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0F2

Bonds
First atomSecond atomBond order typeDistance
(experimental model)
Distance
(ideal model)
Properties
CAZCAYdoub1.33Å1.34ÅAromatic
CAZS1sing1.76Å1.69ÅAromatic
CAYCAXsing1.40Å1.35ÅAromatic
CAXNAVsing1.39Å1.34ÅAromatic
CAXCAWdoub1.38Å1.39ÅAromatic
S1CAWsing1.76Å1.68ÅAromatic
NAVNAUsing1.40Å1.24ÅAromatic
CAWCATsing1.42Å1.38ÅAromatic
OAPCAQsing1.43Å1.45Å
OAPCAOsing1.43Å1.45Å
CAQCARsing1.53Å1.54Å
NAUCATdoub1.31Å1.33ÅAromatic
CATCAHsing1.48Å1.40Å
CAOCANsing1.53Å1.54Å
CARNAMsing1.47Å1.48Å
CAHCAIdoub1.36Å1.34ÅAromatic
CAHNAGsing1.38Å1.33ÅAromatic
CAICAEsing1.46Å1.33ÅAromatic
CANNAMsing1.47Å1.48Å
NAMCALsing1.47Å1.47Å
NAGCAFsing1.38Å1.33ÅAromatic
CAECAFdoub1.41Å1.39ÅAromatic
CAECADsing1.40Å1.40ÅAromatic
CALCAKsing1.53Å1.53Å
OAJCAKsing1.43Å1.44Å
OAJCADsing1.36Å1.36Å
CAFCACsing1.39Å1.40ÅAromatic
CADCAAdoub1.38Å1.40ÅAromatic
CACCABdoub1.38Å1.40ÅAromatic
CAACABsing1.39Å1.40ÅAromatic
CABCASsing1.51Å1.54Å
CBECBCsing1.53Å1.53Å
CASCBCsing1.53Å1.54Å
CASOBFsing1.43Å1.44Å
CASCBBsing1.53Å1.53Å
CBBCBDsing1.53Å1.53Å
CANH1sing1.09Å1.10Å
CANH2sing1.09Å1.10Å
CAOH3sing1.09Å1.10Å
CAOH4sing1.09Å1.10Å
CAQH5sing1.09Å1.10Å
CAQH6sing1.09Å1.10Å
CARH7sing1.09Å1.10Å
CARH8sing1.09Å1.10Å
CALH10sing1.09Å1.10Å
CALH11sing1.09Å1.10Å
CAKH12sing1.09Å1.10Å
CAKH13sing1.09Å1.10Å
CAAH14sing1.08Å1.08Å
CBBH15sing1.09Å1.10Å
CBBH16sing1.09Å1.10Å
CBDH17sing1.09Å1.10Å
CBDH18sing1.09Å1.10Å
CBDH19sing1.09Å1.10Å
CBCH20sing1.09Å1.10Å
CBCH21sing1.09Å1.10Å
CBEH22sing1.09Å1.10Å
CBEH23sing1.09Å1.10Å
CBEH24sing1.09Å1.10Å
OBFH25sing0.97Å0.95Å
CACH26sing1.08Å1.08Å
NAGH27sing0.97Å1.00Å
CAIH28sing1.08Å1.08Å
CAZH29sing1.08Å1.08Å
CAYH30sing1.08Å1.08Å
NAVH31sing0.97Å1.00Å
Angles
First atomSecond atomThird atomAngle
(experimental model)
Angle
(ideal model)
CAYCAZS1107.0°110.4°
CAZCAYCAX116.5°115.6°
CAYCAZH29126.5°124.8°
CAZCAYH30121.7°122.2°
CAZS1CAW96.1°91.4°
S1CAZH29126.5°124.8°
CAYCAXNAV141.4°140.3°
CAYCAXCAW113.4°113.1°
CAXCAYH30121.7°122.3°
NAVCAXCAW105.2°106.6°
