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671

Bonds
First atomSecond atomBond order typeDistance
(experimental model)
Distance
(ideal model)
Properties
CADCAEdoub1.39Å1.39ÅAromatic
CADCALsing1.36Å1.39ÅAromatic
CAECANsing1.36Å1.40ÅAromatic
CALCBAdoub1.41Å1.40ÅAromatic
CANCBBdoub1.40Å1.40ÅAromatic
CBACBBsing1.42Å1.39ÅAromatic
CBACAMsing1.41Å1.39ÅAromatic
CBBCAZsing1.41Å1.41ÅAromatic
CAMCAFdoub1.36Å1.39ÅAromatic
CAZCBCsing1.51Å1.43Å
CAZCAGdoub1.36Å1.40ÅAromatic
CBCCAQsing1.54Å1.62Å
CBCNBDsing1.47Å1.50Å
CAQCAOsing1.55Å1.47Å
OABCAVdoub1.22Å1.23Å
CAFCAGsing1.39Å1.39ÅAromatic
CANsing1.46Å1.47Å
CACsing1.51Å1.53Å
CAVNsing1.35Å1.35Å
CAVNAUsing1.35Å1.35Å
NBDCsing1.35Å1.35Å
NBDCASsing1.47Å1.46Å
CARNAUsing1.47Å1.46Å
CARCAYsing1.51Å1.41Å
CAOCASsing1.55Å1.55Å
COdoub1.21Å1.23Å
CAYCAKdoub1.38Å1.39ÅAromatic
CAYCAJsing1.38Å1.39ÅAromatic
CAKCAIsing1.38Å1.39ÅAromatic
CAJCAHdoub1.38Å1.39ÅAromatic
CAICAXdoub1.39Å1.39ÅAromatic
CAHCAXsing1.39Å1.39ÅAromatic
CAXNAAsing1.40Å1.33Å
CAJH1sing1.08Å1.08Å
CAHH2sing1.08Å1.08Å
NAAH3sing0.97Å1.00Å
NAAH4sing0.97Å1.00Å
CAIH5sing1.08Å1.08Å
CAKH6sing1.08Å1.08Å
CARH7sing1.09Å1.10Å
CARH8sing1.09Å1.10Å
NAUH9sing0.97Å1.00Å
NH10sing0.97Å1.00Å
CAH11sing1.09Å1.10Å
CAH12sing1.09Å1.10Å
CASH13sing1.09Å1.10Å
CASH14sing1.09Å1.10Å
CAOH15sing1.09Å1.10Å
CAOH16sing1.09Å1.10Å
CAQH17sing1.09Å1.10Å
CAQH18sing1.09Å1.10Å
CBCH19sing1.09Å1.10Å
CANH20sing1.08Å1.08Å
CAEH21sing1.08Å1.08Å
CADH22sing1.08Å1.08Å
CALH23sing1.08Å1.08Å
CAMH24sing1.08Å1.08Å
CAFH25sing1.08Å1.08Å
CAGH26sing1.08Å1.08Å
Angles
First atomSecond atomThird atomAngle
(experimental model)
Angle
(ideal model)
CAECADCAL118.6°121.0°
CADCAECAN120.2°121.0°
CADCAEH21119.9°119.5°
CAECADH22120.7°119.5°
CADCALCBA121.0°119.6°
CALCADH22120.7°119.5°
CADCALH23119.5°120.2°
CAECANCBB121.6°119.6°
CAECANH20119.2°120.1°
CANCAEH21119.9°119.5°
CALCBACBB121.1°119.4°
CALCBACAM118.9°121.2°
CBACALH23119.5°120.2°
CANCBBCBA117.5°119.4°
CANCBBCAZ121.2°121.2°
CBBCANH20119.2°120.2°
CBBCBACAM120.0°119.4°
CBACBBCAZ121.3°119.4°
CBACAMCAF120.2°119.6°
CBACAMH24119.9°120.2°
CBBCAZCBC116.9°120.2°
CBBCAZCAG116.8°119.6°
CAMCAFCAG119.4°121.0°
CAFCAMH24119.9°120.2°
