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XNJ

Bonds
First atomSecond atomBond order typeDistance
(experimental model)
Distance
(ideal model)
Properties
CACCABdoub1.38Å1.38ÅAromatic
CACNADsing1.32Å1.34ÅAromatic
CABCAAsing1.38Å1.38ÅAromatic
NADCAEdoub1.32Å1.34ÅAromatic
CAACAFdoub1.40Å1.39ÅAromatic
CAECAFsing1.39Å1.39ÅAromatic
CAFCAGsing1.48Å1.47Å
CAGCAHdoub1.34Å1.35ÅAromatic
CAGNAKsing1.33Å1.40ÅAromatic
CAHSAIsing1.76Å1.72ÅAromatic
NAKCAJdoub1.30Å1.30ÅAromatic
CAJSAIsing1.76Å1.74ÅAromatic
CAJNALsing1.39Å1.36Å
NBGCBHsing1.47Å1.46Å
NBGCBFsing1.47Å1.46Å
NALCAMsing1.40Å1.41Å
CBHCBIsing1.53Å1.51Å
CBFCBEsing1.53Å1.51Å
CAMCANdoub1.39Å1.39ÅAromatic
CAMCARsing1.39Å1.40ÅAromatic
CBINBDsing1.47Å1.46Å
CANCAOsing1.39Å1.39ÅAromatic
CBENBDsing1.47Å1.46Å
CASCARsing1.51Å1.50Å
NBDCBCsing1.47Å1.47Å
CARCAQdoub1.38Å1.40ÅAromatic
CAONATsing1.40Å1.41Å
CAOCAPdoub1.39Å1.39ÅAromatic
NATCAUsing1.35Å1.35Å
CBBCBAdoub1.38Å1.38ÅAromatic
CBBCAVsing1.40Å1.38ÅAromatic
CBACAZsing1.38Å1.39ÅAromatic
CAUCAVsing1.48Å1.49Å
CAUOAWdoub1.21Å1.23Å
CAVCAXdoub1.40Å1.39ÅAromatic
CAZCBCsing1.51Å1.51Å
CAZCAYdoub1.38Å1.39ÅAromatic
CAQCAPsing1.38Å1.38ÅAromatic
CAXCAYsing1.38Å1.38ÅAromatic
CBEH1sing1.09Å1.10Å
CBEH2sing1.09Å1.10Å
CBFH3sing1.09Å1.10Å
CBFH4sing1.09Å1.10Å
NBGH5sing1.01Å1.00Å
CBHH7sing1.09Å1.10Å
CBHH8sing1.09Å1.10Å
CBIH9sing1.09Å1.10Å
CBIH10sing1.09Å1.10Å
CBCH12sing1.09Å1.10Å
CBCH13sing1.09Å1.10Å
CBAH14sing1.08Å1.08Å
CBBH15sing1.08Å1.08Å
CAYH16sing1.08Å1.08Å
CAXH17sing1.08Å1.08Å
NATH18sing0.97Å1.00Å
CANH19sing1.08Å1.08Å
CAPH20sing1.08Å1.08Å
CAQH21sing1.08Å1.08Å
CASH22sing1.09Å1.10Å
CASH23sing1.09Å1.10Å
CASH24sing1.09Å1.10Å
NALH25sing0.97Å1.00Å
CAHH26sing1.08Å1.08Å
CAAH27sing1.08Å1.08Å
CABH28sing1.08Å1.08Å
CACH29sing1.08Å1.08Å
CAEH30sing1.08Å1.08Å
Angles
First atomSecond atomThird atomAngle
(experimental model)
Angle
(ideal model)
CABCACNAD123.0°121.0°
CACCABCAA118.2°119.3°
CACCABH28120.9°120.3°
CABCACH29118.5°119.5°
CACNADCAE117.9°121.9°
NADCACH29118.5°119.5°
CABCAACAF120.2°118.3°
CABCAAH27119.9°120.9°
CAACABH28120.9°120.4°
NADCAECAF123.4°120.6°
NADCAEH30118.3°119.7°
CAACAFCAE117.2°118.9°
CAACAFCAG121.5°120.5°
CAFCAAH27119.9°120.8°
CAECAFCAG121.3°120.6°
CAFCAEH30118.3°119.7°
CAFCAGCAH126.0°122.4°
CAFCAGNAK118.8°122.4°
CAHCAGNAK115.2°115.3°
CAGCAHSAI110.2°108.3°
CAGCAHH26124.9°125.8°
CAGNAKCAJ110.7°116.9°
CAHSAICAJ89.5°90.1°
SAICAHH26124.9°125.8°
