 single MMP C18 H181 single MMP C18 H182 single MMP C18 H183 single MMP N2 C21 single MMP N2 C24 double MMP C21 C22 single MMP C22 C23 double MMP C22 C26 single MMP C23 C24 single MMP C23 C27 single MMP C24 C25 single MMP C25 C31 double MMP C25 H25 single MMP C26 H261 single MMP C26 H262 single MMP C26 H263 single MMP C27 C28 single MMP C27 H271 single MMP C27 H272 single MMP C28 H281 single MMP C28 H282 single MMP C28 H283 single MMP N3 C31 single MMP N3 C34 single MMP N3 HN3 single MMP C31 C32 single MMP C32 C33 double MMP C32 C36 single MMP C33 C34 single MMP C33 C37 single MMP C34 C35 double MMP C35 C41 single MMP C35 H35 single MMP C36 H361 single MMP C36 H362 single MMP C36 H363 single MMP C37 C38 single MMP C37 H371 single MMP C37 H372 single MMP C38 C39 single MMP C38 H381 single MMP C38 H382 single MMP C39 O31 single MMP C39 O32 double MMP O31 HO31 single MMP N4 C41 double MMP N4 C44 single MMP C41 C42 single MMP C42 C43 double MMP C42 C47 single MMP C43 C44 single MMP C43 C46 single MMP C44 C45 double MMP C45 H45 single MMP C46 H461 single MMP C46 H462 single MMP C46 H463 single MMP C47 C48 single MMP C47 H471 single MMP C47 H472 single MMP C48 C49 single MMP C48 H481 single MMP C48 H482 single MMP C49 O41 single MMP C49 O42 double MMP O41 HO41 single # data_comp_MMT # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MMT CO3* C . 0.000 MMT NP N . 0.000 MMT CP C . 0.000 MMT O5* O . 0.000 MMT C5* C . 0.000 MMT C4* C . 0.000 MMT O4* O . 0.000 MMT C1* C . 0.000 MMT C2* C . 0.000 MMT C3* C . 0.000 MMT O3* O . 0.000 MMT N1 N . 0.000 MMT C2 C . 0.000 MMT N3 N . 0.000 MMT C4 C . 0.000 MMT C5 C . 0.000 MMT C6 C . 0.000 MMT O2 O . 0.000 MMT O4 O . 0.000 MMT C5M C . 0.000 MMT HC31 H . 0.000 MMT HC32 H . 0.000 MMT HC33 H . 0.000 MMT HNP1 H . 0.000 MMT HNP2 H . 0.000 MMT HNP3 H . 0.000 MMT H3T H . 0.000 MMT H5*1 H . 0.000 MMT H5*2 H . 0.000 MMT H4* H . 0.000 MMT H1* H . 0.000 MMT H2*1 H . 0.000 MMT H3* H . 0.000 MMT H2*2 H . 0.000 MMT H3 H . 0.000 MMT H6 H . 0.000 MMT H5M1 H . 0.000 MMT H5M2 H . 0.000 MMT H5M3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type MMT CO3* HC31 single MMT CO3* HC32 single MMT CO3* HC33 single MMT CO3* NP single MMT NP CP single MMT NP O5* single MMT CP HNP1 single MMT CP HNP2 single MMT CP HNP3 single MMT O5* C5* single MMT C5* C4* single MMT C5* H5*1 single MMT C5* H5*2 single MMT C4* O4* single MMT C4* C3* single MMT C4* H4* single MMT O4* C1* single MMT C1* C2* single MMT C1* H1* single MMT C1* N1 single MMT C2* C3* single MMT C2* H2*1 single MMT C2* H2*2 single MMT C3* O3* single MMT C3* H3* single MMT O3* H3T single MMT N1 C2 single MMT N1 C6 single MMT C2 N3 single MMT C2 O2 double MMT N3 C4 single MMT N3 H3 single MMT C4 C5 single MMT C4 O4 double MMT C5 C6 double MMT C5 C5M single MMT C6 H6 single MMT C5M H5M1 single MMT C5M H5M2 single MMT C5M H5M3 single # data_comp_MN1 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MN1 N1 N . 0.000 MN1 C2 C . 0.000 MN1 C3 C . 0.000 MN1 C4 C . 0.000 MN1 C C . 0.000 MN1 O1 O . 0.000 MN1 O2 O . 0.000 MN1 C5 C . 0.000 MN1 C6 C . 0.000 MN1 HN1 H . 0.000 MN1 H21 H . 0.000 MN1 H22 H . 0.000 MN1 H31 H . 0.000 MN1 H32 H . 0.000 MN1 H4 H . 0.000 MN1 HO2 H . 0.000 MN1 H51 H . 0.000 MN1 H52 H . 0.000 MN1 H61 H . 0.000 MN1 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 MN1 N1 C2 single MN1 N1 C6 single MN1 N1 HN1 single MN1 C2 C3 single MN1 C2 H21 single MN1 C2 H22 single MN1 C3 C4 single MN1 C3 H31 single MN1 C3 H32 single MN1 C4 C5 single MN1 C4 C single MN1 C4 H4 single MN1 C O1 double MN1 C O2 single MN1 O2 HO2 single MN1 C5 C6 single MN1 C5 H51 single MN1 C5 H52 single MN1 C6 H61 single MN1 C6 H62 single # data_comp_MN2 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MN2 C1 C . 0.000 MN2 C2 C . 0.000 MN2 C3 C . 0.000 MN2 C4 C . 0.000 MN2 C5 C . 0.000 MN2 C6 C . 0.000 MN2 C7 C . 0.000 MN2 N8 N . 0.000 MN2 C9 C . 0.000 MN2 C10 C . 0.000 MN2 C C . 0.000 MN2 O1 O . 0.000 MN2 O2 O . 0.000 MN2 C11 C . 0.000 MN2 N12 N . 1.000 MN2 H2 H . 0.000 MN2 H3 H . 0.000 MN2 H5 H . 0.000 MN2 H6 H . 0.000 MN2 H71 H . 0.000 MN2 H72 H . 0.000 MN2 HN8 H . 0.000 MN2 H91 H . 0.000 MN2 H92 H . 0.000 MN2 H101 H . 0.000 MN2 H102 H . 0.000 MN2 HO2 H . 0.000 MN2 H111 H . 0.000 MN2 H112 H . 0.000 MN2 HN21 H . 0.000 MN2 HN22 H . 0.000 MN2 HN23 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type MN2 C1 C2 double MN2 C1 C6 single MN2 C1 C7 single MN2 C2 C3 single MN2 C2 H2 single MN2 C3 C4 double MN2 C3 H3 single MN2 C4 C5 single MN2 C4 C11 single MN2 C5 C6 double MN2 C5 H5 single MN2 C6 H6 single MN2 C7 N8 single MN2 C7 H71 single MN2 C7 H72 single MN2 N8 C9 single MN2 N8 HN8 single MN2 C9 C10 single MN2 C9 H91 single MN2 C9 H92 single MN2 C10 C single MN2 C10 H101 single MN2 C10 H102 single MN2 C O1 double MN2 C O2 single MN2 O2 HO2 single MN2 C11 N12 single MN2 C11 H111 single MN2 C11 H112 single MN2 N12 HN21 single MN2 N12 HN22 single MN2 N12 HN23 single # data_comp_MN7 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MN7 C1 C . 0.000 MN7 C C . 0.000 MN7 O1 O . 0.000 MN7 O2 O . 0.000 MN7 C2 C . 0.000 MN7 C3 C . 0.000 MN7 C4 C . 0.000 MN7 C5 C . 0.000 MN7 C6 C . 0.000 MN7 C7 C . 0.000 MN7 N8 N . 0.000 MN7 C9 C . 0.000 MN7 C10 C . 0.000 MN7 C11 C . 0.000 MN7 C12 C . 0.000 MN7 HO2 H . 0.000 MN7 H2 H . 0.000 MN7 H3 H . 0.000 MN7 H5 H . 0.000 MN7 H6 H . 0.000 MN7 H71 H . 0.000 MN7 H72 H . 0.000 MN7 HN8 H . 0.000 MN7 H91 H . 0.000 MN7 H92 H . 0.000 MN7 H10 H . 0.000 MN7 H111 H . 0.000 MN7 H112 H . 0.000 MN7 H113 H . 0.000 MN7 H121 H . 0.000 MN7 H122 H . 0.000 MN7 H123 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type MN7 C1 C2 double MN7 C1 C6 single MN7 C1 C single MN7 C O1 double MN7 C O2 single MN7 O2 HO2 single MN7 C2 C3 single MN7 C2 H2 single MN7 C3 C4 double MN7 C3 H3 single MN7 C4 C5 single MN7 C4 C7 single MN7 C5 C6 double MN7 C5 H5 single MN7 C6 H6 single MN7 C7 N8 single MN7 C7 H71 single MN7 C7 H72 single MN7 N8 C9 single MN7 N8 HN8 single MN7 C9 C10 single MN7 C9 H91 single MN7 C9 H92 single MN7 C10 C11 single MN7 C10 C12 single MN7 C10 H10 single MN7 C11 H111 single MN7 C11 H112 single MN7 C11 H113 single MN7 C12 H121 single MN7 C12 H122 single MN7 C12 H123 single # data_comp_MN8 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MN8 C1 C . 0.000 MN8 O1 O . 0.000 MN8 O2 O . 0.000 MN8 C2 C . 0.000 MN8 C3 C . 0.000 MN8 C4 C . 0.000 MN8 C5 C . 0.000 MN8 C6 C . 0.000 MN8 S7 S . 0.000 MN8 C8 C . 0.000 MN8 N9 N . 0.000 MN8 C10 C . 0.000 MN8 N11 N . 0.000 MN8 C12 C . 0.000 MN8 C13 C . 0.000 MN8 C14 C . 0.000 MN8 C15 C . 0.000 MN8 C16 C . 0.000 MN8 C17 C . 0.000 MN8 C18 C . 0.000 MN8 C19 C . 0.000 MN8 HO2 H . 0.000 MN8 H4 H . 0.000 MN8 H51 H . 0.000 MN8 H52 H . 0.000 MN8 H53 H . 0.000 MN8 H61 H . 0.000 MN8 H62 H . 0.000 MN8 H63 H . 0.000 MN8 H10 H . 0.000 MN8 HN1 H . 0.000 MN8 H121 H . 0.000 MN8 H122 H . 0.000 MN8 H151 H . 0.000 MN8 H152 H . 0.000 MN8 H16 H . 0.000 MN8 H17 H . 0.000 MN8 H18 H . 0.000 MN8 H19 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type MN8 C1 C2 single MN8 C1 O1 double MN8 C1 O2 single MN8 O2 HO2 single MN8 C2 C3 double MN8 C2 N9 single MN8 C3 C4 single MN8 C3 S7 single MN8 C4 C5 single MN8 C4 C6 single MN8 C4 H4 single MN8 C5 H51 single MN8 C5 H52 single MN8 C5 H53 single MN8 C6 H61 single MN8 C6 H62 single MN8 C6 H63 single MN8 S7 C8 single MN8 C8 N9 double MN8 C8 C10 single MN8 C10 N11 single MN8 C10 C15 single MN8 C10 H10 single MN8 N11 C12 single MN8 N11 HN1 single MN8 C12 C13 single MN8 C12 H121 single MN8 C12 H122 single MN8 C13 C14 double MN8 C13 C19 single MN8 C14 C15 single MN8 C14 C16 single MN8 C15 H151 single MN8 C15 H152 single MN8 C16 C17 double MN8 C16 H16 single MN8 C17 C18 single MN8 C17 H17 single MN8 C18 C19 double MN8 C18 H18 single MN8 C19 H19 single # data_comp_MNA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MNA C1 C . 0.000 MNA C2 C . 0.000 MNA C3 C . 0.000 MNA C4 C . 0.000 MNA C5 C . 0.000 MNA C6 C . 0.000 MNA C7 C . 0.000 MNA C8 C . 0.000 MNA C9 C . 0.000 MNA C10 C . 0.000 MNA C11 C . 0.000 MNA C12 C . 0.000 MNA N5 N . 0.000 MNA O1A O . 0.000 MNA O1B O . 0.000 MNA O2 O . 0.000 MNA O4 O . 0.000 MNA O6 O . 0.000 MNA O7 O . 0.000 MNA O8 O . 0.000 MNA O9 O . 0.000 MNA O10 O . 0.000 MNA H31 H . 0.000 MNA H32 H . 0.000 MNA H4 H . 0.000 MNA H5 H . 0.000 MNA H6 H . 0.000 MNA H7 H . 0.000 MNA H8 H . 0.000 MNA H91 H . 0.000 MNA H92 H . 0.000 MNA H111 H . 0.000 MNA H112 H . 0.000 MNA H113 H . 0.000 MNA H121 H . 0.000 MNA H122 H . 0.000 MNA H123 H . 0.000 MNA HN5 H . 0.000 MNA HOB1 H . 0.000 MNA HO4 H . 0.000 MNA HO7 H . 0.000 MNA HO8 H . 0.000 MNA 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 MNA C1 C2 single MNA C1 O1A double MNA C1 O1B single MNA C2 C3 single MNA C2 O6 single MNA C2 O2 single MNA C3 C4 single MNA C3 H31 single MNA C3 H32 single MNA C4 C5 single MNA C4 O4 single MNA C4 H4 single MNA C5 C6 single MNA C5 N5 single MNA C5 H5 single MNA C6 C7 single MNA C6 O6 single MNA C6 H6 single MNA C7 C8 single MNA C7 O7 single MNA C7 H7 single MNA C8 C9 single MNA C8 O8 single MNA C8 H8 single MNA C9 O9 single MNA C9 H91 single MNA C9 H92 single MNA C10 C11 single MNA C10 N5 single MNA C10 O10 double MNA C11 H111 single MNA C11 H112 single MNA C11 H113 single MNA C12 O2 single MNA C12 H121 single MNA C12 H122 single MNA C12 H123 single MNA N5 HN5 single MNA O1B HOB1 single MNA O4 HO4 single MNA O7 HO7 single MNA O8 HO8 single MNA O9 HO9 single # data_comp_MNC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MNC C C . -1.000 MNC N N . 1.000 MNC C1 C . 0.000 MNC H11 H . 0.000 MNC H12 H . 0.000 MNC 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 MNC C N triple MNC N C1 single MNC C1 H11 single MNC C1 H12 single MNC C1 H13 single # data_comp_MNG # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MNG C1 C . 0.000 MNG C2 C . 0.000 MNG C3 C . 0.000 MNG C4 C . 0.000 MNG C5 C . 0.000 MNG C6 C . 0.000 MNG C7 C . 0.000 MNG C8 C . 0.000 MNG C9 C . 0.000 MNG C10 C . 0.000 MNG C11 C . 0.000 MNG C12 C . 0.000 MNG C16 C . 0.000 MNG C17 C . 0.000 MNG C18 C . 0.000 MNG C19 C . 0.000 MNG C20 C . 0.000 MNG C21 C . 0.000 MNG C1* C . 0.000 MNG C2* C . 0.000 MNG C3* C . 0.000 MNG C4* C . 0.000 MNG C5* C . 0.000 MNG C5M C . 0.000 MNG C1M C . 0.000 MNG C2M C . 0.000 MNG C7M C . 0.000 MNG C9M C . 0.000 MNG O1 O . 0.000 MNG O4 O . 0.000 MNG O5 O . 0.000 MNG O6 O . 0.000 MNG O7 O . 0.000 MNG O9 O . 0.000 MNG O12 O . 0.000 MNG O1* O . 0.000 MNG O2* O . 0.000 MNG O4* O . 0.000 MNG N1 N . 0.000 MNG H3 H . 0.000 MNG HO4 H . 0.000 MNG HO6 H . 0.000 MNG H7 H . 0.000 MNG H7M1 H . 0.000 MNG H7M2 H . 0.000 MNG H7M3 H . 0.000 MNG H81 H . 0.000 MNG H82 H . 0.000 MNG HO9 H . 0.000 MNG H9M1 H . 0.000 MNG H9M2 H . 0.000 MNG H9M3 H . 0.000 MNG H101 H . 0.000 MNG H102 H . 0.000 MNG H11 H . 0.000 MNG H1* H . 0.000 MNG H2* H . 0.000 MNG HO2* H . 0.000 MNG H3* H . 0.000 MNG H1M1 H . 0.000 MNG H1M2 H . 0.000 MNG H1M3 H . 0.000 MNG H2M1 H . 0.000 MNG H2M2 H . 0.000 MNG H2M3 H . 0.000 MNG H4* H . 0.000 MNG HO4* H . 0.000 MNG H5M1 H . 0.000 MNG H5M2 H . 0.000 MNG H5M3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type MNG C1 O1 single MNG C1 C2 double MNG C1 C16 single MNG C2 C5* single MNG C2 C3 single MNG C3 C4 double MNG C3 H3 single MNG C4 C17 single MNG C4 O4 single MNG C5 C17 single MNG C5 C18 single MNG C5 O5 double MNG C6 C18 double MNG C6 C19 single MNG C6 O6 single MNG C7 C19 single MNG C7 C8 single MNG C7 O7 single MNG C7 H7 single MNG C8 C9 single MNG C8 H81 single MNG C8 H82 single MNG C9 C10 single MNG C9 C9M single MNG C9 O9 single MNG C10 C20 single MNG C10 H101 single MNG C10 H102 single MNG C11 C20 single MNG C11 C21 double MNG C11 H11 single MNG C12 C16 single MNG C12 C21 single MNG C12 O12 double MNG C16 C17 double MNG C18 C21 single MNG C19 C20 double MNG C1* C2* single MNG C1* O1 single MNG C1* O1* single MNG C1* H1* single MNG C2* C3* single MNG C2* O2* single MNG C2* H2* single MNG C3* C4* single MNG C3* N1 single MNG C3* H3* single MNG C4* C5* single MNG C4* H4* single MNG C4* O4* single MNG C5* C5M single MNG C5* O1* single MNG C5M H5M1 single MNG C5M H5M2 single MNG C5M H5M3 single MNG C1M N1 single MNG C1M H1M1 single MNG C1M H1M2 single MNG C1M H1M3 single MNG C2M N1 single MNG C2M H2M1 single MNG C2M H2M2 single MNG C2M H2M3 single MNG C7M O7 single MNG C7M H7M1 single MNG C7M H7M2 single MNG C7M H7M3 single MNG C9M H9M1 single MNG C9M H9M2 single MNG C9M H9M3 single MNG O4 HO4 single MNG O6 HO6 single MNG O9 HO9 single MNG O2* HO2* single MNG O4* HO4* single # data_comp_MNL # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MNL N N . 0.000 MNL CA C . 0.000 MNL C C . 0.000 MNL O O . 0.000 MNL OXT O . 0.000 MNL CB C . 0.000 MNL CG C . 0.000 MNL CD C . 0.000 MNL CE C . 0.000 MNL CM1 C . 0.000 MNL CM4 C . 0.000 MNL HN H . 0.000 MNL HXT H . 0.000 MNL HA H . 0.000 MNL HB1 H . 0.000 MNL HB2 H . 0.000 MNL HG H . 0.000 MNL HD1 H . 0.000 MNL HD2 H . 0.000 MNL HE1 H . 0.000 MNL HE2 H . 0.000 MNL HE3 H . 0.000 MNL HM11 H . 0.000 MNL HM12 H . 0.000 MNL HM13 H . 0.000 MNL HM41 H . 0.000 MNL HM42 H . 0.000 MNL HM43 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type MNL N CA single MNL N CM1 single MNL N HN single MNL CA C single MNL CA CB single MNL CA HA single MNL C O double MNL C OXT single MNL OXT HXT single MNL CB CG single MNL CB HB1 single MNL CB HB2 single MNL CG CD single MNL CG CM4 single MNL CG HG single MNL CD CE single MNL CD HD1 single MNL CD HD2 single MNL CE HE1 single MNL CE HE2 single MNL CE HE3 single MNL CM1 HM11 single MNL CM1 HM12 single MNL CM1 HM13 single MNL CM4 HM41 single MNL CM4 HM42 single MNL CM4 HM43 single # data_comp_MNO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MNO C1 C . 0.000 MNO C2 C . 0.000 MNO C3 C . 0.000 MNO C4 C . 0.000 MNO C5 C . 0.000 MNO C6 C . 0.000 MNO C7 C . 0.000 MNO C8 C . 0.000 MNO C9 C . 0.000 MNO C10 C . 0.000 MNO C11 C . 0.000 MNO O1 O . 0.000 MNO N1 N . 0.000 MNO C12 C . 0.000 MNO C13 C . 0.000 MNO O2 O . 0.000 MNO C14 C . 0.000 MNO C16 C . 0.000 MNO C17 C . 0.000 MNO N2 N . 0.000 MNO C18 C . 0.000 MNO C19 C . 0.000 MNO O3 O . 0.000 MNO C20 C . 0.000 MNO C21 C . 0.000 MNO C22 C . 0.000 MNO N3 N . 0.000 MNO C24 C . 0.000 MNO C25 C . 0.000 MNO N4 N . 0.000 MNO O5 O . 0.000 MNO C26 C . 0.000 MNO S1 S . 0.000 MNO O4 O . 0.000 MNO O7 O . 0.000 MNO C15 C . 0.000 MNO O6 O . 0.000 MNO C27 C . 0.000 MNO H1 H . 0.000 MNO H3 H . 0.000 MNO H4 H . 0.000 MNO H7 H . 0.000 MNO H8 H . 0.000 MNO H9 H . 0.000 MNO H10 H . 0.000 MNO HN1 H . 0.000 MNO H12 H . 0.000 MNO H14 H . 0.000 MNO H161 H . 0.000 MNO H162 H . 0.000 MNO H163 H . 0.000 MNO H171 H . 0.000 MNO H172 H . 0.000 MNO H173 H . 0.000 MNO H18 H . 0.000 MNO H201 H . 0.000 MNO H202 H . 0.000 MNO H211 H . 0.000 MNO H212 H . 0.000 MNO H221 H . 0.000 MNO H222 H . 0.000 MNO HN3 H . 0.000 MNO H241 H . 0.000 MNO H242 H . 0.000 MNO HN4 H . 0.000 MNO H26 H . 0.000 MNO H151 H . 0.000 MNO H152 H . 0.000 MNO H153 H . 0.000 MNO H27 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type MNO C1 C2 double MNO C1 C6 single MNO C1 H1 single MNO C2 C3 single MNO C2 C11 single MNO C3 C4 double MNO C3 H3 single MNO C4 C5 single MNO C4 H4 single MNO C5 C6 double MNO C5 C10 single MNO C6 C7 single MNO C7 C8 double MNO C7 H7 single MNO C8 C9 single MNO C8 H8 single MNO C9 C10 double MNO C9 H9 single MNO C10 H10 single MNO C11 O1 double MNO C11 N1 single MNO N1 C12 single MNO N1 HN1 single MNO C12 C13 single MNO C12 C14 single MNO C12 H12 single MNO C13 O2 double MNO C13 N2 single MNO C14 C16 single MNO C14 C17 single MNO C14 H14 single MNO C16 H161 single MNO C16 H162 single MNO C16 H163 single MNO C17 H171 single MNO C17 H172 single MNO C17 H173 single MNO N2 C18 single MNO N2 C22 single MNO C18 C19 single MNO C18 C20 single MNO C18 H18 single MNO C19 O3 double MNO C19 N3 single MNO C20 C21 single MNO C20 H201 single MNO C20 H202 single MNO C21 C22 single MNO C21 H211 single MNO C21 H212 single MNO C22 H221 single MNO C22 H222 single MNO N3 C26 single MNO N3 HN3 single MNO C24 C25 single MNO C24 C26 single MNO C24 H241 single MNO C24 H242 single MNO C25 N4 single MNO C25 O5 double MNO N4 S1 single MNO N4 HN4 single MNO C26 C27 single MNO C26 H26 single MNO S1 O4 double MNO S1 O7 double MNO S1 C15 single MNO C15 H151 single MNO C15 H152 single MNO C15 H153 single MNO O6 C27 double MNO C27 H27 single # data_comp_MNP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MNP C1 C . 0.000 MNP C2 C . 0.000 MNP 'C1'' C . 0.000 MNP 'C2'' C . 0.000 MNP 'C3'' C . 0.000 MNP 'N3'' N . 0.000 MNP 'O3'' O . 0.000 MNP 'O4'' O . 0.000 MNP 'C4'' C . 0.000 MNP 'C5'' C . 0.000 MNP 'C6'' C . 0.000 MNP O1 O . 0.000 MNP O2 O . 0.000 MNP H21 H . 0.000 MNP H22 H . 0.000 MNP 'H2'' H . 0.000 MNP 'H4'' H . 0.000 MNP 'H5'' H . 0.000 MNP 'H6'' H . 0.000 MNP 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 MNP C1 C2 single MNP C1 O1 double MNP C1 O2 single MNP C2 'C1'' single MNP C2 H21 single MNP C2 H22 single MNP 'C1'' 'C2'' double MNP 'C1'' 'C6'' single MNP 'C2'' 'C3'' single MNP 'C2'' 'H2'' single MNP 'C3'' 'C4'' double MNP 'C3'' 'N3'' single MNP 'N3'' 'O3'' double MNP 'N3'' 'O4'' double MNP 'C4'' 'C5'' single MNP 'C4'' 'H4'' single MNP 'C5'' 'C6'' double MNP 'C5'' 'H5'' single MNP 'C6'' 'H6'' single MNP O2 HO2 single # data_comp_MNQ # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MNQ BE BE . 0.000 MNQ F1 F . 0.000 MNQ F2 F . 0.000 MNQ F3 F . 0.000 MNQ PB P . 0.000 MNQ OB1 O . 0.000 MNQ OB2 O . 0.000 MNQ OB3 O . 0.000 MNQ OA3 O . 0.000 MNQ PA P . 0.000 MNQ OA1 O . 0.000 MNQ OA2 O . 0.000 MNQ OE2 O . 0.000 MNQ NA3 N . 0.000 MNQ CA2 C . 0.000 MNQ CA1 C . 0.000 MNQ C1 C . 0.000 MNQ C6 C . 0.000 MNQ C5 C . 0.000 MNQ C4 C . 0.000 MNQ C3 C . 0.000 MNQ C2 C . 0.000 MNQ N3 N . 0.000 MNQ O3A O . 0.000 MNQ O3B O . 0.000 MNQ HOB2 H . 0.000 MNQ HOA2 H . 0.000 MNQ HA11 H . 0.000 MNQ HA12 H . 0.000 MNQ HA21 H . 0.000 MNQ HA22 H . 0.000 MNQ HNA1 H . 0.000 MNQ H6 H . 0.000 MNQ H5 H . 0.000 MNQ H4 H . 0.000 MNQ 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 MNQ BE F1 single MNQ BE F2 single MNQ BE F3 single MNQ BE OB3 single MNQ PB OB1 double MNQ PB OB2 single MNQ PB OB3 single MNQ PB OA3 single MNQ OB2 HOB2 single MNQ OA3 PA single MNQ PA OA1 single MNQ PA OA2 double MNQ PA OE2 single MNQ OA1 HOA2 single MNQ OE2 CA1 single MNQ NA3 CA2 single MNQ NA3 C1 single MNQ NA3 HNA1 single MNQ CA2 CA1 single MNQ CA2 HA21 single MNQ CA2 HA22 single MNQ CA1 HA11 single MNQ CA1 HA12 single MNQ C1 C6 double MNQ C1 C2 single MNQ C6 C5 single MNQ C6 H6 single MNQ C5 C4 double MNQ C5 H5 single MNQ C4 C3 single MNQ C4 H4 single MNQ C3 C2 double MNQ C3 N3 single MNQ C2 H2 single MNQ N3 O3A double MNQ N3 O3B double # data_comp_MNS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MNS C1 C . 0.000 MNS C2 C . 0.000 MNS C3 C . 0.000 MNS C4 C . 0.000 MNS C4A C . 0.000 MNS C5 C . 0.000 MNS C6 C . 0.000 MNS C7 C . 0.000 MNS C8 C . 0.000 MNS C8A C . 0.000 MNS N N . 0.000 MNS CM1 C . 0.000 MNS CM2 C . 0.000 MNS S S . 0.000 MNS O1S O . 0.000 MNS O2S O . 0.000 MNS N3S N . 0.000 MNS H2 H . 0.000 MNS H3 H . 0.000 MNS H4 H . 0.000 MNS H6 H . 0.000 MNS H7 H . 0.000 MNS H8 H . 0.000 MNS HM11 H . 0.000 MNS HM12 H . 0.000 MNS HM13 H . 0.000 MNS HM21 H . 0.000 MNS HM22 H . 0.000 MNS HM23 H . 0.000 MNS HN31 H . 0.000 MNS 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 MNS C1 C2 double MNS C1 C8A single MNS C1 S single MNS C2 C3 single MNS C2 H2 single MNS C3 C4 double MNS C3 H3 single MNS C4 C4A single MNS C4 H4 single MNS C4A C5 double MNS C4A C8A single MNS C5 C6 single MNS C5 N single MNS C6 C7 double MNS C6 H6 single MNS C7 C8 single MNS C7 H7 single MNS C8 C8A double MNS C8 H8 single MNS N CM1 single MNS N CM2 single MNS CM1 HM11 single MNS CM1 HM12 single MNS CM1 HM13 single MNS CM2 HM21 single MNS CM2 HM22 single MNS CM2 HM23 single MNS S O1S double MNS S O2S double MNS S N3S single MNS N3S HN31 single MNS N3S HN32 single # data_comp_MNT # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MNT PB P . 0.000 MNT O1B O . 0.000 MNT O2B O . 0.000 MNT O3B O . 0.000 MNT PA P . 0.000 MNT O1A O . 0.000 MNT O2A O . 0.000 MNT O3A O . 0.000 MNT O5* O . 0.000 MNT C5* C . 0.000 MNT C4* C . 0.000 MNT O4* O . 0.000 MNT C3* C . 0.000 MNT O3* O . 0.000 MNT C2* C . 0.000 MNT C1* C . 0.000 MNT N9 N . 0.000 MNT C8 C . 0.000 MNT N7 N . 0.000 MNT C5 C . 0.000 MNT C6 C . 0.000 MNT N6 N . 0.000 MNT N1 N . 0.000 MNT C2 C . 0.000 MNT N3 N . 0.000 MNT C4 C . 0.000 MNT 'C'' C . 0.000 MNT 'O1'' O . 0.000 MNT 'C1'' C . 0.000 MNT 'C2'' C . 0.000 MNT 'N2'' N . 0.000 MNT 'CM'' C . 0.000 MNT 'C3'' C . 0.000 MNT 'C4'' C . 0.000 MNT 'C5'' C . 0.000 MNT 'C6'' C . 0.000 MNT HOA2 H . 0.000 MNT HOB2 H . 0.000 MNT HOB3 H . 0.000 MNT H5*1 H . 0.000 MNT H5*2 H . 0.000 MNT H4* H . 0.000 MNT H3* H . 0.000 MNT H2*1 H . 0.000 MNT H2*2 H . 0.000 MNT H1* H . 0.000 MNT H8 H . 0.000 MNT HN61 H . 0.000 MNT HN62 H . 0.000 MNT H2 H . 0.000 MNT 'HN2'' H . 0.000 MNT 'HM'1' H . 0.000 MNT 'HM'2' H . 0.000 MNT 'HM'3' H . 0.000 MNT 'H3'' H . 0.000 MNT 'H4'' H . 0.000 MNT 'H5'' H . 0.000 MNT '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 MNT PB O1B double MNT PB O2B single MNT PB O3B single MNT PB O3A single MNT O2B HOB2 single MNT O3B HOB3 single MNT PA O1A double MNT PA O2A single MNT PA O3A single MNT PA O5* single MNT O2A HOA2 single MNT O5* C5* single MNT C5* C4* single MNT C5* H5*1 single MNT C5* H5*2 single MNT C4* O4* single MNT C4* C3* single MNT C4* H4* single MNT O4* C1* single MNT C3* O3* single MNT C3* C2* single MNT C3* H3* single MNT O3* 'C'' single MNT C2* C1* single MNT C2* H2*1 single MNT C2* H2*2 single MNT C1* N9 single MNT C1* H1* single MNT N9 C8 single MNT N9 C4 single MNT C8 N7 double MNT C8 H8 single MNT N7 C5 single MNT C5 C6 single MNT C5 C4 double MNT C6 N6 single MNT C6 N1 double MNT N6 HN61 single MNT N6 HN62 single MNT N1 C2 single MNT C2 N3 double MNT C2 H2 single MNT N3 C4 single MNT 'C'' 'O1'' double MNT 'C'' 'C1'' single MNT 'C1'' 'C2'' double MNT 'C1'' 'C6'' single MNT 'C2'' 'C3'' single MNT 'C2'' 'N2'' single MNT 'N2'' 'CM'' single MNT 'N2'' 'HN2'' single MNT 'CM'' 'HM'1' single MNT 'CM'' 'HM'2' single MNT 'CM'' 'HM'3' single MNT 'C3'' 'C4'' double MNT 'C3'' 'H3'' single MNT 'C4'' 'C5'' single MNT 'C4'' 'H4'' single MNT 'C5'' 'C6'' double MNT 'C5'' 'H5'' single MNT 'C6'' 'H6'' single # data_comp_MNV # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MNV N N . 