CAXNAVNAU112.1°108.2°
CAXNAVH31123.9°125.9°
CAXCAWS1107.0°109.5°
CAXCAWCAT105.4°107.8°
S1CAWCAT147.6°142.7°
NAVNAUCAT110.5°109.1°
NAUNAVH31123.9°125.9°
CAWCATNAU106.7°108.3°
CAWCATCAH125.0°125.9°
CAQOAPCAO111.5°113.7°
OAPCAQCAR109.6°109.3°
OAPCAQH5109.4°109.5°
OAPCAQH6109.4°109.5°
OAPCAOCAN110.2°109.2°
OAPCAOH3109.3°109.5°
OAPCAOH4109.3°109.6°
CAQCARNAM109.6°109.2°
CARCAQH5109.4°109.5°
CARCAQH6109.4°109.5°
CAQCARH7109.4°109.5°
CAQCARH8109.4°109.5°
NAUCATCAH128.2°125.8°
CATCAHCAI127.0°125.3°
CATCAHNAG124.5°125.2°
CAOCANNAM109.6°109.3°
CAOCANH1109.4°109.5°
CAOCANH2109.4°109.5°
CANCAOH3109.3°109.5°
CANCAOH4109.3°109.5°
CARNAMCAN110.5°110.8°
CARNAMCAL110.2°111.0°
NAMCARH7109.4°109.5°
NAMCARH8109.4°109.5°
CAICAHNAG108.5°109.6°
CAHCAICAE108.6°106.9°
CAHCAIH28125.7°126.5°
CAHNAGCAF109.0°109.7°
CAHNAGH27125.5°125.1°
CAICAECAF107.0°106.4°
CAICAECAD133.0°133.7°
CAECAIH28125.7°126.6°
CANNAMCAL109.4°111.0°
NAMCANH1109.4°109.5°
NAMCANH2109.4°109.5°
NAMCALCAK110.0°109.4°
NAMCALH10109.3°109.5°
NAMCALH11109.3°109.4°
NAGCAFCAE106.9°107.4°
NAGCAFCAC132.7°133.1°
CAFNAGH27125.5°125.2°
CAFCAECAD120.0°119.9°
CAECAFCAC120.4°119.4°
CAECADOAJ119.7°120.2°
CAECADCAA119.6°119.6°
CALCAKOAJ108.0°109.5°
CAKCALH10109.3°109.4°
CAKCALH11109.3°109.5°
CALCAKH12109.9°109.5°
CALCAKH13109.8°109.4°
CAKOAJCAD113.2°117.0°
OAJCAKH12109.8°109.5°
OAJCAKH13109.8°109.5°
OAJCADCAA120.6°120.2°
CAFCACCAB120.1°120.1°
CAFCACH26120.0°119.9°
CADCAACAB120.6°120.3°
CADCAAH14119.7°119.9°
CACCABCAA119.3°120.7°
CACCABCAS120.1°119.6°
CABCACH26120.0°120.0°
CAACABCAS120.6°119.7°
CABCAAH14119.7°119.8°
CABCASCBC110.5°109.5°
CABCASOBF110.8°109.5°
CABCASCBB107.9°109.4°
CBECBCCAS111.8°109.5°
CBECBCH20108.9°109.5°
CBECBCH21108.9°109.5°
CBCCBEH22109.5°109.4°
CBCCBEH23109.5°109.5°
CBCCBEH24109.5°109.5°
CBCCASOBF109.3°109.5°
CBCCASCBB109.3°109.5°
CASCBCH20108.9°109.5°
CASCBCH21108.9°109.5°
OBFCASCBB109.1°109.5°
CASOBFH25109.5°113.9°
CASCBBCBD112.2°109.5°
CASCBBH15108.8°109.5°
CASCBBH16108.8°109.5°
CBDCBBH15108.8°109.5°
CBDCBBH16108.8°109.5°