NAKCAJSAI114.4°109.5°
NAKCAJNAL122.2°125.3°
SAICAJNAL123.4°125.2°
CAJNALCAM128.0°120.0°
CAJNALH25116.0°120.0°
CBHNBGCBF109.1°110.9°
NBGCBHCBI111.1°109.4°
CBHNBGH5109.6°111.0°
NBGCBHH7109.1°109.5°
NBGCBHH8109.1°109.5°
NBGCBFCBE111.0°109.4°
NBGCBFH3109.1°109.5°
NBGCBFH4109.1°109.5°
CBFNBGH5109.5°111.0°
NALCAMCAN120.0°120.0°
NALCAMCAR119.2°120.0°
CAMNALH25116.0°120.0°
CBHCBINBD111.0°109.4°
CBICBHH7109.1°109.5°
CBICBHH8109.1°109.5°
CBHCBIH9109.1°109.6°
CBHCBIH10109.1°109.5°
CBFCBENBD110.7°109.4°
CBFCBEH1109.2°109.4°
CBFCBEH2109.2°109.5°
CBECBFH3109.1°109.5°
CBECBFH4109.1°109.5°
CANCAMCAR120.8°119.9°
CAMCANCAO119.8°119.9°
CAMCANH19120.1°120.1°
CAMCARCAS122.0°120.0°
CAMCARCAQ118.3°120.0°
CBINBDCBE109.8°110.9°
CBINBDCBC112.2°111.0°
NBDCBIH9109.1°109.5°
NBDCBIH10109.1°109.5°
CANCAONAT119.5°120.1°
CANCAOCAP120.0°120.0°
CAOCANH19120.1°120.1°
CBENBDCBC112.4°111.0°
NBDCBEH1109.2°109.5°
NBDCBEH2109.1°109.5°
CASCARCAQ119.7°120.0°
CARCASH22109.5°109.5°
CARCASH23109.5°109.5°
CARCASH24109.5°109.5°
NBDCBCCAZ115.2°109.5°
NBDCBCH12108.0°109.4°
NBDCBCH13108.0°109.4°
CARCAQCAP121.2°120.2°
CARCAQH21119.4°119.9°
NATCAOCAP120.5°120.0°
CAONATCAU124.6°120.0°
CAONATH18117.7°120.0°
CAOCAPCAQ119.9°120.0°
CAOCAPH20120.1°120.0°
NATCAUCAV116.6°120.0°
NATCAUOAW122.6°120.0°
CAUNATH18117.7°120.0°
CBACBBCAV120.4°119.8°
CBBCBACAZ121.0°120.2°
CBBCBAH14119.5°119.9°
CBACBBH15119.8°120.1°
CBBCAVCAU121.3°120.1°
CBBCAVCAX119.0°119.8°
CAVCBBH15119.8°120.1°
CBACAZCBC120.9°119.9°
CBACAZCAY118.3°120.3°
CAZCBAH14119.5°119.9°
CAVCAUOAW120.7°120.0°
CAUCAVCAX119.6°120.1°
CAVCAXCAY120.6°119.8°
CAVCAXH17119.7°120.1°
CBCCAZCAY120.7°119.9°
CAZCBCH12108.0°109.5°
CAZCBCH13108.0°109.5°
CAZCAYCAX120.6°120.2°
CAZCAYH16119.6°120.0°
CAQCAPH20120.0°120.0°
CAPCAQH21119.4°119.9°
CAXCAYH16119.7°119.9°
CAYCAXH17119.7°120.1°
H1CBEH2109.5°109.5°
H3CBFH4109.5°109.5°
H7CBHH8109.5°109.5°
H9CBIH10109.5°109.5°
H12CBCH13109.5°109.5°
H22CASH23109.5°109.5°
H22CASH24109.4°109.4°
H23CASH24109.5°109.5°
Dihedrals
First atomSecond atomThird atomFourth atomTorsion
(experimental model)
Torsion
(ideal model)
CABCACNADH29180.0°179.9°
CACCABCAAH28180.0°180.0°
CABCACNADCAE1.4°0.3°
CACCABCAACAF0.5°0.0°
CACCABCAAH27179.5°180.0°
NADCACCABCAA1.4°0.0°
CACNADCAECAF0.5°0.6°
NADCACCABH28178.6°179.9°
CACNADCAEH30179.5°179.9°
CABCAACAFH27180.0°180.0°
CABCAACAFCAE0.2°0.2°
CABCAACAFCAG179.1°180.0°
CAACABCACH29178.6°180.0°