0.000 MNV CN C . 0.000 MNV CA C . 0.000 MNV CB C . 0.000 MNV CG1 C . 0.000 MNV CG2 C . 0.000 MNV C C . 0.000 MNV O O . 0.000 MNV NT N . 0.000 MNV HN H . 0.000 MNV HN1 H . 0.000 MNV HN2 H . 0.000 MNV HN3 H . 0.000 MNV HA H . 0.000 MNV HB H . 0.000 MNV HG11 H . 0.000 MNV HG12 H . 0.000 MNV HG13 H . 0.000 MNV HG21 H . 0.000 MNV HG22 H . 0.000 MNV HG23 H . 0.000 MNV HNT1 H . 0.000 MNV 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 MNV N CA single MNV N CN single MNV N HN single MNV CN HN1 single MNV CN HN2 single MNV CN HN3 single MNV CA CB single MNV CA C single MNV CA HA single MNV CB CG1 single MNV CB CG2 single MNV CB HB single MNV CG1 HG11 single MNV CG1 HG12 single MNV CG1 HG13 single MNV CG2 HG21 single MNV CG2 HG22 single MNV CG2 HG23 single MNV C O double MNV C NT single MNV NT HNT1 single MNV NT HNT2 single # data_comp_MO2 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MO2 MG MG . 2.000 MO2 O1 O . 0.000 MO2 O2 O . 0.000 MO2 HO11 H . 0.000 MO2 HO12 H . 0.000 MO2 HO21 H . 0.000 MO2 HO22 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type MO2 MG O1 single MO2 MG O2 single MO2 O1 HO11 single MO2 O1 HO12 single MO2 O2 HO21 single MO2 O2 HO22 single # data_comp_MO3 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MO3 MG MG . 2.000 MO3 O1 O . 0.000 MO3 O2 O . 0.000 MO3 O3 O . 0.000 MO3 HO11 H . 0.000 MO3 HO12 H . 0.000 MO3 HO21 H . 0.000 MO3 HO22 H . 0.000 MO3 HO31 H . 0.000 MO3 HO32 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type MO3 MG O1 single MO3 MG O2 single MO3 MG O3 single MO3 O1 HO11 single MO3 O1 HO12 single MO3 O2 HO21 single MO3 O2 HO22 single MO3 O3 HO31 single MO3 O3 HO32 single # data_comp_MOB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MOB C1 C . 0.000 MOB C2 C . 0.000 MOB C3 C . 0.000 MOB C4 C . 0.000 MOB C5 C . 0.000 MOB C6 C . 0.000 MOB 'C1'' C . 0.000 MOB 'C2'' C . 0.000 MOB 'C3'' C . 0.000 MOB 'C4'' C . 0.000 MOB 'C5'' C . 0.000 MOB 'C6'' C . 0.000 MOB C C . 0.000 MOB CH33 C . 0.000 MOB CH35 C . 0.000 MOB N1 N . 0.000 MOB 'N1'' N . 0.000 MOB O O . 0.000 MOB OXT O . 0.000 MOB 'O3'' O . 0.000 MOB 'O4'' O . 0.000 MOB 'O5'' O . 0.000 MOB H3 H . 0.000 MOB H4 H . 0.000 MOB H5 H . 0.000 MOB H6 H . 0.000 MOB 'H2'' H . 0.000 MOB 'H6'' H . 0.000 MOB H31 H . 0.000 MOB H32 H . 0.000 MOB H33 H . 0.000 MOB H51 H . 0.000 MOB H52 H . 0.000 MOB H53 H . 0.000 MOB HXT H . 0.000 MOB '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 MOB C1 C2 single MOB C1 C6 double MOB C1 N1 single MOB C2 C3 double MOB C2 C single MOB C3 C4 single MOB C3 H3 single MOB C4 C5 double MOB C4 H4 single MOB C5 C6 single MOB C5 H5 single MOB C6 H6 single MOB 'C1'' 'C2'' single MOB 'C1'' 'C6'' double MOB 'C1'' 'N1'' single MOB 'C2'' 'C3'' double MOB 'C2'' 'H2'' single MOB 'C3'' 'C4'' single MOB 'C3'' 'O3'' single MOB 'C4'' 'C5'' double MOB 'C4'' 'O4'' single MOB 'C5'' 'C6'' single MOB 'C5'' 'O5'' single MOB 'C6'' 'H6'' single MOB C O double MOB C OXT single MOB CH33 'O3'' single MOB CH33 H31 single MOB CH33 H32 single MOB CH33 H33 single MOB CH35 'O5'' single MOB CH35 H51 single MOB CH35 H52 single MOB CH35 H53 single MOB N1 'N1'' double MOB OXT HXT single MOB 'O4'' 'HO4'' single # data_comp_MOC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MOC C1 C . 0.000 MOC C2 C . 0.000 MOC N2 N . 0.000 MOC C3 C . 0.000 MOC N4 N . 0.000 MOC C4A C . 0.000 MOC C5 C . 0.000 MOC O5 O . 0.000 MOC C6 C . 0.000 MOC CM6 C . 0.000 MOC C7 C . 0.000 MOC N7 N . 0.000 MOC C8 C . 0.000 MOC O8 O . 0.000 MOC C8A C . 0.000 MOC C9 C . 0.000 MOC C9A C . 0.000 MOC C10 C . 0.000 MOC O10 O . 0.000 MOC C11 C . 0.000 MOC O11 O . 0.000 MOC N12 N . 0.000 MOC H11 H . 0.000 MOC H12 H . 0.000 MOC H2 H . 0.000 MOC HN21 H . 0.000 MOC HN22 H . 0.000 MOC H31 H . 0.000 MOC H32 H . 0.000 MOC HM61 H . 0.000 MOC HM62 H . 0.000 MOC HM63 H . 0.000 MOC HN71 H . 0.000 MOC HN72 H . 0.000 MOC H101 H . 0.000 MOC H102 H . 0.000 MOC H121 H . 0.000 MOC H122 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type MOC C1 C2 single MOC C1 C9A single MOC C1 H11 single MOC C1 H12 single MOC C2 C3 single MOC C2 N2 single MOC C2 H2 single MOC N2 HN21 single MOC N2 HN22 single MOC C3 N4 single MOC C3 H31 single MOC C3 H32 single MOC N4 C4A single MOC N4 C9A single MOC C4A C5 single MOC C4A C8A double MOC C5 C6 single MOC C5 O5 double MOC C6 C7 double MOC C6 CM6 single MOC CM6 HM61 single MOC CM6 HM62 single MOC CM6 HM63 single MOC C7 C8 single MOC C7 N7 single MOC N7 HN71 single MOC N7 HN72 single MOC C8 C8A single MOC C8 O8 double MOC C8A C9 single MOC C9 C9A double MOC C9 C10 single MOC C10 O10 single MOC C10 H101 single MOC C10 H102 single MOC O10 C11 single MOC C11 N12 single MOC C11 O11 double MOC N12 H121 single MOC N12 H122 single # data_comp_MOL # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MOL C1 C . 0.000 MOL C2 C . 0.000 MOL C3 C . 0.000 MOL C4 C . 0.000 MOL C5 C . 0.000 MOL C6 C . 0.000 MOL N1 N . 0.000 MOL N2 N . 0.000 MOL N3 N . 0.000 MOL O1 O . 0.000 MOL C7 C . 0.000 MOL C8 C . 0.000 MOL C9 C . 0.000 MOL C10 C . 0.000 MOL C11 C . 0.000 MOL C12 C . 0.000 MOL C13 C . 0.000 MOL C14 C . 0.000 MOL C15 C . 0.000 MOL O2 O . 0.000 MOL H2 H . 0.000 MOL H3 H . 0.000 MOL H4 H . 0.000 MOL H5 H . 0.000 MOL H6 H . 0.000 MOL HN11 H . 0.000 MOL HN12 H . 0.000 MOL H71 H . 0.000 MOL H72 H . 0.000 MOL H101 H . 0.000 MOL H102 H . 0.000 MOL H111 H . 0.000 MOL H112 H . 0.000 MOL H121 H . 0.000 MOL H122 H . 0.000 MOL H131 H . 0.000 MOL H132 H . 0.000 MOL H14 H . 0.000 MOL 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 MOL C1 C2 double MOL C1 C6 single MOL C1 C7 single MOL C2 C3 single MOL C2 H2 single MOL C3 C4 double MOL C3 H3 single MOL C4 C5 single MOL C4 H4 single MOL C5 C6 double MOL C5 H5 single MOL C6 H6 single MOL N1 C9 single MOL N1 HN11 single MOL N1 HN12 single MOL N2 N3 single MOL N2 C8 single MOL N2 C14 single MOL N3 C11 single MOL N3 C12 single MOL O1 C8 double MOL C7 C9 single MOL C7 H71 single MOL C7 H72 single MOL C8 C9 single MOL C9 C10 single MOL C10 C11 single MOL C10 H101 single MOL C10 H102 single MOL C11 H111 single MOL C11 H112 single MOL C12 C13 single MOL C12 H121 single MOL C12 H122 single MOL C13 C14 single MOL C13 H131 single MOL C13 H132 single MOL C14 C15 single MOL C14 H14 single MOL C15 O2 double MOL C15 H15 single # data_comp_MOO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MOO MO MO . 0.000 MOO O1 O . 0.000 MOO O2 O . 0.000 MOO O3 O . -1.000 MOO O4 O . -1.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type MOO MO O1 double MOO MO O2 double MOO MO O3 single MOO MO O4 single # data_comp_MOP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MOP C1 C . 0.000 MOP O1 O . 0.000 MOP C2 C . 0.000 MOP C3 C . 0.000 MOP C4 C . 0.000 MOP C5 C . 0.000 MOP CM4 C . 0.000 MOP H1 H . 0.000 MOP H21 H . 0.000 MOP H22 H . 0.000 MOP H31 H . 0.000 MOP H32 H . 0.000 MOP H4 H . 0.000 MOP H51 H . 0.000 MOP H52 H . 0.000 MOP H53 H . 0.000 MOP HM41 H . 0.000 MOP HM42 H . 0.000 MOP HM43 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type MOP C1 C2 single MOP C1 O1 double MOP C1 H1 single MOP C2 C3 single MOP C2 H21 single MOP C2 H22 single MOP C3 C4 single MOP C3 H31 single MOP C3 H32 single MOP C4 C5 single MOP C4 CM4 single MOP C4 H4 single MOP C5 H51 single MOP C5 H52 single MOP C5 H53 single MOP CM4 HM41 single MOP CM4 HM42 single MOP CM4 HM43 single # data_comp_MOR # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MOR O1 O . 0.000 MOR C2 C . 0.000 MOR C3 C . 0.000 MOR N4 N . 0.000 MOR C5 C . 0.000 MOR C6 C . 0.000 MOR C C . 0.000 MOR O O . 0.000 MOR H21 H . 0.000 MOR H22 H . 0.000 MOR H31 H . 0.000 MOR H32 H . 0.000 MOR H51 H . 0.000 MOR H52 H . 0.000 MOR H61 H . 0.000 MOR H62 H . 0.000 MOR H H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type MOR O1 C2 single MOR O1 C6 single MOR C2 C3 single MOR C2 H21 single MOR C2 H22 single MOR C3 N4 single MOR C3 H31 single MOR C3 H32 single MOR N4 C5 single MOR N4 C single MOR C5 C6 single MOR C5 H51 single MOR C5 H52 single MOR C6 H61 single MOR C6 H62 single MOR C O double MOR C H single # data_comp_MOT # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MOT N1 N . 0.000 MOT C2 C . 0.000 MOT NA2 N . 0.000 MOT N3 N . 0.000 MOT C4 C . 0.000 MOT NA4 N . 0.000 MOT C4A C . 0.000 MOT C6 C . 0.000 MOT C7 C . 0.000 MOT O8 O . 0.000 MOT C8A C . 0.000 MOT C9 C . 0.000 MOT N10 N . 0.000 MOT CM C . 0.000 MOT C11 C . 0.000 MOT C12 C . 0.000 MOT C13 C . 0.000 MOT C14 C . 0.000 MOT C15 C . 0.000 MOT C16 C . 0.000 MOT C C . 0.000 MOT O O . 0.000 MOT N N . 0.000 MOT CA C . 0.000 MOT CT C . 0.000 MOT O1 O . 0.000 MOT O2 O . 0.000 MOT CB C . 0.000 MOT CG C . 0.000 MOT CD C . 0.000 MOT OE1 O . 0.000 MOT OE2 O . 0.000 MOT HN21 H . 0.000 MOT HN22 H . 0.000 MOT HN41 H . 0.000 MOT HN42 H . 0.000 MOT H7 H . 0.000 MOT H91 H . 0.000 MOT H92 H . 0.000 MOT HM1 H . 0.000 MOT HM2 H . 0.000 MOT HM3 H . 0.000 MOT H12 H . 0.000 MOT H13 H . 0.000 MOT H15 H . 0.000 MOT H16 H . 0.000 MOT HN H . 0.000 MOT HA H . 0.000 MOT HO2 H . 0.000 MOT HB1 H . 0.000 MOT HB2 H . 0.000 MOT HG1 H . 0.000 MOT HG2 H . 0.000 MOT HOE2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type MOT N1 C2 double MOT N1 C8A single MOT C2 N3 single MOT C2 NA2 single MOT NA2 HN21 single MOT NA2 HN22 single MOT N3 C4 double MOT C4 C4A single MOT C4 NA4 single MOT NA4 HN41 single MOT NA4 HN42 single MOT C4A C6 single MOT C4A C8A double MOT C6 C7 double MOT C6 C9 single MOT C7 O8 single MOT C7 H7 single MOT O8 C8A single MOT C9 N10 single MOT C9 H91 single MOT C9 H92 single MOT N10 C14 single MOT N10 CM single MOT CM HM1 single MOT CM HM2 single MOT CM HM3 single MOT C11 C12 double MOT C11 C16 single MOT C11 C single MOT C12 C13 single MOT C12 H12 single MOT C13 C14 double MOT C13 H13 single MOT C14 C15 single MOT C15 C16 double MOT C15 H15 single MOT C16 H16 single MOT C N single MOT C O double MOT N CA single MOT N HN single MOT CA CB single MOT CA CT single MOT CA HA single MOT CT O1 double MOT CT O2 single MOT O2 HO2 single MOT CB CG single MOT CB HB1 single MOT CB HB2 single MOT CG CD single MOT CG HG1 single MOT CG HG2 single MOT CD OE1 double MOT CD OE2 single MOT OE2 HOE2 single # data_comp_MP3 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MP3 O1 O . 0.000 MP3 C1 C . 0.000 MP3 O2 O . 0.000 MP3 C2 C . 0.000 MP3 OH O . 0.000 MP3 C3 C . 0.000 MP3 OPC O . 0.000 MP3 PC P . 0.000 MP3 OC1 O . 0.000 MP3 OC2 O . 0.000 MP3 OC3 O . 0.000 MP3 HO2 H . 0.000 MP3 H2 H . 0.000 MP3 HO H . 0.000 MP3 H31 H . 0.000 MP3 H32 H . 0.000 MP3 HOC2 H . 0.000 MP3 HOC3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type MP3 O1 C1 double MP3 C1 O2 single MP3 C1 C2 single MP3 O2 HO2 single MP3 C2 OH single MP3 C2 C3 single MP3 C2 H2 single MP3 OH HO single MP3 C3 OPC single MP3 C3 H31 single MP3 C3 H32 single MP3 OPC PC single MP3 PC OC1 double MP3 PC OC2 single MP3 PC OC3 single MP3 OC2 HOC2 single MP3 OC3 HOC3 single # data_comp_MPA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MPA C1 C . 0.000 MPA C2 C . 0.000 MPA C3 C . 0.000 MPA C4 C . 0.000 MPA C5 C . 0.000 MPA C6 C . 0.000 MPA C7 C . 0.000 MPA C8 C . 0.000 MPA C9 C . 0.000 MPA C10 C . 0.000 MPA C11 C . 0.000 MPA C12 C . 0.000 MPA C13 C . 0.000 MPA C14 C . 0.000 MPA C15 C . 0.000 MPA C16 C . 0.000 MPA O1 O . 0.000 MPA O2 O . 0.000 MPA P1 P . 0.000 MPA H11 H . 0.000 MPA H12 H . 0.000 MPA H21 H . 0.000 MPA H22 H . 0.000 MPA H31 H . 0.000 MPA H32 H . 0.000 MPA H41 H . 0.000 MPA H42 H . 0.000 MPA H51 H . 0.000 MPA H52 H . 0.000 MPA H61 H . 0.000 MPA H62 H . 0.000 MPA H63 H . 0.000 MPA H7 H . 0.000 MPA H81 H . 0.000 MPA H82 H . 0.000 MPA H9 H . 0.000 MPA H101 H . 0.000 MPA H102 H . 0.000 MPA H111 H . 0.000 MPA H112 H . 0.000 MPA H_12 H . 0.000 MPA H131 H . 0.000 MPA H132 H . 0.000 MPA H133 H . 0.000 MPA H14 H . 0.000 MPA H151 H . 0.000 MPA H152 H . 0.000 MPA H153 H . 0.000 MPA H161 H . 0.000 MPA H162 H . 0.000 MPA H163 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type MPA C1 C2 single MPA C1 P1 single MPA C1 H11 single MPA C1 H12 single MPA C2 C3 single MPA C2 H21 single MPA C2 H22 single MPA C3 C4 single MPA C3 H31 single MPA C3 H32 single MPA C4 C5 single MPA C4 H41 single MPA C4 H42 single MPA C5 C6 single MPA C5 H51 single MPA C5 H52 single MPA C6 H61 single MPA C6 H62 single MPA C6 H63 single MPA C7 C8 single MPA C7 C12 single MPA C7 O1 single MPA C7 H7 single MPA C8 C9 single MPA C8 H81 single MPA C8 H82 single MPA C9 C10 single MPA C9 C13 single MPA C9 H9 single MPA C10 C11 single MPA C10 H101 single MPA C10 H102 single MPA C11 C12 single MPA C11 H111 single MPA C11 H112 single MPA C12 C14 single MPA C12 H_12 single MPA C13 H131 single MPA C13 H132 single MPA C13 H133 single MPA C14 C15 single MPA C14 C16 single MPA C14 H14 single MPA C15 H151 single MPA C15 H152 single MPA C15 H153 single MPA C16 H161 single MPA C16 H162 single MPA C16 H163 single MPA O1 P1 single MPA O2 P1 double # data_comp_MPB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MPB C C . 0.000 MPB O1 O . 0.000 MPB O2 O . 0.000 MPB CM C . 0.000 MPB C1 C . 0.000 MPB C2 C . 0.000 MPB C3 C . 0.000 MPB C4 C . 0.000 MPB C5 C . 0.000 MPB C6 C . 0.000 MPB O4 O . 0.000 MPB H2 H . 0.000 MPB H3 H . 0.000 MPB H5 H . 0.000 MPB H6 H . 0.000 MPB HM1 H . 0.000 MPB HM2 H . 0.000 MPB HM3 H . 0.000 MPB 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 MPB C C1 single MPB C O1 double MPB C O2 single MPB O2 CM single MPB CM HM1 single MPB CM HM2 single MPB CM HM3 single MPB C1 C2 double MPB C1 C6 single MPB C2 C3 single MPB C2 H2 single MPB C3 C4 double MPB C3 H3 single MPB C4 C5 single MPB C4 O4 single MPB C5 C6 double MPB C5 H5 single MPB C6 H6 single MPB O4 HO4 single # data_comp_MPC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MPC C1 C . 0.000 MPC C2 C . 0.000 MPC C3 C . 0.000 MPC C4 C . 0.000 MPC C5 C . 0.000 MPC C6 C . 0.000 MPC C7 C . 0.000 MPC C8 C . 0.000 MPC C9 C . 0.000 MPC C10 C . 0.000 MPC C11 C . 0.000 MPC C12 C . 0.000 MPC C13 C . 0.000 MPC C14 C . 0.000 MPC C15 C . 0.000 MPC C16 C . 0.000 MPC O1 O . 0.000 MPC O2 O . 0.000 MPC P1 P . 0.000 MPC H11 H . 0.000 MPC H12 H . 0.000 MPC H21 H . 0.000 MPC H22 H . 0.000 MPC H31 H . 0.000 MPC H32 H . 0.000 MPC H41 H . 0.000 MPC H42 H . 0.000 MPC H51 H . 0.000 MPC H52 H . 0.000 MPC H61 H . 0.000 MPC H62 H . 0.000 MPC H63 H . 0.000 MPC H7 H . 0.000 MPC H81 H . 0.000 MPC H82 H . 0.000 MPC H9 H . 0.000 MPC H101 H . 0.000 MPC H102 H . 0.000 MPC H111 H . 0.000 MPC H112 H . 0.000 MPC H_12 H . 0.000 MPC H131 H . 0.000 MPC H132 H . 0.000 MPC H133 H . 0.000 MPC H14 H . 0.000 MPC H151 H . 0.000 MPC H152 H . 0.000 MPC H153 H . 0.000 MPC H161 H . 0.000 MPC H162 H . 0.000 MPC H163 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type MPC C1 C2 single MPC C1 P1 single MPC C1 H11 single MPC C1 H12 single MPC C2 C3 single MPC C2 H21 single MPC C2 H22 single MPC C3 C4 single MPC C3 H31 single MPC C3 H32 single MPC C4 C5 single MPC C4 H41 single MPC C4 H42 single MPC C5 C6 single MPC C5 H51 single MPC C5 H52 single MPC C6 H61 single MPC C6 H62 single MPC C6 H63 single MPC C7 C8 single MPC C7 C12 single MPC C7 O1 single MPC C7 H7 single MPC C8 C9 single MPC C8 H81 single MPC C8 H82 single MPC C9 C10 single MPC C9 C13 single MPC C9 H9 single MPC C10 C11 single MPC C10 H101 single MPC C10 H102 single MPC C11 C12 single MPC C11 H111 single MPC C11 H112 single MPC C12 C14 single MPC C12 H_12 single MPC C13 H131 single MPC C13 H132 single MPC C13 H133 single MPC C14 C15 single MPC C14 C16 single MPC C14 H14 single MPC C15 H151 single MPC C15 H152 single MPC C15 H153 single MPC C16 H161 single MPC C16 H162 single MPC C16 H163 single MPC O1 P1 single MPC O2 P1 double # data_comp_MPH # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MPH N N . 0.000 MPH CA C . 0.000 MPH CB C . 0.000 MPH CG C . 0.000 MPH SD S . 0.000 MPH CE C . 0.000 MPH O1 O . 0.000 MPH O2 O . 0.000 MPH O3 O . 0.000 MPH P P . 0.000 MPH H H . 0.000 MPH HN2 H . 0.000 MPH HA H . 0.000 MPH HB1 H . 0.000 MPH HB2 H . 0.000 MPH HG1 H . 0.000 MPH HG2 H . 0.000 MPH HE1 H . 0.000 MPH HE2 H . 0.000 MPH HE3 H . 0.000 MPH HO2 H . 0.000 MPH 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 MPH N CA single MPH N H single MPH N HN2 single MPH CA P single MPH CA CB single MPH CA HA single MPH CB CG single MPH CB HB1 single MPH CB HB2 single MPH CG SD single MPH CG HG1 single MPH CG HG2 single MPH SD CE single MPH CE HE1 single MPH CE HE2 single MPH CE HE3 single MPH O1 P double MPH O2 P single MPH O2 HO2 single MPH O3 P single MPH O3 HO3 single # data_comp_MPI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MPI N1 N . 1.000 MPI C2 C . 0.000 MPI C3 C . 0.000 MPI C4 C . 0.000 MPI C5 C . 0.000 MPI C6 C . 0.000 MPI N7 N . 0.000 MPI C8 C . 0.000 MPI C9 C . 0.000 MPI H3 H . 0.000 MPI H4 H . 0.000 MPI H5 H . 0.000 MPI H6 H . 0.000 MPI HN7 H . 0.000 MPI H8 H . 0.000 MPI 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 MPI N1 C2 single MPI N1 C6 double MPI N1 C9 single MPI C2 C3 double MPI C2 N7 single MPI C3 C4 single MPI C3 H3 single MPI C4 C5 double MPI C4 H4 single MPI C5 C6 single MPI C5 H5 single MPI C6 H6 single MPI N7 C8 single MPI N7 HN7 single MPI C8 C9 double MPI C8 H8 single MPI C9 H9 single # data_comp_MPJ # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MPJ N N . 0.000 MPJ CA C . 0.000 MPJ CB C . 0.000 MPJ CG C . 0.000 MPJ SD S . 0.000 MPJ CE C . 0.000 MPJ O1 O . 0.000 MPJ O2 O . 0.000 MPJ P P . 0.000 MPJ H H . 0.000 MPJ HN2 H . 0.000 MPJ HA H . 0.000 MPJ HB1 H . 0.000 MPJ HB2 H . 0.000 MPJ HG1 H . 0.000 MPJ HG2 H . 0.000 MPJ HE1 H . 0.000 MPJ HE2 H . 0.000 MPJ HE3 H . 0.000 MPJ HO2 H . 0.000 MPJ HP H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type MPJ N CA single MPJ N H single MPJ N HN2 single MPJ CA P single MPJ CA CB single MPJ CA HA single MPJ CB CG single MPJ CB HB1 single MPJ CB HB2 single MPJ CG SD single MPJ CG HG1 single MPJ CG HG2 single MPJ SD CE single MPJ CE HE1 single MPJ CE HE2 single MPJ CE HE3 single MPJ O1 P double MPJ O2 P single MPJ O2 HO2 single MPJ P HP single # data_comp_MPL # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MPL P P . 0.000 MPL O1P O . 0.000 MPL O2P O . 0.000 MPL O3P O . 0.000 MPL O4P O . 0.000 MPL C5A C . 0.000 MPL C5 C . 0.000 MPL N1 N . 1.000 MPL C1 C . 0.000 MPL C6 C . 0.000 MPL C2 C . 0.000 MPL C2A C . 0.000 MPL C3 C . 0.000 MPL O3 O . 0.000 MPL C4 C . 0.000 MPL C4A C . 0.000 MPL O O . 0.000 MPL HOP2 H . 0.000 MPL HOP3 H . 0.000 MPL H51 H . 0.000 MPL H52 H . 0.000 MPL H11 H . 0.000 MPL H12 H . 0.000 MPL H13 H . 0.000 MPL H6 H . 0.000 MPL H21 H . 0.000 MPL H22 H . 0.000 MPL H23 H . 0.000 MPL HO3 H . 0.000 MPL H H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type MPL P O1P double MPL P O2P single MPL P O3P single MPL P O4P single MPL O2P HOP2 single MPL O3P HOP3 single MPL O4P C5A single MPL C5A C5 single MPL C5A H51 single MPL C5A H52 single MPL C5 C4 double MPL C5 C6 single MPL N1 C1 single MPL N1 C2 single MPL N1 C6 double MPL C1 H11 single MPL C1 H12 single MPL C1 H13 single MPL C6 H6 single MPL C2 C2A single MPL C2 C3 double MPL C2A H21 single MPL C2A H22 single MPL C2A H23 single MPL C3 C4 single MPL C3 O3 single MPL O3 HO3 single MPL C4 C4A single MPL C4A O double MPL C4A H single # data_comp_MPP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MPP CA C . 0.000 MPP C C . 0.000 MPP OT1 O . 0.000 MPP OT2 O . 0.000 MPP CB C . 0.000 MPP CG C . 0.000 MPP CD1 C . 0.000 MPP CD2 C . 0.000 MPP CE1 C . 0.000 MPP OEA O . 0.000 MPP CEA C . 0.000 MPP CE2 C . 0.000 MPP CZ C . 0.000 MPP OZA O . 0.000 MPP CZA C . 0.000 MPP HA1 H . 0.000 MPP HA2 H . 0.000 MPP HO2 H . 0.000 MPP HB1 H . 0.000 MPP HB2 H . 0.000 MPP HEA1 H . 0.000 MPP HEA2 H . 0.000 MPP HEA3 H . 0.000 MPP HZA1 H . 0.000 MPP HZA2 H . 0.000 MPP HZA3 H . 0.000 MPP HD1 H . 0.000 MPP HD2 H . 0.000 MPP 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 MPP CA C single MPP CA CB single MPP CA HA1 single MPP CA HA2 single MPP C OT1 double MPP C OT2 single MPP OT2 HO2 single MPP CB CG single MPP CB HB1 single MPP CB HB2 single MPP CG CD1 double MPP CG CD2 single MPP CD1 CE1 single MPP CD1 HD1 single MPP CD2 CE2 double MPP CD2 HD2 single MPP CE1 OEA single MPP CE1 CZ double MPP OEA CEA single MPP CEA HEA1 single MPP CEA HEA2 single MPP CEA HEA3 single MPP CE2 CZ single MPP CE2 HE2 single MPP CZ OZA single MPP OZA CZA single MPP CZA HZA1 single MPP CZA HZA2 single MPP CZA HZA3 single # data_comp_MPS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MPS CM C . 0.000 MPS P P . 0.000 MPS O1 O . 0.000 MPS O2 O . 0.000 MPS HM1 H . 0.000 MPS HM2 H . 0.000 MPS HM3 H . 0.000 MPS H H . 0.000 MPS 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 MPS CM P single MPS CM HM1 single MPS CM HM2 single MPS CM HM3 single MPS P O1 double MPS P O2 single MPS P H single MPS O2 HO2 single # data_comp_MQ0 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MQ0 C1 C . 0.000 MQ0 C2 C . 0.000 MQ0 C3 C . 0.000 MQ0 C4 C . 0.000 MQ0 C5 C . 0.000 MQ0 N6 N . 0.000 MQ0 N7 N . 0.000 MQ0 C8 C . 0.000 MQ0 C9 C . 0.000 MQ0 C10 C . 0.000 MQ0 N11 N . 0.000 MQ0 C12 C . 0.000 MQ0 C13 C . 0.000 MQ0 C16 C . 0.000 MQ0 C15 C . 0.000 MQ0 C17 C . 0.000 MQ0 C18 C . 0.000 MQ0 C19 C . 0.000 MQ0 C20 C . 0.000 MQ0 N19 N . 0.000 MQ0 C21 C . 0.000 MQ0 C22 C . 0.000 MQ0 C23 C . 0.000 MQ0 C24 C . 0.000 MQ0 C25 C . 0.000 MQ0 C26 C . 0.000 MQ0 C27 C . 0.000 MQ0 C28 C . 0.000 MQ0 HN91 H . 0.000 MQ0 HN92 H . 0.000 MQ0 H201 H . 0.000 MQ0 H202 H . 0.000 MQ0 HC4 H . 0.000 MQ0 HC3 H . 0.000 MQ0 HC2 H . 0.000 MQ0 HC1 H . 0.000 MQ0 HC12 H . 0.000 MQ0 HC13 H . 0.000 MQ0 HC22 H . 0.000 MQ0 HC21 H . 0.000 MQ0 HC19 H . 0.000 MQ0 HC18 H . 0.000 MQ0 HC17 H . 0.000 MQ0 HC28 H . 0.000 MQ0 HC27 H . 0.000 MQ0 HC26 H . 0.000 MQ0 HC25 H . 