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J4F

Bonds
First atomSecond atomBond order typeDistance
(experimental model)
Distance
(ideal model)
Properties
OBCCBBdoub1.21Å1.25Å
CBBOBDsing1.34Å1.25Å
CBBCBAsing1.51Å1.53Å
O2C2doub1.22Å1.22Å
CBACAZsing1.53Å1.54Å
CAKN3sing1.46Å1.48Å
C2N3sing1.35Å1.34Å
C2N1sing1.34Å1.35Å
N3C4sing1.39Å1.33Å
CADN1sing1.47Å1.49Å
CADCAAsing1.51Å1.54Å
N1C6sing1.35Å1.34Å
CAZCAUsing1.51Å1.53Å
CLCBGsing1.74Å1.69Å
CABCAAdoub1.34Å1.33ÅAromatic
CABCBFsing1.46Å1.34ÅAromatic
C4N9sing1.33Å1.33ÅAromatic
C4C5doub1.39Å1.35ÅAromatic
N9C8doub1.32Å1.31ÅAromatic
CAANACsing1.37Å1.33ÅAromatic
C6C5sing1.41Å1.35Å
C6O6doub1.22Å1.24Å
CAUNATdoub1.32Å1.35ÅAromatic
CAUNAVsing1.32Å1.34ÅAromatic
C5N7sing1.39Å1.33ÅAromatic
NATCASsing1.33Å1.34ÅAromatic
CBFCBGdoub1.40Å1.32ÅAromatic
CBFCBEsing1.41Å1.34ÅAromatic
CBGCBHsing1.38Å1.38ÅAromatic
C8N7sing1.36Å1.35ÅAromatic
C8NARsing1.38Å1.34Å
NAVCAWdoub1.32Å1.34ÅAromatic
N7CAQsing1.47Å1.49Å
CASNARsing1.39Å1.35Å
CASCAXdoub1.40Å1.39ÅAromatic
NACCBEsing1.38Å1.33ÅAromatic
CBECBJdoub1.39Å1.34ÅAromatic
CAWCAXsing1.38Å1.39ÅAromatic
CAWCAYsing1.51Å1.51Å
CBHCBIdoub1.39Å1.39ÅAromatic
CBJCBIsing1.38Å1.38ÅAromatic
CABH1sing1.08Å1.08Å
CADH2sing1.09Å1.10Å
CADH3sing1.09Å1.10Å
CAKH4sing1.09Å1.10Å
CAKH5sing1.09Å1.10Å
CAKH6sing1.09Å1.10Å
CAQH7sing1.09Å1.10Å
CAQH8sing1.09Å1.10Å
CAQH9sing1.09Å1.10Å
CAXH10sing1.08Å1.08Å
CAYH11sing1.09Å1.10Å
CAYH12sing1.09Å1.10Å
CAYH13sing1.09Å1.10Å
CAZH14sing1.09Å1.10Å
CAZH15sing1.09Å1.10Å
CBAH16sing1.09Å1.10Å
CBAH17sing1.09Å1.10Å
CBHH18sing1.08Å1.08Å
CBIH19sing1.08Å1.08Å
CBJH20sing1.08Å1.08Å
NACH21sing0.97Å1.00Å
NARH22sing0.97Å1.00Å
OBDH23sing0.97Å0.95Å
Angles
First atomSecond atomThird atomAngle
(experimental model)
Angle
(ideal model)
OBCCBBOBD126.1°120.0°
OBCCBBCBA116.8°120.0°
OBDCBBCBA117.2°120.0°
CBBOBDH23109.5°117.0°
CBBCBACAZ108.3°109.5°
CBBCBAH16109.8°109.5°
CBBCBAH17109.8°109.4°
O2C2N3117.2°119.1°
O2C2N1121.5°119.3°
CBACAZCAU107.6°109.4°
CBACAZH14109.9°109.4°
CBACAZH15109.9°109.4°
CAZCBAH16109.7°109.5°
CAZCBAH17109.8°109.5°
CAKN3C2121.1°120.0°
CAKN3C4119.5°120.0°
N3CAKH4109.5°109.4°
N3CAKH5109.5°109.4°
N3CAKH6109.5°109.5°
N3C2N1121.3°121.6°
C2N3C4119.4°120.0°
