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IIW

Bonds
First atomSecond atomBond order typeDistance
(experimental model)
Distance
(ideal model)
Properties
CBGOBFsing1.43Å1.46Å
OBFCBEsing1.43Å1.42Å
NBJCBItrip1.14Å1.11Å
CBECBDsing1.53Å1.53Å
CBICAQsing1.43Å1.42Å
NATCBDsing1.47Å1.47Å
NATCAPsing1.39Å1.36Å
CAQCAPdoub1.41Å1.40ÅAromatic
CAQCARsing1.40Å1.36ÅAromatic
CAPCAOsing1.39Å1.40ÅAromatic
CARNASdoub1.32Å1.38ÅAromatic
CAOCANdoub1.39Å1.39ÅAromatic
NASCANsing1.33Å1.35ÅAromatic
CANNAMsing1.39Å1.35Å
OALCAKdoub1.22Å1.25Å
NAMCAKsing1.35Å1.36Å
CAKCAIsing1.47Å1.35Å
CAICAHdoub1.36Å1.33ÅAromatic
CAICAEsing1.48Å1.36ÅAromatic
CAHNAGsing1.35Å1.37ÅAromatic
CAENAFdoub1.32Å1.34ÅAromatic
CAECADsing1.41Å1.34ÅAromatic
NAFCAAsing1.33Å1.34ÅAromatic
NAGCADsing1.38Å1.33ÅAromatic
NAGCAUsing1.46Å1.49Å
OBHCAJdoub1.21Å1.43Å
CADCACdoub1.39Å1.35ÅAromatic
CAACAJsing1.47Å1.42Å
CAACABdoub1.40Å1.38ÅAromatic
CAUCAVsing1.53Å1.53Å
CBCCBBsing1.53Å1.55Å
CBCNAXsing1.47Å1.47Å
CBBOBAsing1.43Å1.48Å
NAXCAVsing1.47Å1.48Å
NAXCAYsing1.47Å1.48Å
CACCABsing1.38Å1.40ÅAromatic
CABBRAWsing1.89Å1.97Å
CAYCAZsing1.53Å1.52Å
OBACAZsing1.43Å1.47Å
CAYH1sing1.09Å1.10Å
CAYH2sing1.09Å1.10Å
CAZH3sing1.09Å1.10Å
CAZH4sing1.09Å1.10Å
CBBH5sing1.09Å1.10Å
CBBH6sing1.09Å1.10Å
CBCH7sing1.09Å1.10Å
CBCH8sing1.09Å1.10Å
CAVH10sing1.09Å1.10Å
CAVH11sing1.09Å1.10Å
CAUH12sing1.09Å1.10Å
CAUH13sing1.09Å1.10Å
CAHH14sing1.08Å1.08Å
CACH15sing1.08Å1.08Å
CAJH16sing1.08Å1.08Å
NAMH19sing0.97Å1.00Å
CAOH20sing1.08Å1.08Å
CARH21sing1.08Å1.08Å
NATH22sing0.97Å1.00Å
CBDH23sing1.09Å1.10Å
CBDH24sing1.09Å1.10Å
CBEH25sing1.09Å1.10Å
CBEH26sing1.09Å1.10Å
CBGH27sing1.09Å1.10Å
CBGH28sing1.09Å1.10Å
CBGH29sing1.09Å1.10Å
Angles
First atomSecond atomThird atomAngle
(experimental model)
Angle
(ideal model)
CBGOBFCBE115.5°114.0°
OBFCBGH27109.5°109.5°
OBFCBGH28109.5°109.4°
OBFCBGH29109.5°109.5°
OBFCBECBD106.8°109.5°
OBFCBEH25110.1°109.4°
OBFCBEH26110.1°109.5°
NBJCBICAQ179.5°180.0°
CBECBDNAT105.9°109.5°
CBECBDH23110.4°109.5°
CBECBDH24110.3°109.5°
CBDCBEH25110.1°109.5°
CBDCBEH26110.1°109.4°
CBICAQCAP121.8°120.5°
CBICAQCAR118.8°120.6°
CBDNATCAP121.4°120.0°
CBDNATH22106.4°120.0°
NATCBDH23110.4°109.4°
NATCBDH24110.4°109.5°
NATCAPCAQ115.9°120.9°
NATCAPCAO123.9°121.0°
CAPNATH22106.4°120.1°
CAPCAQCAR119.4°118.9°
CAQCAPCAO120.2°118.2°
CAQCARNAS119.2°120.7°
CAQCARH21120.4°119.6°
CAPCAOCAN119.2°119.2°
