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PRD_002076

Bonds
First atomSecond atomBond order typeDistance
(experimental model)
Distance
(ideal model)
Properties
OAFCATdoub1.21Å1.23Å
CATOACsing1.34Å1.25Å
CATCAZsing1.51Å1.47Å
CAQCAZsing1.55Å1.53Å
CAQCAYsing1.55Å1.53Å
CAZNBBsing1.47Å1.44Å
CANCAYsing1.54Å1.53Å
CANCALsing1.54Å1.45Å
CAYCBAsing1.55Å1.54Å
CALCAOsing1.55Å1.53Å
NBBCBAsing1.47Å1.48Å
NBBCsing1.35Å1.37Å
OCdoub1.21Å1.23Å
CBACAOsing1.55Å1.53Å
CCAsing1.51Å1.53Å
CBCAsing1.53Å1.52Å
CANsing1.47Å1.50Å
NCAXsing1.47Å1.45Å
OAECASdoub1.21Å1.25Å
CAXCASsing1.51Å1.53Å
CAXCAPsing1.53Å1.52Å
CASOABsing1.34Å1.29Å
CAPCAMsing1.53Å1.53Å
CAMCAVsing1.51Å1.52Å
CAVCAKdoub1.38Å1.39ÅAromatic
CAVCAJsing1.38Å1.39ÅAromatic
CAKCAIsing1.38Å1.37ÅAromatic
CAJCAHdoub1.38Å1.39ÅAromatic
CAICAGdoub1.38Å1.36ÅAromatic
CAHCAGsing1.38Å1.38ÅAromatic
CAKH1sing1.08Å1.08Å
CAIH2sing1.08Å1.08Å
CAGH3sing1.08Å1.08Å
CAHH4sing1.08Å1.08Å
CAJH5sing1.08Å1.08Å
CAMH6sing1.09Å1.10Å
CAMH7sing1.09Å1.10Å
CAPH8sing1.09Å1.10Å
CAPH9sing1.09Å1.10Å
CAXH10sing1.09Å1.10Å
OABH11sing0.97Å0.95Å
NH12sing1.01Å1.00Å
CAH14sing1.09Å1.10Å
CBH15sing1.09Å1.10Å
CBH16sing1.09Å1.10Å
CBH17sing1.09Å1.10Å
CBAH18sing1.09Å1.10Å
CAOH19sing1.09Å1.10Å
CAOH20sing1.09Å1.10Å
CALH21sing1.09Å1.10Å
CALH22sing1.09Å1.10Å
CANH23sing1.09Å1.10Å
CANH24sing1.09Å1.10Å
CAYH25sing1.09Å1.10Å
CAQH26sing1.09Å1.10Å
CAQH27sing1.09Å1.10Å
CAZH28sing1.09Å1.10Å
OACH29sing0.97Å0.95Å
Angles
First atomSecond atomThird atomAngle
(experimental model)
Angle
(ideal model)
OAFCATOAC127.8°120.0°
OAFCATCAZ121.3°120.0°
OACCATCAZ110.7°120.0°
CATOACH29109.5°117.0°
CATCAZCAQ117.4°110.4°
CATCAZNBB115.4°110.6°
CATCAZH28105.8°110.4°
CAZCAQCAY105.4°101.8°
CAQCAZNBB105.8°105.0°
CAZCAQH26110.5°110.9°
CAZCAQH27110.5°111.0°
CAQCAZH28105.2°110.4°
CAQCAYCAN116.8°109.1°
CAQCAYCBA104.3°103.0°
CAQCAYH25110.3°112.8°
CAYCAQH26110.5°111.2°
CAYCAQH27110.5°110.6°
CAZNBBCBA112.3°108.8°
CAZNBBC120.2°125.6°
NBBCAZH28106.2°110.1°
CAYCANCAL106.6°106.7°
CANCAYCBA104.5°106.7°
CAYCANH23110.2°110.0°
CAYCANH24110.2°110.0°
CANCAYH25110.3°112.3°
CANCALCAO107.5°104.2°
CANCALH21110.0°110.5°
CANCALH22110.0°110.6°
CALCANH23110.2°110.1°
CALCANH24110.2°110.0°
CAYCBANBB104.8°107.1°
CAYCBACAO105.8°104.3°
CAYCBAH18109.0°112.6°
CBACAYH25110.1°112.4°
CALCAOCBA106.5°103.3°
CALCAOH19110.2°110.7°
CALCAOH20110.2°110.7°
