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B75

Bonds
First atomSecond atomBond order typeDistance
(experimental model)
Distance
(ideal model)
Properties
CAXCBGdoub1.40Å1.39ÅAromatic
CAXCBEsing1.38Å1.39ÅAromatic
CAXHAXsing1.09Å1.08Å
CBGCBFsing1.41Å1.39ÅAromatic
CBGCATsing1.41Å1.39ÅAromatic
CATCAMdoub1.40Å1.39ÅAromatic
CATHATsing1.09Å1.08Å
CAMCALsing1.39Å1.39ÅAromatic
CAMHAMsing1.09Å1.08Å
CALCASdoub1.39Å1.39ÅAromatic
CALHALsing1.09Å1.08Å
CASCBFsing1.40Å1.39ÅAromatic
CASHASsing1.09Å1.08Å
CBFCAUdoub1.40Å1.39ÅAromatic
CAUCARsing1.40Å1.39ÅAromatic
CAUHAUsing1.09Å1.08Å
CARCBEdoub1.38Å1.39ÅAromatic
CARHARsing1.09Å1.08Å
CBESBKsing1.77Å1.75Å
SBKNAZsing1.72Å1.63Å
SBKOADdoub1.45Å1.50Å
SBKOACdoub1.45Å1.50Å
NAZCBBsing1.43Å1.33Å
NAZHNAZsing1.03Å1.00Å
CBBCAWdoub1.40Å1.39ÅAromatic
CBBCAOsing1.40Å1.39ÅAromatic
CAWCBDsing1.39Å1.39ÅAromatic
CAWHAWsing1.09Å1.08Å
CAOCAKdoub1.39Å1.39ÅAromatic
CAOHAOsing1.09Å1.08Å
CAKCAQsing1.39Å1.39ÅAromatic
CAKHAKsing1.09Å1.08Å
CAQCBDdoub1.39Å1.39ÅAromatic
CAQHAQsing1.09Å1.08Å
CBDCBCsing1.45Å1.39ÅAromatic
CBCCAPsing1.39Å1.39ÅAromatic
CBCCAVdoub1.39Å1.39ÅAromatic
CAVCBAsing1.39Å1.39ÅAromatic
CAVHAVsing1.09Å1.08Å
CAPCAJdoub1.39Å1.39ÅAromatic
CAPHAPsing1.09Å1.08Å
CAJCANsing1.39Å1.39ÅAromatic
CAJHAJsing1.09Å1.08Å
CANCBAdoub1.39Å1.39ÅAromatic
CANHANsing1.09Å1.08Å
CBACAYsing1.51Å1.53Å
CAYCBHsing1.55Å1.53Å
CAYHAY1sing1.10Å1.10Å
CAYHAY2sing1.10Å1.10Å
CBHOAEsing1.43Å1.43Å
CBHPBJsing1.85Å1.87Å
CBHPBIsing1.83Å1.87Å
PBIOAFdoub1.50Å1.61Å
PBIOAAsing1.62Å1.48Å
PBIOAGsing1.62Å1.61Å
OAGHOAGsing0.98Å0.95Å
OAAHOAAsing0.98Å0.95Å
PBJOAHdoub1.50Å1.61Å
PBJOAIsing1.62Å1.61Å
PBJOABsing1.62Å1.48Å
OAIHOAIsing0.98Å0.95Å
OABHOABsing0.98Å0.95Å
OAEHOAEsing0.97Å0.95Å
Angles
First atomSecond atomThird atomAngle
(experimental model)
Angle
(ideal model)
CBGCAXCBE120.1°119.8°
CBGCAXHAX120.0°119.9°
CAXCBGCBF120.0°119.3°
CAXCBGCAT120.1°121.5°
CBECAXHAX119.9°120.2°
CAXCBECAR119.9°121.7°
CAXCBESBK119.6°119.1°
CBFCBGCAT119.8°119.2°
CBGCBFCAS120.1°119.3°
CBGCBFCAU119.9°119.3°
CBGCATCAM120.0°120.7°
CBGCATHAT120.0°120.5°
CAMCATHAT120.0°118.8°
CATCAMCAL120.2°120.1°
CATCAMHAM119.9°119.9°
CALCAMHAM119.9°120.0°
CAMCALCAS119.8°120.0°
CAMCALHAL120.1°120.0°
CASCALHAL120.1°120.0°
CALCASCBF120.1°120.7°
CALCASHAS120.0°118.7°
CBFCASHAS120.0°120.6°
CASCBFCAU119.9°121.4°
