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P07

Bonds
First atomSecond atomBond order typeDistance
(experimental model)
Distance
(ideal model)
Properties
CAKCAMsing1.53Å1.51Å
CAMNBAsing1.46Å1.54Å
NBANAQsing1.29Å1.35ÅAromatic
NBACAYsing1.36Å1.35ÅAromatic
NAQNAPdoub1.29Å1.23ÅAromatic
NAPCAXsing1.34Å1.35ÅAromatic
CAXCAYdoub1.38Å1.38ÅAromatic
CAXCATsing1.48Å1.34Å
CAYCAUsing1.48Å1.38Å
CAUCAIsing1.39Å1.43ÅAromatic
CAUCASdoub1.40Å1.39ÅAromatic
CAICAEdoub1.38Å1.41ÅAromatic
CAECACsing1.38Å1.39ÅAromatic
CACCAGdoub1.38Å1.42ÅAromatic
CAGCASsing1.39Å1.40ÅAromatic
CASCAWsing1.48Å1.39Å
CAWNAOsing1.34Å1.34ÅAromatic
CAWCAZdoub1.38Å1.38ÅAromatic
NAONARdoub1.29Å1.24ÅAromatic
NARNBBsing1.29Å1.34ÅAromatic
NBBCANsing1.46Å1.44Å
NBBCAZsing1.36Å1.40ÅAromatic
CANCALsing1.53Å1.60Å
CAZCAVsing1.47Å1.41Å
CAVCATsing1.40Å1.39ÅAromatic
CAVCAJdoub1.39Å1.40ÅAromatic
CATCAHdoub1.39Å1.40ÅAromatic
CAHCADsing1.38Å1.40ÅAromatic
CADCAFdoub1.38Å1.41ÅAromatic
CAFCAJsing1.37Å1.44ÅAromatic
CAKHAK1sing1.09Å1.10Å
CAKHAK2sing1.09Å1.10Å
CAKHAK3sing1.09Å1.10Å
CAMHAM1sing1.09Å1.10Å
CAMHAM2sing1.09Å1.10Å
CAIHAIsing1.08Å1.08Å
CAEHAEsing1.08Å1.08Å
CACHACsing1.08Å1.08Å
CAGHAGsing1.08Å1.08Å
CANHAN1sing1.09Å1.10Å
CANHAN2sing1.09Å1.10Å
CALHAL1sing1.09Å1.10Å
CALHAL2sing1.09Å1.10Å
CALHAL3sing1.09Å1.10Å
CAJHAJsing1.08Å1.08Å
CAHHAHsing1.08Å1.08Å
CADHADsing1.08Å1.08Å
CAFHAFsing1.08Å1.08Å
Angles
First atomSecond atomThird atomAngle
(experimental model)
Angle
(ideal model)
CAKCAMNBA117.1°109.5°
CAMCAKHAK1109.5°109.5°
CAMCAKHAK2109.5°109.5°
CAMCAKHAK3109.5°109.4°
CAKCAMHAM1107.6°109.5°
CAKCAMHAM2107.5°109.5°
CAMNBANAQ124.7°126.0°
CAMNBACAY125.8°126.0°
NBACAMHAM1107.5°109.4°
NBACAMHAM2107.5°109.5°
NAQNBACAY109.2°108.1°
NBANAQNAP108.3°111.0°
NBACAYCAX104.3°105.8°
NBACAYCAU123.3°126.7°
NAQNAPCAX111.9°109.1°
NAPCAXCAY106.2°106.1°
NAPCAXCAT123.2°126.5°
CAYCAXCAT130.5°127.4°
CAXCAYCAU132.3°127.6°
CAXCATCAV121.5°120.7°
CAXCATCAH119.4°119.9°
CAYCAUCAI116.5°120.0°
CAYCAUCAS126.5°120.4°
CAICAUCAS116.9°119.6°
CAUCAICAE125.9°120.0°
CAUCAIHAI117.1°120.0°
CAUCASCAG117.8°119.6°
CAUCASCAW121.2°120.4°
CAICAECAC116.1°120.3°
CAECAIHAI117.1°120.0°
CAICAEHAE121.9°119.9°
CAECACCAG118.5°120.3°
CACCAEHAE122.0°119.8°
CAECACHAC120.7°119.8°
CACCAGCAS124.7°120.1°
CAGCACHAC120.8°119.8°
CACCAGHAG117.6°120.0°
CAGCASCAW120.9°120.0°
CASCAGHAG117.6°119.9°
CASCAWNAO124.7°126.5°
CASCAWCAZ129.8°127.5°
NAOCAWCAZ105.3°106.0°
