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FE1

Bonds
First atomSecond atomBond order typeDistance
(experimental model)
Distance
(ideal model)
Properties
OAZCAUdoub1.22Å1.23Å
CAUNAVsing1.35Å1.34Å
CAUCATsing1.48Å1.51Å
NAVCAWsing1.47Å1.47Å
NAVCBAsing1.47Å1.47Å
CAWCAXsing1.53Å1.54Å
CAWHAW1sing1.09Å1.10Å
CAWHAW2sing1.09Å1.10Å
CAXCBCsing1.53Å1.54Å
CAXHAX1sing1.09Å1.10Å
CAXHAX2sing1.09Å1.10Å
CBACBBsing1.53Å1.53Å
CBAHBA1sing1.09Å1.10Å
CBAHBA2sing1.09Å1.10Å
CBBCBCsing1.53Å1.53Å
CBBHBB1sing1.09Å1.10Å
CBBHBB2sing1.09Å1.10Å
CBCCBDsing1.51Å1.52Å
CBCHBCsing1.09Å1.10Å
CBDOBGdoub1.21Å1.22Å
CBDOBEsing1.34Å1.46Å
OBECBFsing1.45Å1.43Å
CBFHBF1sing1.09Å1.10Å
CBFHBF2sing1.09Å1.10Å
CBFHBF3sing1.09Å1.10Å
CATCASdoub1.40Å1.40ÅAromatic
CATCALsing1.40Å1.40ÅAromatic
CASCARsing1.38Å1.40ÅAromatic
CASHASsing1.08Å1.08Å
CARCAJdoub1.39Å1.40ÅAromatic
CARHARsing1.08Å1.08Å
CAJCAKsing1.39Å1.40ÅAromatic
CAJN10sing1.39Å1.37Å
CAKCALdoub1.38Å1.39ÅAromatic
CAKHAKsing1.08Å1.08Å
CALHALsing1.08Å1.08Å
N10CABsing1.46Å1.46Å
N10C9sing1.47Å1.46Å
CABHAB1sing1.09Å1.10Å
CABHAB2sing1.09Å1.10Å
CABHAB3sing1.09Å1.10Å
C9C6sing1.51Å1.51Å
C9H91sing1.09Å1.10Å
C9H92sing1.09Å1.10Å
C6N5doub1.32Å1.36ÅAromatic
C6C7sing1.40Å1.40ÅAromatic
N5C4Asing1.33Å1.35ÅAromatic
C4AC8Asing1.42Å1.40ÅAromatic
C4AC4doub1.46Å1.39ÅAromatic
C8AN8sing1.34Å1.35ÅAromatic
C8AN1doub1.34Å1.35ÅAromatic
N8C7doub1.32Å1.34ÅAromatic
C7H7sing1.08Å1.08Å
C4N4sing1.38Å1.34Å
C4N3sing1.33Å1.35ÅAromatic
N4HN41sing0.97Å1.00Å
N4HN42sing0.97Å1.00Å
N3C2doub1.33Å1.36ÅAromatic
C2N1sing1.32Å1.35ÅAromatic
C2N2sing1.38Å1.35Å
N2HN21sing0.97Å1.00Å
N2HN22sing0.97Å1.00Å
Angles
First atomSecond atomThird atomAngle
(experimental model)
Angle
(ideal model)
OAZCAUNAV122.1°120.0°
OAZCAUCAT118.4°120.0°
NAVCAUCAT119.5°120.0°
CAUNAVCAW122.1°120.6°
CAUNAVCBA121.6°120.7°
CAUCATCAS120.1°120.1°
CAUCATCAL120.2°120.0°
CAWNAVCBA116.3°118.7°
NAVCAWCAX109.3°108.8°
NAVCAWHAW1109.6°109.6°
NAVCAWHAW2109.5°109.6°
NAVCBACBB106.8°108.8°
NAVCBAHBA1111.0°109.6°
NAVCBAHBA2110.4°109.6°
CAXCAWHAW1109.6°109.6°
CAXCAWHAW2109.5°109.6°
CAWCAXCBC114.4°109.3°
CAWCAXHAX1106.8°109.5°
CAWCAXHAX2107.9°109.5°
HAW1CAWHAW2109.3°109.7°
CBCCAXHAX1106.8°109.5°
CBCCAXHAX2107.9°109.5°
CAXCBCCBB110.1°109.5°
CAXCBCCBD111.5°109.5°