CBFCAUCAR120.1°120.6°
CBFCAUHAU120.0°120.6°
CARCAUHAU119.9°118.8°
CAUCARCBE119.9°119.2°
CAUCARHAR120.1°119.3°
CBECARHAR120.0°121.5°
CARCBESBK119.9°119.2°
CBESBKNAZ111.1°101.9°
CBESBKOAD108.5°107.8°
CBESBKOAC109.3°106.8°
NAZSBKOAD108.7°110.0°
NAZSBKOAC109.7°109.0°
SBKNAZCBB120.2°118.8°
SBKNAZHNAZ106.0°115.5°
OADSBKOAC109.5°119.8°
CBBNAZHNAZ106.0°115.2°
NAZCBBCAW119.9°120.0°
NAZCBBCAO119.6°119.9°
CAWCBBCAO119.7°120.0°
CBBCAWCBD120.3°120.0°
CBBCAWHAW119.9°119.7°
CBBCAOCAK120.3°120.0°
CBBCAOHAO119.9°120.6°
CBDCAWHAW119.9°120.4°
CAWCBDCAQ119.8°120.0°
CAWCBDCBC119.9°120.0°
CAKCAOHAO119.8°119.4°
CAOCAKCAQ119.9°120.0°
CAOCAKHAK120.1°120.0°
CAQCAKHAK120.1°120.0°
CAKCAQCBD120.1°120.0°
CAKCAQHAQ120.0°119.1°
CBDCAQHAQ120.0°120.9°
CAQCBDCBC119.9°120.0°
CBDCBCCAP119.3°120.0°
CBDCBCCAV120.8°120.0°
CAPCBCCAV119.7°120.0°
CBCCAPCAJ120.1°120.0°
CBCCAPHAP119.9°120.8°
CBCCAVCBA120.3°119.4°
CBCCAVHAV119.8°120.4°
CBACAVHAV119.8°120.2°
CAVCBACAN119.5°121.2°
CAVCBACAY122.3°119.4°
CAJCAPHAP119.9°119.1°
CAPCAJCAN119.8°120.0°
CAPCAJHAJ120.1°120.0°
CANCAJHAJ120.1°120.0°
CAJCANCBA120.4°119.4°
CAJCANHAN119.8°119.6°
CBACANHAN119.8°121.1°
CANCBACAY118.0°119.4°
CBACAYCBH115.8°116.8°
CBACAYHAY1107.4°108.7°
CBACAYHAY2106.0°107.4°
CBHCAYHAY1107.4°108.4°
CBHCAYHAY2105.9°109.5°
CAYCBHOAE110.4°109.4°
CAYCBHPBJ110.3°107.2°
CAYCBHPBI108.3°113.5°
HAY1CAYHAY2114.6°105.5°
OAECBHPBJ109.5°100.9°
OAECBHPBI108.6°103.7°
CBHOAEHOAE109.5°108.1°
PBJCBHPBI109.6°120.9°
CBHPBJOAH105.9°114.7°
CBHPBJOAI105.5°102.9°
CBHPBJOAB112.8°104.0°
CBHPBIOAF106.7°115.5°
CBHPBIOAA112.4°103.8°
CBHPBIOAG105.7°103.3°
OAFPBIOAA112.6°114.4°
OAFPBIOAG106.9°115.3°
OAAPBIOAG112.0°103.0°
PBIOAAHOAA109.5°119.0°
PBIOAGHOAG109.5°118.9°
OAHPBJOAI107.5°115.3°
OAHPBJOAB112.2°115.0°
OAIPBJOAB112.4°103.3°
PBJOAIHOAI109.5°119.0°
PBJOABHOAB109.5°118.9°
Dihedrals
First atomSecond atomThird atomFourth atomTorsion
(experimental model)
Torsion
(ideal model)
CBGCAXCBEHAX180.0°180.0°
CAXCBGCBFCAT177.1°180.0°
CAXCBGCATCAM176.8°180.0°
CAXCBGCATHAT3.2°0.0°
CAXCBGCBFCAS176.9°180.0°
CAXCBGCBFCAU0.7°0.0°
CBGCAXCBECAR1.4°0.0°
CBGCAXCBESBK170.4°180.0°
CBECAXCBGCBF0.4°0.0°
CBECAXCBGCAT176.7°180.0°
CAXCBECARCAU1.2°0.0°
CAXCBECARSBK171.8°179.9°
CAXCBECARHAR178.8°180.0°
CAXCBESBKNAZ168.1°90.0°
CAXCBESBKOAD72.5°25.8°
CAXCBESBKOAC46.8°155.8°