CBBCBDH17109.5°109.5°
CBBCBDH18109.5°109.5°
CBBCBDH19109.5°109.5°
H1CANH2109.5°109.5°
H3CAOH4109.5°109.5°
H5CAQH6109.5°109.5°
H7CARH8109.5°109.6°
H10CALH11109.5°109.5°
H12CAKH13109.5°109.4°
H15CBBH16109.5°109.5°
H17CBDH18109.4°109.5°
H17CBDH19109.5°109.5°
H18CBDH19109.5°109.5°
H20CBCH21109.5°109.4°
H22CBEH23109.5°109.5°
H22CBEH24109.5°109.4°
H23CBEH24109.5°109.5°
Dihedrals
First atomSecond atomThird atomFourth atomTorsion
(experimental model)
Torsion
(ideal model)
CAYCAZS1H29180.0°180.0°
CAZCAYCAXH30180.0°180.0°
CAZCAYCAXNAV178.6°180.0°
CAZCAYCAXCAW0.5°0.0°
CAYCAZS1CAW0.1°0.0°
S1CAZCAYCAX0.2°0.0°
CAZS1CAWCAX0.4°0.0°
CAZS1CAWCAT179.1°180.0°
S1CAZCAYH30179.8°180.0°
CAYCAXNAVCAW178.2°180.0°
CAYCAXCAWS10.5°0.0°
CAYCAXNAVNAU179.2°179.8°
CAYCAXCAWCAT179.9°180.0°
CAXCAYCAZH29179.8°180.0°
CAYCAXNAVH310.8°0.0°
NAVCAXCAWS1179.3°180.0°
CAXNAVNAUH31180.0°179.7°
NAVCAXCAWCAT1.4°0.0°
CAXNAVNAUCAT0.2°0.4°
NAVCAXCAYH301.4°0.0°
CAXCAWS1CAT178.8°180.0°
CAWCAXNAVNAU1.0°0.2°
CAXCAWCATNAU1.3°0.2°
CAXCAWCATCAH179.8°180.0°
CAWCAXCAYH30179.5°180.0°
CAWCAXNAVH31179.0°179.9°
S1CAWCATNAU179.9°179.8°
S1CAWCATCAH1.4°0.0°
CAWS1CAZH29179.9°180.0°
NAVNAUCATCAW0.7°0.4°
NAVNAUCATCAH179.1°179.8°
CAWCATNAUCAH178.4°179.8°
CAWCATCAHCAI7.3°145.0°
CAWCATCAHNAG173.2°35.1°
OAPCAQCARH5120.0°119.9°
OAPCAQCARH6120.0°120.0°
CAQOAPCAOCAN59.0°58.7°
OAPCAQCARNAM58.3°56.8°
CAQOAPCAOH361.1°178.6°
CAQOAPCAOH4179.1°61.3°
OAPCAQH5H6119.9°120.1°
OAPCAQCARH761.7°63.0°
OAPCAQCARH8178.3°176.8°
CAOOAPCAQCAR59.4°58.7°
OAPCAOCANH3120.1°119.9°
OAPCAOCANH4120.1°120.0°
OAPCAOCANNAM57.1°56.9°
OAPCAOCANH1177.1°176.8°
OAPCAOCANH262.9°63.1°
OAPCAOH3H4119.7°120.2°
CAOOAPCAQH5179.4°178.7°
CAOOAPCAQH660.6°61.3°
CAQCARNAMH7120.0°119.9°
CAQCARNAMH8120.0°119.9°
CAQCARNAMCAN58.1°58.6°
CAQCARNAMCAL179.1°177.6°
CARCAQH5H6119.9°120.1°
CAQCARH7H8119.9°120.1°
NAUCATCAHCAI174.5°35.2°
NAUCATCAHNAG5.0°144.7°
CATNAUNAVH31179.8°179.9°
CATCAHCAINAG179.6°180.0°
CATCAHCAICAE179.1°180.0°
CATCAHNAGCAF179.7°179.9°
CATCAHNAGH270.3°0.1°
CATCAHCAIH280.9°0.1°