CAPCAOH20120.4°120.4°
CARNASCAN123.2°122.0°
NASCARH21120.4°119.6°
CAOCANNAS118.8°121.1°
CAOCANNAM124.6°119.5°
CANCAOH20120.4°120.4°
NASCANNAM116.4°119.5°
CANNAMCAK124.4°120.0°
CANNAMH19117.8°120.0°
OALCAKNAM124.4°120.0°
OALCAKCAI122.6°120.0°
NAMCAKCAI113.0°120.0°
CAKNAMH19117.8°120.0°
CAKCAICAH126.6°126.8°
CAKCAICAE125.4°126.8°
CAHCAICAE107.9°106.5°
CAICAHNAG107.0°109.9°
CAICAHH14126.5°125.0°
CAICAENAF131.6°133.7°
CAICAECAD108.8°105.6°
CAHNAGCAD109.2°110.4°
CAHNAGCAU122.8°124.8°
NAGCAHH14126.5°125.0°
NAFCAECAD119.6°120.7°
CAENAFCAA123.1°121.4°
CAECADNAG107.0°107.6°
CAECADCAC120.8°119.1°
NAFCAACAJ121.3°119.5°
NAFCAACAB118.0°120.9°
CADNAGCAU128.0°124.8°
NAGCADCAC132.2°133.3°
NAGCAUCAV112.2°109.5°
NAGCAUH12108.8°109.5°
NAGCAUH13108.8°109.4°
OBHCAJCAA113.5°120.0°
OBHCAJH16123.3°120.1°
CADCACCAB119.4°118.4°
CADCACH15120.3°120.8°
CAJCAACAB120.6°119.6°
CAACAJH16123.3°120.0°
CAACABCAC119.1°119.5°
CAACABBRAW119.9°120.3°
CAUCAVNAX116.5°109.5°
CAUCAVH10107.7°109.5°
CAUCAVH11107.7°109.4°
CAVCAUH12108.8°109.5°
CAVCAUH13108.8°109.5°
CBBCBCNAX109.4°109.3°
CBCCBBOBA109.1°109.2°
CBCCBBH5109.5°109.5°
CBCCBBH6109.6°109.5°
CBBCBCH7109.5°109.5°
CBBCBCH8109.5°109.5°
CBCNAXCAV114.2°111.0°
CBCNAXCAY109.7°110.8°
NAXCBCH7109.5°109.5°
NAXCBCH8109.5°109.5°
CBBOBACAZ112.4°113.7°
OBACBBH5109.6°109.5°
OBACBBH6109.5°109.5°
CAVNAXCAY107.5°111.0°
NAXCAVH10107.7°109.5°
NAXCAVH11107.7°109.5°
NAXCAYCAZ111.4°109.3°
NAXCAYH1109.0°109.5°
NAXCAYH2109.0°109.5°
CACCABBRAW121.0°120.2°
CABCACH15120.3°120.8°
CAYCAZOBA107.3°109.3°
CAZCAYH1109.0°109.5°
CAZCAYH2109.0°109.5°
CAYCAZH3110.0°109.5°
CAYCAZH4110.0°109.5°
OBACAZH3110.0°109.5°
OBACAZH4110.0°109.5°
H1CAYH2109.5°109.5°
H3CAZH4109.5°109.5°
H5CBBH6109.5°109.6°
H7CBCH8109.4°109.6°
H10CAVH11109.5°109.4°
H12CAUH13109.5°109.4°
H23CBDH24109.5°109.4°
H25CBEH26109.5°109.5°
H27CBGH28109.4°109.5°
H27CBGH29109.5°109.5°
H28CBGH29109.4°109.4°
Dihedrals
First atomSecond atomThird atomFourth atomTorsion
(experimental model)
Torsion
(ideal model)
CBGOBFCBECBD170.3°180.0°
CBGOBFCBEH2550.7°60.0°
CBGOBFCBEH2670.1°60.0°
OBFCBGH27H28120.0°120.0°
OBFCBGH27H29120.0°120.0°
OBFCBGH28H29120.0°120.0°
OBFCBECBDH25119.6°120.0°
OBFCBECBDH26119.6°120.0°
OBFCBECBDNAT54.9°65.0°
OBFCBECBDH23174.3°55.0°
OBFCBECBDH2464.5°174.9°
OBFCBEH25H26121.2°120.0°
CBEOBFCBGH27180.0°180.0°
CBEOBFCBGH2860.0°60.0°
