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E11

Bonds
First atomSecond atomBond order typeDistance
(experimental model)
Distance
(ideal model)
Properties
C6N1doub1.32Å1.34ÅAromatic
N1C2sing1.33Å1.34ÅAromatic
N3C2doub1.32Å1.34ÅAromatic
C2NANsing1.38Å1.33Å
C4N3sing1.34Å1.34ÅAromatic
CACC4doub1.40Å1.39ÅAromatic
C5C4sing1.42Å1.39ÅAromatic
CAFC5doub1.40Å1.39ÅAromatic
C5C6sing1.42Å1.39ÅAromatic
NAMC6sing1.38Å1.33Å
CADCACsing1.38Å1.39ÅAromatic
CACHACsing1.08Å1.08Å
OALCADsing1.36Å1.36Å
CAECADdoub1.40Å1.39ÅAromatic
OAKCAEsing1.36Å1.36Å
CAECAFsing1.37Å1.39ÅAromatic
CAFHAFsing1.08Å1.08Å
OAKCBJsing1.43Å1.43Å
CBIOALsing1.43Å1.43Å
NAMCAVsing1.47Å1.47Å
NAMHNAMsing0.97Å1.00Å
NANCAOsing1.46Å1.47Å
NANHNANsing0.97Å1.00Å
CAOCAPsing1.53Å1.53Å
CAOHAOsing1.09Å1.10Å
CAOHAOAsing1.09Å1.10Å
CAQCAPsing1.53Å1.53Å
CAPHAPsing1.09Å1.10Å
CAPHAPAsing1.09Å1.10Å
CAQNARsing1.47Å1.47Å
CAQHAQsing1.09Å1.10Å
CAQHAQAsing1.09Å1.10Å
CASNARsing1.47Å1.47Å
CAUNARsing1.47Å1.47Å
CASHASsing1.09Å1.10Å
CASHASAsing1.09Å1.10Å
CASHASBsing1.09Å1.10Å
CAUHAUsing1.09Å1.10Å
CAUHAUAsing1.09Å1.10Å
CAUHAUBsing1.09Å1.10Å
CAWCAVsing1.53Å1.53Å
CAVCBAsing1.53Å1.53Å
CAVHAVsing1.09Å1.10Å
CAWCAXsing1.53Å1.53Å
CAWHAWsing1.09Å1.10Å
CAWHAWAsing1.09Å1.10Å
CAXNAYsing1.47Å1.47Å
CAXHAXsing1.09Å1.10Å
CAXHAXAsing1.09Å1.10Å
NAYCAZsing1.47Å1.47Å
NAYCBBsing1.47Å1.47Å
CBACAZsing1.53Å1.53Å
CAZHAZsing1.09Å1.10Å
CAZHAZAsing1.09Å1.10Å
CBAHBAsing1.09Å1.10Å
CBAHBAAsing1.09Å1.10Å
CBBCBCsing1.51Å1.53Å
CBBHBBsing1.09Å1.10Å
CBBHBBAsing1.09Å1.10Å
CBHCBCdoub1.38Å1.39ÅAromatic
CBCCBDsing1.38Å1.39ÅAromatic
CBDCBEdoub1.38Å1.39ÅAromatic
CBDHBDsing1.08Å1.08Å
CBFCBEsing1.38Å1.39ÅAromatic
CBEHBEsing1.08Å1.08Å
CBGCBFdoub1.38Å1.39ÅAromatic
CBFHBFsing1.08Å1.08Å
CBHCBGsing1.38Å1.39ÅAromatic
CBGHBGsing1.08Å1.08Å
CBHHBHsing1.08Å1.08Å
CBIHBIsing1.09Å1.10Å
CBIHBIAsing1.09Å1.10Å
CBIHBIBsing1.09Å1.10Å
CBJHBJsing1.09Å1.10Å
CBJHBJAsing1.09Å1.10Å