CAMCAFH25120.3°119.5°
CBCCAZCAG126.3°120.2°
CAZCBCCAQ110.8°109.9°
CAZCBCNBD106.1°109.6°
CAZCBCH19114.5°110.0°
CAZCAGCAF122.3°121.0°
CAZCAGH26118.9°119.5°
CAQCBCNBD99.6°107.3°
CBCCAQCAO98.2°102.9°
CBCCAQH17112.2°110.9°
CBCCAQH18112.2°110.7°
CAQCBCH19111.5°109.9°
CBCNBDC130.1°125.6°
CBCNBDCAS101.4°108.7°
NBDCBCH19113.3°110.2°
CAQCAOCAS87.1°101.6°
CAQCAOH15114.7°111.0°
CAQCAOH16114.7°111.1°
CAOCAQH17112.2°110.7°
CAOCAQH18112.2°110.7°
OABCAVN121.8°120.0°
OABCAVNAU122.4°120.0°
CAGCAFH25120.3°119.5°
CAFCAGH26118.9°119.5°
NCAC108.6°109.5°
CANCAV123.9°120.1°
CANH10118.0°120.0°
NCAH11109.7°109.4°
NCAH12109.7°109.5°
CACNBD115.6°120.0°
CACO119.9°120.0°
CCAH11109.7°109.5°
CCAH12109.7°109.5°
NCAVNAU115.8°120.0°
CAVNH10118.0°120.0°
CAVNAUCAR125.4°120.1°
CAVNAUH9117.3°120.0°
CNBDCAS128.2°125.6°
NBDCO124.4°120.0°
NBDCASCAO107.7°104.8°
NBDCASH13109.9°110.3°
NBDCASH14109.9°110.4°
NAUCARCAY107.9°109.5°
NAUCARH7109.8°109.4°
NAUCARH8109.9°109.4°
CARNAUH9117.3°119.9°
CARCAYCAK121.7°119.9°
CARCAYCAJ118.9°119.9°
CAYCARH7109.9°109.5°
CAYCARH8109.9°109.5°
CAOCASH13109.9°110.4°
CAOCASH14109.9°110.5°
CASCAOH15114.7°111.0°
CASCAOH16114.7°111.0°
CAKCAYCAJ119.4°120.1°
CAYCAKCAI120.2°120.1°
CAYCAKH6119.9°120.0°
CAYCAJCAH120.5°120.1°
CAYCAJH1119.8°119.9°
CAKCAICAX120.1°119.9°
CAKCAIH5120.0°120.1°
CAICAKH6119.9°119.9°
CAJCAHCAX120.2°119.9°
CAHCAJH1119.8°120.0°
CAJCAHH2119.9°120.1°
CAICAXCAH119.7°119.8°
CAICAXNAA120.7°120.1°
CAXCAIH5120.0°120.0°
CAHCAXNAA119.6°120.1°
CAXCAHH2119.9°120.0°
CAXNAAH3109.5°120.0°
CAXNAAH4109.4°120.0°
H3NAAH4109.5°120.0°
H7CARH8109.5°109.4°
H11CAH12109.4°109.4°
H13CASH14109.5°110.4°
H15CAOH16109.5°110.9°
H17CAQH18109.5°110.6°
Dihedrals
First atomSecond atomThird atomFourth atomTorsion
(experimental model)
Torsion
(ideal model)
CAECADCALH22180.0°180.0°
CADCAECANH21180.0°180.0°
CAECADCALCBA0.4°0.0°
CADCAECANCBB0.1°0.0°
CADCAECANH20179.9°180.0°
CAECADCALH23179.6°180.0°
CALCADCAECAN0.4°0.0°
CADCALCBAH23180.0°180.0°
CADCALCBACBB0.2°0.0°
CADCALCBACAM180.0°180.0°
CALCADCAEH21179.6°180.0°
CAECANCBBH20180.0°180.0°
CAECANCBBCBA0.2°0.1°
CAECANCBBCAZ179.8°180.0°
CANCAECADH22179.6°180.0°
CALCBACBBCAN0.2°0.1°