0.000 MQ0 HC24 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type MQ0 C1 C2 double MQ0 C1 C10 single MQ0 C1 HC1 single MQ0 C2 C3 single MQ0 C2 HC2 single MQ0 C3 C4 double MQ0 C3 HC3 single MQ0 C4 C5 single MQ0 C4 HC4 single MQ0 C5 N6 single MQ0 C5 C10 double MQ0 N6 N7 double MQ0 N7 C8 single MQ0 C8 C9 double MQ0 C8 C20 single MQ0 C9 C10 single MQ0 C9 N11 single MQ0 N11 C12 double MQ0 C12 C13 single MQ0 C12 HC12 single MQ0 C13 C15 double MQ0 C13 HC13 single MQ0 C16 C15 single MQ0 C16 C17 single MQ0 C16 C22 double MQ0 C15 C23 single MQ0 C17 C18 double MQ0 C17 HC17 single MQ0 C18 C19 single MQ0 C18 HC18 single MQ0 C19 C21 double MQ0 C19 HC19 single MQ0 C20 N19 single MQ0 C20 H201 single MQ0 C20 H202 single MQ0 N19 HN91 single MQ0 N19 HN92 single MQ0 C21 C22 single MQ0 C21 HC21 single MQ0 C22 HC22 single MQ0 C23 C24 double MQ0 C23 C28 single MQ0 C24 C25 single MQ0 C24 HC24 single MQ0 C25 C26 double MQ0 C25 HC25 single MQ0 C26 C27 single MQ0 C26 HC26 single MQ0 C27 C28 double MQ0 C27 HC27 single MQ0 C28 HC28 single # data_comp_MQ7 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MQ7 C1 C . 0.000 MQ7 O1 O . 0.000 MQ7 C2 C . 0.000 MQ7 C2M C . 0.000 MQ7 C3 C . 0.000 MQ7 C4 C . 0.000 MQ7 O4 O . 0.000 MQ7 C5 C . 0.000 MQ7 C6 C . 0.000 MQ7 C7 C . 0.000 MQ7 C8 C . 0.000 MQ7 C9 C . 0.000 MQ7 C10 C . 0.000 MQ7 C11 C . 0.000 MQ7 C12 C . 0.000 MQ7 C13 C . 0.000 MQ7 C14 C . 0.000 MQ7 C15 C . 0.000 MQ7 C16 C . 0.000 MQ7 C17 C . 0.000 MQ7 C18 C . 0.000 MQ7 C19 C . 0.000 MQ7 C20 C . 0.000 MQ7 C21 C . 0.000 MQ7 C22 C . 0.000 MQ7 C23 C . 0.000 MQ7 C24 C . 0.000 MQ7 C25 C . 0.000 MQ7 C26 C . 0.000 MQ7 C27 C . 0.000 MQ7 C28 C . 0.000 MQ7 C29 C . 0.000 MQ7 C30 C . 0.000 MQ7 C31 C . 0.000 MQ7 C32 C . 0.000 MQ7 C33 C . 0.000 MQ7 C34 C . 0.000 MQ7 C35 C . 0.000 MQ7 C36 C . 0.000 MQ7 C37 C . 0.000 MQ7 C38 C . 0.000 MQ7 C39 C . 0.000 MQ7 C40 C . 0.000 MQ7 C41 C . 0.000 MQ7 C42 C . 0.000 MQ7 C43 C . 0.000 MQ7 C44 C . 0.000 MQ7 C45 C . 0.000 MQ7 H2M1 H . 0.000 MQ7 H2M2 H . 0.000 MQ7 H2M3 H . 0.000 MQ7 H6 H . 0.000 MQ7 H7 H . 0.000 MQ7 H8 H . 0.000 MQ7 H9 H . 0.000 MQ7 H111 H . 0.000 MQ7 H112 H . 0.000 MQ7 H12 H . 0.000 MQ7 H141 H . 0.000 MQ7 H142 H . 0.000 MQ7 H143 H . 0.000 MQ7 H151 H . 0.000 MQ7 H152 H . 0.000 MQ7 H161 H . 0.000 MQ7 H162 H . 0.000 MQ7 H17 H . 0.000 MQ7 H191 H . 0.000 MQ7 H192 H . 0.000 MQ7 H193 H . 0.000 MQ7 H201 H . 0.000 MQ7 H202 H . 0.000 MQ7 H211 H . 0.000 MQ7 H212 H . 0.000 MQ7 H22 H . 0.000 MQ7 H241 H . 0.000 MQ7 H242 H . 0.000 MQ7 H243 H . 0.000 MQ7 H251 H . 0.000 MQ7 H252 H . 0.000 MQ7 H261 H . 0.000 MQ7 H262 H . 0.000 MQ7 H27 H . 0.000 MQ7 H291 H . 0.000 MQ7 H292 H . 0.000 MQ7 H293 H . 0.000 MQ7 H301 H . 0.000 MQ7 H302 H . 0.000 MQ7 H311 H . 0.000 MQ7 H312 H . 0.000 MQ7 H32 H . 0.000 MQ7 H341 H . 0.000 MQ7 H342 H . 0.000 MQ7 H343 H . 0.000 MQ7 H351 H . 0.000 MQ7 H352 H . 0.000 MQ7 H361 H . 0.000 MQ7 H362 H . 0.000 MQ7 H37 H . 0.000 MQ7 H391 H . 0.000 MQ7 H392 H . 0.000 MQ7 H393 H . 0.000 MQ7 H401 H . 0.000 MQ7 H402 H . 0.000 MQ7 H411 H . 0.000 MQ7 H412 H . 0.000 MQ7 H42 H . 0.000 MQ7 H441 H . 0.000 MQ7 H442 H . 0.000 MQ7 H443 H . 0.000 MQ7 H451 H . 0.000 MQ7 H452 H . 0.000 MQ7 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 MQ7 C1 O1 double MQ7 C1 C2 single MQ7 C1 C10 single MQ7 C2 C2M single MQ7 C2 C3 double MQ7 C2M H2M1 single MQ7 C2M H2M2 single MQ7 C2M H2M3 single MQ7 C3 C4 single MQ7 C3 C11 single MQ7 C4 O4 double MQ7 C4 C5 single MQ7 C5 C6 double MQ7 C5 C10 single MQ7 C6 C7 single MQ7 C6 H6 single MQ7 C7 C8 double MQ7 C7 H7 single MQ7 C8 C9 single MQ7 C8 H8 single MQ7 C9 C10 double MQ7 C9 H9 single MQ7 C11 C12 single MQ7 C11 H111 single MQ7 C11 H112 single MQ7 C12 C13 double MQ7 C12 H12 single MQ7 C13 C14 single MQ7 C13 C15 single MQ7 C14 H141 single MQ7 C14 H142 single MQ7 C14 H143 single MQ7 C15 C16 single MQ7 C15 H151 single MQ7 C15 H152 single MQ7 C16 C17 single MQ7 C16 H161 single MQ7 C16 H162 single MQ7 C17 C18 double MQ7 C17 H17 single MQ7 C18 C19 single MQ7 C18 C20 single MQ7 C19 H191 single MQ7 C19 H192 single MQ7 C19 H193 single MQ7 C20 C21 single MQ7 C20 H201 single MQ7 C20 H202 single MQ7 C21 C22 single MQ7 C21 H211 single MQ7 C21 H212 single MQ7 C22 C23 double MQ7 C22 H22 single MQ7 C23 C24 single MQ7 C23 C25 single MQ7 C24 H241 single MQ7 C24 H242 single MQ7 C24 H243 single MQ7 C25 C26 single MQ7 C25 H251 single MQ7 C25 H252 single MQ7 C26 C27 single MQ7 C26 H261 single MQ7 C26 H262 single MQ7 C27 C28 double MQ7 C27 H27 single MQ7 C28 C29 single MQ7 C28 C30 single MQ7 C29 H291 single MQ7 C29 H292 single MQ7 C29 H293 single MQ7 C30 C31 single MQ7 C30 H301 single MQ7 C30 H302 single MQ7 C31 C32 single MQ7 C31 H311 single MQ7 C31 H312 single MQ7 C32 C33 double MQ7 C32 H32 single MQ7 C33 C34 single MQ7 C33 C35 single MQ7 C34 H341 single MQ7 C34 H342 single MQ7 C34 H343 single MQ7 C35 C36 single MQ7 C35 H351 single MQ7 C35 H352 single MQ7 C36 C37 single MQ7 C36 H361 single MQ7 C36 H362 single MQ7 C37 C38 double MQ7 C37 H37 single MQ7 C38 C39 single MQ7 C38 C40 single MQ7 C39 H391 single MQ7 C39 H392 single MQ7 C39 H393 single MQ7 C40 C41 single MQ7 C40 H401 single MQ7 C40 H402 single MQ7 C41 C42 single MQ7 C41 H411 single MQ7 C41 H412 single MQ7 C42 C43 double MQ7 C42 H42 single MQ7 C43 C44 single MQ7 C43 C45 single MQ7 C44 H441 single MQ7 C44 H442 single MQ7 C44 H443 single MQ7 C45 H451 single MQ7 C45 H452 single MQ7 C45 H453 single # data_comp_MQI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MQI S S . 0.000 MQI O1 O . 0.000 MQI O2 O . 0.000 MQI C1 C . 0.000 MQI C2 C . 0.000 MQI C3 C . 0.000 MQI C4 C . 0.000 MQI C5 C . 0.000 MQI C6 C . 0.000 MQI C7 C . 0.000 MQI C8 C . 0.000 MQI C9 C . 0.000 MQI C10 C . 0.000 MQI N N . 0.000 MQI H1 H . 0.000 MQI H3 H . 0.000 MQI H5 H . 0.000 MQI H6 H . 0.000 MQI H7 H . 0.000 MQI H101 H . 0.000 MQI H102 H . 0.000 MQI 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 MQI S C8 single MQI S O1 double MQI S O2 double MQI C1 C2 single MQI C1 H1 single MQI C1 N double MQI C2 C3 double MQI C2 C10 single MQI C3 C4 single MQI C3 H3 single MQI C4 C5 double MQI C4 C9 single MQI C5 C6 single MQI C5 H5 single MQI C6 C7 double MQI C6 H6 single MQI C7 C8 single MQI C7 H7 single MQI C8 C9 double MQI C9 N single MQI C10 H101 single MQI C10 H102 single MQI C10 H103 single # data_comp_MR2 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MR2 C1 C . 0.000 MR2 C2 C . 0.000 MR2 C3 C . 0.000 MR2 C4 C . 0.000 MR2 C5 C . 0.000 MR2 C6 C . 0.000 MR2 C7 C . 0.000 MR2 C8 C . 0.000 MR2 C9 C . 0.000 MR2 C10 C . 0.000 MR2 C11 C . 0.000 MR2 C12 C . 0.000 MR2 C13 C . 0.000 MR2 C14 C . 0.000 MR2 C15 C . 0.000 MR2 C16 C . 0.000 MR2 C17 C . 0.000 MR2 C18 C . 0.000 MR2 C19 C . 0.000 MR2 C20 C . 0.000 MR2 C21 C . 0.000 MR2 C22 C . 0.000 MR2 C23 C . 0.000 MR2 C24 C . 0.000 MR2 N1 N . 0.000 MR2 O1 O . 0.000 MR2 O2 O . 0.000 MR2 O3 O . 0.000 MR2 O4 O . 0.000 MR2 O5 O . 0.000 MR2 O6 O . 0.000 MR2 H3 H . 0.000 MR2 H4 H . 0.000 MR2 H5 H . 0.000 MR2 H8 H . 0.000 MR2 H9 H . 0.000 MR2 H14 H . 0.000 MR2 H15 H . 0.000 MR2 H17 H . 0.000 MR2 H18 H . 0.000 MR2 H20 H . 0.000 MR2 H21 H . 0.000 MR2 H23 H . 0.000 MR2 H24 H . 0.000 MR2 HO3 H . 0.000 MR2 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 MR2 C1 C2 single MR2 C1 O1 single MR2 C1 O2 double MR2 C2 C3 double MR2 C2 C11 single MR2 C3 C4 single MR2 C3 H3 single MR2 C4 C5 double MR2 C4 H4 single MR2 C5 C6 single MR2 C5 H5 single MR2 C6 C7 double MR2 C6 C11 single MR2 C7 C8 single MR2 C7 N1 single MR2 C8 C9 double MR2 C8 H8 single MR2 C9 C10 single MR2 C9 H9 single MR2 C10 C11 double MR2 C10 C12 single MR2 C12 C13 single MR2 C12 C19 single MR2 C12 O1 single MR2 C13 C14 double MR2 C13 C18 single MR2 C14 C15 single MR2 C14 H14 single MR2 C15 C16 double MR2 C15 H15 single MR2 C16 C17 single MR2 C16 O3 single MR2 C17 C18 double MR2 C17 H17 single MR2 C18 H18 single MR2 C19 C20 double MR2 C19 C24 single MR2 C20 C21 single MR2 C20 H20 single MR2 C21 C22 double MR2 C21 H21 single MR2 C22 C23 single MR2 C22 O4 single MR2 C23 C24 double MR2 C23 H23 single MR2 C24 H24 single MR2 N1 O5 double MR2 N1 O6 double MR2 O3 HO3 single MR2 O4 HO4 single # data_comp_MRC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MRC C1 C . 0.000 MRC C2 C . 0.000 MRC C3 C . 0.000 MRC C4 C . 0.000 MRC C5 C . 0.000 MRC C6 C . 0.000 MRC C7 C . 0.000 MRC C8 C . 0.000 MRC C9 C . 0.000 MRC C10 C . 0.000 MRC C11 C . 0.000 MRC C12 C . 0.000 MRC C13 C . 0.000 MRC C14 C . 0.000 MRC C15 C . 0.000 MRC C16 C . 0.000 MRC C1* C . 0.000 MRC O1P O . 0.000 MRC O1Q O . 0.000 MRC C2* C . 0.000 MRC C3* C . 0.000 MRC C4* C . 0.000 MRC C5* C . 0.000 MRC C6* C . 0.000 MRC C7* C . 0.000 MRC C8* C . 0.000 MRC C9* C . 0.000 MRC O1A O . 0.000 MRC O1B O . 0.000 MRC O5 O . 0.000 MRC O7 O . 0.000 MRC O6 O . 0.000 MRC O10 O . 0.000 MRC C17 C . 0.000 MRC O13 O . 0.000 MRC H2 H . 0.000 MRC H41 H . 0.000 MRC H42 H . 0.000 MRC H5 H . 0.000 MRC H6 H . 0.000 MRC H7 H . 0.000 MRC H8 H . 0.000 MRC H91 H . 0.000 MRC H92 H . 0.000 MRC H10 H . 0.000 MRC H11 H . 0.000 MRC H12 H . 0.000 MRC H13 H . 0.000 MRC H141 H . 0.000 MRC H142 H . 0.000 MRC H143 H . 0.000 MRC H151 H . 0.000 MRC H152 H . 0.000 MRC H153 H . 0.000 MRC H161 H . 0.000 MRC H162 H . 0.000 MRC HOP1 H . 0.000 MRC H2*1 H . 0.000 MRC H2*2 H . 0.000 MRC H3*1 H . 0.000 MRC H3*2 H . 0.000 MRC H4*1 H . 0.000 MRC H4*2 H . 0.000 MRC H5*1 H . 0.000 MRC H5*2 H . 0.000 MRC H6*1 H . 0.000 MRC H6*2 H . 0.000 MRC H7*1 H . 0.000 MRC H7*2 H . 0.000 MRC H8*1 H . 0.000 MRC H8*2 H . 0.000 MRC H9*1 H . 0.000 MRC H9*2 H . 0.000 MRC HO7 H . 0.000 MRC HO6 H . 0.000 MRC H171 H . 0.000 MRC H172 H . 0.000 MRC H173 H . 0.000 MRC 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 MRC C1 C2 single MRC C1 O1A single MRC C1 O1B double MRC C2 C3 double MRC C2 H2 single MRC C3 C4 single MRC C3 C15 single MRC C4 C5 single MRC C4 H41 single MRC C4 H42 single MRC C5 C6 single MRC C5 O5 single MRC C5 H5 single MRC C6 C7 single MRC C6 O6 single MRC C6 H6 single MRC C7 C8 single MRC C7 O7 single MRC C7 H7 single MRC C8 C9 single MRC C8 C16 single MRC C8 H8 single MRC C9 C10 single MRC C9 H91 single MRC C9 H92 single MRC C10 C11 single MRC C10 O10 single MRC C10 H10 single MRC C11 C12 single MRC C11 O10 single MRC C11 H11 single MRC C12 C13 single MRC C12 C17 single MRC C12 H12 single MRC C13 C14 single MRC C13 O13 single MRC C13 H13 single MRC C14 H141 single MRC C14 H142 single MRC C14 H143 single MRC C15 H151 single MRC C15 H152 single MRC C15 H153 single MRC C16 O5 single MRC C16 H161 single MRC C16 H162 single MRC C1* O1P single MRC C1* O1Q double MRC C1* C2* single MRC O1P HOP1 single MRC C2* C3* single MRC C2* H2*1 single MRC C2* H2*2 single MRC C3* C4* single MRC C3* H3*1 single MRC C3* H3*2 single MRC C4* C5* single MRC C4* H4*1 single MRC C4* H4*2 single MRC C5* C6* single MRC C5* H5*1 single MRC C5* H5*2 single MRC C6* C7* single MRC C6* H6*1 single MRC C6* H6*2 single MRC C7* C8* single MRC C7* H7*1 single MRC C7* H7*2 single MRC C8* C9* single MRC C8* H8*1 single MRC C8* H8*2 single MRC C9* O1A single MRC C9* H9*1 single MRC C9* H9*2 single MRC O7 HO7 single MRC O6 HO6 single MRC C17 H171 single MRC C17 H172 single MRC C17 H173 single MRC O13 HO13 single # data_comp_MRP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MRP C1 C . 0.000 MRP C2 C . 0.000 MRP C3 C . 0.000 MRP C4 C . 0.000 MRP C5 C . 0.000 MRP C6 C . 0.000 MRP C7 C . 0.000 MRP O1 O . 0.000 MRP O2 O . 0.000 MRP O3 O . 0.000 MRP O4 O . 0.000 MRP O5 O . 0.000 MRP H1 H . 0.000 MRP H2 H . 0.000 MRP H3 H . 0.000 MRP H4 H . 0.000 MRP H5 H . 0.000 MRP H61 H . 0.000 MRP H62 H . 0.000 MRP H63 H . 0.000 MRP H71 H . 0.000 MRP H72 H . 0.000 MRP H73 H . 0.000 MRP HO1 H . 0.000 MRP HO2 H . 0.000 MRP 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 MRP C1 C2 single MRP C1 O1 single MRP C1 O5 single MRP C1 H1 single MRP C2 C3 single MRP C2 O2 single MRP C2 H2 single MRP C3 C4 single MRP C3 O3 single MRP C3 H3 single MRP C4 C5 single MRP C4 O4 single MRP C4 H4 single MRP C5 C6 single MRP C5 O5 single MRP C5 H5 single MRP C6 H61 single MRP C6 H62 single MRP C6 H63 single MRP C7 O3 single MRP C7 H71 single MRP C7 H72 single MRP C7 H73 single MRP O1 HO1 single MRP O2 HO2 single MRP O4 HO4 single # data_comp_MS2 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MS2 C C . 0.000 MS2 BR1 BR . 0.000 MS2 C1 C . 0.000 MS2 C2A C . 0.000 MS2 C3A C . 0.000 MS2 C4 C . 0.000 MS2 C3B C . 0.000 MS2 C2B C . 0.000 MS2 C5 C . 0.000 MS2 C6 C . 0.000 MS2 N1 N . 0.000 MS2 C7 C . 0.000 MS2 O1 O . 0.000 MS2 C8 C . 0.000 MS2 C9A C . 0.000 MS2 CL15 CL . 0.000 MS2 CL16 CL . 0.000 MS2 C17 C . 0.000 MS2 O9B O . 0.000 MS2 S9B S . 0.000 MS2 C12 C . 0.000 MS2 H99 H . 0.000 MS2 H1 H . 0.000 MS2 H2 H . 0.000 MS2 H3 H . 0.000 MS2 H17 H . 0.000 MS2 H121 H . 0.000 MS2 H122 H . 0.000 MS2 H123 H . 0.000 MS2 H5 H . 0.000 MS2 H61 H . 0.000 MS2 H62 H . 0.000 MS2 H63 H . 0.000 MS2 H3B H . 0.000 MS2 H2B H . 0.000 MS2 H2A H . 0.000 MS2 H3A H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type MS2 C C17 single MS2 C H1 single MS2 C H2 single MS2 C H3 single MS2 BR1 C1 single MS2 C1 C2A double MS2 C1 C2B single MS2 C2A C3A single MS2 C2A H2A single MS2 C3A C4 double MS2 C3A H3A single MS2 C4 C3B single MS2 C4 C5 single MS2 C3B C2B double MS2 C3B H3B single MS2 C2B H2B single MS2 C5 C6 single MS2 C5 N1 single MS2 C5 H5 single MS2 C6 H61 single MS2 C6 H62 single MS2 C6 H63 single MS2 N1 C7 single MS2 N1 H99 single MS2 C7 O1 double MS2 C7 C8 single MS2 C8 C9A single MS2 C8 C17 single MS2 C8 S9B single MS2 C9A CL15 single MS2 C9A CL16 single MS2 C9A C17 single MS2 C17 H17 single MS2 O9B S9B double MS2 S9B C12 single MS2 C12 H121 single MS2 C12 H122 single MS2 C12 H123 single # data_comp_MSA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MSA N N . 0.000 MSA CA C . 0.000 MSA C C . 0.000 MSA O O . 0.000 MSA OXT O . 0.000 MSA CN C . 0.000 MSA SB S . 0.000 MSA CG C . 0.000 MSA HN H . 0.000 MSA HA H . 0.000 MSA HXT H . 0.000 MSA HN1 H . 0.000 MSA HN2 H . 0.000 MSA HN3 H . 0.000 MSA HG1 H . 0.000 MSA HG2 H . 0.000 MSA HG3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type MSA N CA single MSA N CN single MSA N HN single MSA CA C single MSA CA SB single MSA CA HA single MSA C O double MSA C OXT single MSA OXT HXT single MSA CN HN1 single MSA CN HN2 single MSA CN HN3 single MSA SB CG single MSA CG HG1 single MSA CG HG2 single MSA CG HG3 single # data_comp_MSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MSB S S . 0.000 MSB OB1 O . 0.000 MSB OB2 O . 0.000 MSB CG C . 0.000 MSB CD1 C . 0.000 MSB CD2 C . 0.000 MSB CE1 C . 0.000 MSB CE2 C . 0.000 MSB CZ C . 0.000 MSB OH O . 0.000 MSB CH C . 0.000 MSB HH1 H . 0.000 MSB HH2 H . 0.000 MSB HH3 H . 0.000 MSB HD1 H . 0.000 MSB HD2 H . 0.000 MSB HE1 H . 0.000 MSB 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 MSB S OB1 double MSB S OB2 double MSB S CG single MSB CG CD1 double MSB CG CD2 single MSB CD1 CE1 single MSB CD1 HD1 single MSB CD2 CE2 double MSB CD2 HD2 single MSB CE1 CZ double MSB CE1 HE1 single MSB CE2 CZ single MSB CE2 HE2 single MSB CZ OH single MSB OH CH single MSB CH HH1 single MSB CH HH2 single MSB CH HH3 single # data_comp_MSH # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MSH S1 S . 0.000 MSH O2 O . 0.000 MSH O3 O . 0.000 MSH C4 C . 0.000 MSH C5 C . 0.000 MSH C6 C . 0.000 MSH C7 C . 0.000 MSH C8 C . 0.000 MSH C9 C . 0.000 MSH C10 C . 0.000 MSH HC41 H . 0.000 MSH HC42 H . 0.000 MSH HC43 H . 0.000 MSH HC51 H . 0.000 MSH HC52 H . 0.000 MSH HC53 H . 0.000 MSH HC61 H . 0.000 MSH HC62 H . 0.000 MSH HC71 H . 0.000 MSH HC81 H . 0.000 MSH HC82 H . 0.000 MSH HC91 H . 0.000 MSH HC92 H . 0.000 MSH H101 H . 0.000 MSH H102 H . 0.000 MSH 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 MSH S1 O2 double MSH S1 O3 double MSH S1 C4 single MSH S1 C7 single MSH C4 HC41 single MSH C4 HC42 single MSH C4 HC43 single MSH C5 C6 single MSH C5 HC51 single MSH C5 HC52 single MSH C5 HC53 single MSH C6 C7 single MSH C6 HC61 single MSH C6 HC62 single MSH C7 C8 single MSH C7 HC71 single MSH C8 C9 single MSH C8 HC81 single MSH C8 HC82 single MSH C9 C10 single MSH C9 HC91 single MSH C9 HC92 single MSH C10 H101 single MSH C10 H102 single MSH C10 H103 single # data_comp_MSU # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MSU C1 C . 0.000 MSU O1 O . 0.000 MSU C2 C . 0.000 MSU C3 C . 0.000 MSU C4 C . 0.000 MSU OT1 O . 0.000 MSU OT2 O . 0.000 MSU CT C . 0.000 MSU OXT O . 0.000 MSU H21 H . 0.000 MSU H22 H . 0.000 MSU H31 H . 0.000 MSU H32 H . 0.000 MSU HT1 H . 0.000 MSU HT2 H . 0.000 MSU HT3 H . 0.000 MSU 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 MSU C1 O1 double MSU C1 C2 single MSU C1 OXT single MSU C2 C3 single MSU C2 H21 single MSU C2 H22 single MSU C3 C4 single MSU C3 H31 single MSU C3 H32 single MSU C4 OT1 double MSU C4 OT2 single MSU OT2 CT single MSU CT HT1 single MSU CT HT2 single MSU CT HT3 single MSU OXT HXT single # data_comp_MTA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MTA CS C . 0.000 MTA S5* S . 0.000 MTA C5* C . 0.000 MTA C4* C . 0.000 MTA O4* O . 0.000 MTA C2* C . 0.000 MTA O2* O . 0.000 MTA C3* C . 0.000 MTA O3* O . 0.000 MTA C1* C . 0.000 MTA N9 N . 0.000 MTA C8 C . 0.000 MTA N7 N . 0.000 MTA C5 C . 0.000 MTA C6 C . 0.000 MTA N6 N . 0.000 MTA N1 N . 0.000 MTA C2 C . 0.000 MTA N3 N . 0.000 MTA C4 C . 0.000 MTA H8 H . 0.000 MTA H61 H . 0.000 MTA H62 H . 0.000 MTA H2 H . 0.000 MTA H1* H . 0.000 MTA H2* H . 0.000 MTA H3* H . 0.000 MTA HO2* H . 0.000 MTA H3T H . 0.000 MTA H4* H . 0.000 MTA H5*1 H . 0.000 MTA H5*2 H . 0.000 MTA HCS1 H . 0.000 MTA HCS2 H . 0.000 MTA HCS3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type MTA CS S5* single MTA CS HCS1 single MTA CS HCS2 single MTA CS HCS3 single MTA S5* C5* single MTA C5* C4* single MTA C5* H5*1 single MTA C5* H5*2 single MTA C4* O4* single MTA C4* C3* single MTA C4* H4* single MTA O4* C1* single MTA C2* O2* single MTA C2* C3* single MTA C2* C1* single MTA C2* H2* single MTA O2* HO2* single MTA C3* O3* single MTA C3* H3* single MTA O3* H3T single MTA C1* N9 single MTA C1* H1* single MTA N9 C8 single MTA N9 C4 single MTA C8 N7 double MTA C8 H8 single MTA N7 C5 single MTA C5 C6 single MTA C5 C4 double MTA C6 N6 single MTA C6 N1 double MTA N6 H61 single MTA N6 H62 single MTA N1 C2 single MTA C2 N3 double MTA C2 H2 single MTA N3 C4 single # data_comp_MTB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MTB C1 C . 0.000 MTB C2 C . 0.000 MTB C3 C . 0.000 MTB C4 C . 0.000 MTB C5 C . 0.000 MTB C6 C . 0.000 MTB 'C1'' C . 0.000 MTB 'C2'' C . 0.000 MTB 'C3'' C . 0.000 MTB 'C4'' C . 0.000 MTB 'C5'' C . 0.000 MTB 'C6'' C . 0.000 MTB C C . 0.000 MTB CT3 C . 0.000 MTB CH31 C . 0.000 MTB CH32 C . 0.000 MTB CH33 C . 0.000 MTB N1 N . 0.000 MTB 'N1'' N . 0.000 MTB O O . 0.000 MTB OXT O . 0.000 MTB 'O4'' O . 0.000 MTB H3 H . 0.000 MTB H4 H . 0.000 MTB H5 H . 0.000 MTB H6 H . 0.000 MTB 'H2'' H . 0.000 MTB 'H5'' H . 0.000 MTB 'H6'' H . 0.000 MTB H11 H . 0.000 MTB H12 H . 0.000 MTB H13 H . 0.000 MTB H21 H . 0.000 MTB H22 H . 0.000 MTB H23 H . 0.000 MTB H31 H . 0.000 MTB H32 H . 0.000 MTB H33 H . 0.000 MTB HXT H . 0.000 MTB '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 MTB C1 C2 single MTB C1 C6 double MTB C1 N1 single MTB C2 C3 double MTB C2 C single MTB C3 C4 single MTB C3 H3 single MTB C4 C5 double MTB C4 H4 single MTB C5 C6 single MTB C5 H5 single MTB C6 H6 single MTB 'C1'' 'C2'' single MTB 'C1'' 'C6'' double MTB 'C1'' 'N1'' single MTB 'C2'' 'C3'' double MTB 'C2'' 'H2'' single MTB 'C3'' 'C4'' single MTB 'C3'' CT3 single MTB 'C4'' 'C5'' double MTB 'C4'' 'O4'' single MTB 'C5'' 'C6'' single MTB 'C5'' 'H5'' single MTB 'C6'' 'H6'' single MTB C O double MTB C OXT single MTB CT3 CH31 single MTB CT3 CH32 single MTB CT3 CH33 single MTB CH31 H11 single MTB CH31 H12 single MTB CH31 H13 single MTB CH32 H21 single MTB CH32 H22 single MTB CH32 H23 single MTB CH33 H31 single MTB CH33 H32 single MTB CH33 H33 single MTB N1 'N1'' double MTB OXT HXT single MTB 'O4'' 'HO4'' single # data_comp_MTC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MTC C1 C . 0.000 MTC C2 C . 0.000 MTC C3 C . 0.000 MTC C4 C . 0.000 MTC C5 C . 0.000 MTC C6 C . 0.000 MTC C7 C . 0.000 MTC C8 C . 0.000 MTC C9 C . 0.000 MTC C10 C . 0.000 MTC C11 C . 0.000 MTC C12 C . 0.000 MTC C13 C . 0.000 MTC C14 C . 0.000 MTC C15 C . 0.000 MTC C16 C . 0.000 MTC C17 C . 0.000 MTC C18 C . 0.000 MTC O8 O . 0.000 MTC O10 O . 0.000 MTC O71 O . 0.000 MTC O72 O . 0.000 MTC N11 N . 0.000 MTC S1 S . 0.000 MTC S2 S . 0.000 MTC S3 S . 0.000 MTC H11 H . 0.000 MTC H12 H . 0.000 MTC H4 H . 0.000 MTC H5 H . 0.000 MTC H91 H . 0.000 MTC H92 H . 0.000 MTC H14 H . 0.000 MTC H151 H . 0.000 MTC H152 H . 0.000 MTC H161 H . 0.000 MTC H162 H . 0.000 MTC H163 H . 0.000 MTC H181 H . 0.000 MTC H182 H . 0.000 MTC H183 H . 0.000 MTC HN11 H . 0.000 MTC 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 MTC C1 C2 single MTC C1 C12 single MTC C1 H11 single MTC C1 H12 single MTC C2 C3 triple MTC C3 C4 single MTC C4 C5 double MTC C4 H4 single MTC C5 C6 single MTC C5 H5 single MTC C6 C7 triple MTC C7 C8 single MTC C8 C9 single MTC C8 O8 single MTC C8 C13 single MTC C9 C10 single MTC C9 H91 single MTC C9 H92 single MTC C10 C11 single MTC C10 O10 double MTC C11 C12 double MTC C11 N11 single MTC C12 C13 single MTC C13 C14 double MTC C14 C15 single MTC C14 H14 single MTC C15 S1 single MTC C15 H151 single MTC C15 H152 single MTC C16 S3 single MTC C16 H161 single MTC C16 H162 single MTC C16 H163 single MTC C17 N11 single MTC C17 O71 double MTC C17 O72 single MTC C18 O72 single MTC C18 H181 single MTC C18 H182 single MTC C18 H183 single MTC O8 HO8 single MTC N11 HN11 single MTC S1 S2 single MTC S2 S3 single # data_comp_MTE # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MTE N1 N . 0.000 MTE C2 C . 0.000 MTE N2 N . 0.000 MTE N3 N . 0.000 MTE C4 C . 0.000 MTE O4 O . 0.000 MTE N5 N . 0.000 MTE C6 C . 0.000 MTE C7 C . 0.000 MTE N8 N . 0.000 MTE C9 C . 0.000 MTE C10 C . 0.000 MTE 'C1'' C . 0.000 MTE 'S1'' S . 0.000 MTE 'C2'' C . 0.000 MTE 'S2'' S . 0.000 MTE 'C3'' C . 0.000 MTE 'O3'' O . 0.000 MTE 'C4'' C . 0.000 MTE 'O4'' O . 0.000 MTE P P . 0.000 MTE O1P O . 0.000 MTE O2P O . 0.000 MTE O3P O . 0.000 MTE HN21 H . 0.000 MTE HN22 H . 0.000 MTE HN3 H . 0.000 MTE HN5 H . 0.000 MTE H6 H . 0.000 MTE H7 H . 0.000 MTE HN8 H . 0.000 MTE H1S H . 0.000 MTE H2S H . 0.000 MTE 'H3'' H . 0.000 MTE 'H4'1' H . 0.000 MTE 'H4'2' H . 0.000 MTE HOP2 H . 