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I94

Bonds
First atomSecond atomBond order typeDistance
(experimental model)
Distance
(ideal model)
Properties
CAFNAEsing1.47Å1.48Å
NAENAAsing1.40Å1.25ÅAromatic
NAECADsing1.35Å1.33ÅAromatic
NAACABdoub1.31Å1.34ÅAromatic
CADCACdoub1.36Å1.32ÅAromatic
CABCACsing1.41Å1.32ÅAromatic
CACCAGsing1.48Å1.33Å
CBINBHsing1.46Å1.47Å
CALCAGdoub1.40Å1.38ÅAromatic
CALNAKsing1.31Å1.39ÅAromatic
CAGCAHsing1.39Å1.40ÅAromatic
NBHCBFsing1.35Å1.34Å
NAKCAJdoub1.34Å1.34ÅAromatic
CAHCAIdoub1.41Å1.40ÅAromatic
OBGCBFdoub1.22Å1.23Å
CBFCBBsing1.48Å1.39Å
CAJCAIsing1.42Å1.39ÅAromatic
CAJCAPsing1.41Å1.38ÅAromatic
CAICAMsing1.41Å1.40ÅAromatic
CBACBBdoub1.40Å1.39ÅAromatic
CBACAZsing1.38Å1.39ÅAromatic
CBBCBCsing1.40Å1.40ÅAromatic
CAPCAOdoub1.36Å1.38ÅAromatic
CAMCANdoub1.36Å1.40ÅAromatic
CAZCAYdoub1.39Å1.39ÅAromatic
CAOCANsing1.39Å1.39ÅAromatic
CANCAQsing1.51Å1.40Å
FBLCBJsing1.40Å1.35Å
CBCCBJsing1.51Å1.40Å
CBCCBDdoub1.38Å1.39ÅAromatic
FBMCBJsing1.40Å1.33Å
CBJFBKsing1.40Å1.32Å
CAYCBDsing1.40Å1.39ÅAromatic
CAYCAUsing1.48Å1.39Å
CAQCARsing1.53Å1.52Å
CARNASsing1.46Å1.49Å
NATCAUdoub1.31Å1.33Å
NATNASsing1.28Å1.13Å
CAUCAVsing1.42Å1.39Å
NASCAXsing1.35Å1.35Å
CAVCAWdoub1.36Å1.39Å
CAXOBEdoub1.22Å1.23Å
CAXCAWsing1.41Å1.39Å
CABH1sing1.08Å1.08Å
CADH2sing1.08Å1.08Å
CAFH3sing1.09Å1.10Å
CAFH4sing1.09Å1.10Å
CAFH5sing1.09Å1.10Å
CAHH6sing1.08Å1.08Å
CALH7sing1.08Å1.08Å
CAMH8sing1.08Å1.08Å
CAOH9sing1.08Å1.08Å
CAPH10sing1.08Å1.08Å
CAQH11sing1.09Å1.10Å
CAQH12sing1.09Å1.10Å
CARH13sing1.09Å1.10Å
CARH14sing1.09Å1.10Å
CAVH15sing1.08Å1.08Å
CAWH16sing1.08Å1.08Å
CAZH17sing1.08Å1.08Å
CBAH18sing1.08Å1.08Å
CBDH19sing1.08Å1.08Å
CBIH20sing1.09Å1.10Å
CBIH21sing1.09Å1.10Å
CBIH22sing1.09Å1.10Å
NBHH23sing0.97Å1.00Å
Angles
First atomSecond atomThird atomAngle
(experimental model)
Angle
(ideal model)
CAFNAENAA126.1°125.9°
CAFNAECAD124.3°125.9°
NAECAFH3109.5°109.5°
NAECAFH4109.5°109.5°
NAECAFH5109.5°109.5°
NAANAECAD109.6°108.2°
NAENAACAB110.0°108.5°
NAECADCAC106.1°107.6°
NAECADH2127.0°126.2°
NAACABCAC105.7°108.1°
NAACABH1127.1°126.0°
CADCACCAB108.6°107.6°
CADCACCAG123.8°126.2°
CACCADH2127.0°126.2°
CABCACCAG127.5°126.2°
CACCABH1127.2°126.0°
CACCAGCAL117.2°120.2°
CACCAGCAH123.0°120.2°
CBINBHCBF117.2°120.0°
NBHCBIH20109.5°109.5°
NBHCBIH21109.5°109.5°
NBHCBIH22109.5°109.5°