CBJHBJBsing1.09Å1.10Å
Angles
First atomSecond atomThird atomAngle
(experimental model)
Angle
(ideal model)
C6N1C2120.8°121.4°
N1C6C5119.5°118.4°
N1C6NAM120.0°120.8°
N1C2N3120.8°122.7°
N1C2NAN119.1°118.6°
N3C2NAN119.8°118.6°
C2N3C4120.8°120.4°
C2NANCAO119.8°120.0°
C2NANHNAN106.2°120.0°
N3C4CAC120.9°121.7°
N3C4C5119.5°118.8°
CACC4C5119.6°119.5°
C4CACCAD120.1°119.5°
C4CACHAC119.9°120.3°
C4C5CAF120.4°119.9°
C4C5C6118.5°118.3°
CAFC5C6121.1°121.9°
C5CAFCAE119.9°119.7°
C5CAFHAF120.1°120.1°
C5C6NAM120.4°120.8°
C6NAMCAV120.0°120.0°
C6NAMHNAM106.1°120.0°
CADCACHAC119.9°120.2°
CACCADOAL121.2°119.6°
CACCADCAE120.3°120.7°
OALCADCAE118.5°119.6°
CADOALCBI111.7°117.0°
CADCAEOAK119.2°119.7°
CADCAECAF119.7°120.7°
OAKCAECAF121.0°119.6°
CAEOAKCBJ111.7°117.0°
CAECAFHAF120.0°120.1°
OAKCBJHBJ109.5°109.5°
OAKCBJHBJA109.5°109.4°
OAKCBJHBJB109.5°109.4°
OALCBIHBI109.5°109.5°
OALCBIHBIA109.4°109.5°
OALCBIHBIB109.5°109.4°
CAVNAMHNAM106.1°120.0°
NAMCAVCAW110.2°109.5°
NAMCAVCBA109.9°109.5°
NAMCAVHAV108.7°109.6°
CAONANHNAN106.2°120.0°
NANCAOCAP107.9°109.5°
NANCAOHAO110.0°109.5°
NANCAOHAOA110.0°109.5°
CAPCAOHAO110.0°109.5°
CAPCAOHAOA110.0°109.5°
CAOCAPCAQ110.7°109.5°
CAOCAPHAP109.0°109.5°
CAOCAPHAPA109.0°109.5°
HAOCAOHAOA109.0°109.5°
CAQCAPHAP109.1°109.4°
CAQCAPHAPA109.1°109.4°
CAPCAQNAR110.0°109.4°
CAPCAQHAQ109.3°109.5°
CAPCAQHAQA109.3°109.5°
HAPCAPHAPA109.9°109.5°
NARCAQHAQ109.3°109.5°
NARCAQHAQA109.3°109.4°
CAQNARCAS109.4°111.0°
CAQNARCAU110.1°111.1°
HAQCAQHAQA109.6°109.5°
CASNARCAU109.3°111.0°
NARCASHAS109.5°109.4°
NARCASHASA109.5°109.5°
NARCASHASB109.5°109.5°
NARCAUHAU109.5°109.5°
NARCAUHAUA109.4°109.5°
NARCAUHAUB109.5°109.5°
HASCASHASA109.5°109.5°
HASCASHASB109.5°109.5°
HASACASHASB109.5°109.5°
HAUCAUHAUA109.5°109.5°
HAUCAUHAUB109.5°109.4°
HAUACAUHAUB109.5°109.5°
CAWCAVCBA109.5°109.2°
CAWCAVHAV109.1°109.6°
CAVCAWCAX110.7°109.3°
CAVCAWHAW109.1°109.5°
CAVCAWHAWA109.1°109.5°