0.000 MTE 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 MTE N1 C2 double MTE N1 C10 single MTE C2 N2 single MTE C2 N3 single MTE N2 HN21 single MTE N2 HN22 single MTE N3 C4 single MTE N3 HN3 single MTE C4 O4 double MTE C4 C9 single MTE N5 C6 single MTE N5 C9 single MTE N5 HN5 single MTE C6 C7 single MTE C6 'C1'' single MTE C6 H6 single MTE C7 N8 single MTE C7 'O3'' single MTE C7 H7 single MTE N8 C10 single MTE N8 HN8 single MTE C9 C10 double MTE 'C1'' 'C2'' double MTE 'C1'' 'S1'' single MTE 'S1'' H1S single MTE 'C2'' 'C3'' single MTE 'C2'' 'S2'' single MTE 'S2'' H2S single MTE 'C3'' 'C4'' single MTE 'C3'' 'O3'' single MTE 'C3'' 'H3'' single MTE 'C4'' 'O4'' single MTE 'C4'' 'H4'1' single MTE 'C4'' 'H4'2' single MTE 'O4'' P single MTE P O1P double MTE P O2P single MTE P O3P single MTE O2P HOP2 single MTE O3P HOP3 single # data_comp_MTF # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MTF C C . 0.000 MTF S S . 0.000 MTF N N . 0.000 MTF CM C . 0.000 MTF H H . 0.000 MTF HN H . 0.000 MTF HM1 H . 0.000 MTF HM2 H . 0.000 MTF 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 MTF C S double MTF C N single MTF C H single MTF N CM single MTF N HN single MTF CM HM1 single MTF CM HM2 single MTF CM HM3 single # data_comp_MTS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MTS S1 S . 0.000 MTS C2 C . 0.000 MTS C3 C . 0.000 MTS C4 C . 0.000 MTS C5 C . 0.000 MTS C6 C . 0.000 MTS C7 C . 0.000 MTS S8 S . 0.000 MTS C9 C . 0.000 MTS S10 S . 0.000 MTS O11 O . 0.000 MTS O12 O . 0.000 MTS N13 N . 0.000 MTS N14 N . 0.000 MTS C15 C . 0.000 MTS O16 O . 0.000 MTS O17 O . 0.000 MTS C18 C . 0.000 MTS H3 H . 0.000 MTS H5 H . 0.000 MTS H61 H . 0.000 MTS H62 H . 0.000 MTS H7 H . 0.000 MTS HN31 H . 0.000 MTS HN32 H . 0.000 MTS HN4 H . 0.000 MTS H151 H . 0.000 MTS H152 H . 0.000 MTS H153 H . 0.000 MTS H181 H . 0.000 MTS H182 H . 0.000 MTS H183 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type MTS S1 C2 single MTS S1 C9 single MTS C2 C3 double MTS C2 S10 single MTS C3 C4 single MTS C3 H3 single MTS C4 C5 single MTS C4 C9 double MTS C5 C6 single MTS C5 N14 single MTS C5 H5 single MTS C6 C7 single MTS C6 H61 single MTS C6 H62 single MTS C7 S8 single MTS C7 C15 single MTS C7 H7 single MTS S8 C9 single MTS S8 O16 double MTS S8 O17 double MTS S10 O11 double MTS S10 O12 double MTS S10 N13 single MTS N13 HN31 single MTS N13 HN32 single MTS N14 C18 single MTS N14 HN4 single MTS C15 H151 single MTS C15 H152 single MTS C15 H153 single MTS C18 H181 single MTS C18 H182 single MTS C18 H183 single # data_comp_MTT # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MTT O14 O . 0.000 MTT C14 C . 0.000 MTT C13 C . 0.000 MTT O13 O . 0.000 MTT C12 C . 0.000 MTT O12 O . 0.000 MTT C11 C . 0.000 MTT C15 C . 0.000 MTT O15 O . 0.000 MTT C16 C . 0.000 MTT O16 O . 0.000 MTT O24 O . 0.000 MTT C24 C . 0.000 MTT C23 C . 0.000 MTT O23 O . 0.000 MTT C22 C . 0.000 MTT O22 O . 0.000 MTT C21 C . 0.000 MTT C25 C . 0.000 MTT O25 O . 0.000 MTT C26 C . 0.000 MTT O26 O . 0.000 MTT O34 O . 0.000 MTT C34 C . 0.000 MTT C33 C . 0.000 MTT O33 O . 0.000 MTT C32 C . 0.000 MTT O32 O . 0.000 MTT C31 C . 0.000 MTT C35 C . 0.000 MTT O35 O . 0.000 MTT C36 C . 0.000 MTT O36 O . 0.000 MTT O44 O . 0.000 MTT C44 C . 0.000 MTT C43 C . 0.000 MTT O43 O . 0.000 MTT C42 C . 0.000 MTT O42 O . 0.000 MTT C41 C . 0.000 MTT O41 O . 0.000 MTT C45 C . 0.000 MTT O45 O . 0.000 MTT C46 C . 0.000 MTT O46 O . 0.000 MTT HO14 H . 0.000 MTT H141 H . 0.000 MTT H151 H . 0.000 MTT H161 H . 0.000 MTT H162 H . 0.000 MTT HO16 H . 0.000 MTT H111 H . 0.000 MTT H121 H . 0.000 MTT HO12 H . 0.000 MTT H131 H . 0.000 MTT HO13 H . 0.000 MTT H241 H . 0.000 MTT H251 H . 0.000 MTT H261 H . 0.000 MTT H262 H . 0.000 MTT HO26 H . 0.000 MTT H211 H . 0.000 MTT H221 H . 0.000 MTT HO22 H . 0.000 MTT H231 H . 0.000 MTT HO23 H . 0.000 MTT H341 H . 0.000 MTT H351 H . 0.000 MTT H361 H . 0.000 MTT H362 H . 0.000 MTT HO36 H . 0.000 MTT H311 H . 0.000 MTT H321 H . 0.000 MTT HO32 H . 0.000 MTT H331 H . 0.000 MTT HO33 H . 0.000 MTT H441 H . 0.000 MTT H451 H . 0.000 MTT H461 H . 0.000 MTT H462 H . 0.000 MTT HO46 H . 0.000 MTT H411 H . 0.000 MTT H421 H . 0.000 MTT HO42 H . 0.000 MTT H431 H . 0.000 MTT HO43 H . 0.000 MTT HO41 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type MTT O14 C14 single MTT O14 HO14 single MTT C14 C13 single MTT C14 C15 single MTT C14 H141 single MTT C13 O13 single MTT C13 C12 single MTT C13 H131 single MTT O13 HO13 single MTT C12 O12 single MTT C12 C11 single MTT C12 H121 single MTT O12 HO12 single MTT C11 O15 single MTT C11 O24 single MTT C11 H111 single MTT C15 O15 single MTT C15 C16 single MTT C15 H151 single MTT C16 O16 single MTT C16 H161 single MTT C16 H162 single MTT O16 HO16 single MTT O24 C24 single MTT C24 C23 single MTT C24 C25 single MTT C24 H241 single MTT C23 O23 single MTT C23 C22 single MTT C23 H231 single MTT O23 HO23 single MTT C22 O22 single MTT C22 C21 single MTT C22 H221 single MTT O22 HO22 single MTT C21 O25 single MTT C21 O34 single MTT C21 H211 single MTT C25 O25 single MTT C25 C26 single MTT C25 H251 single MTT C26 O26 single MTT C26 H261 single MTT C26 H262 single MTT O26 HO26 single MTT O34 C34 single MTT C34 C33 single MTT C34 C35 single MTT C34 H341 single MTT C33 O33 single MTT C33 C32 single MTT C33 H331 single MTT O33 HO33 single MTT C32 O32 single MTT C32 C31 single MTT C32 H321 single MTT O32 HO32 single MTT C31 O35 single MTT C31 O44 single MTT C31 H311 single MTT C35 O35 single MTT C35 C36 single MTT C35 H351 single MTT C36 O36 single MTT C36 H361 single MTT C36 H362 single MTT O36 HO36 single MTT O44 C44 single MTT C44 C43 single MTT C44 C45 single MTT C44 H441 single MTT C43 O43 single MTT C43 C42 single MTT C43 H431 single MTT O43 HO43 single MTT C42 O42 single MTT C42 C41 single MTT C42 H421 single MTT O42 HO42 single MTT C41 O41 single MTT C41 O45 single MTT C41 H411 single MTT O41 HO41 single MTT C45 O45 single MTT C45 C46 single MTT C45 H451 single MTT C46 O46 single MTT C46 H461 single MTT C46 H462 single MTT O46 HO46 single # data_comp_MTY # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MTY N N . 0.000 MTY CA C . 0.000 MTY CB C . 0.000 MTY CG C . 0.000 MTY CD1 C . 0.000 MTY CE1 C . 0.000 MTY CD2 C . 0.000 MTY CE2 C . 0.000 MTY CZ C . 0.000 MTY OH O . 0.000 MTY C C . 0.000 MTY O O . 0.000 MTY OXT O . 0.000 MTY HN1 H . 0.000 MTY HN2 H . 0.000 MTY HA H . 0.000 MTY HB1 H . 0.000 MTY HB2 H . 0.000 MTY HD1 H . 0.000 MTY HE1 H . 0.000 MTY HD2 H . 0.000 MTY HZ H . 0.000 MTY HOH H . 0.000 MTY 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 MTY N CA single MTY N HN1 single MTY N HN2 single MTY CA CB single MTY CA C single MTY CA HA single MTY CB CG single MTY CB HB1 single MTY CB HB2 single MTY CG CD1 double MTY CG CD2 single MTY CD1 CE1 single MTY CD1 HD1 single MTY CE1 CZ double MTY CE1 HE1 single MTY CD2 CE2 double MTY CD2 HD2 single MTY CE2 CZ single MTY CE2 OH single MTY CZ HZ single MTY OH HOH single MTY C O double MTY C OXT single MTY OXT HXT single # data_comp_MUG # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MUG O1 O . 0.000 MUG C2 C . 0.000 MUG O2 O . 0.000 MUG C3 C . 0.000 MUG C4 C . 0.000 MUG CM4 C . 0.000 MUG C4A C . 0.000 MUG C5 C . 0.000 MUG C6 C . 0.000 MUG C7 C . 0.000 MUG C8 C . 0.000 MUG C8A C . 0.000 MUG 'C1'' C . 0.000 MUG 'O1'' O . 0.000 MUG 'C2'' C . 0.000 MUG 'O2'' O . 0.000 MUG 'C3'' C . 0.000 MUG 'O3'' O . 0.000 MUG 'C4'' C . 0.000 MUG 'O4'' O . 0.000 MUG 'C5'' C . 0.000 MUG 'O5'' O . 0.000 MUG 'C6'' C . 0.000 MUG 'O6'' O . 0.000 MUG H3 H . 0.000 MUG HM41 H . 0.000 MUG HM42 H . 0.000 MUG HM43 H . 0.000 MUG H5 H . 0.000 MUG H6 H . 0.000 MUG H8 H . 0.000 MUG 'H1'' H . 0.000 MUG 'H2'' H . 0.000 MUG 'HO2'' H . 0.000 MUG 'H3'' H . 0.000 MUG 'HO3'' H . 0.000 MUG 'H4'' H . 0.000 MUG 'HO4'' H . 0.000 MUG 'H5'' H . 0.000 MUG 'H6'1' H . 0.000 MUG 'H6'2' H . 0.000 MUG '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 MUG O1 C2 single MUG O1 C8A single MUG C2 C3 single MUG C2 O2 double MUG C3 C4 double MUG C3 H3 single MUG C4 C4A single MUG C4 CM4 single MUG CM4 HM41 single MUG CM4 HM42 single MUG CM4 HM43 single MUG C4A C5 double MUG C4A C8A single MUG C5 C6 single MUG C5 H5 single MUG C6 C7 double MUG C6 H6 single MUG C7 C8 single MUG C7 'O1'' single MUG C8 C8A double MUG C8 H8 single MUG 'C1'' 'C2'' single MUG 'C1'' 'O1'' single MUG 'C1'' 'O5'' single MUG 'C1'' 'H1'' single MUG 'C2'' 'C3'' single MUG 'C2'' 'O2'' single MUG 'C2'' 'H2'' single MUG 'O2'' 'HO2'' single MUG 'C3'' 'C4'' single MUG 'C3'' 'O3'' single MUG 'C3'' 'H3'' single MUG 'O3'' 'HO3'' single MUG 'C4'' 'C5'' single MUG 'C4'' 'O4'' single MUG 'C4'' 'H4'' single MUG 'O4'' 'HO4'' single MUG 'C5'' 'C6'' single MUG 'C5'' 'O5'' single MUG 'C5'' 'H5'' single MUG 'C6'' 'O6'' single MUG 'C6'' 'H6'1' single MUG 'C6'' 'H6'2' single MUG 'O6'' 'HO6'' single # data_comp_MUP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MUP C1 C . 0.000 MUP C2 C . 0.000 MUP C3 C . 0.000 MUP C4 C . 0.000 MUP C5 C . 0.000 MUP C6 C . 0.000 MUP C7 C . 0.000 MUP C8 C . 0.000 MUP C9 C . 0.000 MUP C10 C . 0.000 MUP C11 C . 0.000 MUP CM C . 0.000 MUP O1P O . 0.000 MUP O2P O . 0.000 MUP O3P O . 0.000 MUP P P . 0.000 MUP H11 H . 0.000 MUP H12 H . 0.000 MUP H21 H . 0.000 MUP H22 H . 0.000 MUP H31 H . 0.000 MUP H32 H . 0.000 MUP H41 H . 0.000 MUP H42 H . 0.000 MUP H51 H . 0.000 MUP H52 H . 0.000 MUP H61 H . 0.000 MUP H62 H . 0.000 MUP H71 H . 0.000 MUP H72 H . 0.000 MUP H81 H . 0.000 MUP H82 H . 0.000 MUP H91 H . 0.000 MUP H92 H . 0.000 MUP H101 H . 0.000 MUP H102 H . 0.000 MUP H111 H . 0.000 MUP H112 H . 0.000 MUP H113 H . 0.000 MUP HM1 H . 0.000 MUP HM2 H . 0.000 MUP HM3 H . 0.000 MUP 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 MUP C1 C2 single MUP C1 P single MUP C1 H11 single MUP C1 H12 single MUP C2 C3 single MUP C2 H21 single MUP C2 H22 single MUP C3 C4 single MUP C3 H31 single MUP C3 H32 single MUP C4 C5 single MUP C4 H41 single MUP C4 H42 single MUP C5 C6 single MUP C5 H51 single MUP C5 H52 single MUP C6 C7 single MUP C6 H61 single MUP C6 H62 single MUP C7 C8 single MUP C7 H71 single MUP C7 H72 single MUP C8 C9 single MUP C8 H81 single MUP C8 H82 single MUP C9 C10 single MUP C9 H91 single MUP C9 H92 single MUP C10 C11 single MUP C10 H101 single MUP C10 H102 single MUP C11 H111 single MUP C11 H112 single MUP C11 H113 single MUP CM O2P single MUP CM HM1 single MUP CM HM2 single MUP CM HM3 single MUP O1P P double MUP O2P P single MUP O3P P single MUP O3P HOP3 single # data_comp_MUR # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MUR C1 C . 0.000 MUR O1 O . 0.000 MUR C2 C . 0.000 MUR N2 N . 0.000 MUR C3 C . 0.000 MUR O3 O . 0.000 MUR C4 C . 0.000 MUR O4 O . 0.000 MUR C5 C . 0.000 MUR O5 O . 0.000 MUR C6 C . 0.000 MUR O6 O . 0.000 MUR C7 C . 0.000 MUR C8 C . 0.000 MUR O8 O . 0.000 MUR O9 O . 0.000 MUR C9 C . 0.000 MUR H1 H . 0.000 MUR HO1 H . 0.000 MUR H2 H . 0.000 MUR HN21 H . 0.000 MUR HN22 H . 0.000 MUR H3 H . 0.000 MUR H4 H . 0.000 MUR HO4 H . 0.000 MUR H5 H . 0.000 MUR H61 H . 0.000 MUR H62 H . 0.000 MUR HO6 H . 0.000 MUR H7 H . 0.000 MUR HO9 H . 0.000 MUR H91 H . 0.000 MUR H92 H . 0.000 MUR 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 MUR C1 C2 single MUR C1 O1 single MUR C1 O5 single MUR C1 H1 single MUR O1 HO1 single MUR C2 C3 single MUR C2 N2 single MUR C2 H2 single MUR N2 HN21 single MUR N2 HN22 single MUR C3 C4 single MUR C3 O3 single MUR C3 H3 single MUR O3 C7 single MUR C4 C5 single MUR C4 O4 single MUR C4 H4 single MUR O4 HO4 single MUR C5 C6 single MUR C5 O5 single MUR C5 H5 single MUR C6 O6 single MUR C6 H61 single MUR C6 H62 single MUR O6 HO6 single MUR C7 C8 single MUR C7 C9 single MUR C7 H7 single MUR C8 O8 double MUR C8 O9 single MUR O9 HO9 single MUR C9 H91 single MUR C9 H92 single MUR C9 H93 single # data_comp_MW2 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MW2 MN MN . 2.000 MW2 O1 O . 0.000 MW2 O2 O . 0.000 MW2 HO11 H . 0.000 MW2 HO12 H . 0.000 MW2 HO21 H . 0.000 MW2 HO22 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type MW2 MN O1 single MW2 MN O2 single MW2 O1 HO11 single MW2 O1 HO12 single MW2 O2 HO21 single MW2 O2 HO22 single # data_comp_MXA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MXA N1 N . 0.000 MXA C2 C . 0.000 MXA N2 N . 0.000 MXA N3 N . 0.000 MXA C4 C . 0.000 MXA N4 N . 0.000 MXA C4A C . 0.000 MXA C5 C . 0.000 MXA C5M C . 0.000 MXA C6 C . 0.000 MXA C7 C . 0.000 MXA N8 N . 0.000 MXA C8A C . 0.000 MXA C9 C . 0.000 MXA 'C1'' C . 0.000 MXA 'C2'' C . 0.000 MXA 'O2'' O . 0.000 MXA C21 C . 0.000 MXA 'C3'' C . 0.000 MXA 'C4'' C . 0.000 MXA 'C5'' C . 0.000 MXA 'O5'' O . 0.000 MXA C51 C . 0.000 MXA 'C6'' C . 0.000 MXA HN21 H . 0.000 MXA HN22 H . 0.000 MXA HN41 H . 0.000 MXA HN42 H . 0.000 MXA H5M1 H . 0.000 MXA H5M2 H . 0.000 MXA H5M3 H . 0.000 MXA H7 H . 0.000 MXA H91 H . 0.000 MXA H92 H . 0.000 MXA H211 H . 0.000 MXA H212 H . 0.000 MXA H213 H . 0.000 MXA 'H3'' H . 0.000 MXA 'H4'' H . 0.000 MXA H511 H . 0.000 MXA H512 H . 0.000 MXA H513 H . 0.000 MXA '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 MXA N1 C2 double MXA N1 C8A single MXA C2 N3 single MXA C2 N2 single MXA N2 HN21 single MXA N2 HN22 single MXA N3 C4 double MXA C4 C4A single MXA C4 N4 single MXA N4 HN41 single MXA N4 HN42 single MXA C4A C5 single MXA C4A C8A double MXA C5 C6 double MXA C5 C5M single MXA C5M H5M1 single MXA C5M H5M2 single MXA C5M H5M3 single MXA C6 C7 single MXA C6 C9 single MXA C7 N8 double MXA C7 H7 single MXA N8 C8A single MXA C9 'C1'' single MXA C9 H91 single MXA C9 H92 single MXA 'C1'' 'C2'' double MXA 'C1'' 'C6'' single MXA 'C2'' 'C3'' single MXA 'C2'' 'O2'' single MXA 'O2'' C21 single MXA C21 H211 single MXA C21 H212 single MXA C21 H213 single MXA 'C3'' 'C4'' double MXA 'C3'' 'H3'' single MXA 'C4'' 'C5'' single MXA 'C4'' 'H4'' single MXA 'C5'' 'C6'' double MXA 'C5'' 'O5'' single MXA 'O5'' C51 single MXA C51 H511 single MXA C51 H512 single MXA C51 H513 single MXA 'C6'' 'H6'' single # data_comp_MXY # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MXY C1 C . 0.000 MXY C2 C . 0.000 MXY C3 C . 0.000 MXY C4 C . 0.000 MXY C5 C . 0.000 MXY O2 O . 0.000 MXY O3 O . 0.000 MXY O4 O . 0.000 MXY O5 O . 0.000 MXY CM C . 0.000 MXY C6 C . 0.000 MXY OGL O . 0.000 MXY HO4 H . 0.000 MXY H4 H . 0.000 MXY H5 H . 0.000 MXY H61 H . 0.000 MXY H62 H . 0.000 MXY H63 H . 0.000 MXY HO3 H . 0.000 MXY H3 H . 0.000 MXY H2 H . 0.000 MXY HCM1 H . 0.000 MXY HCM2 H . 0.000 MXY HCM3 H . 0.000 MXY HOG H . 0.000 MXY H1 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type MXY C1 C2 single MXY C1 O5 single MXY C1 OGL single MXY C1 H1 single MXY C2 C3 single MXY C2 O2 single MXY C2 H2 single MXY C3 C4 single MXY C3 O3 single MXY C3 H3 single MXY C4 C5 single MXY C4 O4 single MXY C4 H4 single MXY C5 O5 single MXY C5 C6 single MXY C5 H5 single MXY O2 CM single MXY O3 HO3 single MXY O4 HO4 single MXY CM HCM1 single MXY CM HCM2 single MXY CM HCM3 single MXY C6 H61 single MXY C6 H62 single MXY C6 H63 single MXY OGL HOG single # data_comp_MYG # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MYG C1 C . 0.000 MYG C2 C . 0.000 MYG C3 C . 0.000 MYG C4 C . 0.000 MYG C5 C . 0.000 MYG C6 C . 0.000 MYG C7 C . 0.000 MYG C8 C . 0.000 MYG C9 C . 0.000 MYG C10 C . 0.000 MYG C11 C . 0.000 MYG C12 C . 0.000 MYG N8 N . 0.000 MYG O1 O . 0.000 MYG O2 O . 0.000 MYG O3 O . 0.000 MYG O4 O . 0.000 MYG O5 O . 0.000 MYG O6 O . 0.000 MYG O9 O . 0.000 MYG O10 O . 0.000 MYG O11 O . 0.000 MYG O12 O . 0.000 MYG H1 H . 0.000 MYG H2 H . 0.000 MYG H3 H . 0.000 MYG H4 H . 0.000 MYG H5 H . 0.000 MYG H6 H . 0.000 MYG H7 H . 0.000 MYG H8 H . 0.000 MYG H9 H . 0.000 MYG H10 H . 0.000 MYG H11 H . 0.000 MYG H121 H . 0.000 MYG H122 H . 0.000 MYG HN81 H . 0.000 MYG HN82 H . 0.000 MYG HO1 H . 0.000 MYG HO2 H . 0.000 MYG HO3 H . 0.000 MYG HO4 H . 0.000 MYG HO5 H . 0.000 MYG HO9 H . 0.000 MYG HO10 H . 0.000 MYG 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 MYG C1 C2 single MYG C1 C6 single MYG C1 O1 single MYG C1 H1 single MYG C2 C3 single MYG C2 O2 single MYG C2 H2 single MYG C3 C4 single MYG C3 O3 single MYG C3 H3 single MYG C4 C5 single MYG C4 O4 single MYG C4 H4 single MYG C5 C6 single MYG C5 O5 single MYG C5 H5 single MYG C6 O6 single MYG C6 H6 single MYG C7 C8 single MYG C7 O6 single MYG C7 O11 single MYG C7 H7 single MYG C8 C9 single MYG C8 N8 single MYG C8 H8 single MYG C9 C10 single MYG C9 O9 single MYG C9 H9 single MYG C10 C11 single MYG C10 O10 single MYG C10 H10 single MYG C11 C12 single MYG C11 O11 single MYG C11 H11 single MYG C12 O12 single MYG C12 H121 single MYG C12 H122 single MYG N8 HN81 single MYG N8 HN82 single MYG O1 HO1 single MYG O2 HO2 single MYG O3 HO3 single MYG O4 HO4 single MYG O5 HO5 single MYG O9 HO9 single MYG O10 HO10 single MYG O12 HO12 single # data_comp_MYT # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MYT N1 N . 0.000 MYT C2 C . 0.000 MYT C3 C . 0.000 MYT C4 C . 0.000 MYT C5 C . 0.000 MYT C6 C . 0.000 MYT C7 C . 0.000 MYT O8 O . 0.000 MYT C9 C . 0.000 MYT C10 C . 0.000 MYT C11 C . 0.000 MYT C12 C . 0.000 MYT C13 C . 0.000 MYT N14 N . 0.000 MYT C15 C . 0.000 MYT C16 C . 0.000 MYT C17 C . 0.000 MYT H2 H . 0.000 MYT H4 H . 0.000 MYT H5 H . 0.000 MYT H6 H . 0.000 MYT H91 H . 0.000 MYT H92 H . 0.000 MYT H93 H . 0.000 MYT H111 H . 0.000 MYT H112 H . 0.000 MYT H113 H . 0.000 MYT H13 H . 0.000 MYT H15 H . 0.000 MYT H16 H . 0.000 MYT 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 MYT N1 C2 double MYT N1 C6 single MYT C2 C3 single MYT C2 H2 single MYT C3 C4 double MYT C3 C7 single MYT C4 C5 single MYT C4 H4 single MYT C5 C6 double MYT C5 H5 single MYT C6 H6 single MYT C7 O8 double MYT C7 C10 single MYT C9 C10 single MYT C9 H91 single MYT C9 H92 single MYT C9 H93 single MYT C10 C11 single MYT C10 C12 single MYT C11 H111 single MYT C11 H112 single MYT C11 H113 single MYT C12 C13 single MYT C12 C17 double MYT C13 N14 double MYT C13 H13 single MYT N14 C15 single MYT C15 C16 double MYT C15 H15 single MYT C16 C17 single MYT C16 H16 single MYT C17 H17 single # data_comp_MZM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MZM N1 N . 0.000 MZM S1 S . 0.000 MZM O1 O . 0.000 MZM O2 O . 0.000 MZM C1 C . 0.000 MZM S2 S . 0.000 MZM C2 C . 0.000 MZM N2 N . 1.000 MZM C5 C . 0.000 MZM N3 N . 0.000 MZM N4 N . 0.000 MZM C3 C . 0.000 MZM O3 O . 0.000 MZM C4 C . 0.000 MZM HN11 H . 0.000 MZM HN12 H . 0.000 MZM HN4 H . 0.000 MZM H41 H . 0.000 MZM H42 H . 0.000 MZM H43 H . 0.000 MZM H51 H . 0.000 MZM H52 H . 0.000 MZM H53 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type MZM N1 S1 single MZM N1 HN11 single MZM N1 HN12 single MZM S1 C1 single MZM S1 O1 double MZM S1 O2 double MZM C1 S2 single MZM C1 N3 double MZM S2 C2 single MZM C2 N2 double MZM C2 N4 single MZM N2 N3 single MZM N2 C5 single MZM C5 H51 single MZM C5 H52 single MZM C5 H53 single MZM N4 C3 single MZM N4 HN4 single MZM C3 O3 double MZM C3 C4 single MZM C4 H41 single MZM C4 H42 single MZM C4 H43 single # data_comp_N # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge N O3P O . 0.000 N P P . 0.000 N O1P O . 0.000 N O2P O . 0.000 N O5* O . 0.000 N C5* C . 0.000 N C4* C . 0.000 N O4* O . 0.000 N C3* C . 0.000 N O3* O . 0.000 N C2* C . 0.000 N O2* O . 0.000 N C1* C . 0.000 N HOP3 H . 0.000 N HOP2 H . 0.000 N H5*1 H . 0.000 N H5*2 H . 0.000 N H4* H . 0.000 N H3* H . 0.000 N H2* H . 0.000 N HO*2 H . 0.000 N H1* H . 0.000 N H1*2 H . 0.000 N 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 N O3P P single N O3P HOP3 single N P O1P double N P O2P single N P O5* single N O2P HOP2 single N O5* C5* single N C5* C4* single N C5* H5*1 single N C5* H5*2 single N C4* O4* single N C4* C3* single N C4* H4* single N O4* C1* single N C3* O3* single N C3* C2* single N C3* H3* single N O3* H3T single N C2* O2* single N C2* C1* single N C2* H2* single N O2* HO*2 single N C1* H1* single N C1* H1*2 single # data_comp_N1T # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge N1T 'C1'' C . 0.000 N1T 'C2'' C . 0.000 N1T CM2 C . 0.000 N1T 'N3'' N . 0.000 N1T 'C4'' C . 0.000 N1T 'N4'' N . 0.000 N1T 'C5'' C . 0.000 N1T 'C6'' C . 0.000 N1T 'C7'' C . 0.000 N1T N3 N . 1.000 N1T C2 C . 0.000 N1T S1 S . 0.000 N1T C5 C . 0.000 N1T C4 C . 0.000 N1T CM4 C . 0.000 N1T C6 C . 0.000 N1T C7 C . 0.000 N1T O7 O . 0.000 N1T PA P . 0.000 N1T O1A O . 0.000 N1T O2A O . 0.000 N1T O3A O . 0.000 N1T PB P . 0.000 N1T O1B O . 0.000 N1T O2B O . -1.000 N1T O3B O . 0.000 N1T HM21 H . 0.000 N1T HM22 H . 0.000 N1T HM23 H . 0.000 N1T 'H1'' H . 0.000 N1T HN41 H . 0.000 N1T HN42 H . 0.000 N1T 'H6'' H . 0.000 N1T 'H7'1' H . 0.000 N1T 'H7'2' H . 0.000 N1T H2 H . 0.000 N1T HM41 H . 0.000 N1T HM42 H . 0.000 N1T HM43 H . 0.000 N1T H61 H . 0.000 N1T H62 H . 0.000 N1T H71 H . 0.000 N1T H72 H . 0.000 N1T HOA2 H . 0.000 N1T HOB3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type N1T 'C1'' 'C2'' single N1T 'C1'' 'C6'' double N1T 'C1'' 'H1'' single N1T 'C2'' 'N3'' double N1T 'C2'' CM2 single N1T CM2 HM21 single N1T CM2 HM22 single N1T CM2 HM23 single N1T 'N3'' 'C4'' single N1T 'C4'' 'C5'' double N1T 'C4'' 'N4'' single N1T 'N4'' HN41 single N1T 'N4'' HN42 single N1T 'C5'' 'C6'' single N1T 'C5'' 'C7'' single N1T 'C6'' 'H6'' single N1T 'C7'' N3 single N1T 'C7'' 'H7'1' single N1T 'C7'' 'H7'2' single N1T N3 C2 double N1T N3 C4 single N1T C2 S1 single N1T C2 H2 single N1T S1 C5 single N1T C5 C4 double N1T C5 C6 single N1T C4 CM4 single N1T CM4 HM41 single N1T CM4 HM42 single N1T CM4 HM43 single N1T C6 C7 single N1T C6 H61 single N1T C6 H62 single N1T C7 O7 single N1T C7 H71 single N1T C7 H72 single N1T O7 PA single N1T PA O1A double N1T PA O2A single N1T PA O3A single N1T O2A HOA2 single N1T O3A PB single N1T PB O1B double N1T PB O2B single N1T PB O3B single N1T O3B HOB3 single # data_comp_N25 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge N25 C1 C . 0.000 N25 C2 C . 0.000 N25 C3 C . 0.000 N25 C4 C . 0.000 N25 C5 C . 0.000 N25 C6 C . 0.000 N25 O7 O . 0.000 N25 C8 C . 0.000 N25 N9 N . 0.000 N25 S10 S . 0.000 N25 O11 O . 0.000 N25 O12 O . 0.000 N25 C13 C . 0.000 N25 N14 N . 0.000 N25 C15 C . 0.000 N25 C16 C . 0.000 N25 C17 C . 0.000 N25 C18 C . 0.000 N25 C19 C . 0.000 N25 S20 S . 0.000 N25 O21 O . 0.000 N25 O22 O . 0.000 N25 C23 C . 0.000 N25 N25 N . 0.000 N25 C27 C . 0.000 N25 C28 C . 0.000 N25 C29 C . 0.000 N25 C30 C . 0.000 N25 C31 C . 0.000 N25 C32 C . 0.000 N25 O33 O . 0.000 N25 C34 C . 0.000 N25 O24 O . 