CAXCBCHBC107.9°109.5°
HAX1CAXHAX2113.3°109.5°
CBBCBAHBA1111.0°109.6°
CBBCBAHBA2110.4°109.6°
CBACBBCBC111.0°109.3°
CBACBBHBB1108.7°109.5°
CBACBBHBB2109.0°109.5°
HBA1CBAHBA2107.4°109.7°
CBCCBBHBB1108.6°109.5°
CBCCBBHBB2109.0°109.5°
CBBCBCCBD110.4°109.5°
CBBCBCHBC109.2°109.4°
HBB1CBBHBB2110.6°109.5°
CBDCBCHBC107.6°109.4°
CBCCBDOBG120.5°120.0°
CBCCBDOBE121.4°120.0°
OBGCBDOBE118.1°120.0°
CBDOBECBF121.8°120.0°
OBECBFHBF1109.5°109.5°
OBECBFHBF2109.5°109.5°
OBECBFHBF3109.5°109.5°
HBF1CBFHBF2109.5°109.5°
HBF1CBFHBF3109.4°109.4°
HBF2CBFHBF3109.5°109.5°
CASCATCAL119.7°119.9°
CATCASCAR120.1°119.9°
CATCASHAS119.9°120.0°
CATCALCAK120.1°119.9°
CATCALHAL120.0°120.1°
CARCASHAS119.9°120.0°
CASCARCAJ120.4°120.1°
CASCARHAR119.8°120.0°
CAJCARHAR119.8°120.0°
CARCAJCAK119.1°120.1°
CARCAJN10120.9°119.9°
CAKCAJN10119.9°119.9°
CAJCAKCAL120.6°120.1°
CAJCAKHAK119.7°120.0°
CAJN10CAB121.0°120.0°
CAJN10C9120.8°120.0°
CALCAKHAK119.7°120.0°
CAKCALHAL120.0°120.0°
CABN10C9118.2°120.0°
N10CABHAB1109.5°109.5°
N10CABHAB2109.5°109.5°
N10CABHAB3109.5°109.5°
N10C9C6112.2°109.5°
N10C9H91107.9°109.4°
N10C9H92108.6°109.4°
HAB1CABHAB2109.5°109.4°
HAB1CABHAB3109.5°109.5°
HAB2CABHAB3109.4°109.5°
C6C9H91108.0°109.5°
C6C9H92108.6°109.5°
C9C6N5120.6°119.7°
C9C6C7119.5°119.7°
H91C9H92111.6°109.5°
N5C6C7119.9°120.6°
C6N5C4A119.8°119.5°
C6C7N8120.1°120.8°
C6C7H7120.0°119.6°
N5C4AC8A120.0°120.1°
N5C4AC4120.9°122.1°
C8AC4AC4119.1°117.8°
C4AC8AN8119.9°119.4°
C4AC8AN1119.8°118.7°
C4AC4N4120.3°121.2°
C4AC4N3119.5°117.7°
N8C8AN1120.3°121.9°
C8AN8C7120.2°119.6°
C8AN1C2120.0°121.0°
N8C7H7119.9°119.6°
N4C4N3120.2°121.2°
C4N4HN41109.4°120.0°
C4N4HN42109.5°120.0°
C4N3C2120.5°121.3°
HN41N4HN42109.5°120.0°
N3C2N1121.1°123.5°
N3C2N2119.4°118.3°
N1C2N2119.5°118.2°
C2N2HN21125.0°120.0°
C2N2HN22109.9°120.0°
HN21N2HN22125.0°120.0°
Dihedrals
First atomSecond atomThird atomFourth atomTorsion
(experimental model)
Torsion
(ideal model)
OAZCAUNAVCAT179.8°179.9°
OAZCAUNAVCAW0.0°173.7°
OAZCAUNAVCBA179.9°6.3°
OAZCAUCATCAS63.8°33.2°
OAZCAUCATCAL116.4°146.6°
CAUNAVCAWCBA179.9°180.0°
CAUNAVCAWCAX177.9°126.4°
CAUNAVCAWHAW157.8°113.8°
CAUNAVCAWHAW262.1°6.6°
CAUNAVCBACBB121.5°126.4°
CAUNAVCBAHBA1117.5°113.8°
CAUNAVCBAHBA21.5°6.6°
NAVCAUCATCAS116.0°146.9°
