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W01

Bonds
First atomSecond atomBond order typeDistance
(experimental model)
Distance
(ideal model)
Properties
O1N2sing1.21Å1.43ÅAromatic
O1C5sing1.34Å1.35ÅAromatic
N2C3doub1.30Å1.31ÅAromatic
C3CM3sing1.51Å1.48Å
C3C4sing1.41Å1.40ÅAromatic
CM3HM31sing1.09Å1.12Å
CM3HM32sing1.09Å1.12Å
CM3HM33sing1.09Å1.11Å
C4C5doub1.35Å1.35ÅAromatic
C4H4sing1.08Å1.10Å
C5C1Csing1.51Å1.47Å
C1CC2Csing1.53Å1.51Å
C1CH1C1sing1.09Å1.12Å
C1CH1C2sing1.09Å1.12Å
C2CC3Csing1.53Å1.51Å
C2CH2C1sing1.09Å1.11Å
C2CH2C2sing1.09Å1.11Å
C3CO1Bsing1.43Å1.39Å
C3CH3C1sing1.09Å1.12Å
C3CH3C2sing1.09Å1.11Å
O1BC1Bsing1.36Å1.34Å
C1BC2Bdoub1.39Å1.44ÅAromatic
C1BC6Bsing1.39Å1.44ÅAromatic
C2BCM2sing1.51Å1.49Å
C2BC3Bsing1.38Å1.43ÅAromatic
CM2HM21sing1.09Å1.11Å
CM2HM22sing1.09Å1.12Å
CM2HM23sing1.09Å1.12Å
C3BC4Bdoub1.39Å1.42ÅAromatic
C3BH3Bsing1.08Å1.10Å
C4BC5Bsing1.39Å1.42ÅAromatic
C4BC2Asing1.48Å1.42ÅAromatic
C5BC6Bdoub1.38Å1.42ÅAromatic
C5BH5Bsing1.08Å1.10Å
C6BCM6sing1.51Å1.50Å
CM6HM61sing1.09Å1.12Å
CM6HM62sing1.09Å1.11Å
CM6HM63sing1.09Å1.12Å
C2AN1Asing1.34Å1.36ÅAromatic
C2AN3Adoub1.32Å1.34ÅAromatic
N1AN5Adoub1.29Å1.33ÅAromatic
N3AN4Asing1.29Å1.33ÅAromatic
N4ACM4sing1.46Å1.47Å
N4AN5Asing1.29Å1.32ÅAromatic
CM4HM41sing1.09Å1.11Å
CM4HM42sing1.09Å1.12Å
CM4HM43sing1.09Å1.12Å
Angles
First atomSecond atomThird atomAngle
(experimental model)
Angle
(ideal model)
N2O1C5106.8°111.5°
O1N2C3107.0°111.6°
O1C5C4109.7°106.4°
O1C5C1C115.2°126.7°
N2C3CM3120.7°126.8°
N2C3C4110.1°106.4°
CM3C3C4129.2°126.8°
C3CM3HM31120.7°109.5°
C3CM3HM32108.2°109.4°
C3CM3HM33108.2°109.5°
C3C4C5106.4°104.0°
C3C4H4128.3°128.0°
HM31CM3HM32108.1°109.5°
HM31CM3HM33108.2°109.5°
HM32CM3HM33101.8°109.5°
C5C4H4125.3°127.9°
C4C5C1C134.0°126.8°
C5C1CC2C111.5°109.5°
C5C1CH1C1111.5°109.5°
C5C1CH1C2111.4°109.5°
C2CC1CH1C1111.5°109.5°
C2CC1CH1C2111.5°109.5°
C1CC2CC3C110.3°109.4°
C1CC2CH2C1111.9°109.5°
C1CC2CH2C2111.9°109.5°
H1C1C1CH1C298.8°109.4°
C3CC2CH2C1111.9°109.5°
C3CC2CH2C2111.9°109.5°
C2CC3CO1B103.7°109.4°
C2CC3CH3C1114.4°109.5°
C2CC3CH3C2114.4°109.5°
H2C1C2CH2C298.5°109.5°
O1BC3CH3C1114.4°109.5°
O1BC3CH3C2114.5°109.4°
C3CO1BC1B119.1°106.8°
H3C1C3CH3C296.0°109.5°
O1BC1BC2B120.6°119.9°
O1BC1BC6B121.8°120.0°
C2BC1BC6B117.5°120.1°
C1BC2BCM2120.3°120.0°