CAOCANNAMCAR57.4°58.6°
CAOCANNAMH1120.0°119.9°
CAOCANNAMH2120.0°120.0°
CAOCANNAMCAL178.9°177.6°
CAOCANH1H2120.0°120.1°
CANCAOH3H4119.6°120.1°
CARNAMCANCAL121.5°123.8°
CARNAMCALCAK74.1°66.4°
CARNAMCANH1177.4°178.6°
CARNAMCANH262.6°61.4°
NAMCARCAQH5178.3°176.8°
NAMCARCAQH661.7°63.1°
NAMCARH7H8120.0°120.2°
CARNAMCALH10165.8°173.7°
CARNAMCALH1146.0°53.6°
CAHCAICAEH28180.0°179.9°
CAICAHNAGCAF0.2°0.2°
CAHCAICAECAF2.0°0.1°
CAHCAICAECAD180.0°179.4°
CAICAHNAGH27179.9°179.8°
NAGCAHCAICAE1.4°0.0°
CAHNAGCAFH27180.0°180.0°
CAHNAGCAFCAE1.0°0.3°
CAHNAGCAFCAC179.6°180.0°
NAGCAHCAIH28178.6°179.9°
CAICAECAFNAG1.8°0.2°
CAICAECAFCAD178.4°179.4°
CAICAECADOAJ0.9°0.5°
CAICAECAFCAC179.3°180.0°
CAICAECADCAA178.3°179.8°
CANNAMCALCAK164.2°170.0°
NAMCANH1H2119.9°120.1°
NAMCANCAOH363.0°176.8°
NAMCANCAOH4177.2°63.2°
CANNAMCARH761.9°61.3°
CANNAMCARH8178.1°178.5°
CANNAMCALH1044.1°50.0°
CANNAMCALH1175.7°70.1°
NAMCALCAKH10120.1°120.0°
NAMCALCAKH11120.1°119.9°
NAMCALCAKOAJ99.8°65.0°
CALNAMCANH161.1°57.6°
CALNAMCANH258.9°62.4°
CALNAMCARH759.1°62.5°
CALNAMCARH860.8°57.7°
NAMCALH10H11119.7°120.0°
NAMCALCAKH1220.0°174.9°
NAMCALCAKH13140.5°55.0°
NAGCAFCAECAC178.8°179.8°
NAGCAFCAECAD179.8°179.6°
NAGCAFCACCAB179.4°180.0°
NAGCAFCACH260.6°0.0°
CAFCAECADOAJ177.0°179.8°
CAFCAECADCAA0.4°0.6°
CAECAFCACCAB0.9°0.3°
CAECAFCACH26179.1°179.7°
CAECAFNAGH27178.9°179.8°
CAFCAECAIH28178.0°180.0°
CAECADOAJCAK122.0°179.7°
CAECADOAJCAA177.4°179.6°
CADCAECAFCAC1.0°0.6°
CAECADCAACAB0.2°0.3°
CAECADCAAH14179.8°179.7°
CADCAECAIH280.0°0.7°
CALCAKOAJH12119.8°120.0°
CALCAKOAJH13119.8°120.0°
CALCAKOAJCAD173.2°180.0°
CAKCALH10H11119.7°120.0°
CALCAKH12H13120.7°119.9°
CAKOAJCADCAA60.6°0.1°
OAJCAKCALH10140.2°55.0°
OAJCAKCALH1120.3°175.1°
OAJCAKH12H13120.7°120.1°
OAJCADCAACAB177.6°180.0°
CADOAJCAKH1267.0°59.9°
CADOAJCAKH1353.4°60.1°
OAJCADCAAH142.4°0.0°
CAFCACCABH26180.0°179.9°
CAFCACCABCAA0.3°0.1°
CAFCACCABCAS178.7°180.0°
CACCAFNAGH270.3°0.0°
CADCAACABCAC0.3°0.1°
CADCAACABH14180.0°180.0°
CADCAACABCAS178.1°180.0°
CACCABCAACAS178.4°179.9°