NAVCAUCATCAL63.8°33.3°
CATCAUNAVCAW179.8°6.3°
CATCAUNAVCBA0.3°173.6°
CAUCATCASCAL179.9°179.8°
CAUCATCASCAR179.8°180.0°
CAUCATCASHAS0.1°0.1°
CAUCATCALCAK179.8°179.7°
CAUCATCALHAL0.3°0.3°
NAVCAWCAXHAW1120.1°119.8°
NAVCAWCAXHAW2120.0°119.8°
NAVCAWHAW1HAW2120.0°120.4°
NAVCAWCAXCBC50.9°54.7°
NAVCAWCAXHAX1168.7°174.6°
NAVCAWCAXHAX269.2°65.3°
CAWNAVCBACBB58.4°53.6°
CAWNAVCBAHBA162.7°66.2°
CAWNAVCBAHBA2178.4°173.4°
CBANAVCAWCAX1.9°53.6°
CBANAVCAWHAW1122.0°66.2°
CBANAVCAWHAW2118.0°173.4°
NAVCBACBBHBA1121.1°119.8°
NAVCBACBBHBA2120.0°119.8°
NAVCBAHBA1HBA2120.7°120.3°
NAVCBACBBCBC64.2°54.6°
NAVCBACBBHBB1176.4°65.3°
NAVCBACBBHBB255.8°174.6°
CAXCAWHAW1HAW2120.0°120.3°
CAWCAXCBCHAX1117.9°120.0°
CAWCAXCBCHAX2120.0°120.0°
CAWCAXHAX1HAX2118.6°120.1°
CAWCAXCBCCBB43.2°61.4°
CAWCAXCBCCBD166.1°178.6°
CAWCAXCBCHBC75.9°58.7°
HAW1CAWCAXCBC69.2°65.2°
HAW1CAWCAXHAX148.6°54.8°
HAW1CAWCAXHAX2170.7°174.9°
HAW2CAWCAXCBC170.9°174.4°
HAW2CAWCAXHAX171.3°65.6°
HAW2CAWCAXHAX250.8°54.5°
CBCCAXHAX1HAX2118.7°120.1°
CAXCBCCBBCBA14.2°61.4°
CAXCBCCBBCBD123.5°120.0°
CAXCBCCBBHBC118.3°120.0°
CAXCBCCBBHBB1133.6°58.6°
CAXCBCCBBHBB2105.8°178.7°
CAXCBCCBDHBC118.2°120.0°
CAXCBCCBDOBG35.5°0.0°
CAXCBCCBDOBE144.5°180.0°
HAX1CAXCBCCBB161.1°178.7°
HAX1CAXCBCCBD76.0°58.7°
HAX1CAXCBCHBC42.0°61.3°
HAX2CAXCBCCBB76.8°58.6°
HAX2CAXCBCCBD46.1°61.4°
HAX2CAXCBCHBC164.1°178.6°
CBBCBAHBA1HBA2120.7°120.4°
CBACBBCBCHBB1119.4°120.0°
CBACBBCBCHBB2120.0°119.9°
CBACBBHBB1HBB2119.6°120.0°
CBACBBCBCCBD109.4°178.6°
CBACBBCBCHBC132.5°58.7°
HBA1CBACBBCBC56.9°65.1°
HBA1CBACBBHBB162.5°174.9°
HBA1CBACBBHBB2176.9°54.8°
HBA2CBACBBCBC175.8°174.4°
HBA2CBACBBHBB156.4°54.4°
HBA2CBACBBHBB264.2°65.6°
CBCCBBHBB1HBB2119.6°120.1°
CBBCBCCBDHBC119.1°119.9°
CBBCBCCBDOBG158.2°120.1°
CBBCBCCBDOBE21.8°59.9°
HBB1CBBCBCCBD10.0°61.4°
HBB1CBBCBCHBC108.1°178.6°
HBB2CBBCBCCBD130.6°58.7°
HBB2CBBCBCHBC12.5°61.3°
CBCCBDOBGOBE179.9°180.0°
CBCCBDOBECBF124.5°180.0°
HBCCBCCBDOBG82.7°120.0°
HBCCBCCBDOBE97.3°60.0°
OBGCBDOBECBF55.5°0.0°
CBDOBECBFHBF1163.5°60.0°
CBDOBECBFHBF243.5°60.0°
CBDOBECBFHBF376.6°180.0°
OBECBFHBF1HBF2120.0°120.0°
OBECBFHBF1HBF3120.0°120.0°
OBECBFHBF2HBF3120.1°120.0°
HBF1CBFHBF2HBF3119.9°119.9°
CATCASCARHAS180.0°179.9°
CATCASCARCAJ0.0°0.1°
CATCASCARHAR180.0°179.9°