0.000 N25 O26 O . 0.000 N25 H81 H . 0.000 N25 H82 H . 0.000 N25 H83 H . 0.000 N25 H13 H . 0.000 N25 H151 H . 0.000 N25 H152 H . 0.000 N25 H171 H . 0.000 N25 H172 H . 0.000 N25 H181 H . 0.000 N25 H182 H . 0.000 N25 H183 H . 0.000 N25 H191 H . 0.000 N25 H192 H . 0.000 N25 H193 H . 0.000 N25 HNP H . 0.000 N25 H341 H . 0.000 N25 H342 H . 0.000 N25 H343 H . 0.000 N25 HOQ H . 0.000 N25 H2 H . 0.000 N25 H3 H . 0.000 N25 H5 H . 0.000 N25 H6 H . 0.000 N25 H28 H . 0.000 N25 H29 H . 0.000 N25 H31 H . 0.000 N25 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 N25 C1 C2 double N25 C1 C6 single N25 C1 S10 single N25 C2 C3 single N25 C2 H2 single N25 C3 C4 double N25 C3 H3 single N25 C4 C5 single N25 C4 O7 single N25 C5 C6 double N25 C5 H5 single N25 C6 H6 single N25 O7 C8 single N25 C8 H81 single N25 C8 H82 single N25 C8 H83 single N25 N9 S10 single N25 N9 C13 single N25 N9 C17 single N25 S10 O11 double N25 S10 O12 double N25 C13 N14 single N25 C13 C23 single N25 C13 H13 single N25 N14 C15 single N25 N14 S20 single N25 C15 C16 single N25 C15 H151 single N25 C15 H152 single N25 C16 C17 single N25 C16 C18 single N25 C16 C19 single N25 C17 H171 single N25 C17 H172 single N25 C18 H181 single N25 C18 H182 single N25 C18 H183 single N25 C19 H191 single N25 C19 H192 single N25 C19 H193 single N25 S20 O21 double N25 S20 O22 double N25 S20 C27 single N25 C23 N25 single N25 C23 O24 double N25 N25 O26 single N25 N25 HNP single N25 C27 C28 double N25 C27 C32 single N25 C28 C29 single N25 C28 H28 single N25 C29 C30 double N25 C29 H29 single N25 C30 C31 single N25 C30 O33 single N25 C31 C32 double N25 C31 H31 single N25 C32 H32 single N25 O33 C34 single N25 C34 H341 single N25 C34 H342 single N25 C34 H343 single N25 O26 HOQ single # data_comp_N2B # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge N2B C1 C . 0.000 N2B C2 C . 0.000 N2B C3 C . 0.000 N2B C4 C . 0.000 N2B C5 C . 0.000 N2B C6 C . 0.000 N2B 'C1'' C . 0.000 N2B 'C2'' C . 0.000 N2B H2 H . 0.000 N2B H3 H . 0.000 N2B H4 H . 0.000 N2B H5 H . 0.000 N2B H6 H . 0.000 N2B 'H1'1' H . 0.000 N2B 'H1'2' H . 0.000 N2B 'H2'1' H . 0.000 N2B 'H2'2' H . 0.000 N2B '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 N2B C1 C2 double N2B C1 C6 single N2B C1 'C1'' single N2B C2 C3 single N2B C2 H2 single N2B C3 C4 double N2B C3 H3 single N2B C4 C5 single N2B C4 H4 single N2B C5 C6 double N2B C5 H5 single N2B C6 H6 single N2B 'C1'' 'C2'' single N2B 'C1'' 'H1'1' single N2B 'C1'' 'H1'2' single N2B 'C2'' 'H2'1' single N2B 'C2'' 'H2'2' single N2B 'C2'' 'H2'3' single # data_comp_N3T # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge N3T 'N1'' N . 0.000 N3T 'C2'' C . 0.000 N3T CM2 C . 0.000 N3T 'C3'' C . 0.000 N3T 'C4'' C . 0.000 N3T 'N4'' N . 0.000 N3T 'C5'' C . 0.000 N3T 'C6'' C . 0.000 N3T 'C7'' C . 0.000 N3T N3 N . 1.000 N3T C2 C . 0.000 N3T S1 S . 0.000 N3T C5 C . 0.000 N3T C4 C . 0.000 N3T CM4 C . 0.000 N3T C6 C . 0.000 N3T C7 C . 0.000 N3T O7 O . 0.000 N3T PA P . 0.000 N3T O1A O . 0.000 N3T O2A O . 0.000 N3T O3A O . 0.000 N3T PB P . 0.000 N3T O1B O . 0.000 N3T O2B O . -1.000 N3T O3B O . 0.000 N3T HM21 H . 0.000 N3T HM22 H . 0.000 N3T HM23 H . 0.000 N3T 'H3'' H . 0.000 N3T HN41 H . 0.000 N3T HN42 H . 0.000 N3T 'H6'' H . 0.000 N3T 'H7'1' H . 0.000 N3T 'H7'2' H . 0.000 N3T H2 H . 0.000 N3T HM41 H . 0.000 N3T HM42 H . 0.000 N3T HM43 H . 0.000 N3T H61 H . 0.000 N3T H62 H . 0.000 N3T H71 H . 0.000 N3T H72 H . 0.000 N3T HOA2 H . 0.000 N3T HOB3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type N3T 'N1'' 'C2'' double N3T 'N1'' 'C6'' single N3T 'C2'' 'C3'' single N3T 'C2'' CM2 single N3T CM2 HM21 single N3T CM2 HM22 single N3T CM2 HM23 single N3T 'C3'' 'C4'' double N3T 'C3'' 'H3'' single N3T 'C4'' 'C5'' single N3T 'C4'' 'N4'' single N3T 'N4'' HN41 single N3T 'N4'' HN42 single N3T 'C5'' 'C6'' double N3T 'C5'' 'C7'' single N3T 'C6'' 'H6'' single N3T 'C7'' N3 single N3T 'C7'' 'H7'1' single N3T 'C7'' 'H7'2' single N3T N3 C2 double N3T N3 C4 single N3T C2 S1 single N3T C2 H2 single N3T S1 C5 single N3T C5 C4 double N3T C5 C6 single N3T C4 CM4 single N3T CM4 HM41 single N3T CM4 HM42 single N3T CM4 HM43 single N3T C6 C7 single N3T C6 H61 single N3T C6 H62 single N3T C7 O7 single N3T C7 H71 single N3T C7 H72 single N3T O7 PA single N3T PA O1A double N3T PA O2A single N3T PA O3A single N3T O2A HOA2 single N3T O3A PB single N3T PB O1B double N3T PB O2B single N3T PB O3B single N3T O3B HOB3 single # data_comp_N4B # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge N4B C1 C . 0.000 N4B C2 C . 0.000 N4B C3 C . 0.000 N4B C4 C . 0.000 N4B C5 C . 0.000 N4B C6 C . 0.000 N4B 'C1'' C . 0.000 N4B 'C2'' C . 0.000 N4B 'C3'' C . 0.000 N4B 'C4'' C . 0.000 N4B H2 H . 0.000 N4B H3 H . 0.000 N4B H4 H . 0.000 N4B H5 H . 0.000 N4B H6 H . 0.000 N4B 'H1'1' H . 0.000 N4B 'H1'2' H . 0.000 N4B 'H2'1' H . 0.000 N4B 'H2'2' H . 0.000 N4B 'H3'1' H . 0.000 N4B 'H3'2' H . 0.000 N4B 'H4'1' H . 0.000 N4B 'H4'2' H . 0.000 N4B 'H4'3' 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 N4B C1 C2 double N4B C1 C6 single N4B C1 'C1'' single N4B C2 C3 single N4B C2 H2 single N4B C3 C4 double N4B C3 H3 single N4B C4 C5 single N4B C4 H4 single N4B C5 C6 double N4B C5 H5 single N4B C6 H6 single N4B 'C1'' 'C2'' single N4B 'C1'' 'H1'1' single N4B 'C1'' 'H1'2' single N4B 'C2'' 'C3'' single N4B 'C2'' 'H2'1' single N4B 'C2'' 'H2'2' single N4B 'C3'' 'C4'' single N4B 'C3'' 'H3'1' single N4B 'C3'' 'H3'2' single N4B 'C4'' 'H4'1' single N4B 'C4'' 'H4'2' single N4B 'C4'' 'H4'3' single # data_comp_NA5 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NA5 NA NA . 1.000 NA5 O1 O . 0.000 NA5 O2 O . 0.000 NA5 O3 O . 0.000 NA5 O4 O . 0.000 NA5 O5 O . 0.000 NA5 HO11 H . 0.000 NA5 HO12 H . 0.000 NA5 HO21 H . 0.000 NA5 HO22 H . 0.000 NA5 HO31 H . 0.000 NA5 HO32 H . 0.000 NA5 HO41 H . 0.000 NA5 HO42 H . 0.000 NA5 HO51 H . 0.000 NA5 HO52 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type NA5 NA O1 single NA5 NA O2 single NA5 NA O3 single NA5 NA O4 single NA5 NA O5 single NA5 O1 HO11 single NA5 O1 HO12 single NA5 O2 HO21 single NA5 O2 HO22 single NA5 O3 HO31 single NA5 O3 HO32 single NA5 O4 HO41 single NA5 O4 HO42 single NA5 O5 HO51 single NA5 O5 HO52 single # data_comp_NA6 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NA6 NA NA . 1.000 NA6 O1 O . 0.000 NA6 O2 O . 0.000 NA6 O3 O . 0.000 NA6 O4 O . 0.000 NA6 O5 O . 0.000 NA6 O6 O . 0.000 NA6 HO11 H . 0.000 NA6 HO12 H . 0.000 NA6 HO21 H . 0.000 NA6 HO22 H . 0.000 NA6 HO31 H . 0.000 NA6 HO32 H . 0.000 NA6 HO41 H . 0.000 NA6 HO42 H . 0.000 NA6 HO51 H . 0.000 NA6 HO52 H . 0.000 NA6 HO61 H . 0.000 NA6 HO62 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type NA6 NA O1 single NA6 NA O2 single NA6 NA O3 single NA6 NA O4 single NA6 NA O5 single NA6 NA O6 single NA6 O1 HO11 single NA6 O1 HO12 single NA6 O2 HO21 single NA6 O2 HO22 single NA6 O3 HO31 single NA6 O3 HO32 single NA6 O4 HO41 single NA6 O4 HO42 single NA6 O5 HO51 single NA6 O5 HO52 single NA6 O6 HO61 single NA6 O6 HO62 single # data_comp_NAA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NAA C1 C . 0.000 NAA C2 C . 0.000 NAA C3 C . 0.000 NAA C4 C . 0.000 NAA C5 C . 0.000 NAA C6 C . 0.000 NAA C7 C . 0.000 NAA C8 C . 0.000 NAA N2 N . 0.000 NAA O1 O . 0.000 NAA O3 O . 0.000 NAA O4 O . 0.000 NAA O5 O . 0.000 NAA O6 O . 0.000 NAA O7 O . 0.000 NAA H1 H . 0.000 NAA H2 H . 0.000 NAA H3 H . 0.000 NAA H4 H . 0.000 NAA H5 H . 0.000 NAA H61 H . 0.000 NAA H62 H . 0.000 NAA H81 H . 0.000 NAA H82 H . 0.000 NAA H83 H . 0.000 NAA HN2 H . 0.000 NAA HO1 H . 0.000 NAA HO4 H . 0.000 NAA HO3 H . 0.000 NAA 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 NAA C1 C2 single NAA C1 O5 single NAA C1 O1 single NAA C1 H1 single NAA C2 C3 single NAA C2 N2 single NAA C2 H2 single NAA C3 C4 single NAA C3 O3 single NAA C3 H3 single NAA C4 C5 single NAA C4 O4 single NAA C4 H4 single NAA C5 C6 single NAA C5 O5 single NAA C5 H5 single NAA C6 O6 single NAA C6 H61 single NAA C6 H62 single NAA C7 C8 single NAA C7 N2 single NAA C7 O7 double NAA C8 H81 single NAA C8 H82 single NAA C8 H83 single NAA N2 HN2 single NAA O1 HO1 single NAA O3 HO3 single NAA O4 HO4 single NAA O6 HO6 single # data_comp_NAB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NAB C1 C . 0.000 NAB C2 C . 0.000 NAB C3 C . 0.000 NAB C4 C . 0.000 NAB C5 C . 0.000 NAB C6 C . 0.000 NAB 'C1'' C . 0.000 NAB 'C2'' C . 0.000 NAB 'C3'' C . 0.000 NAB 'C4'' C . 0.000 NAB C4A C . 0.000 NAB 'C5'' C . 0.000 NAB 'C6'' C . 0.000 NAB 'C7'' C . 0.000 NAB 'C8'' C . 0.000 NAB C8A C . 0.000 NAB C C . 0.000 NAB N1 N . 0.000 NAB 'N1'' N . 0.000 NAB O O . 0.000 NAB OXT O . 0.000 NAB 'O4'' O . 0.000 NAB H3 H . 0.000 NAB H4 H . 0.000 NAB H5 H . 0.000 NAB H6 H . 0.000 NAB 'H2'' H . 0.000 NAB 'H3'' H . 0.000 NAB 'H5'' H . 0.000 NAB 'H6'' H . 0.000 NAB 'H7'' H . 0.000 NAB 'H8'' H . 0.000 NAB HXT H . 0.000 NAB '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 NAB C1 C2 single NAB C1 C6 double NAB C1 N1 single NAB C2 C3 double NAB C2 C single NAB C3 C4 single NAB C3 H3 single NAB C4 C5 double NAB C4 H4 single NAB C5 C6 single NAB C5 H5 single NAB C6 H6 single NAB 'C1'' 'C2'' single NAB 'C1'' C8A double NAB 'C1'' 'N1'' single NAB 'C2'' 'C3'' double NAB 'C2'' 'H2'' single NAB 'C3'' 'C4'' single NAB 'C3'' 'H3'' single NAB 'C4'' C4A double NAB 'C4'' 'O4'' single NAB C4A 'C5'' single NAB C4A C8A single NAB 'C5'' 'C6'' double NAB 'C5'' 'H5'' single NAB 'C6'' 'C7'' single NAB 'C6'' 'H6'' single NAB 'C7'' 'C8'' double NAB 'C7'' 'H7'' single NAB 'C8'' C8A single NAB 'C8'' 'H8'' single NAB C O double NAB C OXT single NAB N1 'N1'' double NAB OXT HXT single NAB 'O4'' 'HO4'' single # data_comp_NAC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NAC AP P . 0.000 NAC AO1 O . 0.000 NAC AO2 O . 0.000 NAC AO5* O . 0.000 NAC AC5* C . 0.000 NAC AC4* C . 0.000 NAC AO4* O . 0.000 NAC AC3* C . 0.000 NAC AO3* O . 0.000 NAC AC2* C . 0.000 NAC AO2* O . 0.000 NAC AC1* C . 0.000 NAC AN9 N . 0.000 NAC AC8 C . 0.000 NAC AN7 N . 0.000 NAC AC5 C . 0.000 NAC AC6 C . 0.000 NAC AN6 N . 0.000 NAC AN1 N . 0.000 NAC AC2 C . 0.000 NAC AN3 N . 0.000 NAC AC4 C . 0.000 NAC O3 O . 0.000 NAC NP P . 0.000 NAC NO1 O . 0.000 NAC NO2 O . -1.000 NAC NO5* O . 0.000 NAC NC5* C . 0.000 NAC NC4* C . 0.000 NAC NO4* O . 0.000 NAC NC3* C . 0.000 NAC NO3* O . 0.000 NAC NC2* C . 0.000 NAC NO2* O . 0.000 NAC NC1* C . 0.000 NAC NN1 N . 1.000 NAC NC2 C . 0.000 NAC NC3 C . 0.000 NAC NC7 C . 0.000 NAC NO7 O . 0.000 NAC NC8 C . 0.000 NAC NC4 C . 0.000 NAC NC5 C . 0.000 NAC NC6 C . 0.000 NAC HOA2 H . 0.000 NAC AH51 H . 0.000 NAC AH52 H . 0.000 NAC AH4* H . 0.000 NAC AH3* H . 0.000 NAC AHO3 H . 0.000 NAC AH2* H . 0.000 NAC AHO2 H . 0.000 NAC AH1* H . 0.000 NAC AH8 H . 0.000 NAC AH61 H . 0.000 NAC AH62 H . 0.000 NAC AH2 H . 0.000 NAC NH51 H . 0.000 NAC NH52 H . 0.000 NAC NH4* H . 0.000 NAC NH3* H . 0.000 NAC NHO3 H . 0.000 NAC NH2* H . 0.000 NAC NHO2 H . 0.000 NAC NH1* H . 0.000 NAC NH2 H . 0.000 NAC NH81 H . 0.000 NAC NH82 H . 0.000 NAC NH83 H . 0.000 NAC NH4 H . 0.000 NAC NH5 H . 0.000 NAC NH6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type NAC AP AO1 double NAC AP AO2 single NAC AP AO5* single NAC AP O3 single NAC AO2 HOA2 single NAC AO5* AC5* single NAC AC5* AC4* single NAC AC5* AH51 single NAC AC5* AH52 single NAC AC4* AO4* single NAC AC4* AC3* single NAC AC4* AH4* single NAC AO4* AC1* single NAC AC3* AO3* single NAC AC3* AC2* single NAC AC3* AH3* single NAC AO3* AHO3 single NAC AC2* AO2* single NAC AC2* AC1* single NAC AC2* AH2* single NAC AO2* AHO2 single NAC AC1* AN9 single NAC AC1* AH1* single NAC AN9 AC8 single NAC AN9 AC4 single NAC AC8 AN7 double NAC AC8 AH8 single NAC AN7 AC5 single NAC AC5 AC6 single NAC AC5 AC4 double NAC AC6 AN6 single NAC AC6 AN1 double NAC AN6 AH61 single NAC AN6 AH62 single NAC AN1 AC2 single NAC AC2 AN3 double NAC AC2 AH2 single NAC AN3 AC4 single NAC O3 NP single NAC NP NO1 double NAC NP NO2 single NAC NP NO5* single NAC NO5* NC5* single NAC NC5* NC4* single NAC NC5* NH51 single NAC NC5* NH52 single NAC NC4* NO4* single NAC NC4* NC3* single NAC NC4* NH4* single NAC NO4* NC1* single NAC NC3* NO3* single NAC NC3* NC2* single NAC NC3* NH3* single NAC NO3* NHO3 single NAC NC2* NO2* single NAC NC2* NC1* single NAC NC2* NH2* single NAC NO2* NHO2 single NAC NC1* NN1 single NAC NC1* NH1* single NAC NN1 NC2 single NAC NN1 NC6 double NAC NC2 NC3 double NAC NC2 NH2 single NAC NC3 NC7 single NAC NC3 NC4 single NAC NC7 NO7 double NAC NC7 NC8 single NAC NC8 NH81 single NAC NC8 NH82 single NAC NC8 NH83 single NAC NC4 NC5 double NAC NC4 NH4 single NAC NC5 NC6 single NAC NC5 NH5 single NAC NC6 NH6 single # data_comp_NAE # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NAE PA P . 0.000 NAE O1A O . 0.000 NAE O2A O . 0.000 NAE 'O5'' O . 0.000 NAE 'C5'' C . 0.000 NAE 'C4'' C . 0.000 NAE 'O4'' O . 0.000 NAE 'C3'' C . 0.000 NAE 'O3'' O . 0.000 NAE 'C2'' C . 0.000 NAE 'O2'' O . 0.000 NAE 'C1'' C . 0.000 NAE N9A N . 0.000 NAE C8A C . 0.000 NAE N7A N . 0.000 NAE C5A C . 0.000 NAE C6A C . 0.000 NAE N6A N . 0.000 NAE N1A N . 0.000 NAE C2A C . 0.000 NAE N3A N . 0.000 NAE C4A C . 0.000 NAE OPP O . 0.000 NAE PN P . 0.000 NAE O1N O . 0.000 NAE O2N O . -1.000 NAE O5* O . 0.000 NAE C5* C . 0.000 NAE C4* C . 0.000 NAE O4* O . 0.000 NAE C3* C . 0.000 NAE O3* O . 0.000 NAE C2* C . 0.000 NAE O2* O . 0.000 NAE C1* C . 0.000 NAE N1N N . 1.000 NAE C2N C . 0.000 NAE C3N C . 0.000 NAE C7N C . 0.000 NAE O7N O . 0.000 NAE N7N N . 0.000 NAE C4N C . 0.000 NAE C5N C . 0.000 NAE C6N C . 0.000 NAE C4P C . 0.000 NAE C3P C . 0.000 NAE OP O . 0.000 NAE C2P C . 0.000 NAE HOA2 H . 0.000 NAE 'H5'1' H . 0.000 NAE 'H5'2' H . 0.000 NAE 'H4'' H . 0.000 NAE 'H3'' H . 0.000 NAE 'HO'3' H . 0.000 NAE 'H2'' H . 0.000 NAE 'HO'2' H . 0.000 NAE 'H1'' H . 0.000 NAE H8A H . 0.000 NAE H6A1 H . 0.000 NAE H6A2 H . 0.000 NAE H2A H . 0.000 NAE H5*1 H . 0.000 NAE H5*2 H . 0.000 NAE H4* H . 0.000 NAE H3* H . 0.000 NAE HO*3 H . 0.000 NAE H2* H . 0.000 NAE HO*2 H . 0.000 NAE H1* H . 0.000 NAE H2N H . 0.000 NAE H7N1 H . 0.000 NAE H7N2 H . 0.000 NAE H5N H . 0.000 NAE H6N H . 0.000 NAE H4P1 H . 0.000 NAE H4P2 H . 0.000 NAE H2P1 H . 0.000 NAE H2P2 H . 0.000 NAE H2P3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type NAE PA O1A double NAE PA O2A single NAE PA 'O5'' single NAE PA OPP single NAE O2A HOA2 single NAE 'O5'' 'C5'' single NAE 'C5'' 'C4'' single NAE 'C5'' 'H5'1' single NAE 'C5'' 'H5'2' single NAE 'C4'' 'O4'' single NAE 'C4'' 'C3'' single NAE 'C4'' 'H4'' single NAE 'O4'' 'C1'' single NAE 'C3'' 'O3'' single NAE 'C3'' 'C2'' single NAE 'C3'' 'H3'' single NAE 'O3'' 'HO'3' single NAE 'C2'' 'O2'' single NAE 'C2'' 'C1'' single NAE 'C2'' 'H2'' single NAE 'O2'' 'HO'2' single NAE 'C1'' N9A single NAE 'C1'' 'H1'' single NAE N9A C8A single NAE N9A C4A single NAE C8A N7A double NAE C8A H8A single NAE N7A C5A single NAE C5A C6A single NAE C5A C4A double NAE C6A N6A single NAE C6A N1A double NAE N6A H6A1 single NAE N6A H6A2 single NAE N1A C2A single NAE C2A N3A double NAE C2A H2A single NAE N3A C4A single NAE OPP PN single NAE PN O1N double NAE PN O2N single NAE PN O5* single NAE O5* C5* single NAE C5* C4* single NAE C5* H5*1 single NAE C5* H5*2 single NAE C4* O4* single NAE C4* C3* single NAE C4* H4* single NAE O4* C1* single NAE C3* O3* single NAE C3* C2* single NAE C3* H3* single NAE O3* HO*3 single NAE C2* O2* single NAE C2* C1* single NAE C2* H2* single NAE O2* HO*2 single NAE C1* N1N single NAE C1* H1* single NAE N1N C2N single NAE N1N C6N double NAE C2N C3N double NAE C2N H2N single NAE C3N C7N single NAE C3N C4N single NAE C7N O7N double NAE C7N N7N single NAE N7N H7N1 single NAE N7N H7N2 single NAE C4N C5N double NAE C4N C4P single NAE C5N C6N single NAE C5N H5N single NAE C6N H6N single NAE C4P C3P single NAE C4P H4P1 single NAE C4P H4P2 single NAE C3P OP double NAE C3P C2P single NAE C2P H2P1 single NAE C2P H2P2 single NAE C2P H2P3 single # data_comp_NAF # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NAF C1 C . 0.000 NAF C2 C . 0.000 NAF C3 C . 0.000 NAF C4 C . 0.000 NAF C5 C . 0.000 NAF C6 C . 0.000 NAF 'C1'' C . 0.000 NAF 'O1'' O . 0.000 NAF 'O2'' O . 0.000 NAF 'C2'' C . 0.000 NAF 'F1'' F . 0.000 NAF 'F2'' F . 0.000 NAF 'F3'' F . 0.000 NAF N1 N . 1.000 NAF CM1 C . 0.000 NAF CM2 C . 0.000 NAF CM3 C . 0.000 NAF H2 H . 0.000 NAF H4 H . 0.000 NAF H5 H . 0.000 NAF H6 H . 0.000 NAF HO1 H . 0.000 NAF HO2 H . 0.000 NAF HM11 H . 0.000 NAF HM12 H . 0.000 NAF HM13 H . 0.000 NAF HM21 H . 0.000 NAF HM22 H . 0.000 NAF HM23 H . 0.000 NAF HM31 H . 0.000 NAF HM32 H . 0.000 NAF HM33 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type NAF C1 C2 double NAF C1 C6 single NAF C1 N1 single NAF C2 C3 single NAF C2 H2 single NAF C3 C4 double NAF C3 'C1'' single NAF C4 C5 single NAF C4 H4 single NAF C5 C6 double NAF C5 H5 single NAF C6 H6 single NAF 'C1'' 'C2'' single NAF 'C1'' 'O1'' single NAF 'C1'' 'O2'' single NAF 'O1'' HO1 single NAF 'O2'' HO2 single NAF 'C2'' 'F1'' single NAF 'C2'' 'F2'' single NAF 'C2'' 'F3'' single NAF N1 CM1 single NAF N1 CM2 single NAF N1 CM3 single NAF CM1 HM11 single NAF CM1 HM12 single NAF CM1 HM13 single NAF CM2 HM21 single NAF CM2 HM22 single NAF CM2 HM23 single NAF CM3 HM31 single NAF CM3 HM32 single NAF CM3 HM33 single # data_comp_NAH # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NAH AP P . 0.000 NAH AO1 O . 0.000 NAH AO2 O . 0.000 NAH AO5* O . 0.000 NAH AC5* C . 0.000 NAH AC4* C . 0.000 NAH AO4* O . 0.000 NAH AC3* C . 0.000 NAH AO3* O . 0.000 NAH AC2* C . 0.000 NAH AO2* O . 0.000 NAH AC1* C . 0.000 NAH AN9 N . 0.000 NAH AC8 C . 0.000 NAH AN7 N . 0.000 NAH AC5 C . 0.000 NAH AC6 C . 0.000 NAH AN6 N . 0.000 NAH AN1 N . 0.000 NAH AC2 C . 0.000 NAH AN3 N . 0.000 NAH AC4 C . 0.000 NAH O3 O . 0.000 NAH NP P . 0.000 NAH NO1 O . 0.000 NAH NO2 O . -1.000 NAH NO5* O . 0.000 NAH NC5* C . 0.000 NAH NC4* C . 0.000 NAH NO4* O . 0.000 NAH NC3* C . 0.000 NAH NO3* O . 0.000 NAH NC2* C . 0.000 NAH NO2* O . 0.000 NAH NC1* C . 0.000 NAH NN1 N . 1.000 NAH NC2 C . 0.000 NAH NC3 C . 0.000 NAH NC7 C . 0.000 NAH NO7 O . 0.000 NAH NN7 N . 0.000 NAH NC4 C . 0.000 NAH NC5 C . 0.000 NAH NC6 C . 0.000 NAH HOA2 H . 0.000 NAH AH51 H . 0.000 NAH AH52 H . 0.000 NAH AH4* H . 0.000 NAH AH3* H . 0.000 NAH AHO3 H . 0.000 NAH AH2* H . 0.000 NAH AHO2 H . 0.000 NAH AH1* H . 0.000 NAH AH8 H . 0.000 NAH AH61 H . 0.000 NAH AH62 H . 0.000 NAH AH2 H . 0.000 NAH NH51 H . 0.000 NAH NH52 H . 0.000 NAH NH4* H . 0.000 NAH NH3* H . 0.000 NAH NHO3 H . 0.000 NAH NH2* H . 0.000 NAH NHO2 H . 0.000 NAH NH1* H . 0.000 NAH NH2 H . 0.000 NAH NH71 H . 0.000 NAH NH72 H . 0.000 NAH NH4 H . 0.000 NAH NH5 H . 0.000 NAH NH6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type NAH AP AO1 double NAH AP AO2 single NAH AP AO5* single NAH AP O3 single NAH AO2 HOA2 single NAH AO5* AC5* single NAH AC5* AC4* single NAH AC5* AH51 single NAH AC5* AH52 single NAH AC4* AO4* single NAH AC4* AC3* single NAH AC4* AH4* single NAH AO4* AC1* single NAH AC3* AO3* single NAH AC3* AC2* single NAH AC3* AH3* single NAH AO3* AHO3 single NAH AC2* AO2* single NAH AC2* AC1* single NAH AC2* AH2* single NAH AO2* AHO2 single NAH AC1* AN9 single NAH AC1* AH1* single NAH AN9 AC8 single NAH AN9 AC4 single NAH AC8 AN7 double NAH AC8 AH8 single NAH AN7 AC5 single NAH AC5 AC6 single NAH AC5 AC4 double NAH AC6 AN6 single NAH AC6 AN1 double NAH AN6 AH61 single NAH AN6 AH62 single NAH AN1 AC2 single NAH AC2 AN3 double NAH AC2 AH2 single NAH AN3 AC4 single NAH O3 NP single NAH NP NO1 double NAH NP NO2 single NAH NP NO5* single NAH NO5* NC5* single NAH NC5* NC4* single NAH NC5* NH51 single NAH NC5* NH52 single NAH NC4* NO4* single NAH NC4* NC3* single NAH NC4* NH4* single NAH NO4* NC1* single NAH NC3* NO3* single NAH NC3* NC2* single NAH NC3* NH3* single NAH NO3* NHO3 single NAH NC2* NO2* single NAH NC2* NC1* single NAH NC2* NH2* single NAH NO2* NHO2 single NAH NC1* NN1 single NAH NC1* NH1* single NAH NN1 NC2 single NAH NN1 NC6 double NAH NC2 NC3 double NAH NC2 NH2 single NAH NC3 NC7 single NAH NC3 NC4 single NAH NC7 NO7 double NAH NC7 NN7 single NAH NN7 NH71 single NAH NN7 NH72 single NAH NC4 NC5 double NAH NC4 NH4 single NAH NC5 NC6 single NAH NC5 NH5 single NAH NC6 NH6 single # data_comp_NAL # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NAL C1 C . 0.000 NAL C2 C . 0.000 NAL C3 C . 0.000 NAL C4 C . 0.000 NAL C4A C . 0.000 NAL C5 C . 0.000 NAL C6 C . 0.000 NAL C7 C . 0.000 NAL C8 C . 0.000 NAL C8A C . 0.000 NAL C9 C . 0.000 NAL C10 C . 0.000 NAL C11 C . 0.000 NAL N N . 0.000 NAL O1 O . 0.000 NAL O2 O . 0.000 NAL H1 H . 0.000 NAL H3 H . 0.000 NAL H4 H . 0.000 NAL H5 H . 0.000 NAL H6 H . 0.000 NAL H7 H . 0.000 NAL H8 H . 0.000 NAL H91 H . 0.000 NAL H92 H . 0.000 NAL H10 H . 0.000 NAL HO2 H . 0.000 NAL HN1 H . 0.000 NAL 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 NAL C1 C2 double NAL C1 C8A single NAL C1 H1 single NAL C2 C3 single NAL C2 C9 single NAL C3 C4 double NAL C3 H3 single NAL C4 C4A single NAL C4 H4 single NAL C4A C5 double NAL C4A C8A single NAL C5 C6 single NAL C5 H5 single NAL C6 C7 double NAL C6 H6 single NAL C7 C8 single NAL C7 H7 single NAL C8 C8A double NAL C8 H8 single NAL C9 C10 single NAL C9 H91 single NAL C9 H92 single NAL C10 C11 single NAL C10 N single NAL C10 H10 single NAL C11 O1 double NAL C11 O2 single NAL N HN1 single NAL N HN2 single NAL O2 HO2 single # data_comp_NAM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NAM N N . 0.000 NAM CA C . 0.000 NAM CB C . 0.000 NAM C C . 0.000 NAM O O . 0.000 NAM NXT N . 0.000 NAM CG C . 0.000 NAM CD1 C . 0.000 NAM CE1 C . 0.000 NAM CZ1 C . 0.000 NAM CE2 C . 0.000 NAM CH1 C . 0.000 NAM CP C . 0.000 NAM CH2 C . 0.000 NAM CZ2 C . 0.000 NAM CD2 C . 0.000 NAM HN1 H . 0.000 NAM HN2 H . 0.000 NAM HA H . 0.000 NAM HB1 H . 0.000 NAM HB2 H . 0.000 NAM HNX1 H . 0.000 NAM HNX2 H . 0.000 NAM HD1 H . 0.000 NAM HE1 H . 0.000 NAM HZ1 H . 0.000 NAM HH1 H . 0.000 NAM HP H . 0.000 NAM HH2 H . 