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134

Bonds
First atomSecond atomBond order typeDistance
(experimental model)
Distance
(ideal model)
Properties
C1C2doub1.40Å1.44ÅAromatic
C1C6sing1.39Å1.43ÅAromatic
C1C7sing1.48Å1.40Å
C2F2sing1.35Å1.39Å
C2C3sing1.38Å1.40ÅAromatic
C3C4doub1.39Å1.36ÅAromatic
C3HC3sing1.08Å1.08Å
C4C5sing1.41Å1.34ÅAromatic
C4N3sing1.38Å1.32ÅAromatic
C5C6doub1.39Å1.37ÅAromatic
C5CN4sing1.46Å1.31ÅAromatic
C6HC6sing1.08Å1.08Å
C7N1sing1.38Å1.32Å
C7N2doub1.30Å1.31Å
N1HH11sing0.97Å1.00Å
N1HH12sing0.97Å1.00Å
N2HH21sing0.97Å1.00Å
N3C8sing1.38Å1.32ÅAromatic
N3HN3sing0.97Å1.00Å
CN4C8doub1.36Å1.32ÅAromatic
CN4HN4sing1.08Å1.08Å
C8C1'sing1.48Å1.40ÅAromatic
C1'C2'doub1.40Å1.41ÅAromatic
C1'C6'sing1.40Å1.39ÅAromatic
C2'C3'sing1.38Å1.39ÅAromatic
C2'HC'2sing1.08Å1.08Å
C3'C4'doub1.38Å1.36ÅAromatic
C3'HC'3sing1.08Å1.08Å
C4'C5'sing1.39Å1.36ÅAromatic
C4'HC'4sing1.08Å1.08Å
C5'C6'doub1.39Å1.35ÅAromatic
C5'O5'sing1.36Å1.40Å
C6'O6'sing1.36Å1.39Å
O6'HO'6sing0.97Å0.95Å
O5'C6Bsing1.43Å1.49Å
C1BC2Bsing1.53Å1.53Å
C1BC6Bsing1.53Å1.48Å
C1BCMsing1.53Å1.51Å
C1BH1'sing1.09Å1.10Å
C2BC3Bsing1.53Å1.56Å
C2BH2'1sing1.09Å1.10Å
C2BH2'2sing1.09Å1.10Å
C3BC4Bsing1.53Å1.57Å
C3BH3'1sing1.09Å1.10Å
C3BH3'2sing1.09Å1.10Å
C4BC5Bsing1.53Å1.51Å
C4BH4'1sing1.09Å1.10Å
C4BH4'2sing1.09Å1.10Å
C5BC6Bsing1.53Å1.49Å
C5BH5'1sing1.09Å1.10Å
C5BH5'2sing1.09Å1.10Å
C6BH6'sing1.09Å1.10Å
CMHM1sing1.09Å1.10Å
CMHM2sing1.09Å1.10Å
CMHM3sing1.09Å1.10Å
Angles
First atomSecond atomThird atomAngle
(experimental model)
Angle
(ideal model)
C2C1C6116.0°120.1°
C2C1C7123.5°119.9°
C1C2F2119.5°119.8°
C1C2C3121.3°120.5°
C6C1C7120.5°120.0°
C1C6C5120.8°119.6°
C1C6HC6119.6°120.3°
C1C7N1119.7°120.0°
C1C7N2119.5°120.0°
F2C2C3119.2°119.8°
C2C3C4117.4°120.1°
C2C3HC3121.3°119.9°
C4C3HC3121.3°119.9°
C3C4C5123.9°119.7°
C3C4N3129.8°133.0°
C5C4N3106.0°107.4°
C4C5C6120.5°120.1°
C4C5CN4105.2°106.3°
C4N3C8112.9°109.9°
C4N3HN3123.5°125.0°
C6C5CN4134.4°133.6°
C5C6HC6119.6°120.2°
C5CN4C8114.3°106.9°
C5CN4HN4122.9°126.6°
N1C7N2120.8°120.0°
C7N1HH11125.2°120.1°
C7N1HH12109.6°119.9°