C1BC2BC3B121.6°120.1°
C1BC6BC5B121.3°120.1°
C1BC6BCM6121.4°119.9°
CM2C2BC3B118.1°120.0°
C2BCM2HM21120.3°109.5°
C2BCM2HM22108.3°109.5°
C2BCM2HM23108.3°109.5°
C2BC3BC4B119.2°119.9°
C2BC3BH3B120.5°120.0°
HM21CM2HM22108.3°109.5°
HM21CM2HM23108.4°109.4°
HM22CM2HM23101.6°109.5°
C4BC3BH3B120.2°120.1°
C3BC4BC5B120.3°119.9°
C3BC4BC2A118.7°120.1°
C5BC4BC2A121.0°120.1°
C4BC5BC6B120.0°120.0°
C4BC5BH5B120.2°120.0°
C4BC2AN1A123.8°126.7°
C4BC2AN3A123.3°126.7°
C6BC5BH5B119.8°120.0°
C5BC6BCM6117.3°120.0°
C6BCM6HM61121.4°109.5°
C6BCM6HM62108.0°109.4°
C6BCM6HM63108.0°109.4°
HM61CM6HM62108.0°109.5°
HM61CM6HM63107.9°109.6°
HM62CM6HM63101.9°109.4°
N1AC2AN3A112.9°106.6°
C2AN1AN5A103.8°107.2°
C2AN3AN4A102.3°107.9°
N1AN5AN4A108.6°109.0°
N3AN4ACM4123.2°125.4°
N3AN4AN5A112.5°109.3°
CM4N4AN5A124.3°125.3°
N4ACM4HM41123.2°109.5°
N4ACM4HM42107.4°109.5°
N4ACM4HM43107.4°109.5°
HM41CM4HM42107.3°109.4°
HM41CM4HM43107.3°109.4°
HM42CM4HM43102.4°109.5°
Dihedrals
First atomSecond atomThird atomFourth atomTorsion
(experimental model)
Torsion
(ideal model)
O1N2C3CM3179.8°180.0°
O1N2C3C40.1°0.2°
N2O1C5C40.0°0.3°
N2O1C5C1C170.0°180.0°
C5O1N2C30.1°0.0°
O1C5C4C30.1°0.4°
O1C5C4C1C167.4°179.7°
O1C5C4H4179.9°180.0°
O1C5C1CC2C66.2°89.9°
O1C5C1CH1C159.1°150.0°
O1C5C1CH1C2168.5°30.1°
N2C3CM3C4179.9°179.7°
N2C3CM3HM31180.0°90.0°
N2C3CM3HM3254.8°150.0°
N2C3CM3HM3354.8°30.0°
N2C3C4C50.1°0.4°
N2C3C4H4179.9°180.0°
C3CM3HM31HM32125.2°120.0°
C3CM3HM31HM33125.3°120.0°
C3CM3HM32HM33113.9°120.0°
CM3C3C4C5179.8°179.9°
CM3C3C4H40.2°0.3°
C4C3CM3HM310.2°89.7°
C4C3CM3HM32125.3°30.3°
C4C3CM3HM33125.1°150.3°
C3C4C5H4180.0°179.6°
C3C4C5C1C167.5°179.9°
HM31CM3HM32HM33113.8°120.1°
C4C5C1CC2C126.9°89.7°
C4C5C1CH1C1107.8°30.4°
C4C5C1CH1C21.6°150.3°
H4C4C5C1C12.5°0.3°
C5C1CC2CH1C1125.3°120.0°
C5C1CC2CH1C2125.3°120.0°
C5C1CH1C1H1C2117.3°120.0°
C5C1CC2CC3C179.0°180.0°
C5C1CC2CH2C153.7°60.0°
C5C1CC2CH2C255.8°60.0°
C2CC1CH1C1H1C2117.4°120.0°
C1CC2CC3CH2C1125.3°120.0°
C1CC2CC3CH2C2125.2°120.0°
C1CC2CH2C1H2C2117.8°120.0°
C1CC2CC3CO1B97.2°180.0°
C1CC2CC3CH3C128.1°60.0°
C1CC2CC3CH3C2137.5°60.1°
H1C1C1CC2CC3C55.7°60.0°
H1C1C1CC2CH2C1179.0°180.0°
H1C1C1CC2CH2C269.6°60.0°
H1C2C1CC2CC3C53.7°60.0°
H1C2C1CC2CH2C171.5°60.0°
H1C2C1CC2CH2C2179.0°180.0°
C3CC2CH2C1H2C2117.9°120.0°
C2CC3CO1BH3C1125.3°120.0°