0.000 NAM HZ2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type NAM N CA single NAM N HN1 single NAM N HN2 single NAM CA CB single NAM CA C single NAM CA HA single NAM CB CG single NAM CB HB1 single NAM CB HB2 single NAM C O double NAM C NXT single NAM NXT HNX1 single NAM NXT HNX2 single NAM CG CD1 double NAM CG CD2 single NAM CD1 CE1 single NAM CD1 HD1 single NAM CE1 CZ1 double NAM CE1 HE1 single NAM CZ1 CE2 single NAM CZ1 HZ1 single NAM CE2 CD2 double NAM CE2 CH1 single NAM CH1 CP double NAM CH1 HH1 single NAM CP CH2 single NAM CP HP single NAM CH2 CZ2 double NAM CH2 HH2 single NAM CZ2 CD2 single NAM CZ2 HZ2 single # data_comp_NAN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NAN C1 C . 0.000 NAN C2 C . 0.000 NAN C3 C . 0.000 NAN C4 C . 0.000 NAN C5 C . 0.000 NAN C6 C . 0.000 NAN C7 C . 0.000 NAN C8 C . 0.000 NAN C9 C . 0.000 NAN C10 C . 0.000 NAN C11 C . 0.000 NAN N5 N . 0.000 NAN O1A O . 0.000 NAN O1B O . 0.000 NAN O2 O . 0.000 NAN O4 O . 0.000 NAN O6 O . 0.000 NAN O7 O . 0.000 NAN O8 O . 0.000 NAN O9 O . 0.000 NAN O10 O . 0.000 NAN H31 H . 0.000 NAN H32 H . 0.000 NAN H4 H . 0.000 NAN H5 H . 0.000 NAN H6 H . 0.000 NAN H7 H . 0.000 NAN H8 H . 0.000 NAN H91 H . 0.000 NAN H92 H . 0.000 NAN H111 H . 0.000 NAN H112 H . 0.000 NAN H113 H . 0.000 NAN HN5 H . 0.000 NAN HOB1 H . 0.000 NAN HO2 H . 0.000 NAN HO4 H . 0.000 NAN HO7 H . 0.000 NAN HO8 H . 0.000 NAN 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 NAN C1 C2 single NAN C1 O1A double NAN C1 O1B single NAN C2 C3 single NAN C2 O6 single NAN C2 O2 single NAN C3 C4 single NAN C3 H31 single NAN C3 H32 single NAN C4 C5 single NAN C4 O4 single NAN C4 H4 single NAN C5 C6 single NAN C5 N5 single NAN C5 H5 single NAN C6 C7 single NAN C6 O6 single NAN C6 H6 single NAN C7 C8 single NAN C7 O7 single NAN C7 H7 single NAN C8 C9 single NAN C8 O8 single NAN C8 H8 single NAN C9 O9 single NAN C9 H91 single NAN C9 H92 single NAN C10 C11 single NAN C10 N5 single NAN C10 O10 double NAN C11 H111 single NAN C11 H112 single NAN C11 H113 single NAN N5 HN5 single NAN O1B HOB1 single NAN O2 HO2 single NAN O4 HO4 single NAN O7 HO7 single NAN O8 HO8 single NAN O9 HO9 single # data_comp_NAQ # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NAQ PA P . 0.000 NAQ O1A O . 0.000 NAQ O2A O . 0.000 NAQ 'O5'' O . 0.000 NAQ 'C5'' C . 0.000 NAQ 'C4'' C . 0.000 NAQ 'O4'' O . 0.000 NAQ 'C3'' C . 0.000 NAQ 'O3'' O . 0.000 NAQ 'C2'' C . 0.000 NAQ 'O2'' O . 0.000 NAQ 'C1'' C . 0.000 NAQ N9A N . 0.000 NAQ C8A C . 0.000 NAQ N7A N . 0.000 NAQ C5A C . 0.000 NAQ C6A C . 0.000 NAQ N6A N . 0.000 NAQ N1A N . 0.000 NAQ C2A C . 0.000 NAQ N3A N . 0.000 NAQ C4A C . 0.000 NAQ OPP O . 0.000 NAQ PN P . 0.000 NAQ O1N O . 0.000 NAQ O2N O . -1.000 NAQ O5* O . 0.000 NAQ C5* C . 0.000 NAQ C4* C . 0.000 NAQ O4* O . 0.000 NAQ C3* C . 0.000 NAQ O3* O . 0.000 NAQ C2* C . 0.000 NAQ O2* O . 0.000 NAQ C1* C . 0.000 NAQ N1N N . 1.000 NAQ C2N C . 0.000 NAQ C3N C . 0.000 NAQ C7N C . 0.000 NAQ O7N O . 0.000 NAQ N7N N . 0.000 NAQ C4N C . 0.000 NAQ C5N C . 0.000 NAQ C6N C . 0.000 NAQ C5P C . 0.000 NAQ C4P C . 0.000 NAQ C3P C . 0.000 NAQ OP O . 0.000 NAQ C2P C . 0.000 NAQ C1P C . 0.000 NAQ HOA2 H . 0.000 NAQ 'H5'1' H . 0.000 NAQ 'H5'2' H . 0.000 NAQ 'H4'' H . 0.000 NAQ 'H3'' H . 0.000 NAQ 'HO'3' H . 0.000 NAQ 'H2'' H . 0.000 NAQ 'HO'2' H . 0.000 NAQ 'H1'' H . 0.000 NAQ H8A H . 0.000 NAQ H6A1 H . 0.000 NAQ H6A2 H . 0.000 NAQ H2A H . 0.000 NAQ H5*1 H . 0.000 NAQ H5*2 H . 0.000 NAQ H4* H . 0.000 NAQ H3* H . 0.000 NAQ HO*3 H . 0.000 NAQ H2* H . 0.000 NAQ HO*2 H . 0.000 NAQ H1* H . 0.000 NAQ H2N H . 0.000 NAQ H7N1 H . 0.000 NAQ H7N2 H . 0.000 NAQ H5N H . 0.000 NAQ H6N H . 0.000 NAQ H4P H . 0.000 NAQ H5P1 H . 0.000 NAQ H5P2 H . 0.000 NAQ H5P3 H . 0.000 NAQ H2P1 H . 0.000 NAQ H2P2 H . 0.000 NAQ H1P1 H . 0.000 NAQ H1P2 H . 0.000 NAQ H1P3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type NAQ PA O1A double NAQ PA O2A single NAQ PA 'O5'' single NAQ PA OPP single NAQ O2A HOA2 single NAQ 'O5'' 'C5'' single NAQ 'C5'' 'C4'' single NAQ 'C5'' 'H5'1' single NAQ 'C5'' 'H5'2' single NAQ 'C4'' 'O4'' single NAQ 'C4'' 'C3'' single NAQ 'C4'' 'H4'' single NAQ 'O4'' 'C1'' single NAQ 'C3'' 'O3'' single NAQ 'C3'' 'C2'' single NAQ 'C3'' 'H3'' single NAQ 'O3'' 'HO'3' single NAQ 'C2'' 'O2'' single NAQ 'C2'' 'C1'' single NAQ 'C2'' 'H2'' single NAQ 'O2'' 'HO'2' single NAQ 'C1'' N9A single NAQ 'C1'' 'H1'' single NAQ N9A C8A single NAQ N9A C4A single NAQ C8A N7A double NAQ C8A H8A single NAQ N7A C5A single NAQ C5A C6A single NAQ C5A C4A double NAQ C6A N6A single NAQ C6A N1A double NAQ N6A H6A1 single NAQ N6A H6A2 single NAQ N1A C2A single NAQ C2A N3A double NAQ C2A H2A single NAQ N3A C4A single NAQ OPP PN single NAQ PN O1N double NAQ PN O2N single NAQ PN O5* single NAQ O5* C5* single NAQ C5* C4* single NAQ C5* H5*1 single NAQ C5* H5*2 single NAQ C4* O4* single NAQ C4* C3* single NAQ C4* H4* single NAQ O4* C1* single NAQ C3* O3* single NAQ C3* C2* single NAQ C3* H3* single NAQ O3* HO*3 single NAQ C2* O2* single NAQ C2* C1* single NAQ C2* H2* single NAQ O2* HO*2 single NAQ C1* N1N single NAQ C1* H1* single NAQ N1N C2N single NAQ N1N C6N double NAQ C2N C3N double NAQ C2N H2N single NAQ C3N C7N single NAQ C3N C4N single NAQ C7N O7N double NAQ C7N N7N single NAQ N7N H7N1 single NAQ N7N H7N2 single NAQ C4N C5N double NAQ C4N C4P single NAQ C5N C6N single NAQ C5N H5N single NAQ C6N H6N single NAQ C5P C4P single NAQ C5P H5P1 single NAQ C5P H5P2 single NAQ C5P H5P3 single NAQ C4P C3P single NAQ C4P H4P single NAQ C3P OP double NAQ C3P C2P single NAQ C2P C1P single NAQ C2P H2P1 single NAQ C2P H2P2 single NAQ C1P H1P1 single NAQ C1P H1P2 single NAQ C1P H1P3 single # data_comp_NAR # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NAR C1 C . 0.000 NAR C2 C . 0.000 NAR C3 C . 0.000 NAR C4 C . 0.000 NAR C5 C . 0.000 NAR C6 C . 0.000 NAR C7 C . 0.000 NAR C8 C . 0.000 NAR C9 C . 0.000 NAR O1 O . 0.000 NAR O2 O . 0.000 NAR C10 C . 0.000 NAR C11 C . 0.000 NAR C12 C . 0.000 NAR C13 C . 0.000 NAR C14 C . 0.000 NAR C15 C . 0.000 NAR O3 O . 0.000 NAR O4 O . 0.000 NAR O5 O . 0.000 NAR HO3 H . 0.000 NAR H141 H . 0.000 NAR H151 H . 0.000 NAR H121 H . 0.000 NAR H111 H . 0.000 NAR H9 H . 0.000 NAR H81 H . 0.000 NAR H82 H . 0.000 NAR H11 H . 0.000 NAR H31 H . 0.000 NAR H51 H . 0.000 NAR H41 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type NAR C1 C2 double NAR C1 C6 single NAR C1 H11 single NAR C2 C3 single NAR C2 O4 single NAR C3 C4 double NAR C3 H31 single NAR C4 C5 single NAR C4 O5 single NAR C5 C6 double NAR C5 C7 single NAR C6 O1 single NAR C7 C8 single NAR C7 O2 double NAR C8 C9 single NAR C8 H81 single NAR C8 H82 single NAR C9 O1 single NAR C9 C10 single NAR C9 H9 single NAR C10 C11 single NAR C10 C15 double NAR C11 C12 double NAR C11 H111 single NAR C12 C13 single NAR C12 H121 single NAR C13 C14 double NAR C13 O3 single NAR C14 C15 single NAR C14 H141 single NAR C15 H151 single NAR O3 HO3 single NAR O4 H41 single NAR O5 H51 single # data_comp_NAS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NAS S S . 0.000 NAS O1S O . 0.000 NAS O2S O . 0.000 NAS O3S O . 0.000 NAS C1 C . 0.000 NAS C2 C . 0.000 NAS C3 C . 0.000 NAS C4 C . 0.000 NAS C5 C . 0.000 NAS C6 C . 0.000 NAS C7 C . 0.000 NAS C8 C . 0.000 NAS C9 C . 0.000 NAS C10 C . 0.000 NAS HOS3 H . 0.000 NAS H1 H . 0.000 NAS H3 H . 0.000 NAS H4 H . 0.000 NAS H5 H . 0.000 NAS H6 H . 0.000 NAS H7 H . 0.000 NAS 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 NAS S C2 single NAS S O1S double NAS S O2S double NAS S O3S single NAS O3S HOS3 single NAS C1 C2 double NAS C1 C9 single NAS C1 H1 single NAS C2 C3 single NAS C3 C4 double NAS C3 H3 single NAS C4 C10 single NAS C4 H4 single NAS C5 C6 double NAS C5 C10 single NAS C5 H5 single NAS C6 C7 single NAS C6 H6 single NAS C7 C8 double NAS C7 H7 single NAS C8 C9 single NAS C8 H8 single NAS C9 C10 double # data_comp_NAW # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NAW NA NA . 1.000 NAW O1 O . 0.000 NAW O2 O . 0.000 NAW O3 O . 0.000 NAW HO11 H . 0.000 NAW HO12 H . 0.000 NAW HO21 H . 0.000 NAW HO22 H . 0.000 NAW HO31 H . 0.000 NAW HO32 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type NAW NA O1 single NAW NA O2 single NAW NA O3 single NAW O1 HO11 single NAW O1 HO12 single NAW O2 HO21 single NAW O2 HO22 single NAW O3 HO31 single NAW O3 HO32 single # data_comp_NAX # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NAX AP P . 0.000 NAX AO1 O . 0.000 NAX AO2 O . 0.000 NAX AO5* O . 0.000 NAX AC5* C . 0.000 NAX AC4* C . 0.000 NAX AO4* O . 0.000 NAX AC3* C . 0.000 NAX AO3* O . 0.000 NAX AC2* C . 0.000 NAX AO2* O . 0.000 NAX AC1* C . 0.000 NAX AN9 N . 0.000 NAX AC8 C . 0.000 NAX AN7 N . 0.000 NAX AC5 C . 0.000 NAX AC6 C . 0.000 NAX AN6 N . 0.000 NAX AN1 N . 0.000 NAX AC2 C . 0.000 NAX AN3 N . 0.000 NAX AC4 C . 0.000 NAX O3 O . 0.000 NAX NP P . 0.000 NAX NO1 O . 0.000 NAX NO2 O . 0.000 NAX NO5* O . 0.000 NAX NC5* C . 0.000 NAX NC4* C . 0.000 NAX NO4* O . 0.000 NAX NC3* C . 0.000 NAX NO3* O . 0.000 NAX NC2* C . 0.000 NAX NO2* O . 0.000 NAX NC1* C . 0.000 NAX NN1 N . 0.000 NAX NC2 C . 0.000 NAX NC3 C . 0.000 NAX NC7 C . 0.000 NAX NO7 O . 0.000 NAX NN7 N . 0.000 NAX NC4 C . 0.000 NAX NC5 C . 0.000 NAX NC6 C . 0.000 NAX NO6 O . 0.000 NAX HOA2 H . 0.000 NAX AH51 H . 0.000 NAX AH52 H . 0.000 NAX AH4* H . 0.000 NAX AH3* H . 0.000 NAX AHO3 H . 0.000 NAX AH2* H . 0.000 NAX AHO2 H . 0.000 NAX AH1* H . 0.000 NAX AH8 H . 0.000 NAX AH61 H . 0.000 NAX AH62 H . 0.000 NAX AH2 H . 0.000 NAX HNO2 H . 0.000 NAX H5*1 H . 0.000 NAX H5*2 H . 0.000 NAX NH4* H . 0.000 NAX NH3* H . 0.000 NAX NHO3 H . 0.000 NAX NH2* H . 0.000 NAX NHO2 H . 0.000 NAX NH1* H . 0.000 NAX NH2 H . 0.000 NAX NH71 H . 0.000 NAX NH72 H . 0.000 NAX NH41 H . 0.000 NAX NH42 H . 0.000 NAX NH51 H . 0.000 NAX NH52 H . 0.000 NAX NH6 H . 0.000 NAX NHO6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type NAX AP AO1 double NAX AP AO2 single NAX AP AO5* single NAX AP O3 single NAX AO2 HOA2 single NAX AO5* AC5* single NAX AC5* AC4* single NAX AC5* AH51 single NAX AC5* AH52 single NAX AC4* AO4* single NAX AC4* AC3* single NAX AC4* AH4* single NAX AO4* AC1* single NAX AC3* AO3* single NAX AC3* AC2* single NAX AC3* AH3* single NAX AO3* AHO3 single NAX AC2* AO2* single NAX AC2* AC1* single NAX AC2* AH2* single NAX AO2* AHO2 single NAX AC1* AN9 single NAX AC1* AH1* single NAX AN9 AC8 single NAX AN9 AC4 single NAX AC8 AN7 double NAX AC8 AH8 single NAX AN7 AC5 single NAX AC5 AC6 single NAX AC5 AC4 double NAX AC6 AN6 single NAX AC6 AN1 double NAX AN6 AH61 single NAX AN6 AH62 single NAX AN1 AC2 single NAX AC2 AN3 double NAX AC2 AH2 single NAX AN3 AC4 single NAX O3 NP single NAX NP NO1 double NAX NP NO2 single NAX NP NO5* single NAX NO2 HNO2 single NAX NO5* NC5* single NAX NC5* NC4* single NAX NC5* H5*1 single NAX NC5* H5*2 single NAX NC4* NO4* single NAX NC4* NC3* single NAX NC4* NH4* single NAX NO4* NC1* single NAX NC3* NO3* single NAX NC3* NC2* single NAX NC3* NH3* single NAX NO3* NHO3 single NAX NC2* NO2* single NAX NC2* NC1* single NAX NC2* NH2* single NAX NO2* NHO2 single NAX NC1* NN1 single NAX NC1* NH1* single NAX NN1 NC2 single NAX NN1 NC6 single NAX NC2 NC3 double NAX NC2 NH2 single NAX NC3 NC7 single NAX NC3 NC4 single NAX NC7 NO7 double NAX NC7 NN7 single NAX NN7 NH71 single NAX NN7 NH72 single NAX NC4 NC5 single NAX NC4 NH41 single NAX NC4 NH42 single NAX NC5 NC6 single NAX NC5 NH51 single NAX NC5 NH52 single NAX NC6 NO6 single NAX NC6 NH6 single NAX NO6 NHO6 single # data_comp_NBD # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NBD AP P . 0.000 NBD AO1P O . 0.000 NBD AO2P O . 0.000 NBD AO5* O . 0.000 NBD AC5* C . 0.000 NBD AC4* C . 0.000 NBD AO4* O . 0.000 NBD AC3* C . 0.000 NBD AO3* O . 0.000 NBD AC2* C . 0.000 NBD AO2* O . 0.000 NBD AC1* C . 0.000 NBD AN9 N . 0.000 NBD AC8 C . 0.000 NBD AN7 N . 0.000 NBD AC5 C . 0.000 NBD AC6 C . 0.000 NBD AN6 N . 0.000 NBD AN1 N . 0.000 NBD AC2 C . 0.000 NBD AN3 N . 0.000 NBD AC4 C . 0.000 NBD O3 O . 0.000 NBD NP P . 0.000 NBD NO1P O . 0.000 NBD NO2P O . -1.000 NBD NO5* O . 0.000 NBD NC5* C . 0.000 NBD NC4* C . 0.000 NBD NO4* O . 0.000 NBD NC3* C . 0.000 NBD NO3* O . 0.000 NBD NC2* C . 0.000 NBD NO2* O . 0.000 NBD NC1* C . 0.000 NBD NN1 N . 1.000 NBD NC2 C . 0.000 NBD NC3 C . 0.000 NBD NC7 C . 0.000 NBD NO7 O . 0.000 NBD NN7 N . 0.000 NBD NC4 C . 0.000 NBD NC5 C . 0.000 NBD NC6 C . 0.000 NBD CB1 C . 0.000 NBD CB2 C . 0.000 NBD CB3 C . 0.000 NBD CB7 C . 0.000 NBD CB4 C . 0.000 NBD CB6 C . 0.000 NBD CB5 C . 0.000 NBD HOA2 H . 0.000 NBD AH51 H . 0.000 NBD AH52 H . 0.000 NBD AH4* H . 0.000 NBD AH3* H . 0.000 NBD AHO3 H . 0.000 NBD AH2* H . 0.000 NBD AHO2 H . 0.000 NBD AH1* H . 0.000 NBD AH8 H . 0.000 NBD AH6 H . 0.000 NBD AH2 H . 0.000 NBD NH51 H . 0.000 NBD NH52 H . 0.000 NBD NH4* H . 0.000 NBD NH3* H . 0.000 NBD NHO3 H . 0.000 NBD NH2* H . 0.000 NBD NHO2 H . 0.000 NBD NH1* H . 0.000 NBD NH2 H . 0.000 NBD NH71 H . 0.000 NBD NH72 H . 0.000 NBD NH4 H . 0.000 NBD NH5 H . 0.000 NBD NH6 H . 0.000 NBD HB11 H . 0.000 NBD HB12 H . 0.000 NBD HB3 H . 0.000 NBD HB4 H . 0.000 NBD HB5 H . 0.000 NBD HB6 H . 0.000 NBD HB7 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type NBD AP AO1P double NBD AP AO2P single NBD AP AO5* single NBD AP O3 single NBD AO2P HOA2 single NBD AO5* AC5* single NBD AC5* AC4* single NBD AC5* AH51 single NBD AC5* AH52 single NBD AC4* AO4* single NBD AC4* AC3* single NBD AC4* AH4* single NBD AO4* AC1* single NBD AC3* AO3* single NBD AC3* AC2* single NBD AC3* AH3* single NBD AO3* AHO3 single NBD AC2* AO2* single NBD AC2* AC1* single NBD AC2* AH2* single NBD AO2* AHO2 single NBD AC1* AN9 single NBD AC1* AH1* single NBD AN9 AC8 single NBD AN9 AC4 single NBD AC8 AN7 double NBD AC8 AH8 single NBD AN7 AC5 single NBD AC5 AC6 single NBD AC5 AC4 double NBD AC6 AN6 single NBD AC6 AN1 double NBD AN6 CB1 single NBD AN6 AH6 single NBD AN1 AC2 single NBD AC2 AN3 double NBD AC2 AH2 single NBD AN3 AC4 single NBD O3 NP single NBD NP NO1P double NBD NP NO2P single NBD NP NO5* single NBD NO5* NC5* single NBD NC5* NC4* single NBD NC5* NH51 single NBD NC5* NH52 single NBD NC4* NO4* single NBD NC4* NC3* single NBD NC4* NH4* single NBD NO4* NC1* single NBD NC3* NO3* single NBD NC3* NC2* single NBD NC3* NH3* single NBD NO3* NHO3 single NBD NC2* NO2* single NBD NC2* NC1* single NBD NC2* NH2* single NBD NO2* NHO2 single NBD NC1* NN1 single NBD NC1* NH1* single NBD NN1 NC2 single NBD NN1 NC6 double NBD NC2 NC3 double NBD NC2 NH2 single NBD NC3 NC7 single NBD NC3 NC4 single NBD NC7 NO7 double NBD NC7 NN7 single NBD NN7 NH71 single NBD NN7 NH72 single NBD NC4 NC5 double NBD NC4 NH4 single NBD NC5 NC6 single NBD NC5 NH5 single NBD NC6 NH6 single NBD CB1 CB2 single NBD CB1 HB11 single NBD CB1 HB12 single NBD CB2 CB3 double NBD CB2 CB7 single NBD CB3 CB4 single NBD CB3 HB3 single NBD CB7 CB6 double NBD CB7 HB7 single NBD CB4 CB5 double NBD CB4 HB4 single NBD CB6 CB5 single NBD CB6 HB6 single NBD CB5 HB5 single # data_comp_NBE # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NBE C1 C . 0.000 NBE N N . 0.000 NBE O O . 0.000 NBE C2 C . 0.000 NBE C3 C . 0.000 NBE C4 C . 0.000 NBE C5 C . 0.000 NBE C6 C . 0.000 NBE H2 H . 0.000 NBE H3 H . 0.000 NBE H4 H . 0.000 NBE H5 H . 0.000 NBE 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 NBE C1 N single NBE C1 C2 double NBE C1 C6 single NBE N O double NBE C2 C3 single NBE C2 H2 single NBE C3 C4 double NBE C3 H3 single NBE C4 C5 single NBE C4 H4 single NBE C5 C6 double NBE C5 H5 single NBE C6 H6 single # data_comp_NBG # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NBG C1 C . 0.000 NBG C2 C . 0.000 NBG C3 C . 0.000 NBG C4 C . 0.000 NBG C5 C . 0.000 NBG C6 C . 0.000 NBG C7 C . 0.000 NBG C8 C . 0.000 NBG N1 N . 0.000 NBG O3 O . 0.000 NBG O2 O . 0.000 NBG O4 O . 0.000 NBG O5 O . 0.000 NBG O6 O . 0.000 NBG O7 O . 0.000 NBG H1 H . 0.000 NBG H2 H . 0.000 NBG H3 H . 0.000 NBG H4 H . 0.000 NBG H5 H . 0.000 NBG H61 H . 0.000 NBG H62 H . 0.000 NBG H81 H . 0.000 NBG H82 H . 0.000 NBG H83 H . 0.000 NBG HN1 H . 0.000 NBG HO2 H . 0.000 NBG HO4 H . 0.000 NBG HO3 H . 0.000 NBG 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 NBG C1 C2 single NBG C1 O5 single NBG C1 N1 single NBG C1 H1 single NBG C2 C3 single NBG C2 O2 single NBG C2 H2 single NBG C3 C4 single NBG C3 O3 single NBG C3 H3 single NBG C4 C5 single NBG C4 O4 single NBG C4 H4 single NBG C5 C6 single NBG C5 O5 single NBG C5 H5 single NBG C6 O6 single NBG C6 H61 single NBG C6 H62 single NBG C7 C8 single NBG C7 N1 single NBG C7 O7 double NBG C8 H81 single NBG C8 H82 single NBG C8 H83 single NBG N1 HN1 single NBG O3 HO3 single NBG O2 HO2 single NBG O4 HO4 single NBG O6 HO6 single # data_comp_NBP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NBP AP P . 0.000 NBP AO1 O . 0.000 NBP AO2 O . 0.000 NBP AO5* O . 0.000 NBP AC5* C . 0.000 NBP AC4* C . 0.000 NBP AO4* O . 0.000 NBP AC3* C . 0.000 NBP AO3* O . 0.000 NBP AC2* C . 0.000 NBP AO2* O . 0.000 NBP AC1* C . 0.000 NBP AN9 N . 0.000 NBP AC8 C . 0.000 NBP BR8 BR . 0.000 NBP AN7 N . 0.000 NBP AC5 C . 0.000 NBP AC6 C . 0.000 NBP AN6 N . 0.000 NBP AN1 N . 0.000 NBP AC2 C . 0.000 NBP AN3 N . 0.000 NBP AC4 C . 0.000 NBP O3 O . 0.000 NBP NP P . 0.000 NBP NO1 O . 0.000 NBP NO2 O . -1.000 NBP NO5* O . 0.000 NBP NC5* C . 0.000 NBP NC4* C . 0.000 NBP NO4* O . 0.000 NBP NC3* C . 0.000 NBP NO3* O . 0.000 NBP NC2* C . 0.000 NBP NO2* O . 0.000 NBP NC1* C . 0.000 NBP NN1 N . 1.000 NBP NC2 C . 0.000 NBP NC3 C . 0.000 NBP NC7 C . 0.000 NBP NO7 O . 0.000 NBP NN7 N . 0.000 NBP NC4 C . 0.000 NBP NC5 C . 0.000 NBP NC6 C . 0.000 NBP AP2* P . 0.000 NBP AOP1 O . 0.000 NBP AOP2 O . 0.000 NBP AOP3 O . 0.000 NBP HOA2 H . 0.000 NBP AH51 H . 0.000 NBP AH52 H . 0.000 NBP AH4* H . 0.000 NBP AH3* H . 0.000 NBP AHO3 H . 0.000 NBP AH2* H . 0.000 NBP AH1* H . 0.000 NBP AH61 H . 0.000 NBP AH62 H . 0.000 NBP AH2 H . 0.000 NBP NH51 H . 0.000 NBP NH52 H . 0.000 NBP NH4* H . 0.000 NBP NH3* H . 0.000 NBP NHO3 H . 0.000 NBP NH2* H . 0.000 NBP NHO2 H . 0.000 NBP NH1* H . 0.000 NBP NH2 H . 0.000 NBP NH71 H . 0.000 NBP NH72 H . 0.000 NBP NH4 H . 0.000 NBP NH5 H . 0.000 NBP NH6 H . 0.000 NBP HOP2 H . 0.000 NBP 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 NBP AP AO1 double NBP AP AO2 single NBP AP AO5* single NBP AP O3 single NBP AO2 HOA2 single NBP AO5* AC5* single NBP AC5* AC4* single NBP AC5* AH51 single NBP AC5* AH52 single NBP AC4* AO4* single NBP AC4* AC3* single NBP AC4* AH4* single NBP AO4* AC1* single NBP AC3* AO3* single NBP AC3* AC2* single NBP AC3* AH3* single NBP AO3* AHO3 single NBP AC2* AO2* single NBP AC2* AC1* single NBP AC2* AH2* single NBP AO2* AP2* single NBP AC1* AN9 single NBP AC1* AH1* single NBP AN9 AC8 single NBP AN9 AC4 single NBP AC8 AN7 double NBP AC8 BR8 single NBP AN7 AC5 single NBP AC5 AC6 single NBP AC5 AC4 double NBP AC6 AN6 single NBP AC6 AN1 double NBP AN6 AH61 single NBP AN6 AH62 single NBP AN1 AC2 single NBP AC2 AN3 double NBP AC2 AH2 single NBP AN3 AC4 single NBP O3 NP single NBP NP NO1 double NBP NP NO2 single NBP NP NO5* single NBP NO5* NC5* single NBP NC5* NC4* single NBP NC5* NH51 single NBP NC5* NH52 single NBP NC4* NO4* single NBP NC4* NC3* single NBP NC4* NH4* single NBP NO4* NC1* single NBP NC3* NO3* single NBP NC3* NC2* single NBP NC3* NH3* single NBP NO3* NHO3 single NBP NC2* NO2* single NBP NC2* NC1* single NBP NC2* NH2* single NBP NO2* NHO2 single NBP NC1* NN1 single NBP NC1* NH1* single NBP NN1 NC2 single NBP NN1 NC6 double NBP NC2 NC3 double NBP NC2 NH2 single NBP NC3 NC7 single NBP NC3 NC4 single NBP NC7 NO7 double NBP NC7 NN7 single NBP NN7 NH71 single NBP NN7 NH72 single NBP NC4 NC5 double NBP NC4 NH4 single NBP NC5 NC6 single NBP NC5 NH5 single NBP NC6 NH6 single NBP AP2* AOP1 double NBP AP2* AOP2 single NBP AP2* AOP3 single NBP AOP2 HOP2 single NBP AOP3 HOP3 single # data_comp_NBU # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NBU C1 C . 0.000 NBU C2 C . 0.000 NBU C3 C . 0.000 NBU C4 C . 0.000 NBU H11 H . 0.000 NBU H12 H . 0.000 NBU H13 H . 0.000 NBU H21 H . 0.000 NBU H22 H . 0.000 NBU H31 H . 0.000 NBU H32 H . 0.000 NBU H41 H . 0.000 NBU H42 H . 0.000 NBU 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 NBU C1 C2 single NBU C1 H11 single NBU C1 H12 single NBU C1 H13 single NBU C2 C3 single NBU C2 H21 single NBU C2 H22 single NBU C3 C4 single NBU C3 H31 single NBU C3 H32 single NBU C4 H41 single NBU C4 H42 single NBU C4 H43 single # data_comp_NBZ # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NBZ C1 C . 0.000 NBZ C2 C . 0.000 NBZ C3 C . 0.000 NBZ C4 C . 0.000 NBZ C5 C . 0.000 NBZ C6 C . 0.000 NBZ N1 N . 0.000 NBZ O1 O . 0.000 NBZ O2 O . 0.000 NBZ H1 H . 0.000 NBZ H2 H . 0.000 NBZ H3 H . 0.000 NBZ H4 H . 0.000 NBZ 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 NBZ C1 C2 double NBZ C1 C6 single NBZ C1 H1 single NBZ C2 C3 single NBZ C2 H2 single NBZ C3 C4 double NBZ C3 H3 single NBZ C4 C5 single NBZ C4 H4 single NBZ C5 C6 double NBZ C5 H5 single NBZ C6 N1 single NBZ N1 O1 double NBZ N1 O2 double # data_comp_NCA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NCA N1 N . 0.000 NCA C2 C . 0.000 NCA C3 C . 0.000 NCA C4 C . 0.000 NCA C5 C . 0.000 NCA C6 C . 0.000 NCA C7 C . 0.000 NCA O7 O . 0.000 NCA N7 N . 0.000 NCA H2 H . 0.000 NCA H4 H . 0.000 NCA H5 H . 0.000 NCA H6 H . 0.000 NCA HN71 H . 0.000 NCA HN72 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type NCA N1 C2 double NCA N1 C6 single NCA C2 C3 single NCA C2 H2 single NCA C3 C4 double NCA C3 C7 single NCA C4 C5 single NCA C4 H4 single NCA C5 C6 double NCA C5 H5 single NCA C6 H6 single NCA C7 O7 double NCA C7 N7 single NCA N7 HN71 single NCA N7 HN72 single # data_comp_NCM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NCM C1 C . 0.000 NCM C2 C . 0.000 NCM C3 C . 0.000 NCM C4 C . 0.000 NCM C5 C . 0.000 NCM C6 C . 0.000 NCM C7 C . 0.000 NCM O2 O . 0.000 NCM H1 H . 0.000 NCM H31 H . 0.000 NCM H32 H . 0.000 NCM H4 H . 0.000 NCM H51 H . 0.000 NCM H52 H . 0.000 NCM H61 H . 0.000 NCM H62 H . 0.000 NCM H71 H . 0.000 NCM 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 NCM C1 C2 single NCM C1 C6 single NCM C1 C7 single NCM C1 H1 single NCM C2 C3 single NCM C2 O2 double NCM C3 C4 single NCM C3 H31 single NCM C3 H32 single NCM C4 C5 single NCM C4 C7 single NCM C4 H4 single NCM C5 C6 single NCM C5 H51 single NCM C5 H52 single NCM C6 H61 single NCM C6 H62 single NCM C7 H71 single NCM C7 H72 single # data_comp_NCR # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NCR C1 C . 0.000 NCR C2 C . 0.000 NCR C3 C . 0.000 NCR C4 C . 0.000 NCR C5 C . 0.000 NCR C6 C . 0.000 NCR C7 C . 0.000 NCR N3 N . 