CBEOBFCBGH2960.0°60.0°
NBJCBICAQCAP150.7°114.2°
NBJCBICAQCAR27.1°65.6°
CBECBDNATH23119.4°120.0°
CBECBDNATH24119.4°120.1°
CBECBDNATCAP99.4°179.9°
CBECBDNATH22139.0°0.1°
CBECBDH23H24121.7°120.0°
CBDCBEH25H26121.2°120.0°
CBICAQCAPNAT2.0°0.2°
CBICAQCAPCAR177.8°179.9°
CBICAQCAPCAO178.2°179.9°
CBICAQCARNAS178.7°180.0°
CBICAQCARH211.3°0.1°
CBDNATCAPH22121.6°179.9°
CBDNATCAPCAQ173.5°180.0°
CBDNATCAPCAO6.2°0.3°
NATCBDH23H24121.7°120.0°
NATCBDCBEH2564.7°175.1°
NATCBDCBEH26174.5°55.1°
NATCAPCAQCAO179.7°179.7°
NATCAPCAQCAR179.8°179.9°
NATCAPCAOCAN179.3°179.7°
NATCAPCAOH200.6°0.3°
CAPNATCBDH2320.0°60.1°
CAPNATCBDH24141.2°59.9°
CAPCAQCARNAS0.8°0.2°
CAQCAPCAOCAN0.9°0.1°
CAQCAPCAOH20179.1°180.0°
CAPCAQCARH21179.2°179.7°
CAQCAPNATH2251.9°0.1°
CARCAQCAPCAO0.4°0.2°
CAQCARNASH21180.0°179.9°
CAQCARNASCAN1.8°0.1°
CAPCAOCANH20180.0°179.9°
CAPCAOCANNAS1.8°0.3°
CAPCAOCANNAM176.1°180.0°
CAOCAPNATH22127.9°179.8°
CARNASCANCAO2.3°0.4°
CARNASCANNAM177.1°180.0°
CAOCANNASNAM174.8°179.6°
CAOCANNAMCAK18.1°174.9°
CAOCANNAMH19161.9°5.1°
NASCANNAMCAK167.5°4.8°
NASCANNAMH1912.5°175.3°
NASCANCAOH20178.2°179.7°
CANNASCARH21178.2°180.0°
CANNAMCAKOAL9.0°5.1°
CANNAMCAKH19180.0°180.0°
CANNAMCAKCAI172.4°174.9°
NAMCANCAOH203.9°0.1°
OALCAKNAMCAI178.6°180.0°
OALCAKCAICAH0.3°179.9°
OALCAKCAICAE175.6°0.3°
OALCAKNAMH19171.0°174.9°
NAMCAKCAICAH178.9°0.1°
NAMCAKCAICAE5.8°179.7°
CAKCAICAHCAE176.0°179.7°
CAKCAICAHNAG178.1°180.0°
CAKCAICAENAF2.7°0.3°
CAKCAICAECAD178.2°179.9°
CAKCAICAHH141.9°0.1°
CAICAKNAMH197.6°5.1°
CAICAHNAGH14180.0°180.0°
CAHCAICAENAF178.8°180.0°
CAHCAICAECAD2.1°0.4°
CAICAHNAGCAD1.2°0.1°
CAICAHNAGCAU178.3°179.7°
CAECAICAHNAG2.0°0.3°
CAICAENAFCAD179.0°179.5°
CAICAENAFCAA178.1°179.5°
CAICAECADNAG1.3°0.3°
CAICAECADCAC178.5°179.6°
CAECAICAHH14178.0°179.8°
CAHNAGCADCAE0.0°0.2°
CAHNAGCADCAU179.5°179.8°
CAHNAGCADCAC179.7°179.8°
CAHNAGCAUCAV118.3°94.7°
CAHNAGCAUH122.1°145.3°
CAHNAGCAUH13121.3°25.3°
NAFCAECADNAG179.5°180.0°
NAFCAECADCAC0.7°0.0°
CAENAFCAACAJ179.6°180.0°
CAENAFCAACAB0.7°0.0°
CADCAENAFCAA0.9°0.0°
CAECADNAGCAC179.8°180.0°
CAECADNAGCAU179.6°179.9°
CAECADCACCAB0.4°0.0°
CAECADCACH15179.6°180.0°
NAFCAACAJOBH91.7°180.0°
NAFCAACAJCAB178.9°180.0°
NAFCAACABCAC0.4°0.1°
NAFCAACABBRAW179.6°180.0°
NAFCAACAJH1688.3°0.0°
CADNAGCAUCAV61.2°85.0°
NAGCADCACCAB179.9°179.9°
CADNAGCAUH12178.4°35.0°
CADNAGCAUH1359.2°155.0°
CADNAGCAHH14178.7°180.0°