CBACAVHAV109.4°109.5°
CAVCBACAZ110.4°109.3°
CAVCBAHBA109.1°109.5°
CAVCBAHBAA109.2°109.5°
CAXCAWHAW109.1°109.5°
CAXCAWHAWA109.1°109.5°
CAWCAXNAY109.5°109.6°
CAWCAXHAX109.5°109.5°
CAWCAXHAXA109.5°109.5°
HAWCAWHAWA109.9°109.5°
NAYCAXHAX109.5°109.5°
NAYCAXHAXA109.5°109.4°
CAXNAYCAZ109.9°111.2°
CAXNAYCBB109.2°111.0°
HAXCAXHAXA109.5°109.4°
CAZNAYCBB110.2°111.0°
NAYCAZCBA109.4°109.6°
NAYCAZHAZ109.5°109.5°
NAYCAZHAZA109.5°109.4°
NAYCBBCBC110.4°109.5°
NAYCBBHBB109.2°109.5°
NAYCBBHBBA109.1°109.4°
CBACAZHAZ109.5°109.5°
CBACAZHAZA109.5°109.5°
CAZCBAHBA109.2°109.6°
CAZCBAHBAA109.2°109.5°
HAZCAZHAZA109.4°109.4°
HBACBAHBAA109.8°109.5°
CBCCBBHBB109.1°109.5°
CBCCBBHBBA109.1°109.5°
CBBCBCCBH120.3°120.0°
CBBCBCCBD119.8°120.0°
HBBCBBHBBA109.8°109.5°
CBHCBCCBD119.8°120.0°
CBCCBHCBG119.9°120.0°
CBCCBHHBH120.0°120.0°
CBCCBDCBE120.2°120.0°
CBCCBDHBD119.9°120.0°
CBECBDHBD119.9°120.0°
CBDCBECBF119.9°120.0°
CBDCBEHBE120.1°120.0°
CBFCBEHBE120.0°120.0°
CBECBFCBG119.9°120.0°
CBECBFHBF120.0°120.0°
CBGCBFHBF120.0°120.0°
CBFCBGCBH120.2°120.0°
CBFCBGHBG119.9°120.0°
CBHCBGHBG119.9°120.0°
CBGCBHHBH120.0°120.0°
HBICBIHBIA109.5°109.5°
HBICBIHBIB109.5°109.5°
HBIACBIHBIB109.5°109.4°
HBJCBJHBJA109.4°109.5°
HBJCBJHBJB109.5°109.5°
HBJACBJHBJB109.5°109.4°
Dihedrals
First atomSecond atomThird atomFourth atomTorsion
(experimental model)
Torsion
(ideal model)
C6N1C2N30.7°0.0°
C6N1C2NAN173.4°180.0°
N1C6C5C40.4°0.0°
N1C6C5CAF179.5°180.0°
N1C6C5NAM177.7°180.0°
N1C6NAMCAV0.6°0.1°
N1C6NAMHNAM120.6°180.0°
N1C2N3NAN174.0°180.0°
N1C2N3C40.4°0.0°
C2N1C6C50.2°0.0°
C2N1C6NAM178.0°180.0°
N1C2NANCAO172.9°180.0°
N1C2NANHNAN67.1°0.1°
C2N3C4CAC179.7°180.0°
C2N3C4C50.3°0.0°
N3C2NANCAO1.2°0.0°
N3C2NANHNAN118.8°180.0°
NANC2N3C4173.6°180.0°
C2NANCAOHNAN120.0°179.9°
C2NANCAOCAP141.1°180.0°
C2NANCAOHAO21.1°60.0°
C2NANCAOHAOA98.9°60.0°
N3C4CACC5180.0°180.0°
N3C4C5CAF179.3°180.0°
N3C4C5C60.7°0.0°
N3C4CACCAD179.6°180.0°
N3C4CACHAC0.4°0.0°