0.000 NCR O1N O . 0.000 NCR O2N O . 0.000 NCR O4 O . 0.000 NCR H2 H . 0.000 NCR H5 H . 0.000 NCR H6 H . 0.000 NCR H71 H . 0.000 NCR H72 H . 0.000 NCR H73 H . 0.000 NCR 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 NCR C1 C2 double NCR C1 C6 single NCR C1 C7 single NCR C2 C3 single NCR C2 H2 single NCR C3 C4 double NCR C3 N3 single NCR C4 C5 single NCR C4 O4 single NCR C5 C6 double NCR C5 H5 single NCR C6 H6 single NCR C7 H71 single NCR C7 H72 single NCR C7 H73 single NCR N3 O1N double NCR N3 O2N double NCR O4 HO4 single # data_comp_NCS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NCS C1 C . 0.000 NCS C2 C . 0.000 NCS C3 C . 0.000 NCS C4 C . 0.000 NCS C5 C . 0.000 NCS C6 C . 0.000 NCS C7 C . 0.000 NCS C8 C . 0.000 NCS C9 C . 0.000 NCS O9 O . 0.000 NCS C10 C . 0.000 NCS C11 C . 0.000 NCS C12 C . 0.000 NCS C13 C . 0.000 NCS O14 O . 0.000 NCS C15 C . 0.000 NCS O15 O . 0.000 NCS O16 O . 0.000 NCS C17 C . 0.000 NCS O18 O . 0.000 NCS C19 C . 0.000 NCS O19 O . 0.000 NCS C20 C . 0.000 NCS C21 C . 0.000 NCS O21 O . 0.000 NCS C22 C . 0.000 NCS C23 C . 0.000 NCS C24 C . 0.000 NCS C25 C . 0.000 NCS C26 C . 0.000 NCS C27 C . 0.000 NCS O27 O . 0.000 NCS C28 C . 0.000 NCS C29 C . 0.000 NCS C30 C . 0.000 NCS C31 C . 0.000 NCS O1* O . 0.000 NCS C1* C . 0.000 NCS C2* C . 0.000 NCS N2* N . 1.000 NCS C2M C . 0.000 NCS C3* C . 0.000 NCS O3* O . 0.000 NCS C4* C . 0.000 NCS O4* O . 0.000 NCS C5* C . 0.000 NCS C5M C . 0.000 NCS O5* O . 0.000 NCS H2 H . 0.000 NCS H5 H . 0.000 NCS H7 H . 0.000 NCS H8 H . 0.000 NCS HO9 H . 0.000 NCS H10 H . 0.000 NCS H11 H . 0.000 NCS H12 H . 0.000 NCS H13 H . 0.000 NCS H171 H . 0.000 NCS H172 H . 0.000 NCS H22 H . 0.000 NCS H23 H . 0.000 NCS H26 H . 0.000 NCS H28 H . 0.000 NCS H301 H . 0.000 NCS H302 H . 0.000 NCS H303 H . 0.000 NCS H311 H . 0.000 NCS H312 H . 0.000 NCS H313 H . 0.000 NCS H1* H . 0.000 NCS H2* H . 0.000 NCS HN21 H . 0.000 NCS HN22 H . 0.000 NCS HM21 H . 0.000 NCS HM22 H . 0.000 NCS HM23 H . 0.000 NCS H3* H . 0.000 NCS HO3* H . 0.000 NCS H4* H . 0.000 NCS HO4* H . 0.000 NCS H5* H . 0.000 NCS HM51 H . 0.000 NCS HM52 H . 0.000 NCS 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 NCS C1 C2 double NCS C1 C6 single NCS C1 C12 single NCS C2 C3 single NCS C2 H2 single NCS C3 C4 double NCS C3 C7 single NCS C4 C5 single NCS C4 C9 single NCS C5 C6 double NCS C5 H5 single NCS C6 C10 single NCS C7 C8 double NCS C7 H7 single NCS C8 C9 single NCS C8 H8 single NCS C9 C13 single NCS C9 O9 single NCS O9 HO9 single NCS C10 C11 single NCS C10 C20 single NCS C10 H10 single NCS C11 C12 single NCS C11 O18 single NCS C11 H11 single NCS C12 O1* single NCS C12 H12 single NCS C13 C17 single NCS C13 O14 single NCS C13 H13 single NCS O14 C15 single NCS C15 O16 single NCS C15 O15 double NCS O16 C17 single NCS C17 H171 single NCS C17 H172 single NCS O18 C19 single NCS C19 C20 single NCS C19 O19 double NCS C20 C21 single NCS C20 C25 single NCS C21 C22 single NCS C21 O21 double NCS C22 C23 double NCS C22 H22 single NCS C23 C24 single NCS C23 H23 single NCS C24 C25 double NCS C24 C29 single NCS C25 C26 single NCS C26 C27 double NCS C26 H26 single NCS C27 C28 single NCS C27 O27 single NCS O27 C31 single NCS C28 C29 double NCS C28 H28 single NCS C29 C30 single NCS C30 H301 single NCS C30 H302 single NCS C30 H303 single NCS C31 H311 single NCS C31 H312 single NCS C31 H313 single NCS O1* C1* single NCS C1* C2* single NCS C1* O5* single NCS C1* H1* single NCS C2* C3* single NCS C2* N2* single NCS C2* H2* single NCS N2* C2M single NCS N2* HN21 single NCS N2* HN22 single NCS C2M HM21 single NCS C2M HM22 single NCS C2M HM23 single NCS C3* C4* single NCS C3* O3* single NCS C3* H3* single NCS O3* HO3* single NCS C4* C5* single NCS C4* O4* single NCS C4* H4* single NCS O4* HO4* single NCS C5* O5* single NCS C5* C5M single NCS C5* H5* single NCS C5M HM51 single NCS C5M HM52 single NCS C5M HM53 single # data_comp_NDC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NDC PA P . 0.000 NDC O1A O . 0.000 NDC O2A O . 0.000 NDC 'O5'' O . 0.000 NDC 'C5'' C . 0.000 NDC 'C4'' C . 0.000 NDC 'O4'' O . 0.000 NDC 'C3'' C . 0.000 NDC 'O3'' O . 0.000 NDC 'C2'' C . 0.000 NDC 'O2'' O . 0.000 NDC 'C1'' C . 0.000 NDC N9A N . 0.000 NDC C8A C . 0.000 NDC N7A N . 0.000 NDC C5A C . 0.000 NDC C6A C . 0.000 NDC N6A N . 0.000 NDC N1A N . 0.000 NDC C2A C . 0.000 NDC N3A N . 0.000 NDC C4A C . 0.000 NDC OPP O . 0.000 NDC PN P . 0.000 NDC O1N O . 0.000 NDC O2N O . -1.000 NDC O5* O . 0.000 NDC C5* C . 0.000 NDC C4* C . 0.000 NDC O4* O . 0.000 NDC C3* C . 0.000 NDC O3* O . 0.000 NDC C2* C . 0.000 NDC O2* O . 0.000 NDC C1* C . 0.000 NDC N1N N . 1.000 NDC C2N C . 0.000 NDC C3N C . 0.000 NDC C7N C . 0.000 NDC O7N O . 0.000 NDC N7N N . 0.000 NDC C4N C . 0.000 NDC C5N C . 0.000 NDC C6N C . 0.000 NDC CC1 C . 0.000 NDC OC1 O . 0.000 NDC CC2 C . 0.000 NDC CC3 C . 0.000 NDC CC4 C . 0.000 NDC CC5 C . 0.000 NDC CC6 C . 0.000 NDC HOA2 H . 0.000 NDC 'H5'1' H . 0.000 NDC 'H5'2' H . 0.000 NDC 'H4'' H . 0.000 NDC 'H3'' H . 0.000 NDC 'HO'3' H . 0.000 NDC 'H2'' H . 0.000 NDC 'HO'2' H . 0.000 NDC 'H1'' H . 0.000 NDC H8A H . 0.000 NDC H6A1 H . 0.000 NDC H6A2 H . 0.000 NDC H2A H . 0.000 NDC H5*1 H . 0.000 NDC H5*2 H . 0.000 NDC H4* H . 0.000 NDC H3* H . 0.000 NDC HO*3 H . 0.000 NDC H2* H . 0.000 NDC HO*2 H . 0.000 NDC H1* H . 0.000 NDC H2N H . 0.000 NDC H7N1 H . 0.000 NDC H7N2 H . 0.000 NDC H5N H . 0.000 NDC H6N H . 0.000 NDC HC21 H . 0.000 NDC HC22 H . 0.000 NDC HC31 H . 0.000 NDC HC32 H . 0.000 NDC HC41 H . 0.000 NDC HC42 H . 0.000 NDC HC51 H . 0.000 NDC HC52 H . 0.000 NDC HC6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type NDC PA O1A double NDC PA O2A single NDC PA 'O5'' single NDC PA OPP single NDC O2A HOA2 single NDC 'O5'' 'C5'' single NDC 'C5'' 'C4'' single NDC 'C5'' 'H5'1' single NDC 'C5'' 'H5'2' single NDC 'C4'' 'O4'' single NDC 'C4'' 'C3'' single NDC 'C4'' 'H4'' single NDC 'O4'' 'C1'' single NDC 'C3'' 'O3'' single NDC 'C3'' 'C2'' single NDC 'C3'' 'H3'' single NDC 'O3'' 'HO'3' single NDC 'C2'' 'O2'' single NDC 'C2'' 'C1'' single NDC 'C2'' 'H2'' single NDC 'O2'' 'HO'2' single NDC 'C1'' N9A single NDC 'C1'' 'H1'' single NDC N9A C8A single NDC N9A C4A single NDC C8A N7A double NDC C8A H8A single NDC N7A C5A single NDC C5A C6A single NDC C5A C4A double NDC C6A N6A single NDC C6A N1A double NDC N6A H6A1 single NDC N6A H6A2 single NDC N1A C2A single NDC C2A N3A double NDC C2A H2A single NDC N3A C4A single NDC OPP PN single NDC PN O1N double NDC PN O2N single NDC PN O5* single NDC O5* C5* single NDC C5* C4* single NDC C5* H5*1 single NDC C5* H5*2 single NDC C4* O4* single NDC C4* C3* single NDC C4* H4* single NDC O4* C1* single NDC C3* O3* single NDC C3* C2* single NDC C3* H3* single NDC O3* HO*3 single NDC C2* O2* single NDC C2* C1* single NDC C2* H2* single NDC O2* HO*2 single NDC C1* N1N single NDC C1* H1* single NDC N1N C2N single NDC N1N C6N double NDC C2N C3N double NDC C2N H2N single NDC C3N C7N single NDC C3N C4N single NDC C7N O7N double NDC C7N N7N single NDC N7N H7N1 single NDC N7N H7N2 single NDC C4N C5N double NDC C4N CC6 single NDC C5N C6N single NDC C5N H5N single NDC C6N H6N single NDC CC1 OC1 double NDC CC1 CC2 single NDC CC1 CC6 single NDC CC2 CC3 single NDC CC2 HC21 single NDC CC2 HC22 single NDC CC3 CC4 single NDC CC3 HC31 single NDC CC3 HC32 single NDC CC4 CC5 single NDC CC4 HC41 single NDC CC4 HC42 single NDC CC5 CC6 single NDC CC5 HC51 single NDC CC5 HC52 single NDC CC6 HC6 single # data_comp_NDD # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NDD C1 C . 0.000 NDD C2 C . 0.000 NDD C3 C . 0.000 NDD C4 C . 0.000 NDD C4A C . 0.000 NDD C5 C . 0.000 NDD C6 C . 0.000 NDD C7 C . 0.000 NDD C8 C . 0.000 NDD C8A C . 0.000 NDD 'C2'' C . 0.000 NDD 'O1'' O . 0.000 NDD 'O2'' O . 0.000 NDD 'C6'' C . 0.000 NDD 'O3'' O . 0.000 NDD 'O4'' O . 0.000 NDD H1 H . 0.000 NDD H3 H . 0.000 NDD H4 H . 0.000 NDD H5 H . 0.000 NDD H7 H . 0.000 NDD H8 H . 0.000 NDD HO2 H . 0.000 NDD 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 NDD C1 C2 double NDD C1 C8A single NDD C1 H1 single NDD C2 C3 single NDD C2 'C2'' single NDD C3 C4 double NDD C3 H3 single NDD C4 C4A single NDD C4 H4 single NDD C4A C5 double NDD C4A C8A single NDD C5 C6 single NDD C5 H5 single NDD C6 C7 double NDD C6 'C6'' single NDD C7 C8 single NDD C7 H7 single NDD C8 C8A double NDD C8 H8 single NDD 'C2'' 'O1'' double NDD 'C2'' 'O2'' single NDD 'O2'' HO2 single NDD 'C6'' 'O3'' double NDD 'C6'' 'O4'' single NDD 'O4'' HO4 single # data_comp_NDO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NDO AP P . 0.000 NDO AO1 O . 0.000 NDO AO2 O . 0.000 NDO AO5* O . 0.000 NDO AC5* C . 0.000 NDO AC4* C . 0.000 NDO AO4* O . 0.000 NDO AC3* C . 0.000 NDO AO3* O . 0.000 NDO AC2* C . 0.000 NDO AO2* O . 0.000 NDO AC1* C . 0.000 NDO AN9 N . 0.000 NDO AC8 C . 0.000 NDO AN7 N . 0.000 NDO AC5 C . 0.000 NDO AC6 C . 0.000 NDO AO6 O . 0.000 NDO AN1 N . 0.000 NDO AC2 C . 0.000 NDO AN3 N . 0.000 NDO AC4 C . 0.000 NDO O3 O . 0.000 NDO NP P . 0.000 NDO NO1 O . 0.000 NDO NO2 O . -1.000 NDO NO5* O . 0.000 NDO NC5* C . 0.000 NDO NC4* C . 0.000 NDO NO4* O . 0.000 NDO NC3* C . 0.000 NDO NO3* O . 0.000 NDO NC2* C . 0.000 NDO NO2* O . 0.000 NDO NC1* C . 0.000 NDO NN1 N . 1.000 NDO NC2 C . 0.000 NDO NC3 C . 0.000 NDO NC7 C . 0.000 NDO NO7 O . 0.000 NDO NN7 N . 0.000 NDO NC4 C . 0.000 NDO NC5 C . 0.000 NDO NC6 C . 0.000 NDO AP2* P . 0.000 NDO AOP1 O . 0.000 NDO AOP2 O . 0.000 NDO AOP3 O . 0.000 NDO HOA2 H . 0.000 NDO AH51 H . 0.000 NDO AH52 H . 0.000 NDO AH4* H . 0.000 NDO AH3* H . 0.000 NDO AHO3 H . 0.000 NDO AH2* H . 0.000 NDO AH1* H . 0.000 NDO AH8 H . 0.000 NDO AHO6 H . 0.000 NDO AH2 H . 0.000 NDO NH51 H . 0.000 NDO NH52 H . 0.000 NDO NH4* H . 0.000 NDO NH3* H . 0.000 NDO NHO3 H . 0.000 NDO NH2* H . 0.000 NDO NHO2 H . 0.000 NDO NH1* H . 0.000 NDO NH2 H . 0.000 NDO NH71 H . 0.000 NDO NH72 H . 0.000 NDO NH4 H . 0.000 NDO NH5 H . 0.000 NDO NH6 H . 0.000 NDO HOP2 H . 0.000 NDO 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 NDO AP AO1 double NDO AP AO2 single NDO AP AO5* single NDO AP O3 single NDO AO2 HOA2 single NDO AO5* AC5* single NDO AC5* AC4* single NDO AC5* AH51 single NDO AC5* AH52 single NDO AC4* AO4* single NDO AC4* AC3* single NDO AC4* AH4* single NDO AO4* AC1* single NDO AC3* AO3* single NDO AC3* AC2* single NDO AC3* AH3* single NDO AO3* AHO3 single NDO AC2* AO2* single NDO AC2* AC1* single NDO AC2* AH2* single NDO AO2* AP2* single NDO AC1* AN9 single NDO AC1* AH1* single NDO AN9 AC8 single NDO AN9 AC4 single NDO AC8 AN7 double NDO AC8 AH8 single NDO AN7 AC5 single NDO AC5 AC6 single NDO AC5 AC4 double NDO AC6 AO6 single NDO AC6 AN1 double NDO AO6 AHO6 single NDO AN1 AC2 single NDO AC2 AN3 double NDO AC2 AH2 single NDO AN3 AC4 single NDO O3 NP single NDO NP NO1 double NDO NP NO2 single NDO NP NO5* single NDO NO5* NC5* single NDO NC5* NC4* single NDO NC5* NH51 single NDO NC5* NH52 single NDO NC4* NO4* single NDO NC4* NC3* single NDO NC4* NH4* single NDO NO4* NC1* single NDO NC3* NO3* single NDO NC3* NC2* single NDO NC3* NH3* single NDO NO3* NHO3 single NDO NC2* NO2* single NDO NC2* NC1* single NDO NC2* NH2* single NDO NO2* NHO2 single NDO NC1* NN1 single NDO NC1* NH1* single NDO NN1 NC2 single NDO NN1 NC6 double NDO NC2 NC3 double NDO NC2 NH2 single NDO NC3 NC7 single NDO NC3 NC4 single NDO NC7 NO7 double NDO NC7 NN7 single NDO NN7 NH71 single NDO NN7 NH72 single NDO NC4 NC5 double NDO NC4 NH4 single NDO NC5 NC6 single NDO NC5 NH5 single NDO NC6 NH6 single NDO AP2* AOP1 double NDO AP2* AOP2 single NDO AP2* AOP3 single NDO AOP2 HOP2 single NDO AOP3 HOP3 single # data_comp_NDT # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NDT C1 C . 0.000 NDT C4 C . 0.000 NDT C5 C . 0.000 NDT C6 C . 0.000 NDT C7 C . 0.000 NDT C8 C . 0.000 NDT C2 C . 0.000 NDT N1 N . 0.000 NDT N2 N . 0.000 NDT B1 B . 0.000 NDT O1 O . 0.000 NDT S1 S . 0.000 NDT O2 O . 0.000 NDT O3 O . 0.000 NDT C15 C . 0.000 NDT C16 C . 0.000 NDT C17 C . 0.000 NDT C18 C . 0.000 NDT C19 C . 0.000 NDT C20 C . 0.000 NDT C21 C . 0.000 NDT H5 H . 0.000 NDT H6 H . 0.000 NDT H7 H . 0.000 NDT H8 H . 0.000 NDT H2 H . 0.000 NDT HO1 H . 0.000 NDT H16 H . 0.000 NDT H17 H . 0.000 NDT H19 H . 0.000 NDT H20 H . 0.000 NDT H211 H . 0.000 NDT H212 H . 0.000 NDT 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 NDT C1 C2 single NDT C1 C4 double NDT C1 C8 single NDT C4 C5 single NDT C4 B1 single NDT C5 C6 double NDT C5 H5 single NDT C6 C7 single NDT C6 H6 single NDT C7 C8 double NDT C7 H7 single NDT C8 H8 single NDT C2 N1 double NDT C2 H2 single NDT N1 N2 single NDT N2 B1 single NDT N2 S1 single NDT B1 O1 single NDT O1 HO1 single NDT S1 O2 double NDT S1 O3 double NDT S1 C15 single NDT C15 C16 double NDT C15 C20 single NDT C16 C17 single NDT C16 H16 single NDT C17 C18 double NDT C17 H17 single NDT C18 C19 single NDT C18 C21 single NDT C19 C20 double NDT C19 H19 single NDT C20 H20 single NDT C21 H211 single NDT C21 H212 single NDT C21 H213 single # data_comp_NEB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NEB C1 C . 0.000 NEB N1 N . 1.000 NEB C2 C . 0.000 NEB C3 C . 0.000 NEB N3 N . 0.000 NEB C4 C . 0.000 NEB O4 O . 0.000 NEB C5 C . 0.000 NEB O5 O . 0.000 NEB C6 C . 0.000 NEB O6 O . 0.000 NEB H1 H . 0.000 NEB H11 H . 0.000 NEB H12 H . 0.000 NEB H13 H . 0.000 NEB H21 H . 0.000 NEB H22 H . 0.000 NEB H3 H . 0.000 NEB H31 H . 0.000 NEB H32 H . 0.000 NEB H4 H . 0.000 NEB HO4 H . 0.000 NEB H5 H . 0.000 NEB HO5 H . 0.000 NEB H6 H . 0.000 NEB 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 NEB C1 N1 single NEB C1 C2 single NEB C1 C6 single NEB C1 H1 single NEB N1 H11 single NEB N1 H12 single NEB N1 H13 single NEB C2 C3 single NEB C2 H21 single NEB C2 H22 single NEB C3 N3 single NEB C3 C4 single NEB C3 H3 single NEB N3 H31 single NEB N3 H32 single NEB C4 O4 single NEB C4 C5 single NEB C4 H4 single NEB O4 HO4 single NEB C5 O5 single NEB C5 C6 single NEB C5 H5 single NEB O5 HO5 single NEB C6 O6 single NEB C6 H6 single NEB O6 HO6 single # data_comp_NEC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NEC C5* C . 0.000 NEC O5* O . 0.000 NEC N5* N . 0.000 NEC C51 C . 0.000 NEC C52 C . 0.000 NEC C4* C . 0.000 NEC O4* O . 0.000 NEC C3* C . 0.000 NEC O3* O . 0.000 NEC C2* C . 0.000 NEC O2* O . 0.000 NEC C1* C . 0.000 NEC N9 N . 0.000 NEC C8 C . 0.000 NEC N7 N . 0.000 NEC C5 C . 0.000 NEC C6 C . 0.000 NEC N6 N . 0.000 NEC N1 N . 0.000 NEC C2 C . 0.000 NEC N3 N . 0.000 NEC C4 C . 0.000 NEC HN5 H . 0.000 NEC H511 H . 0.000 NEC H512 H . 0.000 NEC H521 H . 0.000 NEC H522 H . 0.000 NEC H523 H . 0.000 NEC H4* H . 0.000 NEC H3* H . 0.000 NEC HO3* H . 0.000 NEC H2* H . 0.000 NEC HO2* H . 0.000 NEC H1* H . 0.000 NEC H8 H . 0.000 NEC H2 H . 0.000 NEC HN61 H . 0.000 NEC 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 NEC C5* C4* single NEC C5* O5* double NEC C5* N5* single NEC N5* C51 single NEC N5* HN5 single NEC C51 C52 single NEC C51 H511 single NEC C51 H512 single NEC C52 H521 single NEC C52 H522 single NEC C52 H523 single NEC C4* O4* single NEC C4* C3* single NEC C4* H4* single NEC O4* C1* single NEC C3* O3* single NEC C3* C2* single NEC C3* H3* single NEC O3* HO3* single NEC C2* O2* single NEC C2* C1* single NEC C2* H2* single NEC O2* HO2* single NEC C1* N9 single NEC C1* H1* single NEC N9 C8 single NEC N9 C4 single NEC C8 N7 double NEC C8 H8 single NEC N7 C5 single NEC C5 C6 single NEC C5 C4 double NEC C6 N6 single NEC C6 N1 double NEC N6 HN61 single NEC N6 HN62 single NEC N1 C2 single NEC C2 N3 double NEC C2 H2 single NEC N3 C4 single # data_comp_NED # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NED C1 C . 0.000 NED O1 O . 0.000 NED C2 C . 0.000 NED N2 N . 1.000 NED C3 C . 0.000 NED O3 O . 0.000 NED C4 C . 0.000 NED O4 O . 0.000 NED C5 C . 0.000 NED O5 O . 0.000 NED C6 C . 0.000 NED N6 N . 1.000 NED H1 H . 0.000 NED H2 H . 0.000 NED H21 H . 0.000 NED H22 H . 0.000 NED H23 H . 0.000 NED H3 H . 0.000 NED HO3 H . 0.000 NED H4 H . 0.000 NED HO4 H . 0.000 NED H5 H . 0.000 NED H61 H . 0.000 NED H62 H . 0.000 NED HN61 H . 0.000 NED HN62 H . 0.000 NED H63 H . 0.000 NED 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 NED C1 C2 single NED C1 O5 single NED C1 H1 single NED C1 O1 single NED O1 HO1 single NED C2 N2 single NED C2 C3 single NED C2 H2 single NED N2 H21 single NED N2 H22 single NED N2 H23 single NED C3 O3 single NED C3 C4 single NED C3 H3 single NED O3 HO3 single NED C4 O4 single NED C4 C5 single NED C4 H4 single NED O4 HO4 single NED C5 O5 single NED C5 C6 single NED C5 H5 single NED C6 N6 single NED C6 H61 single NED C6 H62 single NED N6 HN61 single NED N6 HN62 single NED N6 H63 single # data_comp_NEN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NEN O1 O . 0.000 NEN N1 N . 0.000 NEN C1 C . 0.000 NEN O2 O . 0.000 NEN C2 C . 0.000 NEN C3 C . 0.000 NEN C4 C . 0.000 NEN C5 C . 0.000 NEN C6 C . 0.000 NEN H61 H . 0.000 NEN H62 H . 0.000 NEN H63 H . 0.000 NEN H51 H . 0.000 NEN H52 H . 0.000 NEN H11 H . 0.000 NEN H12 H . 0.000 NEN H41 H . 0.000 NEN H42 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type NEN O1 C2 double NEN N1 C2 single NEN N1 C3 single NEN N1 C5 single NEN C1 C2 single NEN C1 C4 single NEN C1 H11 single NEN C1 H12 single NEN O2 C3 double NEN C3 C4 single NEN C4 H41 single NEN C4 H42 single NEN C5 C6 single NEN C5 H51 single NEN C5 H52 single NEN C6 H61 single NEN C6 H62 single NEN C6 H63 single # data_comp_NEO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NEO N2 N . 0.000 NEO C1 C . 0.000 NEO C10 C . 0.000 NEO N9 N . 0.000 NEO C8 C . 0.000 NEO C7 C . 0.000 NEO N6 N . 0.000 NEO C5 C . 0.000 NEO N4 N . 0.000 NEO C3 C . 0.000 NEO N13 N . 0.000 NEO C16 C . 0.000 NEO O21 O . 0.000 NEO C26 C . 0.000 NEO O22 O . 0.000 NEO C28 C . 0.000 NEO O24 O . 0.000 NEO O11 O . 0.000 NEO HN2 H . 0.000 NEO H7 H . 0.000 NEO H131 H . 0.000 NEO H132 H . 0.000 NEO H16 H . 0.000 NEO H21 H . 0.000 NEO H26 H . 0.000 NEO H22 H . 0.000 NEO H281 H . 0.000 NEO H282 H . 0.000 NEO H24 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type NEO N2 C1 single NEO N2 C3 single NEO N2 HN2 single NEO C1 C10 single NEO C1 O11 double NEO C10 N9 single NEO C10 C5 double NEO N9 C8 double NEO C8 C7 single NEO C8 C16 single NEO C7 N6 double NEO C7 H7 single NEO N6 C5 single NEO C5 N4 single NEO N4 C3 double NEO C3 N13 single NEO N13 H131 single NEO N13 H132 single NEO C16 O21 single NEO C16 H16 single NEO C16 C26 single NEO O21 H21 single NEO C26 O22 single NEO C26 C28 single NEO C26 H26 single NEO O22 H22 single NEO C28 O24 single NEO C28 H281 single NEO C28 H282 single NEO O24 H24 single # data_comp_NEP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NEP N N . 0.000 NEP CA C . 0.000 NEP C C . 0.000 NEP O O . 0.000 NEP CB C . 0.000 NEP CG C . 0.000 NEP ND1 N . 0.000 NEP CD2 C . 0.000 NEP CE1 C . 0.000 NEP NE2 N . 0.000 NEP P P . 0.000 NEP O1P O . 0.000 NEP O2P O . 0.000 NEP O3P O . 0.000 NEP OXT O . 0.000 NEP H H . 0.000 NEP HN2 H . 0.000 NEP HA H . 0.000 NEP HB1 H . 0.000 NEP HB2 H . 0.000 NEP HD2 H . 0.000 NEP HE1 H . 0.000 NEP HOP1 H . 0.000 NEP HOP2 H . 0.000 NEP 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 NEP N CA single NEP N H single NEP N HN2 single NEP CA C single NEP CA CB single NEP CA HA single NEP C O double NEP C OXT single NEP CB CG single NEP CB HB1 single NEP CB HB2 single NEP CG ND1 single NEP CG CD2 double NEP ND1 CE1 double NEP CD2 NE2 single NEP CD2 HD2 single NEP CE1 NE2 single NEP CE1 HE1 single NEP NE2 P single NEP P O1P single NEP P O2P single NEP P O3P double NEP O1P HOP1 single NEP O2P HOP2 single NEP OXT HXT single # data_comp_NET # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NET N1 N . 1.000 NET C1 C . 0.000 NET C2 C . 0.000 NET C3 C . 0.000 NET C4 C . 0.000 NET C5 C . 0.000 NET C6 C . 0.000 NET C7 C . 0.000 NET C8 C . 0.000 NET H11 H . 0.000 NET H12 H . 0.000 NET H21 H . 0.000 NET H22 H . 0.000 NET H23 H . 0.000 NET H31 H . 0.000 NET H32 H . 0.000 NET H41 H . 0.000 NET H42 H . 0.000 NET H43 H . 0.000 NET H51 H . 0.000 NET H52 H . 0.000 NET H61 H . 0.000 NET H62 H . 0.000 NET H63 H . 0.000 NET H71 H . 0.000 NET H72 H . 0.000 NET H81 H . 0.000 NET H82 H . 0.000 NET 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 NET N1 C1 single NET N1 C3 single NET N1 C5 single NET N1 C7 single NET C1 C2 single NET C1 H11 single NET C1 H12 single NET C2 H21 single NET C2 H22 single NET C2 H23 single NET C3 C4 single NET C3 H31 single NET C3 H32 single NET C4 H41 single NET C4 H42 single NET C4 H43 single NET C5 C6 single NET C5 H51 single NET C5 H52 single NET C6 H61 single NET C6 H62 single NET C6 H63 single NET C7 C8 single NET C7 H71 single NET C7 H72 single NET C8 H81 single NET C8 H82 single NET C8 H83 single # data_comp_NEV # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NEV N1 N . 0.000 NEV C2 C . 0.000 NEV C3 C . 0.000 NEV C4 C . 0.000 NEV C4A C . 0.000 NEV N5 N . 0.000 NEV C6 C . 0.000 NEV C6A C . 0.000 NEV C7 C . 0.000 NEV C8 C . 0.000 NEV C9 C . 0.000 NEV N10 N . 0.000 NEV C10 C . 0.000 NEV N11 N . 0.000 NEV C11 C . 0.000 NEV C12 C . 0.000 NEV O13 O . 0.000 NEV C14 C . 0.000 NEV C15 C . 0.000 NEV C16 C . 0.000 NEV H2 H . 0.000 NEV H3 H . 0.000 NEV HN5 H . 0.000 NEV H7 H . 0.000 NEV H8 H . 0.000 NEV H9 H . 0.000 NEV H121 H . 0.000 NEV H122 H . 0.000 NEV H123 H . 0.000 NEV H14 H . 0.000 NEV H151 H . 0.000 NEV H152 H . 0.000 NEV H161 H . 0.000 NEV H162 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type NEV N1 C2 double NEV N1 C11 single NEV C2 C3 single NEV C2 H2 single NEV C3 C4 double NEV C3 H3 single NEV C4 C4A single NEV C4 C12 single NEV C4A N5 single NEV C4A C11 double NEV N5 C6 single NEV N5 HN5 single NEV C6 C6A single NEV C6 O13 double NEV C6A C7 double NEV C6A C10 single NEV C7 C8 single NEV C7 H7 single NEV C8 C9 double NEV C8 H8 single NEV C9 N10 single NEV C9 H9 single NEV N10 C10 double NEV C10 N11 single NEV N11 C11 single NEV N11 C14 single NEV C12 H121 single NEV C12 H122 single NEV C12 H123 single NEV C14 C15 single NEV C14 C16 single NEV C14 H14 single NEV C15 C16 single NEV C15 H151 single NEV C15 H152 single NEV C16 H161 single NEV C16 H162 single # data_comp_NF # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NF O11 O . 0.000 NF C11 C . 0.000 NF N21 N . 0.000 NF C12 C . 0.000 NF C31 C . 