CAWNAONAR113.5°109.0°
CAWCAZNBB104.8°105.8°
CAWCAZCAV132.8°127.5°
NAONARNBB108.5°111.1°
NARNBBCAN122.9°126.0°
NARNBBCAZ107.8°108.1°
CANNBBCAZ129.0°126.0°
NBBCANCAL112.5°109.5°
NBBCANHAN1108.7°109.5°
NBBCANHAN2108.7°109.5°
NBBCAZCAV122.3°126.7°
CALCANHAN1108.7°109.5°
CALCANHAN2108.7°109.5°
CANCALHAL1109.5°109.5°
CANCALHAL2109.5°109.5°
CANCALHAL3109.5°109.5°
CAZCAVCAT125.9°120.3°
CAZCAVCAJ114.9°120.0°
CATCAVCAJ119.2°119.7°
CAVCATCAH119.1°119.3°
CAVCAJCAF123.4°120.3°
CAVCAJHAJ118.3°120.0°
CATCAHCAD121.9°120.0°
CATCAHHAH119.1°120.0°
CAHCADCAF121.3°120.4°
CADCAHHAH119.0°120.0°
CAHCADHAD119.4°119.8°
CADCAFCAJ115.2°120.2°
CAFCADHAD119.3°119.8°
CADCAFHAF122.4°119.9°
CAFCAJHAJ118.3°119.7°
CAJCAFHAF122.4°120.0°
HAK1CAKHAK2109.4°109.5°
HAK1CAKHAK3109.5°109.4°
HAK2CAKHAK3109.5°109.5°
HAM1CAMHAM2109.5°109.4°
HAN1CANHAN2109.5°109.4°
HAL1CALHAL2109.4°109.5°
HAL1CALHAL3109.5°109.4°
HAL2CALHAL3109.5°109.5°
Dihedrals
First atomSecond atomThird atomFourth atomTorsion
(experimental model)
Torsion
(ideal model)
CAKCAMNBAHAM1121.1°120.0°
CAKCAMNBAHAM2121.1°120.1°
CAKCAMNBANAQ35.0°90.0°
CAKCAMNBACAY151.6°90.3°
CAMCAKHAK1HAK2120.0°120.0°
CAMCAKHAK1HAK3120.0°120.0°
CAMCAKHAK2HAK3120.0°120.0°
CAKCAMHAM1HAM2116.5°120.0°
CAMNBANAQCAY174.3°179.8°
CAMNBANAQNAP171.5°179.9°
CAMNBACAYCAX173.2°179.7°
CAMNBACAYCAU10.2°0.2°
NBACAMCAKHAK1180.0°60.0°
NBACAMCAKHAK260.0°60.0°
NBACAMCAKHAK360.0°180.0°
NBACAMHAM1HAM2116.5°120.0°
NBANAQNAPCAX3.5°0.0°
NAQNBACAYCAX1.1°0.5°
NAQNBACAYCAU175.6°179.6°
NAQNBACAMHAM186.1°30.0°
NAQNBACAMHAM2156.1°149.9°
CAYNBANAQNAP2.8°0.3°
NBACAYCAXNAP0.9°0.5°
NBACAYCAXCAU176.2°179.9°
NBACAYCAXCAT176.1°179.7°
NBACAYCAUCAI54.7°63.2°
NBACAYCAUCAS126.9°116.8°
CAYNBACAMHAM187.3°149.8°
CAYNBACAMHAM230.5°29.8°
NAQNAPCAXCAY2.8°0.4°
NAQNAPCAXCAT174.5°179.8°
NAPCAXCAYCAT177.0°179.8°
NAPCAXCAYCAU177.1°179.5°
NAPCAXCATCAV129.7°117.3°
NAPCAXCATCAH48.9°63.1°
CAXCAYCAUCAI120.9°116.9°
CAXCAYCAUCAS57.5°63.1°
CAYCAXCATCAV53.8°62.9°
CAYCAXCATCAH127.6°116.6°
CATCAXCAYCAU0.1°0.3°
CAXCATCAVCAZ1.2°0.3°
CAXCATCAVCAH178.6°179.6°
CAXCATCAVCAJ179.4°179.9°
CAXCATCAHCAD179.9°179.9°
CAXCATCAHHAH0.1°0.1°
CAYCAUCAICAS178.6°180.0°
CAYCAUCAICAE177.7°180.0°
CAYCAUCASCAG178.5°179.9°
CAYCAUCASCAW2.7°0.0°
CAYCAUCAIHAI2.3°0.0°
CAUCAICAEHAI180.0°180.0°
CAUCAICAECAC2.3°0.1°
CAICAUCASCAG3.1°0.1°
CAICAUCASCAW175.7°180.0°
CAUCAICAEHAE177.7°180.0°
CASCAUCAICAE3.7°0.0°
CAUCASCAGCAC1.4°0.1°
CAUCASCAGCAW178.8°180.0°