CAOCALH21110.0°110.5°
CAOCALH22110.0°110.5°
CBANBBC127.5°125.6°
NBBCBACAO118.0°108.7°
NBBCBAH18109.8°111.8°
NBBCO119.9°120.0°
NBBCCA121.1°120.0°
OCCA118.9°120.0°
CAOCBAH18109.1°111.9°
CBACAOH19110.2°110.7°
CBACAOH20110.2°110.7°
CCACB114.7°109.5°
CCAN107.6°109.5°
CCAH14108.4°109.5°
CBCAN108.8°109.4°
CBCAH14108.5°109.4°
CACBH15109.5°109.5°
CACBH16109.5°109.5°
CACBH17109.5°109.4°
CANCAX114.4°111.0°
CANH12108.2°111.0°
NCAH14108.7°109.5°
NCAXCAS119.5°109.5°
NCAXCAP113.1°109.4°
NCAXH10104.0°109.5°
CAXNH12108.2°111.0°
OAECASCAX121.2°120.0°
OAECASOAB126.7°120.0°
CASCAXCAP111.5°109.5°
CAXCASOAB112.0°120.0°
CASCAXH10103.2°109.5°
CAXCAPCAM116.6°109.5°
CAXCAPH8107.7°109.5°
CAXCAPH9107.6°109.5°
CAPCAXH10103.3°109.4°
CASOABH11109.5°117.0°
CAPCAMCAV113.2°109.5°
CAPCAMH6108.5°109.4°
CAPCAMH7108.5°109.4°
CAMCAPH8107.6°109.5°
CAMCAPH9107.7°109.5°
CAMCAVCAK121.5°120.0°
CAMCAVCAJ120.7°120.0°
CAVCAMH6108.5°109.5°
CAVCAMH7108.5°109.5°
CAKCAVCAJ117.8°120.0°
CAVCAKCAI121.0°120.0°
CAVCAKH1119.5°120.0°
CAVCAJCAH120.9°120.0°
CAVCAJH5119.6°119.9°
CAKCAICAG120.6°120.0°
CAICAKH1119.5°120.0°
CAKCAIH2119.7°120.0°
CAJCAHCAG120.1°120.0°
CAJCAHH4119.9°120.0°
CAHCAJH5119.6°120.0°
CAICAGCAH119.6°120.0°
CAGCAIH2119.7°120.0°
CAICAGH3120.2°120.0°
CAHCAGH3120.2°120.1°
CAGCAHH4120.0°120.0°
H6CAMH7109.5°109.5°
H8CAPH9109.5°109.4°
H15CBH16109.5°109.5°
H15CBH17109.5°109.5°
H16CBH17109.5°109.5°
H19CAOH20109.5°110.6°
H21CALH22109.5°110.4°
H23CANH24109.5°110.0°
H26CAQH27109.5°110.9°
Dihedrals
First atomSecond atomThird atomFourth atomTorsion
(experimental model)
Torsion
(ideal model)
OAFCATOACCAZ173.8°179.9°
OAFCATCAZCAQ94.3°67.7°
OAFCATCAZNBB139.7°48.0°
OAFCATCAZH2822.6°170.1°
OAFCATOACH290.0°0.1°
OACCATCAZCAQ79.9°112.3°
OACCATCAZNBB46.0°132.1°
OACCATCAZH28163.1°10.0°
CATCAZCAQNBB130.5°119.1°
CATCAZCAQH28117.3°122.3°
CATCAZCAQCAY152.0°155.9°
CATCAZNBBH28116.9°122.2°
CATCAZNBBCBA138.7°143.4°
CATCAZNBBC42.4°36.4°
CATCAZCAQH2632.7°85.6°
CATCAZCAQH2788.6°38.2°
CAZCATOACH29173.8°180.0°
CAZCAQCAYH26119.3°118.2°
CAZCAQCAYH27119.4°118.0°
CAQCAZNBBH28111.4°118.8°
CAZCAQCAYCAN142.0°147.9°
CAZCAQCAYCBA27.3°34.8°
CAQCAZNBBCBA7.0°24.4°
CAQCAZNBBC174.1°155.4°
CAZCAQCAYH2590.9°86.6°
CAZCAQH26H27121.8°123.8°
CAYCAQCAZNBB21.5°36.8°
CAQCAYCANCBA114.7°110.6°
CAQCAYCANH25127.0°125.7°
CAQCAYCANCAL83.8°113.1°