HAXCAXCBGCBF179.6°180.0°
HAXCAXCBGCAT3.3°0.0°
HAXCAXCBECAR178.6°180.0°
HAXCAXCBESBK9.6°0.0°
CBFCBGCATCAM0.3°0.0°
CBFCBGCATHAT179.7°180.0°
CBGCBFCASCAL0.2°0.0°
CBGCBFCASCAU177.6°180.0°
CBGCBFCASHAS179.9°179.9°
CBGCBFCAUCAR0.9°0.0°
CBGCBFCAUHAU179.1°179.9°
CBGCATCAMHAT180.0°180.0°
CBGCATCAMCAL0.2°0.0°
CBGCATCAMHAM179.9°180.0°
CATCBGCBFCAS0.3°0.0°
CATCBGCBFCAU177.9°180.0°
CATCAMCALHAM180.0°179.9°
CATCAMCALCAS0.0°0.0°
CATCAMCALHAL180.0°180.0°
HATCATCAMCAL179.8°180.0°
HATCATCAMHAM0.2°0.1°
CAMCALCASHAL180.0°179.9°
CAMCALCASCBF0.0°0.0°
CAMCALCASHAS180.0°179.9°
HAMCAMCALCAS180.0°180.0°
HAMCAMCALHAL0.0°0.1°
CALCASCBFHAS180.0°179.9°
CALCASCBFCAU177.7°180.0°
HALCALCASCBF180.0°179.9°
HALCALCASHAS0.0°0.1°
CASCBFCAUCAR176.6°180.0°
CASCBFCAUHAU3.3°0.0°
HASCASCBFCAU2.3°0.1°
CBFCAUCARHAU180.0°180.0°
CBFCAUCARCBE0.0°0.0°
CBFCAUCARHAR180.0°180.0°
CAUCARCBEHAR180.0°180.0°
CAUCARCBESBK170.6°180.0°
HAUCAUCARCBE180.0°180.0°
HAUCAUCARHAR0.0°0.0°
CARCBESBKNAZ3.7°89.9°
CARCBESBKOAD115.7°154.3°
CARCBESBKOAC125.0°24.3°
HARCARCBESBK9.4°0.0°
CBESBKNAZOAD119.3°114.2°
CBESBKNAZOAC121.0°112.6°
CBESBKOADOAC119.2°122.3°
CBESBKNAZCBB174.0°53.2°
CBESBKNAZHNAZ66.0°89.9°
NAZSBKOADOAC119.9°127.4°
SBKNAZCBBHNAZ120.0°143.3°
SBKNAZCBBCAW167.1°120.0°
SBKNAZCBBCAO2.4°59.9°
OADSBKNAZCBB66.7°61.0°
OADSBKNAZHNAZ53.3°155.9°
OACSBKNAZCBB53.1°165.9°
OACSBKNAZHNAZ173.0°22.7°
NAZCBBCAWCAO169.5°179.9°
NAZCBBCAWCBD168.2°180.0°
NAZCBBCAWHAW11.8°0.0°
NAZCBBCAOCAK169.5°180.0°
NAZCBBCAOHAO10.5°0.1°
HNAZNAZCBBCAW47.1°23.3°
HNAZNAZCBBCAO122.4°156.8°
CBBCAWCBDHAW180.0°180.0°
CAWCBBCAOCAK0.1°0.0°
CAWCBBCAOHAO179.9°180.0°
CBBCAWCBDCAQ1.9°0.0°
CBBCAWCBDCBC170.5°180.0°
CAOCBBCAWCBD1.3°0.1°
CAOCBBCAWHAW178.7°179.9°
CBBCAOCAKHAO180.0°179.9°
CBBCAOCAKCAQ0.6°0.0°
CBBCAOCAKHAK179.4°180.0°
CAWCBDCAQCAK1.2°0.0°
CAWCBDCAQCBC172.4°179.9°
CAWCBDCAQHAQ178.8°180.0°
CAWCBDCBCCAP7.6°150.1°
CAWCBDCBCCAV167.6°29.9°
HAWCAWCBDCAQ178.1°180.0°
HAWCAWCBDCBC9.5°0.0°
CAOCAKCAQHAK180.0°180.0°
CAOCAKCAQCBD0.0°0.1°
CAOCAKCAQHAQ180.0°180.0°
HAOCAOCAKCAQ179.4°179.9°
HAOCAOCAKHAK0.6°0.1°
CAKCAQCBDHAQ180.0°179.9°
CAKCAQCBDCBC171.2°179.9°
HAKCAKCAQCBD180.0°180.0°
HAKCAKCAQHAQ0.0°0.0°
CAQCBDCBCCAP180.0°30.0°
CAQCBDCBCCAV4.7°150.0°
HAQCAQCBDCBC8.8°0.0°
CBDCBCCAPCAV175.3°180.0°
CBDCBCCAVCBA174.9°179.9°
CBDCBCCAVHAV5.1°0.1°
