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KB1

Bonds
First atomSecond atomBond order typeDistance
(experimental model)
Distance
(ideal model)
Properties
OXTCdoub1.21Å1.27Å
OCsing1.34Å1.23Å
CCAsing1.51Å1.54Å
CANsing1.47Å1.49Å
CACBsing1.53Å1.51Å
CBCAOsing1.53Å1.54Å
CAONBGsing1.47Å1.51Å
OAECBCsing1.43Å1.41Å
NBGCAQsing1.47Å1.48Å
NBGCAPsing1.47Å1.51Å
CBECBCsing1.55Å1.58Å
CBEOAUsing1.44Å1.42Å
CBECAQsing1.53Å1.54Å
CBCCBDsing1.55Å1.55Å
N3C2doub1.32Å1.34ÅAromatic
N3C4sing1.33Å1.34ÅAromatic
C2N1sing1.32Å1.37ÅAromatic
OAFCBDsing1.43Å1.41Å
CBFOAUsing1.44Å1.42Å
CBFCBDsing1.55Å1.54Å
CBFN9sing1.46Å1.44Å
CAPCAYsing1.51Å1.52Å
C4N9sing1.37Å1.37ÅAromatic
C4C5doub1.41Å1.43ÅAromatic
N1C6doub1.33Å1.35ÅAromatic
N9C8sing1.36Å1.40ÅAromatic
CAKCAYdoub1.38Å1.39ÅAromatic
CAKCAIsing1.38Å1.39ÅAromatic
CAYCALsing1.38Å1.40ÅAromatic
C5C6sing1.41Å1.40ÅAromatic
C5N7sing1.35Å1.40ÅAromatic
C6N6sing1.38Å1.40Å
CAICAWdoub1.38Å1.39ÅAromatic
C8N7doub1.30Å1.34ÅAromatic
CALCAJdoub1.38Å1.40ÅAromatic
CAWCAJsing1.38Å1.39ÅAromatic
CAWFAGsing1.35Å1.34Å
N6H1sing0.97Å1.00Å
N6H2sing0.97Å1.00Å
C2H3sing1.08Å1.08Å
C8H4sing1.08Å1.08Å
CBFH5sing1.09Å1.10Å
CBEH6sing1.09Å1.10Å
CAQH7sing1.09Å1.10Å
CAQH8sing1.09Å1.10Å
CAOH10sing1.09Å1.10Å
CAOH11sing1.09Å1.10Å
CBH12sing1.09Å1.10Å
CBH13sing1.09Å1.10Å
CAH14sing1.09Å1.10Å
NH15sing1.01Å1.00Å
NH16sing1.01Å1.00Å
OH18sing0.97Å0.95Å
CAPH19sing1.09Å1.10Å
CAPH20sing1.09Å1.10Å
CAKH21sing1.08Å1.08Å
CAIH22sing1.08Å1.08Å
CAJH23sing1.08Å1.08Å
CALH24sing1.08Å1.08Å
CBCH25sing1.09Å1.10Å
OAEH26sing0.97Å0.95Å
CBDH27sing1.09Å1.10Å
OAFH28sing0.97Å0.95Å
Angles
First atomSecond atomThird atomAngle
(experimental model)
Angle
(ideal model)
OXTCO125.5°120.0°
OXTCCA117.1°120.0°
OCCA117.3°120.0°
COH18109.5°117.0°
CCAN108.6°109.5°
CCACB113.4°109.5°
CCAH14108.1°109.5°
NCACB109.4°109.4°
NCAH14108.8°109.5°
CANH15109.5°111.0°
CANH16109.5°111.0°
CACBCAO110.7°109.5°
CACBH12109.2°109.4°
CACBH13109.2°109.5°
CBCAH14108.5°109.5°
CBCAONBG114.1°109.5°
CBCAOH10108.3°109.4°
CBCAOH11108.3°109.5°
CAOCBH12109.1°109.5°
CAOCBH13109.1°109.5°
CAONBGCAQ107.0°111.0°
CAONBGCAP111.7°111.0°
NBGCAOH10108.3°109.5°
NBGCAOH11108.3°109.5°
OAECBCCBE110.4°110.5°
OAECBCCBD110.8°110.5°
OAECBCH25111.6°110.6°
CBCOAEH26109.5°114.1°
CAQNBGCAP109.8°111.1°