NAGCADCACH150.1°0.0°
CAUNAGCADCAC0.2°0.0°
NAGCAUCAVH12120.4°120.1°
NAGCAUCAVH13120.4°120.0°
NAGCAUCAVNAX116.7°180.0°
NAGCAUCAVH10122.3°60.0°
NAGCAUCAVH114.3°60.0°
NAGCAUH12H13118.8°120.0°
CAUNAGCAHH141.7°0.3°
OBHCAJCAAH16180.0°180.0°
OBHCAJCAACAB89.5°0.0°
CADCACCABCAA0.2°0.1°
CADCACCABH15180.0°179.9°
CADCACCABBRAW179.4°180.0°
CAJCAACABCAC179.3°180.0°
CAJCAACABBRAW1.5°0.0°
CAACABCACBRAW179.2°179.9°
CAACABCACH15179.8°180.0°
CABCAACAJH1690.5°180.0°
CAUCAVNAXCBC38.9°170.0°
CAUCAVNAXH10121.0°120.0°
CAUCAVNAXH11121.0°120.0°
CAUCAVNAXCAY160.7°66.4°
CAUCAVH10H11116.8°119.9°
CAVCAUH12H13118.7°120.0°
CBBCBCNAXH7120.0°119.9°
CBBCBCNAXH8120.0°119.9°
CBCCBBOBAH5119.9°119.9°
CBCCBBOBAH6120.0°120.0°
CBBCBCNAXCAV159.4°177.6°
CBBCBCNAXCAY38.8°58.6°
CBCCBBOBACAZ23.5°58.7°
CBCCBBH5H6120.2°120.2°
CBBCBCH7H8120.1°120.1°
NAXCBCCBBOBA67.8°56.9°
CBCNAXCAVCAY121.8°123.6°
CBCNAXCAYCAZ26.1°58.6°
CBCNAXCAYH1146.4°178.6°
CBCNAXCAYH294.2°61.3°
NAXCBCCBBH552.2°176.8°
NAXCBCCBBH6172.3°63.1°
NAXCBCH7H8120.0°120.1°
CBCNAXCAVH1082.1°70.0°
CBCNAXCAVH11159.9°50.0°
CBBOBACAZCAY39.5°58.7°
CBBOBACAZH380.2°178.6°
CBBOBACAZH4159.1°61.3°
OBACBBH5H6120.2°120.1°
OBACBBCBCH752.2°63.1°
OBACBBCBCH8172.2°176.8°
CAVNAXCAYCAZ98.5°177.6°
CAVNAXCAYH121.8°57.6°
CAVNAXCAYH2141.2°62.5°
CAVNAXCBCH739.4°62.5°
CAVNAXCBCH880.6°57.7°
NAXCAVH10H11116.8°120.0°
NAXCAVCAUH123.7°59.9°
NAXCAVCAUH13122.9°60.0°
NAXCAYCAZH1120.3°120.0°
NAXCAYCAZH2120.3°120.0°
NAXCAYCAZOBA69.8°56.9°
NAXCAYH1H2119.1°120.1°
NAXCAYCAZH349.9°176.8°
NAXCAYCAZH4170.6°63.1°
CAYNAXCBCH781.3°61.3°
CAYNAXCBCH8158.8°178.6°
CAYNAXCAVH1039.7°53.7°
CAYNAXCAVH1178.3°173.7°
BRAWCABCACH150.6°0.1°
CAYCAZOBAH3119.6°119.9°
CAYCAZOBAH4119.6°120.0°
CAZCAYH1H2119.1°120.1°
CAYCAZH3H4121.0°120.1°
OBACAZCAYH1169.9°176.8°
OBACAZCAYH250.5°63.1°
OBACAZH3H4121.0°120.1°
CAZOBACBBH596.4°178.6°
CAZOBACBBH6143.5°61.3°
H1CAYCAZH370.4°63.3°
H1CAYCAZH450.3°56.8°
H2CAYCAZH3170.2°56.8°
H2CAYCAZH469.1°176.9°
H5CBBCBCH7172.2°56.8°
H5CBBCBCH867.8°63.3°
H6CBBCBCH767.7°177.0°
H6CBBCBCH852.3°56.9°
H10CAVCAUH12117.3°179.9°
H10CAVCAUH131.9°60.0°
H11CAVCAUH12124.7°60.1°
H11CAVCAUH13116.1°180.0°
H22NATCBDH23101.6°120.1°
H22NATCBDH2419.6°120.0°
H23CBDCBEH2554.8°65.0°
H23CBDCBEH2666.0°175.0°
H24CBDCBEH25175.9°55.0°
H24CBDCBEH2655.1°65.0°
H27CBGH28H29119.9°120.0°

224931

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