CALCBACBBCAM179.8°179.9°
CALCBACBBCAZ179.8°180.0°
CALCBACAMCAF179.5°180.0°
CBACALCADH22179.6°180.0°
CALCBACAMH240.6°0.0°
CANCBBCBACAZ180.0°180.0°
CANCBBCBACAM179.7°180.0°
CANCBBCAZCBC0.2°0.0°
CANCBBCAZCAG177.8°179.7°
CBBCANCAEH21179.9°180.0°
CBBCBACAMCAF0.4°0.1°
CBACBBCAZCBC179.7°180.0°
CBACBBCAZCAG2.2°0.3°
CBACBBCANH20179.8°179.9°
CBBCBACALH23179.8°180.0°
CBBCBACAMH24179.6°180.0°
CAMCBACBBCAZ0.4°0.1°
CBACAMCAFH24180.0°180.0°
CBACAMCAFCAG0.8°0.3°
CAMCBACALH230.0°0.1°
CBACAMCAFH25179.1°180.0°
CBBCAZCBCCAG177.8°179.7°
CBBCAZCBCCAQ87.2°86.7°
CBBCAZCBCNBD165.7°155.6°
CBBCAZCAGCAF3.5°0.5°
CBBCAZCBCH1939.9°34.3°
CAZCBBCANH200.2°0.0°
CBBCAZCAGH26176.5°179.7°
CAMCAFCAGCAZ2.9°0.5°
CAMCAFCAGH25180.0°179.7°
CAMCAFCAGH26177.1°179.7°
CAZCBCCAQNBD111.4°119.1°
CAZCBCCAQH19128.7°121.1°
CAZCBCNBDH19126.5°121.2°
CAZCBCCAQCAO61.0°141.6°
CBCCAZCAGCAF178.7°179.7°
CAZCBCNBDC82.8°61.7°
CAZCBCNBDCAS103.6°118.6°
CAZCBCCAQH17179.1°23.2°
CAZCBCCAQH1857.1°100.0°
CBCCAZCAGH261.3°0.0°
CAGCAZCBCCAQ95.0°93.5°
CAGCAZCBCNBD12.2°24.1°
CAZCAGCAFH26180.0°179.7°
CAGCAZCBCH19137.9°145.4°
CAZCAGCAFH25177.1°179.7°
CAQCBCNBDH19118.5°119.5°
CBCCAQCAOH17118.2°118.6°
CBCCAQCAOH18118.1°118.3°
CAQCBCNBDC162.1°179.0°
CAQCBCNBDCAS11.4°0.7°
CBCCAQCAOCAS61.2°35.7°
CBCCAQCAOH15177.2°153.7°
CBCCAQCAOH1654.8°82.4°
CBCCAQH17H18125.3°123.3°
NBDCBCCAQCAO50.5°22.5°
CBCNBDCCA0.0°179.7°
CBCNBDCCAS172.0°179.7°
CBCNBDCASCAO28.9°23.9°
CBCNBDCO174.4°0.2°
CBCNBDCASH13148.6°94.9°
CBCNBDCASH1490.8°142.9°
NBDCBCCAQH1767.7°95.9°
NBDCBCCAQH18168.5°140.9°
CAQCAOCASNBD59.2°37.0°
CAQCAOCASH15116.0°118.1°
CAQCAOCASH16116.0°118.2°
CAQCAOCASH13178.9°81.8°
CAQCAOCASH1460.5°155.9°
CAQCAOH15H16130.6°124.0°
CAOCAQH17H18125.2°123.1°
CAOCAQCBCH19170.3°97.2°
OABCAVNCA3.1°0.0°
OABCAVNNAU176.9°180.0°
OABCAVNAUCAR3.0°0.0°
OABCAVNAUH9177.0°180.0°
OABCAVNH10176.9°180.0°
CAGCAFCAMH24179.2°179.7°
NCACH11119.9°120.0°
NCACH12119.9°120.0°
CANCAVH10180.0°180.0°
CANCAVNAU180.0°180.0°
NCACNBD162.6°180.0°
NCACO12.0°0.0°
NCAH11H12120.4°119.9°
CCANCAV90.7°180.0°
CACNBDO174.3°179.9°
CACNBDCAS171.9°0.0°
CCANH1089.3°0.0°
CCAH11H12120.4°120.0°
NCAVNAUCAR180.0°180.0°
NCAVNAUH90.0°0.0°