CASCATCALCAK0.1°0.5°
CASCATCALHAL179.9°179.9°
CALCATCASCAR0.0°0.2°
CALCATCASHAS180.0°179.7°
CATCALCAKCAJ0.1°0.5°
CATCALCAKHAL180.0°179.4°
CATCALCAKHAK179.9°179.7°
CASCARCAJHAR180.0°180.0°
CASCARCAJCAK0.1°0.1°
CASCARCAJN10179.7°180.0°
HASCASCARCAJ180.0°180.0°
HASCASCARHAR0.1°0.0°
CARCAJCAKN10179.7°179.9°
CARCAJCAKCAL0.1°0.2°
CARCAJCAKHAK179.9°180.0°
CARCAJN10CAB0.4°174.5°
CARCAJN10C9179.6°5.5°
HARCARCAJCAK180.0°180.0°
HARCARCAJN100.3°0.0°
CAJCAKCALHAK180.0°179.8°
CAJCAKCALHAL179.8°180.0°
CAKCAJN10CAB179.9°5.5°
CAKCAJN10C90.7°174.4°
N10CAJCAKCAL179.8°179.7°
N10CAJCAKHAK0.2°0.1°
CAJN10CABC9179.2°180.0°
CAJN10CABHAB1113.0°5.1°
CAJN10CABHAB27.0°114.9°
CAJN10CABHAB3127.0°125.1°
CAJN10C9C685.3°90.0°
CAJN10C9H91155.9°150.0°
CAJN10C9H9234.7°30.0°
HAKCAKCALHAL0.2°0.3°
N10CABHAB1HAB2120.0°120.0°
N10CABHAB1HAB3120.1°120.1°
N10CABHAB2HAB3120.0°120.1°
CABN10C9C695.5°90.0°
CABN10C9H9123.3°30.1°
CABN10C9H92144.5°150.0°
C9N10CABHAB167.8°174.9°
C9N10CABHAB2172.2°65.2°
C9N10CABHAB352.2°54.8°
N10C9C6H91118.8°120.0°
N10C9C6H92120.0°120.0°
N10C9H91H92119.2°119.9°
N10C9C6N554.8°85.3°
N10C9C6C7125.5°95.0°
HAB1CABHAB2HAB3120.0°120.0°
C6C9H91H92119.2°120.0°
C9C6N5C7179.7°179.7°
C9C6N5C4A179.7°179.8°
C9C6C7N8179.5°180.0°
C9C6C7H70.5°0.1°
H91C9C6N564.1°154.7°
H91C9C6C7115.6°25.0°
H92C9C6N5174.8°34.7°
H92C9C6C75.5°145.0°
C6N5C4AC8A0.1°0.5°
C6N5C4AC4179.7°179.8°
N5C6C7N80.2°0.3°
N5C6C7H7179.8°179.8°
C7C6N5C4A0.0°0.5°
C6C7N8C8A0.2°0.0°
C6C7N8H7180.0°179.9°
N5C4AC8AC4179.8°179.7°
N5C4AC8AN80.0°0.3°
N5C4AC8AN1179.8°179.8°
N5C4AC4N40.3°0.2°
N5C4AC4N3179.8°179.7°
C4AC8AN8N1179.8°179.9°
C4AC8AN8C70.2°0.0°
C8AC4AC4N4179.9°179.9°
C8AC4AC4N30.4°0.0°
C4AC8AN1C20.5°0.1°
C4C4AC8AN8179.8°180.0°
C4C4AC8AN10.0°0.1°
C4AC4N4N3179.5°180.0°
C4AC4N4HN4168.6°179.9°
C4AC4N4HN4251.4°0.0°
C4AC4N3C20.2°0.0°
C8AN8C7H7179.7°180.0°
N8C8AN1C2179.7°180.0°
N1C8AN8C7179.6°180.0°
C8AN1C2N30.7°0.0°
C8AN1C2N2180.0°180.0°
C4N4HN41HN42120.0°179.9°
N4C4N3C2179.8°180.0°
N3C4N4HN41111.8°0.0°
N3C4N4HN42128.2°179.9°
C4N3C2N10.3°0.0°
C4N3C2N2179.6°180.0°
N3C2N1N2179.3°180.0°
N3C2N2HN210.0°180.0°
N3C2N2HN22180.0°0.1°
N1C2N2HN21179.3°0.0°
N1C2N2HN220.7°179.9°
C2N2HN21HN22180.0°180.0°

250359

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