CBINBHH23121.4°120.0°
CAGCALNAK120.0°121.6°
CALCAGCAH119.8°119.6°
CAGCALH7120.0°119.2°
CALNAKCAJ120.3°121.6°
NAKCALH7120.0°119.2°
CAGCAHCAI119.2°117.9°
CAGCAHH6120.4°121.0°
NBHCBFOBG123.8°119.9°
NBHCBFCBB114.7°120.0°
CBFNBHH23121.4°119.9°
NAKCAJCAI121.6°120.2°
NAKCAJCAP117.9°120.8°
CAHCAICAJ119.0°119.1°
CAHCAICAM121.4°121.2°
CAICAHH6120.4°121.1°
OBGCBFCBB121.4°120.0°
CBFCBBCBA116.9°120.0°
CBFCBBCBC123.8°120.0°
CAICAJCAP120.5°119.1°
CAJCAICAM119.6°119.6°
CAJCAPCAO119.8°119.7°
CAJCAPH10120.1°120.1°
CAICAMCAN119.5°119.6°
CAICAMH8120.2°120.2°
CBBCBACAZ120.7°120.0°
CBACBBCBC119.4°119.9°
CBBCBAH18119.6°120.0°
CBACAZCAY120.1°120.0°
CBACAZH17120.0°120.0°
CAZCBAH18119.6°120.0°
CBBCBCCBJ123.5°120.0°
CBBCBCCBD119.5°120.0°
CAPCAOCAN120.8°121.1°
CAPCAOH9119.6°119.4°
CAOCAPH10120.1°120.1°
CAMCANCAO119.8°120.8°
CAMCANCAQ124.8°119.6°
CANCAMH8120.2°120.2°
CAZCAYCBD119.8°120.1°
CAZCAYCAU118.0°120.0°
CAYCAZH17120.0°120.0°
CAOCANCAQ115.4°119.6°
CANCAOH9119.6°119.4°
CANCAQCAR115.3°109.5°
CANCAQH11108.0°109.5°
CANCAQH12108.0°109.4°
FBLCBJCBC111.6°109.4°
FBLCBJFBM109.9°109.5°
FBLCBJFBK108.5°109.5°
CBJCBCCBD117.0°120.0°
CBCCBJFBM109.5°109.5°
CBCCBJFBK108.8°109.5°
CBCCBDCAY120.5°120.0°
CBCCBDH19119.7°119.9°
FBMCBJFBK108.5°109.5°
CBDCAYCAU122.1°119.9°
CAYCBDH19119.7°120.0°
CAYCAUNAT116.1°119.9°
CAYCAUCAV123.9°119.9°
CAQCARNAS115.6°109.5°
CARCAQH11108.0°109.5°
CARCAQH12108.0°109.4°
CAQCARH13107.9°109.5°
CAQCARH14107.9°109.4°
CARNASNAT114.6°119.1°
CARNASCAX123.5°119.1°
NASCARH13107.9°109.5°
NASCARH14107.9°109.5°
CAUNATNAS125.7°122.3°
NATCAUCAV120.1°120.2°
NATNASCAX121.9°121.8°
CAUCAVCAW115.2°118.2°
CAUCAVH15122.4°120.9°
NASCAXOBE121.5°120.3°
NASCAXCAW119.5°119.5°
CAVCAWCAX117.6°118.0°
CAWCAVH15122.4°120.9°
CAVCAWH16121.2°121.0°
OBECAXCAW119.0°120.3°
CAXCAWH16121.2°121.0°
H3CAFH4109.4°109.4°
H3CAFH5109.5°109.5°
H4CAFH5109.5°109.4°
H11CAQH12109.5°109.5°
H13CARH14109.5°109.4°
H20CBIH21109.5°109.5°
H20CBIH22109.5°109.5°
H21CBIH22109.5°109.4°
Dihedrals
First atomSecond atomThird atomFourth atomTorsion
(experimental model)
Torsion
(ideal model)
CAFNAENAACAD179.8°179.6°
CAFNAENAACAB180.0°180.0°
CAFNAECADCAC179.2°179.8°
CAFNAECADH20.8°0.2°
NAECAFH3H4120.0°120.0°
NAECAFH3H5120.0°120.1°
NAECAFH4H5120.0°120.0°
NAANAECADCAC0.6°0.2°
NAENAACABCAC0.8°0.3°
NAENAACABH1179.1°179.9°