CAVNCAH1129.2°60.0°
CAVNCAH12149.4°59.9°
CAVNAUCARH9180.0°180.0°
CAVNAUCARCAY124.0°180.0°
CAVNAUCARH7116.3°59.9°
CAVNAUCARH84.2°60.0°
NAUCAVNH100.0°0.0°
CNBDCASCAO157.4°155.9°
NBDCCAH1142.7°60.0°
NBDCCAH1277.5°60.0°
CNBDCASH1337.6°85.4°
CNBDCASH1482.9°36.9°
CNBDCBCH1943.7°59.5°
NBDCASCAOH13119.7°118.8°
NBDCASCAOH14119.7°118.9°
CASNBDCO2.4°179.9°
NBDCASH13H14120.8°122.2°
NBDCASCAOH15175.2°155.1°
NBDCASCAOH1656.8°81.2°
CASNBDCBCH19129.9°120.3°
NAUCARCAYH7119.7°120.0°
NAUCARCAYH8119.8°120.0°
NAUCARCAYCAK138.5°90.0°
NAUCARCAYCAJ41.3°90.5°
NAUCARH7H8120.7°119.9°
CARCAYCAKCAJ179.8°179.4°
CARCAYCAKCAI179.6°180.0°
CARCAYCAJCAH179.7°180.0°
CARCAYCAJH10.3°0.3°
CARCAYCAKH60.4°0.3°
CAYCARH7H8120.8°120.1°
CAYCARNAUH956.0°0.0°
CAOCASH13H14120.8°122.4°
CASCAOH15H16130.6°123.8°
CASCAOCAQH1756.9°82.9°
CASCAOCAQH18179.4°154.0°
OCCAH11131.9°120.0°
OCCAH12107.9°120.0°
CAYCAKCAIH6180.0°179.7°
CAKCAYCAJCAH0.5°0.6°
CAYCAKCAICAX0.4°0.3°
CAKCAYCAJH1179.5°179.7°
CAYCAKCAIH5179.6°179.7°
CAKCAYCARH718.8°150.0°
CAKCAYCARH8101.7°30.0°
CAJCAYCAKCAI0.6°0.6°
CAYCAJCAHH1180.0°179.7°
CAYCAJCAHCAX0.2°0.3°
CAYCAJCAHH2179.8°179.8°
CAJCAYCAKH6179.4°179.7°
CAJCAYCARH7161.0°29.4°
CAJCAYCARH878.5°149.5°
CAKCAICAXH5180.0°180.0°
CAKCAICAXCAH0.1°0.1°
CAKCAICAXNAA179.7°180.0°
CAJCAHCAXCAI0.0°0.1°
CAJCAHCAXH2180.0°179.9°
CAJCAHCAXNAA179.8°180.0°
CAICAXCAHNAA179.7°179.9°
CAICAXCAHH2180.0°180.0°
CAICAXNAAH3180.0°179.9°
CAICAXNAAH460.0°0.1°
CAXCAICAKH6179.6°179.9°
CAXCAHCAJH1179.8°180.0°
CAHCAXNAAH30.3°0.0°
CAHCAXNAAH4119.7°180.0°
CAHCAXCAIH5179.9°180.0°
NAACAXCAHH20.2°0.1°
CAXNAAH3H4120.0°180.0°
NAACAXCAIH50.3°0.1°
H1CAJCAHH20.2°0.0°
H5CAICAKH60.4°0.0°
H7CARNAUH963.7°120.0°
H8CARNAUH9175.8°120.1°
H10NCAH11150.8°120.0°
H10NCAH1230.6°120.1°
H13CASCAOH1565.1°36.3°
H13CASCAOH1663.0°160.1°
H14CASCAOH1555.5°86.0°
H14CASCAOH16176.5°37.7°
H15CAOCAQH1759.1°35.2°
H15CAOCAQH1864.7°87.9°
H16CAOCAQH17172.9°159.1°
H16CAOCAQH1863.4°36.0°
H17CAQCBCH1952.2°144.3°
H18CAQCBCH1971.6°21.1°
H20CANCAEH210.1°0.0°
H21CAECADH220.4°0.0°
H22CADCALH230.4°0.0°
H24CAMCAFH250.8°0.0°
H25CAFCAGH262.9°0.0°

224931

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