NADCAECAFCAA0.2°0.5°
NADCAECAFH30180.0°179.5°
NADCAECAFCAG179.1°179.7°
CAENADCACH29178.6°179.7°
CAACAFCAECAG178.9°179.8°
CAACAFCAGCAH4.0°180.0°
CAACAFCAGNAK175.3°0.6°
CAFCAACABH28179.5°180.0°
CAACAFCAEH30179.7°180.0°
CAECAFCAGCAH177.2°0.2°
CAECAFCAGNAK3.6°179.7°
CAECAFCAAH27179.8°179.8°
CAFCAGCAHNAK179.3°179.5°
CAFCAGCAHSAI178.2°180.0°
CAFCAGNAKCAJ176.4°179.8°
CAFCAGCAHH261.8°0.4°
CAGCAFCAAH270.9°0.0°
CAGCAFCAEH300.9°0.2°
CAGCAHSAIH26180.0°179.6°
CAHCAGNAKCAJ2.9°0.3°
CAGCAHSAICAJ0.7°0.4°
NAKCAGCAHSAI1.1°0.5°
CAGNAKCAJSAI3.4°0.0°
CAGNAKCAJNAL175.4°179.8°
NAKCAGCAHH26178.9°179.9°
CAHSAICAJNAK2.4°0.3°
CAHSAICAJNAL176.4°180.0°
NAKCAJSAINAL178.8°179.7°
NAKCAJNALCAM173.2°173.8°
NAKCAJNALH256.8°6.2°
SAICAJNALCAM8.0°5.9°
SAICAJNALH25172.0°174.1°
CAJSAICAHH26179.3°180.0°
CAJNALCAMH25180.0°180.0°
CAJNALCAMCAN34.6°42.6°
CAJNALCAMCAR143.6°137.4°
CBHNBGCBFH5120.0°123.9°
NBGCBHCBIH7120.2°119.9°
NBGCBHCBIH8120.3°120.0°
CBHNBGCBFCBE58.5°59.3°
NBGCBHCBINBD57.7°58.4°
CBHNBGCBFH3178.7°60.7°
CBHNBGCBFH461.8°179.3°
NBGCBHH7H8119.3°120.0°
NBGCBHCBIH9178.0°178.4°
NBGCBHCBIH1062.5°61.6°
CBFNBGCBHCBI58.0°59.3°
NBGCBFCBEH3120.2°120.0°
NBGCBFCBEH4120.2°120.0°
NBGCBFCBENBD58.5°58.4°
NBGCBFCBEH161.7°61.5°
NBGCBFCBEH2178.6°178.4°
NBGCBFH3H4119.3°120.1°
CBFNBGCBHH762.2°60.7°
CBFNBGCBHH8178.3°179.3°
NALCAMCANCAR178.2°180.0°
NALCAMCANCAO179.2°180.0°
NALCAMCARCAS1.6°0.0°
NALCAMCARCAQ178.9°179.8°
NALCAMCANH190.8°0.0°
CBHCBINBDH9120.3°120.0°
CBHCBINBDH10120.2°120.0°
CBHCBINBDCBE56.1°59.3°
CBHCBINBDCBC178.2°176.8°
CBICBHNBGH561.9°64.6°
CBICBHH7H8119.3°120.1°
CBHCBIH9H10119.3°120.1°
CBFCBENBDCBI56.4°59.3°
CBFCBENBDH1120.2°119.9°
CBFCBENBDH2120.2°120.0°
CBFCBENBDCBC177.9°176.9°
CBFCBEH1H2119.4°120.1°
CBECBFH3H4119.3°120.0°
CBECBFNBGH561.5°64.6°
CAMCANCAOH19180.0°180.0°
CANCAMCARCAS179.8°180.0°
CANCAMCARCAQ0.7°0.2°
CAMCANCAONAT179.6°180.0°
CAMCANCAOCAP0.8°0.3°
CANCAMNALH25145.4°137.4°
CARCAMCANCAO1.0°0.0°
CAMCARCASCAQ179.5°179.8°
CAMCARCAQCAP0.1°0.3°
CARCAMCANH19178.9°180.0°
CAMCARCAQH21179.9°179.8°
CAMCARCASH2290.3°90.3°
CAMCARCASH23149.8°29.8°
CAMCARCASH2429.7°149.8°
CARCAMNALH2536.4°42.6°
CBINBDCBECBC125.7°123.9°
CBINBDCBCCAZ55.2°66.2°
CBINBDCBEH163.8°60.6°
CBINBDCBEH2176.6°179.3°
NBDCBICBHH762.5°61.6°
NBDCBICBHH8178.0°178.3°
NBDCBIH9H10119.3°120.0°
CBINBDCBCH12176.1°53.8°
CBINBDCBCH1365.6°173.8°
CANCAONATCAP178.8°179.7°
CANCAONATCAU101.9°143.9°
CANCAOCAPCAQ0.2°0.2°