CAUCASCAWNAO136.7°116.9°
CAUCASCAWCAZ49.1°63.1°
CASCAUCAIHAI176.3°180.0°
CAUCASCAGHAG178.5°179.9°
CAICAECACHAE180.0°179.9°
CAICAECACCAG0.4°0.1°
CAICAECACHAC179.7°179.9°
CAECACCAGHAC180.0°180.0°
CAECACCAGCAS0.0°0.0°
CACCAECAIHAI177.7°179.9°
CAECACCAGHAG180.0°180.0°
CACCAGCASHAG180.0°180.0°
CACCAGCASCAW177.3°180.0°
CAGCACCAEHAE179.6°180.0°
CAGCASCAWNAO44.6°63.2°
CAGCASCAWCAZ129.7°116.8°
CASCAGCACHAC180.0°179.9°
CASCAWNAOCAZ175.4°180.0°
CASCAWNAONAR178.7°179.9°
CASCAWCAZNBB179.4°179.9°
CASCAWCAZCAV2.0°0.3°
CAWCASCAGHAG2.7°0.0°
CAWNAONARNBB0.7°0.1°
NAOCAWCAZNBB4.3°0.1°
NAOCAWCAZCAV173.1°179.7°
CAZCAWNAONAR3.3°0.1°
CAWCAZNBBNAR4.0°0.1°
CAWCAZNBBCAN177.4°179.9°
CAWCAZNBBCAV177.7°179.9°
CAWCAZCAVCAT55.3°63.5°
CAWCAZCAVCAJ123.0°116.7°
NAONARNBBCAN176.1°179.9°
NAONARNBBCAZ2.2°0.0°
NARNBBCANCAZ172.5°179.9°
NARNBBCANCAL29.4°89.9°
NARNBBCAZCAV173.7°179.8°
NARNBBCANHAN191.1°150.0°
NARNBBCANHAN2149.8°30.1°
NBBCANCALHAN1120.4°120.1°
NBBCANCALHAN2120.5°120.0°
CANNBBCAZCAV0.3°0.3°
NBBCANHAN1HAN2118.6°120.0°
NBBCANCALHAL1180.0°180.0°
NBBCANCALHAL260.0°59.9°
NBBCANCALHAL360.0°60.1°
CAZNBBCANCAL158.1°90.0°
NBBCAZCAVCAT127.7°116.7°
NBBCAZCAVCAJ54.0°63.1°
CAZNBBCANHAN181.5°30.0°
CAZNBBCANHAN237.6°150.0°
CALCANHAN1HAN2118.6°120.0°
CANCALHAL1HAL2120.0°120.1°
CANCALHAL1HAL3120.0°120.0°
CANCALHAL2HAL3120.0°120.0°
CAZCAVCATCAJ178.2°179.8°
CAZCAVCATCAH179.7°179.8°
CAZCAVCAJCAF180.0°179.5°
CAZCAVCAJHAJ0.0°0.0°
CAVCATCAHCAD1.5°0.5°
CATCAVCAJCAF1.6°0.3°
CATCAVCAJHAJ178.4°179.8°
CAVCATCAHHAH178.5°179.5°
CAJCAVCATCAH2.1°0.4°
CAVCAJCAFCAD0.4°0.9°
CAVCAJCAFHAJ180.0°179.5°
CAVCAJCAFHAF179.6°179.8°
CATCAHCADHAH180.0°180.0°
CATCAHCADCAF0.3°0.0°
CATCAHCADHAD179.7°180.0°
CAHCADCAFHAD180.0°180.0°
CAHCADCAFCAJ0.3°0.7°
CAHCADCAFHAF179.7°180.0°
CADCAFCAJHAF180.0°179.3°
CADCAFCAJHAJ179.6°179.6°
CAFCADCAHHAH179.7°180.0°
CAJCAFCADHAD179.7°179.3°
HAK1CAKHAK2HAK3120.0°120.0°
HAK1CAKCAMHAM158.9°59.9°
HAK1CAKCAMHAM258.9°179.9°
HAK2CAKCAMHAM161.1°180.0°
HAK2CAKCAMHAM2178.9°60.1°
HAK3CAKCAMHAM1178.9°60.0°
HAK3CAKCAMHAM261.1°60.0°
HAICAICAEHAE2.3°0.1°
HAECAECACHAC0.4°0.0°
HACCACCAGHAG0.0°0.0°
HAN1CANCALHAL159.6°59.9°
HAN1CANCALHAL2179.5°180.0°
HAN1CANCALHAL360.5°60.0°
HAN2CANCALHAL159.5°60.0°
HAN2CANCALHAL260.4°60.0°
HAN2CANCALHAL3179.6°180.0°
HAL1CALHAL2HAL3120.0°119.9°
HAJCAJCAFHAF0.4°0.3°
HAHCAHCADHAD0.3°0.0°
HADCADCAFHAF0.3°0.0°

246704

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