C2CC3CO1BH3C2125.3°119.9°
C2CC3CH3C1H3C2120.3°120.1°
C2CC3CO1BC1B174.4°180.0°
H2C1C2CC3CO1B137.6°60.0°
H2C1C2CC3CH3C197.2°180.0°
H2C1C2CC3CH3C212.2°59.9°
H2C2C2CC3CO1B28.0°60.0°
H2C2C2CC3CH3C1153.3°60.0°
H2C2C2CC3CH3C297.3°180.0°
O1BC3CH3C1H3C2120.3°120.0°
C3CO1BC1BC2B92.5°90.0°
C3CO1BC1BC6B85.5°90.0°
H3C1C3CO1BC1B60.3°60.0°
H3C2C3CO1BC1B49.2°60.0°
O1BC1BC2BC6B178.1°179.9°
O1BC1BC2BCM22.4°0.0°
O1BC1BC2BC3B177.8°180.0°
O1BC1BC6BC5B177.4°179.7°
O1BC1BC6BCM64.4°0.1°
C1BC2BCM2C3B179.9°179.9°
C1BC2BCM2HM21180.0°90.0°
C1BC2BCM2HM2254.7°30.1°
C1BC2BCM2HM2354.7°150.1°
C1BC2BC3BC4B0.3°0.0°
C1BC2BC3BH3B179.7°180.0°
C2BC1BC6BC5B0.7°0.4°
C2BC1BC6BCM6177.6°180.0°
C6BC1BC2BCM2179.6°180.0°
C6BC1BC2BC3B0.3°0.1°
C1BC6BC5BC4B0.4°0.6°
C1BC6BC5BCM6178.3°179.6°
C1BC6BC5BH5B179.6°180.0°
C1BC6BCM6HM61180.0°90.0°
C1BC6BCM6HM6254.7°150.0°
C1BC6BCM6HM6354.8°30.1°
C2BCM2HM21HM22125.2°120.1°
C2BCM2HM21HM23125.3°120.0°
C2BCM2HM22HM23113.9°120.0°
CM2C2BC3BC4B179.8°180.0°
CM2C2BC3BH3B0.2°0.0°
C3BC2BCM2HM210.2°89.9°
C3BC2BCM2HM22125.4°150.0°
C3BC2BCM2HM23125.2°30.0°
C2BC3BC4BH3B180.0°180.0°
C2BC3BC4BC5B0.6°0.2°
C2BC3BC4BC2A177.1°180.0°
HM21CM2HM22HM23114.1°119.9°
C3BC4BC5BC2A177.7°179.8°
C3BC4BC5BC6B0.3°0.5°
C3BC4BC5BH5B179.7°179.9°
C3BC4BC2AN1A12.0°0.0°
C3BC4BC2AN3A166.3°179.8°
H3BC3BC4BC5B179.4°179.7°
H3BC3BC4BC2A2.9°0.0°
C4BC5BC6BH5B180.0°179.4°
C4BC5BC6BCM6177.9°179.8°
C5BC4BC2AN1A170.2°179.8°
C5BC4BC2AN3A11.4°0.0°
C2AC4BC5BC6B177.4°179.7°
C2AC4BC5BH5B2.6°0.3°
C4BC2AN1AN3A178.5°179.8°
C4BC2AN1AN5A178.1°180.0°
C4BC2AN3AN4A177.8°179.8°
C5BC6BCM6HM611.7°89.6°
C5BC6BCM6HM62123.6°30.3°
C5BC6BCM6HM63126.9°150.2°
H5BC5BC6BCM62.1°0.4°
C6BCM6HM61HM62125.3°119.9°
C6BCM6HM61HM63125.2°120.0°
C6BCM6HM62HM63113.6°119.9°
HM61CM6HM62HM63113.5°120.1°
N1AC2AN3AN4A0.7°0.3°
C2AN1AN5AN4A0.2°0.1°
N3AC2AN1AN5A0.4°0.2°
C2AN3AN4ACM4178.0°179.9°
C2AN3AN4AN5A0.8°0.4°
N1AN5AN4AN3A0.7°0.3°
N1AN5AN4ACM4178.1°180.0°
N3AN4ACM4N5A178.6°179.7°
N3AN4ACM4HM41180.0°90.3°
N3AN4ACM4HM4254.7°29.7°
N3AN4ACM4HM4354.7°149.8°
N4ACM4HM41HM42125.3°120.0°
N4ACM4HM41HM43125.3°120.0°
N4ACM4HM42HM43112.9°120.1°
N5AN4ACM4HM411.4°90.0°
N5AN4ACM4HM42126.6°150.0°
N5AN4ACM4HM43123.9°29.9°
HM41CM4HM42HM43112.8°119.9°

223532

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