C2N1CAD121.0°119.5°
C2N1C6119.5°121.0°
N3C4N9128.9°133.6°
N3C4C5119.9°118.8°
N1CADCAA110.7°109.5°
CADN1C6119.5°119.5°
N1CADH2109.2°109.5°
N1CADH3109.1°109.4°
CADCAACAB125.9°125.0°
CADCAANAC123.3°125.0°
CAACADH2109.2°109.5°
CAACADH3109.2°109.5°
N1C6C5118.9°119.3°
N1C6O6117.2°120.4°
CAZCAUNAT118.9°119.1°
CAZCAUNAV120.0°119.1°
CAUCAZH14110.0°109.5°
CAUCAZH15109.9°109.5°
CLCBGCBF117.8°120.2°
CLCBGCBH121.4°120.2°
CAACABCBF105.3°107.0°
CABCAANAC110.8°109.9°
CAACABH1127.4°126.5°
CABCBFCBG130.2°134.0°
CABCBFCBE109.7°106.0°
CBFCABH1127.4°126.5°
N9C4C5111.1°107.5°
C4N9C8105.2°109.9°
C4C5C6120.9°119.2°
C4C5N7105.6°106.4°
N9C8N7110.4°109.4°
N9C8NAR125.3°125.3°
CAANACCBE106.9°109.9°
CAANACH21126.6°125.1°
C5C6O6123.9°120.3°
C6C5N7133.5°134.4°
NATCAUNAV121.0°121.8°
CAUNATCAS121.4°120.7°
CAUNAVCAW119.8°121.0°
C5N7C8107.7°106.8°
C5N7CAQ123.3°126.6°
NATCASNAR123.6°120.5°
NATCASCAX118.7°119.0°
CBGCBFCBE120.1°119.9°
CBFCBGCBH120.8°119.6°
CBFCBENAC107.4°107.1°
CBFCBECBJ121.8°119.4°
CBGCBHCBI119.2°120.4°
CBGCBHH18120.4°119.8°
N7C8NAR124.3°125.3°
C8N7CAQ129.0°126.6°
C8NARCAS123.9°120.0°
C8NARH22118.1°120.0°
NAVCAWCAX120.4°119.2°
NAVCAWCAY119.3°120.4°
N7CAQH7109.5°109.5°
N7CAQH8109.5°109.5°
N7CAQH9109.5°109.4°
NARCASCAX117.7°120.5°
CASNARH22118.1°120.0°
CASCAXCAW118.7°118.3°
CASCAXH10120.7°120.9°
NACCBECBJ130.8°133.5°
CBENACH21126.6°125.0°
CBECBJCBI119.6°120.0°
CBECBJH20120.2°120.0°
CAXCAWCAY120.2°120.4°
CAWCAXH10120.7°120.8°
CAWCAYH11109.5°109.5°
CAWCAYH12109.5°109.5°
CAWCAYH13109.5°109.5°
CBHCBICBJ118.5°120.6°
CBICBHH18120.4°119.7°
CBHCBIH19120.8°119.7°
CBJCBIH19120.8°119.7°
CBICBJH20120.2°120.0°
H2CADH3109.5°109.5°
H4CAKH5109.5°109.5°
H4CAKH6109.4°109.5°
H5CAKH6109.5°109.5°
H7CAQH8109.5°109.5°
H7CAQH9109.5°109.5°
H8CAQH9109.4°109.4°
H11CAYH12109.5°109.5°
H11CAYH13109.5°109.4°
H12CAYH13109.5°109.4°
H14CAZH15109.5°109.5°
H16CBAH17109.5°109.5°
Dihedrals
First atomSecond atomThird atomFourth atomTorsion
(experimental model)
Torsion
(ideal model)
OBCCBBOBDCBA178.7°180.0°
OBCCBBCBACAZ141.1°0.0°
OBCCBBCBAH1699.1°119.9°
OBCCBBCBAH1721.2°120.0°
OBCCBBOBDH230.0°0.0°
OBDCBBCBACAZ37.7°180.0°
OBDCBBCBAH1682.1°60.0°
OBDCBBCBAH17157.6°60.0°