C7N2HH21109.7°120.0°
HH11N1HH12125.2°120.0°
C8N3HN3123.6°125.1°
N3C8CN4101.4°109.6°
N3C8C1'123.3°125.2°
C8CN4HN4122.9°126.5°
CN4C8C1'135.2°125.2°
C8C1'C2'119.8°120.2°
C8C1'C6'123.1°120.1°
C2'C1'C6'117.1°119.7°
C1'C2'C3'121.4°120.0°
C1'C2'HC'2119.3°120.0°
C1'C6'C5'118.7°119.7°
C1'C6'O6'119.3°120.1°
C3'C2'HC'2119.3°120.0°
C2'C3'C4'120.0°120.3°
C2'C3'HC'3120.0°119.9°
C4'C3'HC'3120.0°119.8°
C3'C4'C5'117.3°120.3°
C3'C4'HC'4121.4°119.9°
C5'C4'HC'4121.4°119.9°
C4'C5'C6'125.6°120.0°
C4'C5'O5'116.4°120.0°
C6'C5'O5'118.0°120.0°
C5'C6'O6'122.0°120.2°
C5'O5'C6B143.3°106.8°
C6'O6'HO'6109.5°106.8°
O5'C6BC1B106.7°109.5°
O5'C6BC5B93.4°109.5°
O5'C6BH6'122.4°109.5°
C2BC1BC6B102.5°109.5°
C2BC1BCM108.4°109.4°
C2BC1BH1'115.8°109.4°
C1BC2BC3B112.4°109.5°
C1BC2BH2'1107.9°109.5°
C1BC2BH2'2108.5°109.4°
C6BC1BCM113.2°109.5°
C6BC1BH1'111.3°109.5°
C1BC6BC5B114.2°109.4°
C1BC6BH6'104.4°109.5°
CMC1BH1'105.8°109.5°
C1BCMHM1109.4°109.5°
C1BCMHM2109.5°109.5°
C1BCMHM3109.5°109.5°
C3BC2BH2'1107.8°109.5°
C3BC2BH2'2108.5°109.4°
C2BC3BC4B115.5°109.5°
C2BC3BH3'1106.2°109.4°
C2BC3BH3'2107.5°109.5°
H2'1C2BH2'2111.8°109.5°
C4BC3BH3'1106.2°109.5°
C4BC3BH3'2107.5°109.5°
C3BC4BC5B107.2°109.5°
C3BC4BH4'1110.7°109.4°
C3BC4BH4'2110.2°109.5°
H3'1C3BH3'2114.3°109.4°
C5BC4BH4'1110.8°109.5°
C5BC4BH4'2110.2°109.5°
C4BC5BC6B104.6°109.5°
C4BC5BH5'1112.2°109.5°
C4BC5BH5'2111.1°109.5°
H4'1C4BH4'2107.7°109.5°
C6BC5BH5'1112.2°109.5°
C6BC5BH5'2111.2°109.4°
C5BC6BH6'115.8°109.5°
H5'1C5BH5'2105.8°109.4°
HM1CMHM2109.5°109.5°
HM1CMHM3109.5°109.4°
HM2CMHM3109.5°109.4°
Dihedrals
First atomSecond atomThird atomFourth atomTorsion
(experimental model)
Torsion
(ideal model)
C2C1C6C7178.1°180.0°
C1C2F2C3179.4°180.0°
C1C2C3C41.2°0.0°
C1C2C3HC3178.8°180.0°
C2C1C6C51.3°0.1°
C2C1C6HC6178.7°180.0°
C2C1C7N1159.6°180.0°
C2C1C7N220.7°0.1°
C6C1C2F2179.3°179.9°
C6C1C2C31.3°0.0°
C1C6C5C41.3°0.0°
C1C6C5HC6180.0°180.0°
C1C6C5CN4179.3°179.7°
C6C1C7N122.4°0.0°
C6C1C7N2157.3°180.0°
C7C1C2F21.2°0.1°
C7C1C2C3179.4°180.0°
C7C1C6C5179.4°180.0°
C7C1C6HC60.5°0.0°
C1C7N1N2179.6°180.0°
C1C7N1HH110.0°0.0°