CANCAONATH1878.1°36.0°
CANCAOCAPH20179.8°179.7°
CBENBDCBCCAZ69.1°170.0°
NBDCBEH1H2119.4°120.1°
NBDCBECBFH3178.7°61.6°
NBDCBECBFH461.8°178.4°
CBENBDCBIH9176.3°179.3°
CBENBDCBIH1064.1°60.7°
CBENBDCBCH1251.7°70.0°
CBENBDCBCH13170.1°50.0°
CASCARCAQCAP179.6°180.0°
CASCARCAQH210.4°0.0°
CARCASH22H23120.0°120.0°
CARCASH22H24120.0°120.0°
CARCASH23H24120.0°120.0°
NBDCBCCAZCBA90.8°89.7°
NBDCBCCAZH12120.9°120.0°
NBDCBCCAZH13120.8°120.0°
NBDCBCCAZCAY91.2°90.0°
CBCNBDCBEH161.9°63.3°
CBCNBDCBEH257.8°56.8°
CBCNBDCBIH957.9°56.8°
CBCNBDCBIH1061.6°63.2°
NBDCBCH12H13117.4°120.0°
CARCAQCAPCAO0.1°0.0°
CARCAQCAPH21180.0°180.0°
CARCAQCAPH20179.9°179.9°
CAQCARCASH2290.3°90.0°
CAQCARCASH2329.7°150.0°
CAQCARCASH24149.8°30.0°
CAONATCAUH18180.0°179.9°
CAONATCAUCAV176.4°175.3°
CAONATCAUOAW1.3°4.7°
NATCAOCAPCAQ179.0°180.0°
NATCAOCANH190.4°0.0°
NATCAOCAPH201.0°0.1°
CAPCAONATCAU76.9°35.9°
CAOCAPCAQH20180.0°179.9°
CAPCAONATH18103.1°144.2°
CAPCAOCANH19179.2°179.7°
CAOCAPCAQH21179.9°180.0°
NATCAUCAVCBB19.7°180.0°
NATCAUCAVOAW177.7°180.0°
NATCAUCAVCAX161.4°0.3°
CBACBBCAVH15180.0°180.0°
CBBCBACAZH14180.0°180.0°
CBACBBCAVCAU179.2°180.0°
CBACBBCAVCAX0.3°0.3°
CBBCBACAZCBC179.8°180.0°
CBBCBACAZCAY1.8°0.2°
CAVCBBCBACAZ1.0°0.0°
CBBCAVCAUCAX178.9°179.7°
CBBCAVCAUOAW162.6°0.0°
CBBCAVCAXCAY0.7°0.3°
CAVCBBCBAH14179.1°180.0°
CBBCAVCAXH17179.3°179.8°
CBACAZCBCCAY178.0°179.8°
CBACAZCAYCAX1.3°0.2°
CBACAZCBCH12148.3°150.3°
CBACAZCBCH1330.0°30.2°
CAZCBACBBH15179.0°180.0°
CBACAZCAYH16178.7°179.7°
CAUCAVCAXCAY179.7°180.0°
CAUCAVCBBH150.8°0.0°
CAUCAVCAXH170.3°0.1°
CAVCAUNATH183.6°4.6°
OAWCAUCAVCAX16.3°179.7°
OAWCAUNATH18178.8°175.4°
CAVCAXCAYCAZ0.1°0.1°
CAVCAXCAYH17180.0°179.9°
CAXCAVCBBH15179.7°179.7°
CAVCAXCAYH16179.9°179.9°
CBCCAZCAYCAX179.4°180.0°
CAZCBCH12H13117.4°120.0°
CBCCAZCBAH140.2°0.0°
CBCCAZCAYH160.7°0.1°
CAZCAYCAXH16180.0°179.9°
CAYCAZCBCH1229.7°29.9°
CAYCAZCBCH13148.0°150.0°
CAYCAZCBAH14178.3°179.7°
CAZCAYCAXH17179.9°180.0°
H1CBECBFH358.5°178.5°
H1CBECBFH4178.0°58.5°
H2CBECBFH361.1°58.4°
H2CBECBFH458.4°61.6°
H3CBFNBGH558.7°175.5°
H4CBFNBGH5178.3°55.4°
H5NBGCBHH7177.9°175.5°
H5NBGCBHH858.3°55.4°
H7CBHCBIH957.7°58.4°
H7CBHCBIH10177.3°178.5°
H8CBHCBIH961.8°61.7°
H8CBHCBIH1057.7°58.4°
H14CBACBBH150.9°0.0°
H16CAYCAXH170.1°0.2°
H20CAPCAQH210.1°0.1°
H22CASH23H24120.0°120.0°
H27CAACABH280.5°0.0°
H28CABCACH291.4°0.0°

222926

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