NBGCAQCBE114.4°109.5°
NBGCAQH7108.3°109.4°
NBGCAQH8108.3°109.5°
NBGCAPCAY111.1°109.5°
NBGCAPH19109.1°109.5°
NBGCAPH20109.1°109.5°
CBCCBEOAU103.9°104.8°
CBCCBECAQ113.3°110.4°
CBECBCCBD105.2°104.1°
CBCCBEH6109.2°110.3°
CBECBCH25109.2°110.5°
OAUCBECAQ109.4°110.4°
CBEOAUCBF110.0°105.3°
OAUCBEH6111.4°110.4°
CAQCBEH6109.6°110.5°
CBECAQH7108.2°109.5°
CBECAQH8108.2°109.5°
CBCCBDOAF111.7°110.5°
CBCCBDCBF99.7°104.0°
CBDCBCH25109.5°110.5°
CBCCBDH27110.6°110.5°
C2N3C4112.5°120.6°
N3C2N1128.2°122.5°
N3C2H3115.9°118.7°
N3C4N9128.7°134.9°
N3C4C5125.0°119.1°
C2N1C6118.4°121.2°
N1C2H3115.9°118.8°
OAFCBDCBF110.5°110.5°
OAFCBDH27112.9°110.6°
CBDOAFH28109.5°114.0°
OAUCBFCBD103.7°104.8°
OAUCBFN9109.0°110.4°
OAUCBFH5111.8°110.4°
CBDCBFN9110.8°110.3°
CBDCBFH5110.0°110.4°
CBFCBDH27110.8°110.5°
CBFN9C4124.9°126.3°
CBFN9C8128.6°126.2°
N9CBFH5111.4°110.4°
CAPCAYCAK120.3°120.0°
CAPCAYCAL122.1°119.9°
CAYCAPH19109.1°109.5°
CAYCAPH20109.1°109.5°
N9C4C5106.2°106.0°
C4N9C8106.4°107.5°
C4C5C6117.0°118.2°
C4C5N7109.4°107.1°
N1C6C5118.8°118.5°
N1C6N6119.0°120.8°
N9C8N7112.9°110.0°
N9C8H4123.5°125.1°
CAYCAKCAI121.8°120.0°
CAKCAYCAL117.6°120.1°
CAYCAKH21119.1°120.0°
CAKCAICAW119.2°120.0°
CAICAKH21119.1°120.0°
CAKCAIH22120.4°120.0°
CAYCALCAJ122.0°120.0°
CAYCALH24119.0°120.0°
C6C5N7133.6°134.7°
C5C6N6122.2°120.8°
C5N7C8105.0°109.4°
C6N6H1109.5°120.0°
C6N6H2109.5°120.0°
CAICAWCAJ120.9°119.9°
CAICAWFAG120.0°120.0°
CAWCAIH22120.4°120.0°
N7C8H4123.5°125.0°
CALCAJCAW118.6°120.0°
CALCAJH23120.7°120.0°
CAJCALH24119.0°120.0°
CAJCAWFAG119.2°120.0°
CAWCAJH23120.7°120.0°
H1N6H2109.4°120.0°
H7CAQH8109.5°109.4°
H10CAOH11109.5°109.5°
H12CBH13109.5°109.4°
H15NH16109.4°110.9°
H19CAPH20109.5°109.5°
Dihedrals
First atomSecond atomThird atomFourth atomTorsion
(experimental model)
Torsion
(ideal model)
OXTCOCA178.1°180.0°
OXTCCAN176.6°20.0°
OXTCCACB61.6°100.0°
OXTCCAH1458.7°140.0°
OXTCOH180.0°0.1°
OCCAN1.7°160.1°
OCCACB120.1°80.0°
OCCAH14119.5°40.0°
CCANCB124.2°120.0°
CCANH14117.4°120.0°
CCACBH14120.1°120.0°
CCACBCAO166.6°175.0°
CCACBH1273.2°55.0°
CCACBH1346.4°64.9°
CCANH15180.0°64.0°
CCANH1660.0°59.9°
CACOH18178.1°180.0°
NCACBH14118.5°120.0°
NCACBCAO72.0°65.1°
NCACBH1248.1°175.0°
NCACBH13167.8°55.0°
CANH15H16120.0°123.9°
CACBCAOH12120.2°119.9°