C1C7N1HH12180.0°179.9°
C1C7N2HH210.2°180.0°
F2C2C3C4178.2°180.0°
F2C2C3HC31.8°0.0°
C2C3C4HC3180.0°180.0°
C2C3C4C54.1°0.0°
C2C3C4N3177.2°180.0°
C3C4C5N3174.4°179.9°
C3C4C5C64.2°0.0°
C3C4C5CN4176.2°179.8°
C3C4N3C8178.7°180.0°
C3C4N3HN31.3°0.0°
HC3C3C4C5175.9°180.0°
HC3C3C4N32.8°0.0°
C4C5C6CN4179.4°179.7°
C4C5C6HC6178.7°180.0°
C5C4N3C84.7°0.0°
C5C4N3HN3175.3°180.0°
C4C5CN4C81.7°0.3°
C4C5CN4HN4178.3°179.7°
N3C4C5C6178.7°179.9°
N3C4C5CN41.8°0.2°
C4N3C8HN3180.0°180.0°
C4N3C8CN45.4°0.2°
C4N3C8C1'176.6°180.0°
C6C5CN4C8177.8°180.0°
C6C5CN4HN42.2°0.0°
CN4C5C6HC60.7°0.3°
C5CN4C8N34.2°0.3°
C5CN4C8HN4180.0°180.0°
C5CN4C8C1'178.0°179.9°
C7N1HH11HH12180.0°179.9°
N1C7N2HH21179.8°0.0°
N2C7N1HH11179.6°179.9°
N2C7N1HH120.3°0.0°
N3C8CN4C1'177.7°179.8°
N3C8CN4HN4175.7°179.7°
N3C8C1'C2'173.4°140.0°
N3C8C1'C6'5.0°39.8°
HN3N3C8CN4174.6°179.7°
HN3N3C8C1'3.5°0.0°
CN4C8C1'C2'9.3°40.2°
CN4C8C1'C6'172.3°139.9°
HN4CN4C8C1'2.0°0.1°
C8C1'C2'C6'178.6°179.9°
C8C1'C2'C3'178.8°179.9°
C8C1'C2'HC'21.2°0.1°
C8C1'C6'C5'178.6°179.7°
C8C1'C6'O6'0.9°0.1°
C1'C2'C3'HC'2180.0°180.0°
C1'C2'C3'C4'0.7°0.0°
C1'C2'C3'HC'3179.3°180.0°
C2'C1'C6'C5'0.1°0.5°
C2'C1'C6'O6'179.4°180.0°
C6'C1'C2'C3'0.3°0.2°
C6'C1'C2'HC'2179.7°179.8°
C1'C6'C5'C4'1.1°0.5°
C1'C6'C5'O6'179.4°179.6°
C1'C6'C5'O5'178.2°179.8°
C1'C6'O6'HO'6163.1°89.9°
C2'C3'C4'HC'3180.0°180.0°
C2'C3'C4'C5'1.7°0.0°
C2'C3'C4'HC'4178.3°180.0°
HC'2C2'C3'C4'179.4°180.0°
HC'2C2'C3'HC'30.6°0.0°
C3'C4'C5'HC'4180.0°180.0°
C3'C4'C5'C6'2.0°0.3°
C3'C4'C5'O5'177.3°180.0°
HC'3C3'C4'C5'178.3°180.0°
HC'3C3'C4'HC'41.7°0.0°
C4'C5'C6'O5'179.3°179.7°
C4'C5'C6'O6'179.4°179.9°
C4'C5'O5'C6B76.6°6.5°
HC'4C4'C5'C6'178.0°179.7°
HC'4C4'C5'O5'2.7°0.0°
C5'C6'O6'HO'616.4°90.5°
C6'C5'O5'C6B104.0°173.2°
O5'C5'C6'O6'1.3°0.2°
C5'O5'C6BC1B2.7°157.3°
C5'O5'C6BC5B113.8°82.8°
C5'O5'C6BH6'122.5°37.3°
O5'C6BC1BC2B160.4°180.0°
O5'C6BC1BC5B101.7°120.0°
O5'C6BC1BH6'130.9°120.0°
O5'C6BC1BCM83.1°60.0°
O5'C6BC1BH1'35.9°60.0°
O5'C6BC5BC4B164.9°180.0°
O5'C6BC5BH6'128.7°120.1°
O5'C6BC5BH5'143.1°59.9°
O5'C6BC5BH5'275.1°60.0°
C2BC1BC6BCM116.5°120.0°
C2BC1BC6BH1'124.5°120.0°