CACC4C5CAF0.8°0.0°
CACC4C5C6179.3°180.0°
C4CACCADHAC180.0°180.0°
C4CACCADOAL177.0°180.0°
C4CACCADCAE0.4°0.1°
C4C5CAFC6179.9°180.0°
C4C5C6NAM177.3°180.0°
C5C4CACCAD0.5°0.0°
C5C4CACHAC179.5°180.0°
C4C5CAFCAE0.2°0.1°
C4C5CAFHAF179.9°180.0°
CAFC5C6NAM2.8°0.0°
C5CAFCAECAD0.7°0.1°
C5CAFCAEOAK175.3°179.9°
C5CAFCAEHAF180.0°179.9°
C6C5CAFCAE179.9°179.9°
C6C5CAFHAF0.1°0.0°
C5C6NAMCAV177.1°180.0°
C5C6NAMHNAM57.2°0.0°
C6NAMCAVHNAM120.0°180.0°
C6NAMCAVCAW109.7°85.3°
C6NAMCAVCBA129.6°155.0°
C6NAMCAVHAV9.9°34.9°
CACCADOALCAE177.4°179.9°
CACCADCAEOAK175.0°179.9°
CACCADCAECAF1.0°0.1°
CACCADOALCBI31.2°0.0°
HACCACCADOAL3.1°0.0°
HACCACCADCAE179.6°180.0°
OALCADCAEOAK7.5°0.0°
OALCADCAECAF176.4°180.0°
CADOALCBIHBI180.0°180.0°
CADOALCBIHBIA60.0°59.9°
CADOALCBIHBIB60.0°60.0°
CADCAEOAKCAF176.0°180.0°
CADCAECAFHAF179.2°180.0°
CADCAEOAKCBJ149.3°179.9°
CAECADOALCBI151.4°179.9°
OAKCAECAFHAF4.8°0.0°
CAEOAKCBJHBJ180.0°60.0°
CAEOAKCBJHBJA60.0°60.1°
CAEOAKCBJHBJB60.0°180.0°
CAFCAEOAKCBJ34.7°0.0°
OAKCBJHBJHBJA120.0°120.0°
OAKCBJHBJHBJB120.0°120.0°
OAKCBJHBJAHBJB120.0°119.9°
OALCBIHBIHBIA120.0°120.1°
OALCBIHBIHBIB120.0°120.0°
OALCBIHBIAHBIB120.0°119.9°
NAMCAVCAWCBA121.0°119.9°
NAMCAVCAWHAV119.3°120.2°
NAMCAVCBAHAV119.3°120.1°
NAMCAVCAWCAX175.0°177.5°
NAMCAVCAWHAW55.0°57.6°
NAMCAVCAWHAWA65.0°62.5°
NAMCAVCBACAZ175.6°177.5°
NAMCAVCBAHBA64.4°62.5°
NAMCAVCBAHBAA55.6°57.6°
HNAMNAMCAVCAW130.3°94.7°
HNAMNAMCAVCBA9.6°25.0°
HNAMNAMCAVHAV110.1°145.1°
NANCAOCAPHAO120.0°120.0°
NANCAOCAPHAOA120.0°120.0°
NANCAOHAOHAOA120.6°120.0°
NANCAOCAPCAQ51.0°180.0°
NANCAOCAPHAP171.0°60.0°
NANCAOCAPHAPA69.0°60.0°
HNANNANCAOCAP98.9°0.0°
HNANNANCAOHAO141.1°120.0°
HNANNANCAOHAOA21.1°120.0°
CAPCAOHAOHAOA120.7°120.0°
CAOCAPCAQHAP120.0°120.0°
CAOCAPCAQHAPA120.0°120.0°
CAOCAPHAPHAPA119.5°120.0°
CAOCAPCAQNAR168.6°180.0°
CAOCAPCAQHAQ48.5°60.0°
CAOCAPCAQHAQA71.4°60.1°
HAOCAOCAPCAQ69.0°60.0°
HAOCAOCAPHAP51.0°180.0°