CACBCAOH13120.2°120.1°
CACBCAONBG172.5°174.9°
CACBCAOH1051.8°55.0°
CACBCAOH1166.8°65.0°
CACBH12H13119.4°120.0°
CBCANH1555.8°176.1°
CBCANH16175.8°60.0°
CBCAONBGH10120.7°120.0°
CBCAONBGH11120.7°120.0°
CBCAONBGCAQ174.6°75.1°
CBCAONBGCAP65.2°160.8°
CBCAOH10H11117.9°120.0°
CAOCBH12H13119.4°120.0°
CAOCBCAH1446.5°55.0°
CAONBGCAQCAP121.4°124.0°
CAONBGCAQCBE79.4°160.2°
CAONBGCAPCAY179.9°66.0°
CAONBGCAQH741.3°79.8°
CAONBGCAQH8159.9°40.1°
NBGCAOH10H11117.9°120.0°
NBGCAOCBH1267.3°65.1°
NBGCAOCBH1352.3°54.8°
CAONBGCAPH1959.6°174.0°
CAONBGCAPH2059.9°54.0°
OAECBCCBECBD119.5°118.6°
OAECBCCBEH25123.0°122.7°
OAECBCCBEOAU116.5°142.6°
OAECBCCBECAQ124.9°98.6°
OAECBCCBDH25123.4°122.7°
OAECBCCBDOAF22.9°0.0°
OAECBCCBDCBF93.9°118.7°
OAECBCCBEH62.4°23.8°
OAECBCCBDH27149.5°122.7°
NBGCAQCBECBC75.3°179.5°
NBGCAQCBEOAU169.4°65.1°
NBGCAQCBEH7120.7°119.9°
NBGCAQCBEH8120.7°120.1°
CAQNBGCAPCAY61.4°170.0°
NBGCAQCBEH646.9°57.2°
NBGCAQH7H8117.8°120.0°
CAQNBGCAOH1053.9°164.9°
CAQNBGCAOH1164.7°44.9°
CAQNBGCAPH1958.9°50.0°
CAQNBGCAPH20178.4°70.0°
CAPNBGCAQCBE159.2°75.8°
NBGCAPCAYH19120.3°120.0°
NBGCAPCAYH20120.2°120.0°
NBGCAPCAYCAK69.8°89.7°
NBGCAPCAYCAL107.7°90.0°
CAPNBGCAQH780.1°44.1°
CAPNBGCAQH838.5°164.1°
CAPNBGCAOH10174.2°40.9°
CAPNBGCAOH1155.5°79.1°
NBGCAPH19H20119.3°120.0°
CBCCBEOAUCAQ121.2°118.8°
CBCCBEOAUH6117.4°118.8°
CBCCBECAQH6122.3°122.3°
CBECBCCBDH25117.3°118.7°
CBECBCCBDOAF142.2°118.6°
CBCCBEOAUCBF23.9°40.5°
CBECBCCBDCBF25.4°0.0°
CBCCBECAQH7163.9°59.6°
CBCCBECAQH845.4°60.4°
CBECBCOAEH26180.0°180.0°
CBECBCCBDH2791.2°118.6°
OAUCBECAQH6122.4°122.3°
OAUCBECBCCBD3.0°24.0°
CBEOAUCBFCBD41.8°40.5°
CBEOAUCBFN9159.9°159.3°
CBEOAUCBFH576.6°78.3°
OAUCBECAQH748.6°174.9°
OAUCBECAQH869.9°55.0°
OAUCBECBCH25120.4°94.7°
CAQCBECBCCBD115.6°142.8°
CAQCBEOAUCBF145.2°159.3°
CBECAQH7H8117.7°120.0°
CAQCBECBCH251.9°24.2°
CBCCBDOAFCBF110.0°114.6°
CBCCBDOAFH27125.4°122.7°
CBCCBDCBFOAU39.9°24.0°
CBCCBDCBFH27116.5°118.6°
CBCCBDCBFN9156.6°142.8°
CBCCBDCBFH579.8°94.9°
CBDCBCCBEH6121.9°94.8°
CBDCBCOAEH2663.9°65.3°
CBCCBDOAFH28180.0°65.4°
N3C2N1H3180.0°180.0°
C2N3C4N9179.1°179.9°
C2N3C4C51.4°0.3°
N3C2N1C61.1°0.0°
C4N3C2N11.1°0.0°
N3C4N9CBF0.3°0.1°
N3C4N9C5179.6°179.7°
N3C4N9C8178.9°180.0°
N3C4C5C61.6°0.6°
N3C4C5N7179.5°179.9°
C4N3C2H3178.8°180.0°