CAQCAYCBAH25118.4°121.7°
CAQCAYCBANBB23.0°21.3°
CAQCAYCBACAO102.4°93.8°
CAQCAYCBAH18140.4°144.6°
CAQCAYCANH2335.7°127.6°
CAQCAYCANH24156.6°6.3°
CAYCAQH26H27121.9°123.6°
CAYCAQCAZH2890.6°81.8°
CAZNBBCBACAY10.2°1.8°
CAZNBBCBAC178.8°179.8°
CAZNBBCO7.8°177.9°
CAZNBBCBACAO107.1°113.9°
CAZNBBCCA168.9°2.1°
CAZNBBCBAH18127.1°122.1°
NBBCAZCAQH2697.9°155.2°
NBBCAZCAQH27140.9°81.0°
CAYCANCALH23119.5°119.3°
CAYCANCALH24119.5°119.3°
CANCAYCBAH25118.4°123.5°
CAYCANCALCAO28.6°24.9°
CANCAYCBANBB146.2°136.1°
CANCAYCBACAO20.8°21.0°
CANCAYCBAH1896.4°100.5°
CAYCANCALH2191.1°93.8°
CAYCANCALH22148.3°143.7°
CAYCANH23H24121.3°121.3°
CANCAYCAQH2622.7°93.9°
CANCAYCAQH2798.6°29.9°
CALCANCAYCBA30.8°2.4°
CANCALCAOH21119.7°118.7°
CANCALCAOH22119.7°118.8°
CANCALCAOCBA15.0°37.8°
CANCALCAOH19134.5°156.3°
CANCALCAOH20104.5°80.7°
CANCALH21H22120.9°122.7°
CALCANH23H24121.3°121.4°
CALCANCAYH25149.1°121.2°
CAYCBACAOCAL4.3°36.2°
CAYCBANBBCAO117.3°112.1°
CAYCBANBBH18116.9°123.8°
CAYCBANBBC168.6°178.0°
CAYCBACAOH18117.1°122.0°
CAYCBACAOH19115.2°154.7°
CAYCBACAOH20123.8°82.3°
CBACAYCANH23150.4°121.8°
CBACAYCANH2488.7°116.9°
CBACAYCAQH2692.0°153.0°
CBACAYCAQH27146.7°83.2°
CALCAOCBANBB121.0°150.2°
CALCAOCBAH19119.5°118.5°
CALCAOCBAH20119.5°118.5°
CALCAOCBAH18112.8°85.8°
CALCAOH19H20121.4°123.1°
CAOCALH21H22120.9°122.6°
CAOCALCANH23148.1°144.2°
CAOCALCANH2491.0°94.4°
CBANBBCO170.9°2.4°
NBBCBACAOH18126.1°124.0°
CBANBBCCA12.4°177.7°
NBBCBACAOH191.5°91.4°
NBBCBACAOH20119.4°31.6°
NBBCBACAYH2595.4°100.4°
CBANBBCAZH28104.4°94.4°
NBBCOCA176.8°180.0°
CNBBCBACAO74.1°65.9°
NBBCCACB86.2°65.4°
NBBCCAN152.5°174.7°
NBBCCAH1435.1°54.6°
CNBBCBAH1851.7°58.2°
CNBBCAZH2874.5°85.8°
OCCACB90.5°114.6°
OCCAN30.7°5.4°
OCCAH14148.1°125.4°
CBACAOH19H20121.4°123.1°
CBACAOCALH21104.7°80.9°
CBACAOCALH22134.7°156.6°
CAOCBACAYH25139.2°144.5°
CCACBN120.5°120.0°
CCACBH14121.3°120.0°
CCANH14117.2°120.0°
CCANCAX70.9°155.0°
CCANH1249.8°31.1°
CCACBH15180.0°180.0°
CCACBH1660.0°60.0°
CCACBH1760.0°60.0°
CBCANH14118.0°120.0°
CBCANCAX164.2°85.0°
CBCANH1275.0°151.1°
CACBH15H16120.0°120.0°
CACBH15H17120.0°120.0°
CACBH16H17120.0°120.0°
CANCAXH12120.7°123.9°
CANCAXCAS44.7°85.0°
CANCAXCAP179.0°155.0°
CANCAXH1069.6°35.0°
NCACBH1559.5°60.0°
NCACBH1660.6°60.0°
NCACBH17179.5°180.0°
NCAXCASOAE123.1°0.1°
NCAXCASCAP135.0°120.0°
NCAXCASH10114.7°120.0°