NAANAECADH2179.4°179.8°
NAANAECAFH30.0°90.1°
NAANAECAFH4120.0°150.0°
NAANAECAFH5120.0°30.0°
CADNAENAACAB0.1°0.3°
NAECADCACH2180.0°180.0°
NAECADCACCAB1.1°0.0°
NAECADCACCAG178.5°179.9°
CADNAECAFH3179.8°90.4°
CADNAECAFH459.8°29.6°
CADNAECAFH560.2°149.6°
NAACABCACCAD1.2°0.2°
NAACABCACH1180.0°179.8°
NAACABCACCAG178.5°179.8°
CADCACCABCAG177.3°180.0°
CADCACCAGCAL5.9°0.3°
CADCACCAGCAH172.2°180.0°
CADCACCABH1178.8°180.0°
CABCACCAGCAL177.3°179.7°
CABCACCAGCAH4.7°0.0°
CABCACCADH2178.9°180.0°
CACCAGCALCAH178.1°179.7°
CACCAGCALNAK178.8°179.8°
CACCAGCAHCAI178.9°179.9°
CAGCACCABH11.5°0.0°
CAGCACCADH21.5°0.0°
CACCAGCAHH61.1°0.1°
CACCAGCALH71.2°0.1°
CBINBHCBFH23180.0°179.9°
CBINBHCBFOBG1.3°0.1°
CBINBHCBFCBB180.0°180.0°
NBHCBIH20H21120.0°120.0°
NBHCBIH20H22120.0°120.0°
NBHCBIH21H22120.0°120.0°
CAGCALNAKH7180.0°179.7°
CAGCALNAKCAJ0.3°0.5°
CALCAGCAHCAI0.8°0.3°
CALCAGCAHH6179.1°179.7°
NAKCALCAGCAH0.7°0.5°
CALNAKCAJCAI0.2°0.2°
CALNAKCAJCAP179.9°179.8°
CAGCAHCAIH6180.0°180.0°
CAGCAHCAICAJ0.7°0.0°
CAGCAHCAICAM179.8°179.9°
CAHCAGCALH7179.3°179.8°
NBHCBFOBGCBB178.6°179.9°
NBHCBFCBBCBA59.8°0.1°
NBHCBFCBBCBC120.1°180.0°
CBFNBHCBIH20180.0°180.0°
CBFNBHCBIH2160.0°59.9°
CBFNBHCBIH2260.0°60.0°
NAKCAJCAICAH0.3°0.0°
NAKCAJCAICAP180.0°180.0°
NAKCAJCAICAM179.9°180.0°
NAKCAJCAPCAO179.8°179.9°
CAJNAKCALH7179.7°179.8°
NAKCAJCAPH100.2°0.0°
CAHCAICAJCAM179.5°180.0°
CAHCAICAJCAP179.7°180.0°
CAHCAICAMCAN179.8°179.9°
CAHCAICAMH80.2°0.1°
OBGCBFCBBCBA118.9°180.0°
OBGCBFCBBCBC61.2°0.0°
OBGCBFNBHH23178.7°180.0°
CBFCBBCBACBC179.9°180.0°
CBFCBBCBACAZ179.8°180.0°
CBFCBBCBCCBJ0.2°0.0°
CBFCBBCBCCBD179.9°180.0°
CBFCBBCBAH180.3°0.0°
CBBCBFNBHH230.0°0.1°
CAICAJCAPCAO0.2°0.1°
CAJCAICAMCAN0.2°0.0°
CAJCAICAHH6179.3°180.0°
CAJCAICAMH8179.7°180.0°
CAICAJCAPH10179.8°180.0°
CAPCAJCAICAM0.1°0.0°
CAJCAPCAOH10180.0°179.9°
CAJCAPCAOCAN0.4°0.1°
CAJCAPCAOH9179.6°180.0°
CAICAMCANH8180.0°180.0°
CAICAMCANCAO0.0°0.0°
CAICAMCANCAQ179.6°180.0°
CAMCAICAHH60.2°0.1°
CBBCBACAZH18180.0°180.0°
CBBCBACAZCAY0.8°0.0°
CBACBBCBCCBJ179.9°180.0°
CBACBBCBCCBD0.2°0.0°
CBBCBACAZH17179.2°179.9°
CAZCBACBBCBC0.3°0.0°
CBACAZCAYH17180.0°179.9°
CBACAZCAYCBD1.1°0.0°
CBACAZCAYCAU179.2°179.7°
CBBCBCCBJFBL42.7°60.0°
CBBCBCCBJCBD179.7°180.0°
CBBCBCCBJFBM79.2°60.0°
CBBCBCCBJFBK162.4°180.0°
CBBCBCCBDCAY0.6°0.0°
CBCCBBCBAH18179.6°180.0°