HAOCAOCAPHAPA171.0°60.0°
HAOACAOCAPCAQ171.0°60.0°
HAOACAOCAPHAP69.0°60.0°
HAOACAOCAPHAPA51.0°180.0°
CAQCAPHAPHAPA119.5°120.0°
CAPCAQNARHAQ120.0°120.0°
CAPCAQNARHAQA120.0°119.9°
CAPCAQHAQHAQA119.8°120.0°
CAPCAQNARCAS166.4°170.0°
CAPCAQNARCAU73.6°66.0°
HAPCAPCAQNAR71.5°60.0°
HAPCAPCAQHAQ168.5°180.0°
HAPCAPCAQHAQA48.5°60.0°
HAPACAPCAQNAR48.6°60.0°
HAPACAPCAQHAQ71.4°60.0°
HAPACAPCAQHAQA168.6°180.0°
NARCAQHAQHAQA119.8°120.0°
CAQNARCASCAU120.6°124.0°
CAQNARCASHAS180.0°60.0°
CAQNARCASHASA60.0°180.0°
CAQNARCASHASB60.0°59.9°
CAQNARCAUHAU180.0°60.0°
CAQNARCAUHAUA60.0°180.0°
CAQNARCAUHAUB60.0°60.0°
HAQCAQNARCAS46.3°50.0°
HAQCAQNARCAU166.4°174.0°
HAQACAQNARCAS73.6°70.1°
HAQACAQNARCAU46.5°53.9°
NARCASHASHASA120.0°120.0°
NARCASHASHASB120.0°119.9°
NARCASHASAHASB120.0°120.0°
CASNARCAUHAU59.8°176.0°
CASNARCAUHAUA60.2°56.0°
CASNARCAUHAUB179.8°64.0°
CAUNARCASHAS59.4°64.0°
CAUNARCASHASA179.4°56.0°
CAUNARCASHASB60.6°176.1°
NARCAUHAUHAUA120.0°120.1°
NARCAUHAUHAUB120.0°120.0°
NARCAUHAUAHAUB120.0°120.0°
HASCASHASAHASB120.0°120.0°
HAUCAUHAUAHAUB120.0°120.0°
CAWCAVCBAHAV119.5°119.9°
CAVCAWCAXHAW120.0°119.9°
CAVCAWCAXHAWA120.0°120.0°
CAVCAWHAWHAWA119.5°120.1°
CAVCAWCAXNAY58.4°59.2°
CAVCAWCAXHAX178.4°179.2°
CAVCAWCAXHAXA61.6°60.9°
CAWCAVCBACAZ54.4°57.6°
CAWCAVCBAHBA174.4°177.6°
CAWCAVCBAHBAA65.6°62.3°
CBACAVCAWCAX54.0°57.6°
CBACAVCAWHAW66.0°62.3°
CBACAVCAWHAWA174.0°177.6°
CAVCBACAZNAY59.3°59.1°
CAVCBACAZHBA120.0°120.0°
CAVCBACAZHBAA120.0°119.9°
CAVCBACAZHAZ179.3°179.2°
CAVCBACAZHAZA60.7°60.9°
CAVCBAHBAHBAA119.6°120.0°
HAVCAVCAWCAX65.7°62.3°
HAVCAVCAWHAW174.3°177.8°
HAVCAVCAWHAWA54.3°57.7°
HAVCAVCBACAZ65.1°62.3°
HAVCAVCBAHBA54.8°57.7°
HAVCAVCBAHBAA174.8°177.7°
CAXCAWHAWHAWA119.5°120.1°
CAWCAXNAYHAX120.0°120.0°
CAWCAXNAYHAXA120.0°120.0°
CAWCAXHAXHAXA120.0°120.0°
CAWCAXNAYCAZ63.2°61.7°
CAWCAXNAYCBB175.8°174.2°
HAWCAWCAXNAY61.6°60.8°
HAWCAWCAXHAX58.4°59.3°
HAWCAWCAXHAXA178.4°179.2°