NCAXCAPH10111.8°120.0°
NCAXCASOAB52.4°180.0°
NCAXCAPCAM167.1°65.0°
NCAXCAPH846.1°175.0°
NCAXCAPH971.8°55.1°
CAXNCAH1446.2°35.0°
OAECASCAXOAB175.5°179.9°
OAECASCAXCAP101.9°120.1°
OAECASCAXH108.4°120.0°
OAECASOABH110.0°0.1°
CASCAXCAPH10110.2°120.0°
CASCAXCAPCAM54.8°175.0°
CASCAXCAPH8175.9°54.9°
CASCAXCAPH966.2°65.0°
CAXCASOABH11175.1°180.0°
CASCAXNH12165.4°151.1°
CAPCAXCASOAB82.7°60.0°
CAXCAPCAMH8121.0°120.1°
CAXCAPCAMH9121.0°120.0°
CAXCAPCAMCAV176.4°180.0°
CAXCAPCAMH663.1°60.0°
CAXCAPCAMH755.8°60.0°
CAXCAPH8H9116.7°119.9°
CAPCAXNH1260.2°31.0°
OABCASCAXH10167.1°59.9°
CAPCAMCAVH6120.6°120.0°
CAPCAMCAVH7120.6°120.0°
CAPCAMCAVCAK9.2°90.0°
CAPCAMCAVCAJ171.6°89.4°
CAPCAMH6H7118.3°119.9°
CAMCAPH8H9116.7°120.0°
CAMCAPCAXH1055.4°55.0°
CAMCAVCAKCAJ179.2°179.5°
CAMCAVCAKCAI178.5°180.0°
CAMCAVCAJCAH178.2°180.0°
CAMCAVCAKH11.5°0.2°
CAMCAVCAJH51.8°0.2°
CAVCAMH6H7118.3°120.1°
CAVCAMCAPH855.3°60.0°
CAVCAMCAPH962.6°59.9°
CAVCAKCAIH1180.0°179.8°
CAKCAVCAJCAH1.0°0.6°
CAVCAKCAICAG0.9°0.3°
CAVCAKCAIH2179.1°179.8°
CAKCAVCAJH5179.0°179.7°
CAKCAVCAMH6129.8°150.0°
CAKCAVCAMH7111.4°29.9°
CAJCAVCAKCAI0.7°0.5°
CAVCAJCAHH5180.0°179.7°
CAVCAJCAHCAG1.6°0.3°
CAJCAVCAKH1179.3°179.7°
CAVCAJCAHH4178.4°179.8°
CAJCAVCAMH651.1°30.5°
CAJCAVCAMH767.8°150.6°
CAKCAICAGH2180.0°180.0°
CAKCAICAGCAH1.5°0.0°
CAKCAICAGH3178.6°180.0°
CAJCAHCAGCAI1.8°0.0°
CAJCAHCAGH4180.0°179.9°
CAJCAHCAGH3178.2°179.9°
CAICAGCAHH3180.0°180.0°
CAGCAICAKH1179.1°180.0°
CAICAGCAHH4178.2°179.9°
CAHCAGCAIH2178.5°180.0°
CAGCAHCAJH5178.4°180.0°
H1CAKCAIH20.9°0.0°
H2CAICAGH31.5°0.0°
H3CAGCAHH41.8°0.0°
H4CAHCAJH51.6°0.1°
H6CAMCAPH8175.9°180.0°
H6CAMCAPH958.0°60.1°
H7CAMCAPH865.3°60.0°
H7CAMCAPH9176.8°180.0°
H8CAPCAXH1065.7°65.1°
H9CAPCAXH10176.4°175.0°
H10CAXNH1251.1°88.9°
H12NCAH14167.0°88.9°
H14CACBH1558.7°59.9°
H14CACBH16178.7°180.0°
H14CACBH1761.3°60.0°
H15CBH16H17120.0°120.0°
H18CBACAOH19127.6°32.6°
H18CBACAOH206.7°155.6°
H18CBACAYH2522.0°23.0°
H19CAOCALH2114.8°37.6°
H19CAOCALH22105.8°84.9°
H20CAOCALH21135.8°160.6°
H20CAOCALH2215.2°38.1°
H21CALCANH2328.4°25.5°
H21CALCANH24149.3°147.0°
H22CALCANH2392.2°97.0°
H22CALCANH2428.7°24.4°
H23CANCAYH2591.3°1.9°
H24CANCAYH2529.6°119.5°
H25CAYCAQH26149.7°31.6°
H25CAYCAQH2728.4°155.3°
H26CAQCAZH28150.0°36.6°
H27CAQCAZH2828.7°160.4°

246704

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