CBDCBCCAPCAJ175.3°180.0°
CBDCBCCAPHAP4.7°0.0°
CAPCBCCAVCBA0.4°0.0°
CAPCBCCAVHAV179.6°180.0°
CBCCAPCAJHAP180.0°180.0°
CBCCAPCAJCAN0.1°0.1°
CBCCAPCAJHAJ179.9°179.9°
CBCCAVCBAHAV180.0°180.0°
CAVCBCCAPCAJ0.0°0.0°
CAVCBCCAPHAP180.0°180.0°
CBCCAVCBACAN0.6°0.1°
CBCCAVCBACAY175.0°180.0°
CAVCBACANCAJ0.4°0.1°
CAVCBACANCAY175.7°179.9°
CAVCBACANHAN179.5°179.9°
CAVCBACAYCBH23.7°90.0°
CAVCBACAYHAY196.4°33.0°
CAVCBACAYHAY2140.8°146.7°
HAVCAVCBACAN179.4°179.9°
HAVCAVCBACAY5.0°0.0°
CAPCAJCANHAJ180.0°180.0°
CAPCAJCANCBA0.1°0.1°
CAPCAJCANHAN179.9°179.9°
HAPCAPCAJCAN179.9°180.0°
HAPCAPCAJHAJ0.1°0.1°
CAJCANCBAHAN180.0°179.8°
CAJCANCBACAY175.3°180.0°
HAJCAJCANCBA179.9°179.9°
HAJCAJCANHAN0.1°0.1°
CANCBACAYCBH160.7°89.9°
CANCBACAYHAY179.2°147.1°
CANCBACAYHAY243.6°33.4°
HANCANCBACAY4.7°0.2°
CBACAYCBHHAY1120.0°123.2°
CBACAYCBHHAY2117.1°122.3°
CBACAYHAY1HAY2117.4°114.9°
CBACAYCBHOAE57.9°60.0°
CBACAYCBHPBJ63.3°168.6°
CBACAYCBHPBI176.7°55.3°
CBHCAYHAY1HAY2117.4°117.2°
CAYCBHOAEPBJ121.7°112.7°
CAYCBHOAEPBI118.6°121.4°
CAYCBHPBJPBI119.2°132.2°
CAYCBHPBIOAF57.6°60.0°
CAYCBHPBIOAA66.3°174.0°
CAYCBHPBIOAG171.2°66.8°
CAYCBHPBJOAH19.0°60.0°
CAYCBHPBJOAI94.8°66.0°
CAYCBHPBJOAB142.2°173.5°
CAYCBHOAEHOAE168.6°72.0°
HAY1CAYCBHOAE62.1°176.8°
HAY1CAYCBHPBJ176.7°68.2°
HAY1CAYCBHPBI56.7°67.9°
HAY2CAYCBHOAE175.1°62.2°
HAY2CAYCBHPBJ53.8°46.3°
HAY2CAYCBHPBI66.2°177.5°
OAECBHPBJPBI119.0°113.3°
OAECBHPBIOAF177.6°58.6°
OAECBHPBIOAA53.7°67.4°
OAECBHPBIOAG68.8°174.6°
OAECBHPBJOAH140.8°54.5°
OAECBHPBJOAI26.9°179.6°
OAECBHPBJOAB96.1°72.1°
PBJCBHPBIOAF62.8°170.5°
PBJCBHPBIOAA173.3°44.5°
PBJCBHPBIOAG50.8°62.7°
CBHPBJOAHOAI112.4°119.2°
CBHPBJOAHOAB123.5°120.6°
CBHPBJOAIOAB123.3°108.0°
CBHPBJOAIHOAI104.9°177.3°
CBHPBJOABHOAB100.2°178.0°
PBJCBHOAEHOAE69.7°175.2°
CBHPBIOAFOAA123.7°120.4°
CBHPBIOAFOAG112.8°120.5°
CBHPBIOAAOAG118.9°107.4°
CBHPBIOAGHOAG33.1°177.6°
CBHPBIOAAHOAA133.7°178.0°
PBICBHPBJOAH100.2°167.8°
PBICBHPBJOAI145.9°66.3°
PBICBHPBJOAB22.9°41.3°
PBICBHOAEHOAE50.0°49.4°
OAFPBIOAAOAG120.6°125.9°
OAFPBIOAGHOAG80.3°50.7°
OAFPBIOAAHOAA105.8°51.3°
OAAPBIOAGHOAG155.9°74.6°
OAGPBIOAAHOAA14.8°74.6°
OAHPBJOAIOAB124.0°126.4°
OAHPBJOAIHOAI142.4°51.7°
OAHPBJOABHOAB19.4°51.7°
OAIPBJOABHOAB140.7°74.8°
OABPBJOAIHOAI18.4°74.6°

223790

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