CBBCBCCBDH19179.4°179.7°
CAPCAOCANCAM0.3°0.1°
CAPCAOCANH9180.0°179.9°
CAPCAOCANCAQ179.4°179.9°
CAMCANCAOCAQ179.7°180.0°
CAMCANCAQCAR0.9°90.0°
CAMCANCAOH9179.7°180.0°
CAMCANCAQH11121.8°150.0°
CAMCANCAQH12119.9°30.0°
CAZCAYCBDCBC1.0°0.0°
CAZCAYCBDCAU178.0°179.7°
CAZCAYCAUNAT22.8°179.4°
CAZCAYCAUCAV158.4°0.3°
CAYCAZCBAH18179.2°180.0°
CAZCAYCBDH19178.9°179.7°
CAOCANCAQCAR178.7°90.0°
CAOCANCAMH8179.9°180.0°
CANCAOCAPH10179.6°180.0°
CAOCANCAQH1157.8°30.0°
CAOCANCAQH1260.4°150.0°
CANCAQCARH11120.9°120.1°
CANCAQCARH12120.8°119.9°
CANCAQCARNAS76.3°180.0°
CAQCANCAMH80.3°0.0°
CAQCANCAOH90.6°0.0°
CANCAQH11H12117.3°120.0°
CANCAQCARH13162.8°59.9°
CANCAQCARH1444.6°60.0°
FBLCBJCBCFBM121.9°120.0°
FBLCBJCBCFBK119.7°120.0°
FBLCBJCBCCBD137.6°120.0°
FBLCBJFBMFBK118.5°120.0°
CBCCBJFBMFBK118.6°120.0°
CBJCBCCBDCAY179.7°180.0°
CBJCBCCBDH190.3°0.3°
CBDCBCCBJFBM100.5°120.0°
CBDCBCCBJFBK17.9°0.0°
CBCCBDCAYH19180.0°179.7°
CBCCBDCAYCAU179.0°179.7°
CBDCAYCAUNAT155.2°0.3°
CBDCAYCAUCAV23.6°180.0°
CBDCAYCAZH17178.8°179.9°
CAYCAUNATCAV178.8°179.8°
CAYCAUNATNAS180.0°179.7°
CAYCAUCAVCAW179.3°180.0°
CAYCAUCAVH150.7°0.1°
CAUCAYCAZH170.8°0.4°
CAUCAYCBDH190.9°0.0°
CAQCARNASH13120.9°120.0°
CAQCARNASH14120.9°120.0°
CAQCARNASNAT118.8°90.3°
CAQCARNASCAX63.0°90.0°
CARCAQH11H12117.3°120.0°
CAQCARH13H14117.2°120.0°
CARNASNATCAU179.6°179.7°
CARNASNATCAX178.2°179.7°
CARNASCAXOBE1.3°0.1°
CARNASCAXCAW179.1°180.0°
NASCARCAQH1144.6°60.0°
NASCARCAQH12162.9°60.0°
NASCARH13H14117.2°120.0°
CAUNATNASCAX1.4°0.6°
NATCAUCAVCAW0.6°0.2°
NATCAUCAVH15179.4°179.7°
NASNATCAUCAV1.1°0.6°
NATNASCAXOBE179.4°179.7°
NATNASCAXCAW1.1°0.3°
NATNASCARH13120.3°149.7°
NATNASCARH142.1°29.7°
CAUCAVCAWH15180.0°179.9°
CAUCAVCAWCAX0.4°0.0°
CAUCAVCAWH16179.6°180.0°
NASCAXCAWCAV0.6°0.0°
NASCAXOBECAW179.5°179.9°
CAXNASCARH1357.9°30.0°
CAXNASCARH14176.1°150.0°
NASCAXCAWH16179.4°180.0°
CAVCAWCAXOBE179.9°180.0°
CAVCAWCAXH16180.0°180.0°
OBECAXCAWH160.1°0.1°
CAXCAWCAVH15179.6°180.0°
H3CAFH4H5120.0°120.0°
H9CAOCAPH100.4°0.0°
H11CAQCARH1376.3°180.0°
H11CAQCARH14165.5°60.0°
H12CAQCARH1342.0°60.0°
H12CAQCARH1476.2°180.0°
H15CAVCAWH160.4°0.1°
H17CAZCBAH180.9°0.1°
H20CBIH21H22120.0°120.0°
H20CBINBHH230.0°0.0°
H21CBINBHH23120.0°120.0°
H22CBINBHH23120.0°120.0°

224931

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