C2N1C6C51.2°0.2°
C2N1C6N6179.3°180.0°
OAFCBDCBFOAU157.5°142.6°
OAFCBDCBFH27125.8°122.7°
OAFCBDCBFN985.7°98.5°
OAFCBDCBFH537.9°23.7°
OAFCBDCBCH25100.6°122.7°
OAUCBFCBDN9116.8°118.9°
OAUCBFCBDH5119.6°118.9°
OAUCBFN9H5123.8°122.4°
OAUCBFN9C4102.7°156.4°
OAUCBFN9C875.5°23.4°
CBFOAUCBEH693.5°78.3°
OAUCBFCBDH2776.6°94.7°
CBDCBFN9H5122.8°122.3°
CBDCBFN9C4143.8°88.2°
CBDCBFN9C837.9°92.0°
CBFCBDCBCH25142.7°118.7°
CBFCBDOAFH2870.0°180.0°
CBFN9C4C8178.6°179.8°
CBFN9C4C5179.3°179.8°
CBFN9C8N7179.8°179.8°
CBFN9C8H40.3°0.0°
N9CBFCBDH2740.1°24.2°
CAPCAYCAKCAL177.6°179.7°
CAPCAYCAKCAI179.1°180.0°
CAPCAYCALCAJ179.3°179.7°
CAYCAPH19H20119.3°120.0°
CAPCAYCAKH210.9°0.1°
CAPCAYCALH240.7°0.0°
N9C4C5C6178.8°179.7°
N9C4C5N70.1°0.2°
C4N9C8N71.2°0.4°
C4N9C8H4178.8°179.9°
C4N9CBFH521.0°34.1°
C4C5C6N11.4°0.5°
C5C4N9C80.7°0.4°
C4C5C6N7178.5°179.3°
C4C5C6N6179.1°179.7°
C4C5N7C80.6°0.0°
N1C6C5N6179.5°179.8°
N1C6C5N7179.9°179.8°
N1C6N6H10.0°0.1°
N1C6N6H2120.0°179.8°
C6N1C2H3178.9°180.0°
N9C8N7C51.2°0.2°
N9C8N7H4180.0°179.8°
C8N9CBFH5160.7°145.7°
CAYCAKCAIH21180.0°179.9°
CAYCAKCAICAW0.7°0.1°
CAKCAYCALCAJ1.7°0.6°
CAKCAYCAPH19170.0°150.3°
CAKCAYCAPH2050.4°30.3°
CAYCAKCAIH22179.3°180.0°
CAKCAYCALH24178.3°179.7°
CAICAKCAYCAL1.4°0.3°
CAKCAICAWH22180.0°180.0°
CAKCAICAWCAJ0.2°0.0°
CAKCAICAWFAG179.9°179.9°
CAYCALCAJH24180.0°179.7°
CAYCALCAJCAW1.2°0.5°
CALCAYCAPH1912.5°30.0°
CALCAYCAPH20132.0°150.0°
CALCAYCAKH21178.5°179.8°
CAYCALCAJH23178.8°179.7°
C6C5N7C8179.3°179.4°
C5C6N6H1179.5°179.7°
C5C6N6H259.5°0.5°
N7C5C6N60.6°0.4°
C5N7C8H4178.9°180.0°
C6N6H1H2120.0°179.8°
CAICAWCAJCAL0.4°0.2°
CAICAWCAJFAG179.8°180.0°
CAWCAICAKH21179.3°179.9°
CAICAWCAJH23179.6°180.0°
CALCAJCAWH23180.0°179.7°
CALCAJCAWFAG179.8°179.7°
CAJCAWCAIH22179.9°180.0°
CAWCAJCALH24178.8°179.8°
FAGCAWCAIH220.1°0.0°
FAGCAWCAJH230.2°0.0°
H5CBFCBDH27163.7°146.5°
H6CBECAQH773.8°62.7°
H6CBECAQH8167.7°177.3°
H6CBECBCH25120.6°146.5°
H10CAOCBH12172.0°174.9°
H10CAOCBH1368.4°65.1°
H11CAOCBH1253.3°54.9°
H11CAOCBH13173.0°174.9°
H12CBCAH14166.7°65.0°
H13CBCAH1473.7°175.1°
H14CANH1562.6°56.1°
H14CANH1657.4°180.0°
H21CAKCAIH220.7°0.1°
H23CAJCALH241.2°0.0°
H25CBCOAEH2658.3°57.3°
H25CBCCBDH2726.0°0.1°
H27CBDOAFH2854.6°57.3°

225946

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