CACCABCASCBC49.7°149.9°
CACCABCASOBF170.9°30.0°
CACCABCASCBB69.8°90.1°
CACCABCAAH14179.8°179.9°
CAACABCASCBC132.0°30.0°
CAACABCASOBF10.7°150.0°
CAACABCASCBB108.6°90.0°
CAACABCACH26179.7°180.0°
CABCASCBCCBE66.1°60.8°
CABCASCBCOBF122.1°120.0°
CABCASCBCCBB118.6°120.0°
CABCASOBFCBB118.6°120.0°
CABCASCBBCBD175.3°179.9°
CASCABCAAH141.9°0.0°
CABCASCBBH1564.3°59.9°
CABCASCBBH1654.9°60.2°
CABCASCBCH20173.5°179.1°
CABCASCBCH2154.3°59.2°
CABCASOBFH25180.0°60.0°
CASCABCACH261.3°0.1°
CBECBCCASH20120.4°120.1°
CBECBCCASH21120.4°120.0°
CBECBCCASOBF56.0°59.2°
CBECBCCASCBB175.3°179.2°
CBECBCH20H21118.9°120.0°
CBCCBEH22H23120.0°120.0°
CBCCBEH22H24120.0°120.0°
CBCCBEH23H24120.0°120.1°
CBCCASOBFCBB119.4°120.0°
CBCCASCBBCBD64.6°60.1°
CBCCASCBBH1555.8°179.9°
CBCCASCBBH16175.0°59.8°
CASCBCH20H21118.9°120.0°
CASCBCCBEH22180.0°54.4°
CASCBCCBEH2360.0°174.3°
CASCBCCBEH2460.0°65.6°
CBCCASOBFH2558.1°180.0°
OBFCASCBBCBD54.9°59.9°
OBFCASCBBH15175.3°60.1°
OBFCASCBBH1665.5°179.8°
OBFCASCBCH2064.4°60.9°
OBFCASCBCH21176.4°179.2°
CASCBBCBDH15120.4°120.0°
CASCBBCBDH16120.4°120.0°
CASCBBH15H16118.8°120.0°
CASCBBCBDH17180.0°54.1°
CASCBBCBDH1860.0°174.1°
CASCBBCBDH1960.0°65.9°
CBBCASCBCH2054.9°59.2°
CBBCASCBCH2164.3°60.8°
CBBCASOBFH2561.4°60.0°
CBDCBBH15H16118.7°120.0°
CBBCBDH17H18120.0°120.0°
CBBCBDH17H19120.0°120.0°
CBBCBDH18H19120.0°120.0°
H1CANCAOH357.0°63.3°
H1CANCAOH462.7°56.8°
H2CANCAOH3177.0°56.8°
H2CANCAOH457.2°176.9°
H5CAQCARH758.3°56.9°
H5CAQCARH861.7°63.3°
H6CAQCARH7178.3°177.0°
H6CAQCARH858.3°56.8°
H10CALCAKH12100.1°65.0°
H10CALCAKH1320.4°175.0°
H11CALCAKH12140.1°55.0°
H11CALCAKH1399.4°64.9°
H15CBBCBDH1759.6°65.9°
H15CBBCBDH18179.6°54.1°
H15CBBCBDH1960.4°174.1°
H16CBBCBDH1759.6°174.0°
H16CBBCBDH1860.4°66.0°
H16CBBCBDH19179.6°54.0°
H17CBDH18H19120.0°120.0°
H20CBCCBEH2259.6°65.7°
H20CBCCBEH2360.4°54.3°
H20CBCCBEH24179.6°174.4°
H21CBCCBEH2259.6°174.4°
H21CBCCBEH23179.6°65.6°
H21CBCCBEH2460.3°54.4°
H22CBEH23H24120.0°119.9°
H29CAZCAYH300.2°0.0°

246704

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