0.000 NF O31 O . 0.000 NF C111 C . 0.000 NF C121 C . 0.000 NF C101 C . 0.000 NF C91 C . 0.000 NF C81 C . 0.000 NF C71 C . 0.000 NF C131 C . 0.000 NF C61 C . 0.000 NF C51 C . 0.000 NF C41 C . 0.000 NF C22 C . 0.000 NF N32 N . 1.000 NF C42 C . 0.000 NF C52 C . 0.000 NF C62 C . 0.000 NF N72 N . 1.000 NF C82 C . 0.000 NF O13 O . 0.000 NF C13 C . 0.000 NF N23 N . 0.000 NF C92 C . 0.000 NF C33 C . 0.000 NF O33 O . 0.000 NF C113 C . 0.000 NF C123 C . 0.000 NF C103 C . 0.000 NF C93 C . 0.000 NF C83 C . 0.000 NF C73 C . 0.000 NF C133 C . 0.000 NF C63 C . 0.000 NF C53 C . 0.000 NF C43 C . 0.000 NF H112 H . 0.000 NF H122 H . 0.000 NF H91 H . 0.000 NF H81 H . 0.000 NF H71 H . 0.000 NF H61 H . 0.000 NF H51 H . 0.000 NF H41 H . 0.000 NF H212 H . 0.000 NF H222 H . 0.000 NF H312 H . 0.000 NF H322 H . 0.000 NF H412 H . 0.000 NF H422 H . 0.000 NF H512 H . 0.000 NF H522 H . 0.000 NF H612 H . 0.000 NF H622 H . 0.000 NF H712 H . 0.000 NF H722 H . 0.000 NF H812 H . 0.000 NF H822 H . 0.000 NF H912 H . 0.000 NF H922 H . 0.000 NF H93 H . 0.000 NF H83 H . 0.000 NF H73 H . 0.000 NF H63 H . 0.000 NF H53 H . 0.000 NF 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 NF O11 C11 double NF C11 N21 single NF C11 C101 single NF N21 C12 single NF N21 C31 single NF C12 H112 single NF C12 H122 single NF C12 C22 single NF C31 O31 double NF C31 C111 single NF C111 C121 double NF C111 C41 single NF C121 C101 single NF C121 C131 single NF C101 C91 double NF C91 C81 single NF C91 H91 single NF C81 C71 double NF C81 H81 single NF C71 C131 single NF C71 H71 single NF C131 C61 double NF C61 C51 single NF C61 H61 single NF C51 C41 double NF C51 H51 single NF C41 H41 single NF C22 N32 single NF C22 H212 single NF C22 H222 single NF N32 C42 single NF N32 H312 single NF N32 H322 single NF C42 C52 single NF C42 H412 single NF C42 H422 single NF C52 C62 single NF C52 H512 single NF C52 H522 single NF C62 N72 single NF C62 H612 single NF C62 H622 single NF N72 C82 single NF N72 H712 single NF N72 H722 single NF C82 H812 single NF C82 H822 single NF C82 C92 single NF O13 C13 double NF C13 N23 single NF C13 C103 single NF N23 C92 single NF N23 C33 single NF C92 H912 single NF C92 H922 single NF C33 O33 double NF C33 C113 single NF C113 C123 double NF C113 C43 single NF C123 C103 single NF C123 C133 single NF C103 C93 double NF C93 C83 single NF C93 H93 single NF C83 C73 double NF C83 H83 single NF C73 C133 single NF C73 H73 single NF C133 C63 double NF C63 C53 single NF C63 H63 single NF C53 C43 double NF C53 H53 single NF C43 H43 single # data_comp_NFA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NFA N N . 0.000 NFA CA C . 0.000 NFA C C . 0.000 NFA O O . 0.000 NFA CB C . 0.000 NFA CG C . 0.000 NFA CD1 C . 0.000 NFA CD2 C . 0.000 NFA CE1 C . 0.000 NFA CE2 C . 0.000 NFA CZ C . 0.000 NFA NXT N . 0.000 NFA H H . 0.000 NFA HN2 H . 0.000 NFA HA H . 0.000 NFA HB1 H . 0.000 NFA HB2 H . 0.000 NFA HD1 H . 0.000 NFA HD2 H . 0.000 NFA HE1 H . 0.000 NFA HE2 H . 0.000 NFA HZ H . 0.000 NFA HXT1 H . 0.000 NFA HXT2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type NFA N CA single NFA N H single NFA N HN2 single NFA CA C single NFA CA CB single NFA CA HA single NFA C O double NFA C NXT single NFA CB CG single NFA CB HB1 single NFA CB HB2 single NFA CG CD1 double NFA CG CD2 single NFA CD1 CE1 single NFA CD1 HD1 single NFA CD2 CE2 double NFA CD2 HD2 single NFA CE1 CZ double NFA CE1 HE1 single NFA CE2 CZ single NFA CE2 HE2 single NFA CZ HZ single NFA NXT HXT1 single NFA NXT HXT2 single # data_comp_NFE # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NFE NI NI . 0.000 NFE FE FE . 0.000 NFE C1 C . 0.000 NFE C2 C . 0.000 NFE S3 S . 0.000 NFE S4 S . 0.000 NFE O1 O . 0.000 NFE O2 O . 0.000 NFE O3 O . 0.000 NFE 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 NFE NI S4 single NFE FE S4 single NFE FE C1 double NFE FE C2 double NFE FE S3 single NFE C1 O1 double NFE C2 O2 double NFE S3 O3 single NFE O3 HO3 single # data_comp_NFP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NFP C1 C . 0.000 NFP C2 C . 0.000 NFP C3 C . 0.000 NFP N N . 0.000 NFP C4 C . 0.000 NFP C5 C . 0.000 NFP 'C1'' C . 0.000 NFP 'C2'' C . 0.000 NFP 'C3'' C . 0.000 NFP 'C4'' C . 0.000 NFP 'C5'' C . 0.000 NFP 'C6'' C . 0.000 NFP H11 H . 0.000 NFP H12 H . 0.000 NFP H13 H . 0.000 NFP H21 H . 0.000 NFP H22 H . 0.000 NFP H3 H . 0.000 NFP HN1 H . 0.000 NFP HN2 H . 0.000 NFP H41 H . 0.000 NFP H42 H . 0.000 NFP H51 H . 0.000 NFP H52 H . 0.000 NFP 'H2'' H . 0.000 NFP 'H3'' H . 0.000 NFP 'H4'' H . 0.000 NFP 'H5'' H . 0.000 NFP '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 NFP C1 C2 single NFP C1 H11 single NFP C1 H12 single NFP C1 H13 single NFP C2 C3 single NFP C2 H21 single NFP C2 H22 single NFP C3 C4 single NFP C3 N single NFP C3 H3 single NFP N HN1 single NFP N HN2 single NFP C4 C5 single NFP C4 H41 single NFP C4 H42 single NFP C5 'C1'' single NFP C5 H51 single NFP C5 H52 single NFP 'C1'' 'C2'' double NFP 'C1'' 'C6'' single NFP 'C2'' 'C3'' single NFP 'C2'' 'H2'' single NFP 'C3'' 'C4'' double NFP 'C3'' 'H3'' single NFP 'C4'' 'C5'' single NFP 'C4'' 'H4'' single NFP 'C5'' 'C6'' double NFP 'C5'' 'H5'' single NFP 'C6'' 'H6'' single # data_comp_NGA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NGA C1 C . 0.000 NGA C2 C . 0.000 NGA C3 C . 0.000 NGA C4 C . 0.000 NGA C5 C . 0.000 NGA C6 C . 0.000 NGA C7 C . 0.000 NGA C8 C . 0.000 NGA N2 N . 0.000 NGA O1 O . 0.000 NGA O3 O . 0.000 NGA O4 O . 0.000 NGA O5 O . 0.000 NGA O6 O . 0.000 NGA O7 O . 0.000 NGA H1 H . 0.000 NGA H2 H . 0.000 NGA H3 H . 0.000 NGA H4 H . 0.000 NGA H5 H . 0.000 NGA H61 H . 0.000 NGA H62 H . 0.000 NGA H81 H . 0.000 NGA H82 H . 0.000 NGA H83 H . 0.000 NGA HN2 H . 0.000 NGA HO1 H . 0.000 NGA HO4 H . 0.000 NGA HO3 H . 0.000 NGA 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 NGA C1 C2 single NGA C1 O5 single NGA C1 H1 single NGA C1 O1 single NGA C2 C3 single NGA C2 N2 single NGA C2 H2 single NGA C3 C4 single NGA C3 O3 single NGA C3 H3 single NGA C4 C5 single NGA C4 O4 single NGA C4 H4 single NGA C5 C6 single NGA C5 O5 single NGA C5 H5 single NGA C6 O6 single NGA C6 H61 single NGA C6 H62 single NGA C7 C8 single NGA C7 N2 single NGA C7 O7 double NGA C8 H81 single NGA C8 H82 single NGA C8 H83 single NGA N2 HN2 single NGA O1 HO1 single NGA O3 HO3 single NGA O4 HO4 single NGA O6 HO6 single # data_comp_NGL # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NGL C1 C . 0.000 NGL C2 C . 0.000 NGL C3 C . 0.000 NGL C4 C . 0.000 NGL C5 C . 0.000 NGL C6 C . 0.000 NGL C7 C . 0.000 NGL C8 C . 0.000 NGL N N . 0.000 NGL O1 O . 0.000 NGL O3 O . 0.000 NGL O4 O . 0.000 NGL O5 O . 0.000 NGL O6 O . 0.000 NGL O7 O . 0.000 NGL S S . 0.000 NGL O1S O . 0.000 NGL O2S O . 0.000 NGL O3S O . 0.000 NGL H1 H . 0.000 NGL H2 H . 0.000 NGL H3 H . 0.000 NGL H4 H . 0.000 NGL H5 H . 0.000 NGL H61 H . 0.000 NGL H62 H . 0.000 NGL H81 H . 0.000 NGL H82 H . 0.000 NGL H83 H . 0.000 NGL HO1 H . 0.000 NGL HO3 H . 0.000 NGL HO6 H . 0.000 NGL HN H . 0.000 NGL 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 NGL C1 C2 single NGL C1 O5 single NGL C1 O1 single NGL C1 H1 single NGL C2 C3 single NGL C2 N single NGL C2 H2 single NGL C3 C4 single NGL C3 O3 single NGL C3 H3 single NGL C4 C5 single NGL C4 O4 single NGL C4 H4 single NGL C5 C6 single NGL C5 O5 single NGL C5 H5 single NGL C6 O6 single NGL C6 H61 single NGL C6 H62 single NGL C7 C8 single NGL C7 N single NGL C7 O7 double NGL C8 H81 single NGL C8 H82 single NGL C8 H83 single NGL N HN single NGL O1 HO1 single NGL O3 HO3 single NGL O4 S single NGL O6 HO6 single NGL S O1S double NGL S O2S double NGL S O3S single NGL O3S HOS3 single # data_comp_NGS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NGS C1 C . 0.000 NGS C2 C . 0.000 NGS C3 C . 0.000 NGS C4 C . 0.000 NGS C5 C . 0.000 NGS C6 C . 0.000 NGS O1 O . 0.000 NGS O3 O . 0.000 NGS O4 O . 0.000 NGS O5 O . 0.000 NGS O6 O . 0.000 NGS N N . 0.000 NGS C C . 0.000 NGS O O . 0.000 NGS CH3 C . 0.000 NGS S S . 0.000 NGS O7 O . 0.000 NGS O8 O . 0.000 NGS O9 O . 0.000 NGS H1 H . 0.000 NGS H2 H . 0.000 NGS H3 H . 0.000 NGS H4 H . 0.000 NGS H5 H . 0.000 NGS H61 H . 0.000 NGS H62 H . 0.000 NGS HO1 H . 0.000 NGS HO3 H . 0.000 NGS HO4 H . 0.000 NGS HN H . 0.000 NGS HH31 H . 0.000 NGS HH32 H . 0.000 NGS 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 NGS C1 C2 single NGS C1 O1 single NGS C1 O5 single NGS C1 H1 single NGS C2 C3 single NGS C2 N single NGS C2 H2 single NGS C3 C4 single NGS C3 O3 single NGS C3 H3 single NGS C4 C5 single NGS C4 O4 single NGS C4 H4 single NGS C5 C6 single NGS C5 O5 single NGS C5 H5 single NGS C6 O6 single NGS C6 H61 single NGS C6 H62 single NGS O1 HO1 single NGS O3 HO3 single NGS O4 HO4 single NGS O6 S single NGS N C single NGS N HN single NGS C O double NGS C CH3 single NGS CH3 HH31 single NGS CH3 HH32 single NGS CH3 HH33 single NGS S O7 double NGS S O8 double NGS S O9 single # data_comp_NGU # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NGU C1 C . 0.000 NGU C2 C . 0.000 NGU C3 C . 0.000 NGU C4 C . 0.000 NGU C5 C . 0.000 NGU C6 C . 0.000 NGU C7 C . 0.000 NGU C8 C . 0.000 NGU C9 C . 0.000 NGU C10 C . 0.000 NGU C11 C . 0.000 NGU C12 C . 0.000 NGU C13 C . 0.000 NGU C14 C . 0.000 NGU C15 C . 0.000 NGU C16 C . 0.000 NGU C17 C . 0.000 NGU C18 C . 0.000 NGU C19 C . 0.000 NGU C20 C . 0.000 NGU C21 C . 0.000 NGU O1 O . 0.000 NGU O4 O . 0.000 NGU O5 O . 0.000 NGU O6 O . 0.000 NGU O7 O . 0.000 NGU O9 O . 0.000 NGU O10 O . 0.000 NGU O14 O . 0.000 NGU O12 O . 0.000 NGU C1* C . 0.000 NGU C2* C . 0.000 NGU C3* C . 0.000 NGU C4* C . 0.000 NGU C5* C . 0.000 NGU C25 C . 0.000 NGU C26 C . 0.000 NGU C27 C . 0.000 NGU C28 C . 0.000 NGU C29 C . 0.000 NGU O1* O . 0.000 NGU O2* O . 0.000 NGU O3* O . 0.000 NGU O4* O . 0.000 NGU C30 C . 0.000 NGU C31 C . 0.000 NGU C32 C . 0.000 NGU C33 C . 0.000 NGU C34 C . 0.000 NGU C22 C . 0.000 NGU C23 C . 0.000 NGU C24 C . 0.000 NGU N1 N . 0.000 NGU O2 O . 0.000 NGU O15 O . 0.000 NGU O16 O . 0.000 NGU O23 O . 0.000 NGU H3 H . 0.000 NGU H7 H . 0.000 NGU H81 H . 0.000 NGU H82 H . 0.000 NGU H10 H . 0.000 NGU H11 H . 0.000 NGU H131 H . 0.000 NGU H132 H . 0.000 NGU H133 H . 0.000 NGU H151 H . 0.000 NGU H152 H . 0.000 NGU H153 H . 0.000 NGU HO4 H . 0.000 NGU HO6 H . 0.000 NGU HO9 H . 0.000 NGU H1* H . 0.000 NGU H2* H . 0.000 NGU H4* H . 0.000 NGU H5* H . 0.000 NGU H251 H . 0.000 NGU H252 H . 0.000 NGU H253 H . 0.000 NGU H261 H . 0.000 NGU H262 H . 0.000 NGU H263 H . 0.000 NGU H271 H . 0.000 NGU H272 H . 0.000 NGU H273 H . 0.000 NGU H281 H . 0.000 NGU H282 H . 0.000 NGU H283 H . 0.000 NGU H291 H . 0.000 NGU H292 H . 0.000 NGU H293 H . 0.000 NGU H30 H . 0.000 NGU H31 H . 0.000 NGU H32 H . 0.000 NGU H33 H . 0.000 NGU H221 H . 0.000 NGU H222 H . 0.000 NGU H223 H . 0.000 NGU H231 H . 0.000 NGU H232 H . 0.000 NGU H241 H . 0.000 NGU H242 H . 0.000 NGU H243 H . 0.000 NGU H15 H . 0.000 NGU H16 H . 0.000 NGU 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 NGU C1 C2 double NGU C1 C21 single NGU C1 O1 single NGU C2 C3 single NGU C2 C34 single NGU C3 C4 double NGU C3 H3 single NGU C4 C16 single NGU C4 O4 single NGU C5 C16 single NGU C5 C17 single NGU C5 O5 double NGU C6 C17 single NGU C6 C18 double NGU C6 O6 single NGU C7 C8 single NGU C7 C18 single NGU C7 O7 single NGU C7 H7 single NGU C8 C9 single NGU C8 H81 single NGU C8 H82 single NGU C9 C10 single NGU C9 C13 single NGU C9 O9 single NGU C10 C14 single NGU C10 C19 single NGU C10 H10 single NGU C11 C19 double NGU C11 C20 single NGU C11 H11 single NGU C12 C20 single NGU C12 C21 single NGU C12 O12 double NGU C13 H131 single NGU C13 H132 single NGU C13 H133 single NGU C14 O10 single NGU C14 O14 double NGU C15 O10 single NGU C15 H151 single NGU C15 H152 single NGU C15 H153 single NGU C16 C21 double NGU C17 C20 double NGU C18 C19 single NGU O1 C30 single NGU O4 HO4 single NGU O6 HO6 single NGU O7 C1* single NGU O9 HO9 single NGU C1* C2* single NGU C1* O1* single NGU C1* H1* single NGU C2* C3* single NGU C2* O2* single NGU C2* H2* single NGU C3* C4* single NGU C3* C28 single NGU C3* O3* single NGU C4* C5* single NGU C4* O4* single NGU C4* H4* single NGU C5* C25 single NGU C5* O1* single NGU C5* H5* single NGU C25 H251 single NGU C25 H252 single NGU C25 H253 single NGU C26 O4* single NGU C26 H261 single NGU C26 H262 single NGU C26 H263 single NGU C27 O3* single NGU C27 H271 single NGU C27 H272 single NGU C27 H273 single NGU C28 H281 single NGU C28 H282 single NGU C28 H283 single NGU C29 O2* single NGU C29 H291 single NGU C29 H292 single NGU C29 H293 single NGU C30 C31 single NGU C30 O2 single NGU C30 H30 single NGU C31 C32 single NGU C31 O15 single NGU C31 H31 single NGU C32 C33 single NGU C32 N1 single NGU C32 H32 single NGU C33 C34 single NGU C33 O16 single NGU C33 H33 single NGU C34 C22 single NGU C34 O2 single NGU C22 H221 single NGU C22 H222 single NGU C22 H223 single NGU C23 N1 single NGU C23 O23 single NGU C23 H231 single NGU C23 H232 single NGU C24 N1 single NGU C24 H241 single NGU C24 H242 single NGU C24 H243 single NGU O15 H15 single NGU O16 H16 single NGU O23 H23 single # data_comp_NHD # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NHD AP P . 0.000 NHD AO1 O . 0.000 NHD AO2 O . 0.000 NHD AO5* O . 0.000 NHD AC5* C . 0.000 NHD AC4* C . 0.000 NHD AO4* O . 0.000 NHD AC3* C . 0.000 NHD AO3* O . 0.000 NHD AC2* C . 0.000 NHD AO2* O . 0.000 NHD AC1* C . 0.000 NHD AN9 N . 0.000 NHD AC8 C . 0.000 NHD AN7 N . 0.000 NHD AC5 C . 0.000 NHD AC6 C . 0.000 NHD AO6 O . 0.000 NHD AN1 N . 0.000 NHD AC2 C . 0.000 NHD AN3 N . 0.000 NHD AC4 C . 0.000 NHD O3 O . 0.000 NHD NP P . 0.000 NHD NO1 O . 0.000 NHD NO2 O . -1.000 NHD NO5* O . 0.000 NHD NC5* C . 0.000 NHD NC4* C . 0.000 NHD NO4* O . 0.000 NHD NC3* C . 0.000 NHD NO3* O . 0.000 NHD NC2* C . 0.000 NHD NO2* O . 0.000 NHD NC1* C . 0.000 NHD NN1 N . 1.000 NHD NC2 C . 0.000 NHD NC3 C . 0.000 NHD NC7 C . 0.000 NHD NO7 O . 0.000 NHD NN7 N . 0.000 NHD NC4 C . 0.000 NHD NC5 C . 0.000 NHD NC6 C . 0.000 NHD HOA2 H . 0.000 NHD AH51 H . 0.000 NHD AH52 H . 0.000 NHD AH4* H . 0.000 NHD AH3* H . 0.000 NHD AHO3 H . 0.000 NHD AH2* H . 0.000 NHD AHO2 H . 0.000 NHD AH1* H . 0.000 NHD AH8 H . 0.000 NHD AH6 H . 0.000 NHD AH2 H . 0.000 NHD NH51 H . 0.000 NHD NH52 H . 0.000 NHD NH4* H . 0.000 NHD NH3* H . 0.000 NHD NHO3 H . 0.000 NHD NH2* H . 0.000 NHD NHO2 H . 0.000 NHD NH1* H . 0.000 NHD NH2 H . 0.000 NHD NH71 H . 0.000 NHD NH72 H . 0.000 NHD NH4 H . 0.000 NHD NH5 H . 0.000 NHD NH6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type NHD AP AO1 double NHD AP AO2 single NHD AP AO5* single NHD AP O3 single NHD AO2 HOA2 single NHD AO5* AC5* single NHD AC5* AC4* single NHD AC5* AH51 single NHD AC5* AH52 single NHD AC4* AO4* single NHD AC4* AC3* single NHD AC4* AH4* single NHD AO4* AC1* single NHD AC3* AO3* single NHD AC3* AC2* single NHD AC3* AH3* single NHD AO3* AHO3 single NHD AC2* AO2* single NHD AC2* AC1* single NHD AC2* AH2* single NHD AO2* AHO2 single NHD AC1* AN9 single NHD AC1* AH1* single NHD AN9 AC8 single NHD AN9 AC4 single NHD AC8 AN7 double NHD AC8 AH8 single NHD AN7 AC5 single NHD AC5 AC6 single NHD AC5 AC4 double NHD AC6 AO6 single NHD AC6 AN1 double NHD AO6 AH6 single NHD AN1 AC2 single NHD AC2 AN3 double NHD AC2 AH2 single NHD AN3 AC4 single NHD O3 NP single NHD NP NO1 double NHD NP NO2 single NHD NP NO5* single NHD NO5* NC5* single NHD NC5* NC4* single NHD NC5* NH51 single NHD NC5* NH52 single NHD NC4* NO4* single NHD NC4* NC3* single NHD NC4* NH4* single NHD NO4* NC1* single NHD NC3* NO3* single NHD NC3* NC2* single NHD NC3* NH3* single NHD NO3* NHO3 single NHD NC2* NO2* single NHD NC2* NC1* single NHD NC2* NH2* single NHD NO2* NHO2 single NHD NC1* NN1 single NHD NC1* NH1* single NHD NN1 NC2 single NHD NN1 NC6 double NHD NC2 NC3 double NHD NC2 NH2 single NHD NC3 NC7 single NHD NC3 NC4 single NHD NC7 NO7 double NHD NC7 NN7 single NHD NN7 NH71 single NHD NN7 NH72 single NHD NC4 NC5 double NHD NC4 NH4 single NHD NC5 NC6 single NHD NC5 NH5 single NHD NC6 NH6 single # data_comp_NHM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NHM N6A N . 0.000 NHM C6A C . 0.000 NHM N1A N . 0.000 NHM C2A C . 0.000 NHM N3A N . 0.000 NHM C4A C . 0.000 NHM C5A C . 0.000 NHM N9A N . 0.000 NHM N7A N . 0.000 NHM C8A C . 0.000 NHM CEM C . 0.000 NHM CAM C . 0.000 NHM CBM C . 0.000 NHM CCM C . 0.000 NHM CDM C . 0.000 NHM C9M C . 0.000 NHM C8M C . 0.000 NHM C7M C . 0.000 NHM C6M C . 0.000 NHM C2M C . 0.000 NHM C3M C . 0.000 NHM C4M C . 0.000 NHM C5M C . 0.000 NHM C1M C . 0.000 NHM O1M O . 0.000 NHM CP C . 0.000 NHM P3X P . 0.000 NHM O7A O . 0.000 NHM O8A O . 0.000 NHM O9A O . 0.000 NHM O3X O . 0.000 NHM S1 S . 0.000 NHM N4 N . 0.000 NHM C5 C . 0.000 NHM O5 O . 0.000 NHM C6 C . 0.000 NHM C7 C . 0.000 NHM N8 N . 0.000 NHM C9 C . 0.000 NHM O9 O . 0.000 NHM C13 C . 0.000 NHM C11 C . 0.000 NHM C14 C . 0.000 NHM C12 C . 0.000 NHM P1A P . 0.000 NHM O2A O . 0.000 NHM O1A O . 0.000 NHM O3A O . 0.000 NHM O5X O . 0.000 NHM C4X C . 0.000 NHM O4X O . 0.000 NHM C1X C . 0.000 NHM C2X C . 0.000 NHM O2X O . 0.000 NHM C3X C . 0.000 NHM C5X C . 0.000 NHM P2A P . 0.000 NHM O4A O . 0.000 NHM O5A O . 0.000 NHM O6A O . 0.000 NHM C10 C . 0.000 NHM O10 O . 0.000 NHM C3 C . 0.000 NHM C2 C . 0.000 NHM H2A H . 0.000 NHM HN61 H . 0.000 NHM HN62 H . 0.000 NHM H8A H . 0.000 NHM HEM1 H . 0.000 NHM HEM2 H . 0.000 NHM HEM3 H . 0.000 NHM HAM1 H . 0.000 NHM HAM2 H . 0.000 NHM HBM1 H . 0.000 NHM HBM2 H . 0.000 NHM HCM1 H . 0.000 NHM HCM2 H . 0.000 NHM HDM1 H . 0.000 NHM HDM2 H . 0.000 NHM H9M1 H . 0.000 NHM H9M2 H . 0.000 NHM H8M1 H . 0.000 NHM H8M2 H . 0.000 NHM H7M1 H . 0.000 NHM H7M2 H . 0.000 NHM H6M1 H . 0.000 NHM H6M2 H . 0.000 NHM H2M1 H . 0.000 NHM H2M2 H . 0.000 NHM H3M1 H . 0.000 NHM H3M2 H . 0.000 NHM H4M1 H . 0.000 NHM H4M2 H . 0.000 NHM H5M1 H . 0.000 NHM H5M2 H . 0.000 NHM HP1 H . 0.000 NHM HP2 H . 0.000 NHM AHO7 H . 0.000 NHM AHO8 H . 0.000 NHM HN4 H . 0.000 NHM H61 H . 0.000 NHM H62 H . 0.000 NHM H71 H . 0.000 NHM H72 H . 0.000 NHM HN8 H . 0.000 NHM H131 H . 0.000 NHM H132 H . 0.000 NHM H133 H . 0.000 NHM H141 H . 0.000 NHM H142 H . 0.000 NHM H143 H . 0.000 NHM H121 H . 0.000 NHM H122 H . 0.000 NHM AHO1 H . 0.000 NHM H4X H . 0.000 NHM H1X H . 0.000 NHM H2X H . 0.000 NHM XHO2 H . 0.000 NHM H3X H . 0.000 NHM H5X1 H . 0.000 NHM H5X2 H . 0.000 NHM AHO5 H . 0.000 NHM H10 H . 0.000 NHM HOA H . 0.000 NHM H31 H . 0.000 NHM H32 H . 0.000 NHM H21 H . 0.000 NHM H22 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type NHM N6A C6A single NHM N6A HN61 single NHM N6A HN62 single NHM C6A N1A double NHM C6A C5A single NHM N1A C2A single NHM C2A N3A double NHM C2A H2A single NHM N3A C4A single NHM C4A C5A double NHM C4A N9A single NHM C5A N7A single NHM N9A C8A single NHM N9A C1X single NHM N7A C8A double NHM C8A H8A single NHM CEM CDM single NHM CEM HEM1 single NHM CEM HEM2 single NHM CEM HEM3 single NHM CAM CBM single NHM CAM C9M single NHM CAM HAM1 single NHM CAM HAM2 single NHM CBM CCM single NHM CBM HBM1 single NHM CBM HBM2 single NHM CCM CDM single NHM CCM HCM1 single NHM CCM HCM2 single NHM CDM HDM1 single NHM CDM HDM2 single NHM C9M C8M single NHM C9M H9M1 single NHM C9M H9M2 single NHM C8M C7M single NHM C8M H8M1 single NHM C8M H8M2 single NHM C7M C6M single NHM C7M H7M1 single NHM C7M H7M2 single NHM C6M C5M single NHM C6M H6M1 single NHM C6M H6M2 single NHM C2M C3M single NHM C2M C1M single NHM C2M H2M1 single NHM C2M H2M2 single NHM C3M C4M single NHM C3M H3M1 single NHM C3M H3M2 single NHM C4M C5M single NHM C4M H4M1 single NHM C4M H4M2 single NHM C5M H5M1 single NHM C5M H5M2 single NHM C1M O1M double NHM C1M CP single NHM CP S1 single NHM CP HP1 single NHM CP HP2 single NHM P3X O7A single NHM P3X O8A single NHM P3X O9A double NHM P3X O3X single NHM O7A AHO7 single NHM O8A AHO8 single NHM O3X C3X single NHM S1 C2 single NHM N4 C5 single NHM N4 C3 single NHM N4 HN4 single NHM C5 O5 double NHM C5 C6 single NHM C6 C7 single NHM C6 H61 single NHM C6 H62 single NHM C7 N8 single NHM C7 H71 single NHM C7 H72 single NHM N8 C9 single NHM N8 HN8 single NHM C9 O9 double NHM C9 C10 single NHM C13 C11 single NHM C13 H131 single NHM C13 H132 single NHM C13 H133 single NHM C11 C14 single NHM C11 C12 single NHM C11 C10 single NHM C14 H141 single NHM C14 H142 single NHM C14 H143 single NHM C12 O6A single NHM C12 H121 single NHM C12 H122 single NHM P1A O2A double NHM P1A O1A single NHM P1A O3A single NHM P1A O5X single NHM O1A AHO1 single NHM O3A P2A single NHM O5X C5X single NHM C4X O4X single NHM C4X C3X single NHM C4X C5X single NHM C4X H4X single NHM O4X C1X single NHM C1X C2X single NHM C1X H1X single NHM C2X O2X single NHM C2X C3X single NHM C2X H2X single NHM O2X XHO2 single NHM C3X H3X single NHM C5X H5X1 single NHM C5X H5X2 single NHM P2A O4A double NHM P2A O5A single NHM P2A O6A single NHM O5A AHO5 single NHM C10 O10 single NHM C10 H10 single NHM O10 HOA single NHM C3 C2 single NHM C3 H31 single NHM C3 H32 single NHM C2 H21 single NHM C2 H22 single # data_comp_NHP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NHP C1 C . 0.000 NHP C2 C . 0.000 NHP C3 C . 0.000 NHP C4 C . 0.000 NHP C5 C . 0.000 NHP C6 C . 0.000 NHP N1 N . 0.000 NHP S1 S . 0.000 NHP C7 C . 0.000 NHP C8 C . 0.000 NHP C9 C . 0.000 NHP C10 C . 0.000 NHP P1 P . 0.000 NHP O1 O . 0.000 NHP O2 O . 0.000 NHP O3 O . 0.000 NHP H1 H . 0.000 NHP H6 H . 0.000 NHP H5 H . 0.000 NHP H4 H . 0.000 NHP HN11 H . 0.000 NHP HN12 H . 0.000 NHP H71 H . 0.000 NHP H72 H . 0.000 NHP H81 H . 0.000 NHP H82 H . 0.000 NHP H91 H . 0.000 NHP H92 H . 0.000 NHP H101 H . 0.000 NHP H102 H . 0.000 NHP HO1 H . 0.000 NHP 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 NHP C1 C2 double NHP C1 C6 single NHP C1 H1 single NHP C2 C3 single NHP C2 S1 single NHP C3 C4 double NHP C3 N1 single NHP C4 C5 single NHP C4 H4 single NHP C5 C6 double NHP C5 H5 single NHP C6 H6 single NHP N1 HN11 single NHP N1 HN12 single NHP S1 C7 single NHP C7 C8 single NHP C7 H71 single NHP C7 H72 single NHP C8 C9 single NHP C8 H81 single NHP C8 H82 single NHP C9 C10 single NHP C9 H91 single NHP C9 H92 single NHP C10 P1 single NHP C10 H101 single NHP C10 H102 single NHP P1 O1 single NHP P1 O2 single NHP P1 O3 double NHP O1 HO1 single NHP O2 HO2 single # 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