CBBCBACAZH16119.8°120.0°
CBBCBACAZH17119.8°120.0°
CBBCBACAZCAU114.8°180.0°
CBBCBACAZH14125.5°60.0°
CBBCBACAZH154.9°60.0°
CBBCBAH16H17120.6°120.0°
CBACBBOBDH23178.7°179.9°
O2C2N3CAK0.7°0.3°
O2C2N3N1179.6°179.9°
O2C2N3C4179.4°180.0°
O2C2N1CAD0.2°0.0°
O2C2N1C6179.7°180.0°
CBACAZCAUH14119.7°119.9°
CBACAZCAUH15119.7°120.0°
CBACAZCAUNAT66.4°90.1°
CBACAZCAUNAV111.4°90.0°
CBACAZH14H15120.9°120.0°
CAZCBAH16H17120.5°120.1°
CAKN3C2C4179.9°179.7°
CAKN3C2N1179.8°179.7°
CAKN3C4N90.1°0.2°
CAKN3C4C5180.0°179.7°
N3CAKH4H5120.0°119.9°
N3CAKH4H6120.0°120.0°
N3CAKH5H6120.0°120.0°
N3C2N1CAD179.8°179.9°
N3C2N1C60.1°0.1°
C2N3C4N9179.8°179.9°
C2N3C4C50.1°0.0°
C2N3CAKH4180.0°90.3°
C2N3CAKH560.0°29.6°
C2N3CAKH660.0°149.7°
N1C2N3C40.1°0.1°
C2N1CADC6179.9°180.0°
C2N1CADCAA79.6°90.0°
C2N1C6C50.6°0.1°
C2N1C6O6179.7°180.0°
C2N1CADH2160.2°150.0°
C2N1CADH340.6°30.0°
N3C4N9C5179.9°179.9°
N3C4N9C8179.5°180.0°
N3C4C5C60.6°0.0°
N3C4C5N7179.5°179.9°
C4N3CAKH40.1°90.1°
C4N3CAKH5119.9°150.0°
C4N3CAKH6120.1°30.0°
N1CADCAAH2120.2°120.0°
N1CADCAAH3120.2°120.0°
N1CADCAACAB134.6°95.3°
N1CADCAANAC44.8°85.0°
CADN1C6C5179.3°179.9°
CADN1C6O60.2°0.1°
N1CADH2H3119.4°120.0°
CAACADN1C6100.5°90.0°
CADCAACABNAC179.5°179.7°
CADCAACABCBF179.8°179.7°
CADCAANACCBE179.8°179.7°
CADCAACABH10.2°0.3°
CAACADH2H3119.4°120.0°
CADCAANACH210.3°0.3°
N1C6C5C40.9°0.1°
N1C6C5O6179.0°179.9°
N1C6C5N7179.3°179.9°
C6N1CADH219.7°30.0°
C6N1CADH3139.3°150.0°
CAZCAUNATNAV177.8°179.9°
CAZCAUNATCAS179.5°180.0°
CAZCAUNAVCAW179.4°179.8°
CAUCAZH14H15120.9°120.1°
CAUCAZCBAH165.0°60.1°
CAUCAZCBAH17125.4°60.0°
CLCBGCBFCAB0.5°0.0°
CLCBGCBFCBH179.7°180.0°
CLCBGCBFCBE180.0°180.0°
CLCBGCBHCBI179.7°180.0°
CLCBGCBHH180.3°0.1°
CAACABCBFH1180.0°180.0°
CAACABCBFCBG179.8°180.0°
CAACABCBFCBE0.3°0.0°
CABCAANACCBE0.3°0.0°
CABCAACADH2105.1°144.6°
CABCAACADH314.5°24.6°
CABCAANACH21179.7°180.0°
CBFCABCAANAC0.4°0.0°
CABCBFCBGCBE179.5°179.9°
CABCBFCBGCBH179.2°180.0°
CABCBFCBENAC0.2°0.0°
CABCBFCBECBJ179.9°180.0°
N9C4C5C6179.3°179.9°
N9C4C5N70.6°0.0°
C4N9C8N70.5°0.1°
C4N9C8NAR179.3°180.0°
C5C4N9C80.7°0.0°
C4C5C6N7179.9°179.9°
C4C5C6O6179.9°179.9°
C4C5N7C80.3°0.0°
C4C5N7CAQ179.8°180.0°
N9C8N7C50.1°0.1°
N9C8N7NAR179.8°179.9°
N9C8N7CAQ179.8°180.0°