HAWACAWCAXNAY178.4°179.2°
HAWACAWCAXHAX61.6°60.8°
HAWACAWCAXHAXA58.4°59.1°
NAYCAXHAXHAXA120.0°119.9°
CAXNAYCAZCBB120.4°124.1°
CAXNAYCAZCBA63.6°61.7°
CAXNAYCAZHAZ176.4°178.2°
CAXNAYCAZHAZA56.4°58.3°
CAXNAYCBBCBC175.7°170.0°
CAXNAYCBBHBB55.7°50.0°
CAXNAYCBBHBBA64.3°70.0°
HAXCAXNAYCAZ176.9°178.3°
HAXCAXNAYCBB55.8°54.1°
HAXACAXNAYCAZ56.8°58.3°
HAXACAXNAYCBB64.2°65.8°
NAYCAZCBAHAZ120.0°120.1°
NAYCAZCBAHAZA120.0°120.0°
NAYCAZHAZHAZA120.1°119.9°
NAYCAZCBAHBA179.3°179.1°
NAYCAZCBAHBAA60.7°60.8°
CAZNAYCBBCBC63.5°65.8°
CAZNAYCBBHBB176.6°174.2°
CAZNAYCBBHBBA56.5°54.2°
CBBNAYCAZCBA175.9°174.2°
CBBNAYCAZHAZ55.9°54.1°
CBBNAYCAZHAZA64.1°65.8°
NAYCBBCBCHBB120.0°120.0°
NAYCBBCBCHBBA120.0°120.0°
NAYCBBHBBHBBA119.6°120.0°
NAYCBBCBCCBH47.2°90.3°
NAYCBBCBCCBD131.9°90.0°
CBACAZHAZHAZA120.0°120.0°
CAZCBAHBAHBAA119.6°120.1°
HAZCAZCBAHBA60.8°60.8°
HAZCAZCBAHBAA59.2°59.3°
HAZACAZCBAHBA59.2°59.1°
HAZACAZCBAHBAA179.2°179.2°
CBCCBBHBBHBBA119.6°120.0°
CBBCBCCBHCBD179.2°179.6°
CBBCBCCBDCBE179.0°180.0°
CBBCBCCBDHBD1.0°0.1°
CBBCBCCBHCBG179.0°179.7°
CBBCBCCBHHBH1.0°0.1°
HBBCBBCBCCBH72.8°149.7°
HBBCBBCBCCBD108.1°30.0°
HBBACBBCBCCBH167.2°29.7°
HBBACBBCBCCBD12.0°150.0°
CBHCBCCBDCBE0.2°0.4°
CBHCBCCBDHBD179.8°179.7°
CBCCBHCBGCBF0.1°0.6°
CBCCBHCBGHBH180.0°179.7°
CBCCBHCBGHBG179.9°179.7°
CBCCBDCBEHBD180.0°179.9°
CBCCBDCBECBF0.0°0.0°
CBCCBDCBEHBE180.0°180.0°
CBDCBCCBHCBG0.2°0.6°
CBDCBCCBHHBH179.8°179.7°
CBDCBECBFHBE180.0°180.0°
CBDCBECBFCBG0.1°0.0°
CBDCBECBFHBF179.9°180.0°
HBDCBDCBECBF180.0°180.0°
HBDCBDCBEHBE0.0°0.0°
CBECBFCBGHBF180.0°180.0°
CBECBFCBGCBH0.0°0.3°
CBECBFCBGHBG180.0°180.0°
HBECBECBFCBG179.9°180.0°
HBECBECBFHBF0.1°0.0°
CBFCBGCBHHBG180.0°179.7°
CBFCBGCBHHBH179.9°179.7°
HBFCBFCBGCBH180.0°179.7°
HBFCBFCBGHBG0.0°0.0°
HBGCBGCBHHBH0.1°0.0°
HBICBIHBIAHBIB120.0°120.0°
HBJCBJHBJAHBJB120.0°120.0°

222415

PDB entries from 2024-07-10

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