C2BC1BCMH1'124.8°120.0°
C1BC2BC3BH2'1118.8°120.0°
C1BC2BC3BH2'2120.0°119.9°
C1BC2BH2'1H2'2119.2°120.0°
C1BC2BC3BC4B55.5°60.0°
C1BC2BC3BH3'161.8°60.1°
C1BC2BC3BH3'2175.5°180.0°
C2BC1BC6BC5B58.7°60.0°
C2BC1BC6BH6'68.7°60.0°
C2BC1BCMHM1177.0°60.0°
C2BC1BCMHM257.0°180.0°
C2BC1BCMHM363.0°60.0°
C6BC1BCMH1'122.2°120.0°
C6BC1BC2BC3B9.9°60.0°
C6BC1BC2BH2'1128.6°180.0°
C6BC1BC2BH2'2110.1°60.0°
C1BC6BC5BC4B85.1°60.1°
C1BC6BC5BH6'121.3°120.0°
C1BC6BC5BH5'1153.1°60.0°
C1BC6BC5BH5'234.9°180.0°
C6BC1BCMHM170.0°180.0°
C6BC1BCMHM2170.0°60.0°
C6BC1BCMHM350.0°60.0°
CMC1BC2BC3B110.0°180.0°
CMC1BC2BH2'18.8°60.0°
CMC1BC2BH2'2130.0°60.0°
CMC1BC6BC5B175.2°180.0°
CMC1BC6BH6'47.8°60.0°
C1BCMHM1HM2120.0°120.0°
C1BCMHM1HM3120.0°120.0°
C1BCMHM2HM3120.0°120.0°
H1'C1BC2BC3B131.4°60.1°
H1'C1BC2BH2'1109.9°60.0°
H1'C1BC2BH2'211.4°180.0°
H1'C1BC6BC5B65.7°60.0°
H1'C1BC6BH6'166.8°180.0°
H1'C1BCMHM152.2°60.0°
H1'C1BCMHM267.8°60.0°
H1'C1BCMHM3172.2°180.0°
C3BC2BH2'1H2'2119.2°120.0°
C2BC3BC4BH3'1117.3°120.0°
C2BC3BC4BH3'2120.0°120.0°
C2BC3BH3'1H3'2118.3°120.0°
C2BC3BC4BC5B31.0°60.0°
C2BC3BC4BH4'1151.9°180.0°
C2BC3BC4BH4'289.0°60.0°
H2'1C2BC3BC4B174.2°180.0°
H2'1C2BC3BH3'156.9°60.0°
H2'1C2BC3BH3'265.8°60.0°
H2'2C2BC3BC4B64.5°60.0°
H2'2C2BC3BH3'1178.2°180.0°
H2'2C2BC3BH3'255.5°60.1°
C4BC3BH3'1H3'2118.3°120.0°
C3BC4BC5BH4'1120.9°120.0°
C3BC4BC5BH4'2120.0°120.0°
C3BC4BH4'1H4'2120.6°120.0°
C3BC4BC5BC6B29.1°60.0°
C3BC4BC5BH5'1150.9°60.0°
C3BC4BC5BH5'290.9°180.0°
H3'1C3BC4BC5B86.3°60.0°
H3'1C3BC4BH4'134.6°60.0°
H3'1C3BC4BH4'2153.7°180.0°
H3'2C3BC4BC5B151.0°180.0°
H3'2C3BC4BH4'188.1°60.0°
H3'2C3BC4BH4'231.0°60.0°
C5BC4BH4'1H4'2120.6°120.0°
C4BC5BC6BH5'1121.8°120.1°
C4BC5BC6BH5'2120.0°120.0°
C4BC5BH5'1H5'2121.3°120.0°
C4BC5BC6BH6'36.3°59.9°
H4'1C4BC5BC6B91.8°180.0°
H4'1C4BC5BH5'130.0°59.9°
H4'1C4BC5BH5'2148.2°60.1°
H4'2C4BC5BC6B149.1°60.0°
H4'2C4BC5BH5'189.1°180.0°
H4'2C4BC5BH5'229.1°60.0°
C6BC5BH5'1H5'2121.4°119.9°
H5'1C5BC6BH6'85.6°180.0°
H5'2C5BC6BH6'156.2°60.1°
HM1CMHM2HM3120.0°119.9°

248636

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