N9C8NARCAS7.8°5.2°
N9C8NARH22172.1°174.8°
CAANACCBECBF0.0°0.0°
CAANACCBEH21180.0°180.0°
CAANACCBECBJ179.7°180.0°
NACCAACABH1179.7°180.0°
NACCAACADH275.4°35.0°
NACCAACADH3164.9°155.0°
C6C5N7C8179.6°179.9°
C6C5N7CAQ0.3°0.1°
O6C6C5N70.3°0.2°
NATCAUNAVCAW1.6°0.3°
CAUNATCASNAR178.6°180.0°
CAUNATCASCAX0.7°0.2°
NATCAUCAZH1453.3°150.0°
NATCAUCAZH15173.9°29.9°
NAVCAUNATCAS1.6°0.1°
CAUNAVCAWCAX0.6°0.2°
CAUNAVCAWCAY179.0°179.8°
NAVCAUCAZH14128.9°29.9°
NAVCAUCAZH158.3°150.0°
C5N7C8CAQ179.9°180.0°
C5N7C8NAR179.7°180.0°
C5N7CAQH7180.0°89.9°
C5N7CAQH860.0°150.0°
C5N7CAQH960.0°30.0°
NATCASNARC83.4°5.5°
NATCASNARCAX179.3°179.8°
NATCASCAXCAW0.3°0.2°
NATCASCAXH10179.7°179.8°
NATCASNARH22176.6°174.5°
CBGCBFCBENAC179.7°180.0°
CBGCBFCBECBJ0.5°0.0°
CBFCBGCBHCBI0.6°0.0°
CBGCBFCABH10.2°0.0°
CBFCBGCBHH18179.4°180.0°
CBECBFCBGCBH0.2°0.0°
CBFCBENACCBJ179.7°180.0°
CBFCBECBJCBI0.9°0.0°
CBECBFCABH1179.7°180.0°
CBFCBECBJH20179.1°180.0°
CBFCBENACH21180.0°180.0°
CBGCBHCBIH18180.0°179.9°
CBGCBHCBICBJ0.2°0.0°
CBGCBHCBIH19179.8°180.0°
N7C8NARCAS172.4°174.9°
C8N7CAQH70.2°90.0°
C8N7CAQH8120.2°30.1°
C8N7CAQH9119.9°150.0°
N7C8NARH227.6°5.1°
NARC8N7CAQ0.4°0.0°
C8NARCASH22180.0°180.0°
C8NARCASCAX175.8°174.8°
NAVCAWCAXCAS0.3°0.0°
NAVCAWCAXCAY179.6°180.0°
NAVCAWCAXH10179.6°180.0°
NAVCAWCAYH110.0°90.0°
NAVCAWCAYH12120.0°30.1°
NAVCAWCAYH13120.0°150.0°
N7CAQH7H8120.0°120.0°
N7CAQH7H9120.0°120.0°
N7CAQH8H9120.0°119.9°
NARCASCAXCAW179.6°180.0°
NARCASCAXH100.4°0.0°
CASCAXCAWH10180.0°180.0°
CASCAXCAWCAY179.9°180.0°
CAXCASNARH224.2°5.2°
NACCBECBJCBI179.4°180.0°
NACCBECBJH200.6°0.0°
CBECBJCBICBH0.5°0.0°
CBECBJCBIH20180.0°180.0°
CBECBJCBIH19179.5°180.0°
CBJCBENACH210.3°0.0°
CAXCAWCAYH11179.6°90.0°
CAXCAWCAYH1260.4°149.9°
CAXCAWCAYH1359.6°30.0°
CAYCAWCAXH100.1°0.0°
CAWCAYH11H12120.0°120.0°
CAWCAYH11H13120.0°120.0°
CAWCAYH12H13120.0°120.0°
CBHCBICBJH19180.0°180.0°
CBHCBICBJH20179.5°180.0°
CBJCBICBHH18179.8°179.9°
H4CAKH5H6120.0°120.1°
H7CAQH8H9120.0°120.0°
H11CAYH12H13120.0°120.0°
H14CAZCBAH16114.7°180.0°
H14CAZCBAH175.7°60.0°
H15CAZCBAH16124.7°59.9°
H15CAZCBAH17114.9°180.0°
H18CBHCBIH190.2°0.1°
H19CBICBJH200.5°0.0°

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