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FU3

Bonds
First atomSecond atomBond order typeDistance
(experimental model)
Distance
(ideal model)
Properties
C1C12sing1.39Å1.40ÅAromatic
C1H1sing1.08Å1.08Å
C2C13doub1.38Å1.42ÅAromatic
C2H2sing1.08Å1.08Å
C3C5sing1.54Å1.54Å
C3H3sing1.09Å1.10Å
C3H3Asing1.09Å1.10Å
C4C3sing1.54Å1.55Å
C4C19sing1.54Å1.54Å
C4H4sing1.09Å1.10Å
C4H4Asing1.09Å1.10Å
C5H5sing1.09Å1.10Å
C5H5Asing1.09Å1.10Å
C6N26sing1.47Å1.46Å
C6C14sing1.51Å1.48Å
C6H6sing1.09Å1.10Å
C7C15sing1.51Å1.52Å
C7H7sing1.09Å1.10Å
C8C9sing1.53Å1.53Å
C8H8sing1.09Å1.10Å
C8H8Asing1.09Å1.10Å
C9C21sing1.53Å1.49Å
C9H9sing1.09Å1.10Å
C9H9Asing1.09Å1.10Å
C10C8sing1.53Å1.52Å
C10O28sing1.43Å1.43Å
C10H10sing1.09Å1.10Å
C10H10Asing1.09Å1.10Å
C11C1doub1.38Å1.40ÅAromatic
C11C2sing1.38Å1.42ÅAromatic
C12O28sing1.36Å1.37Å
C12C16doub1.40Å1.47ÅAromatic
C13C16sing1.40Å1.43ÅAromatic
C13CL33sing1.74Å1.74Å
C14C15doub1.38Å1.38ÅAromatic
C15N23sing1.33Å1.36ÅAromatic
C16C17sing1.48Å1.49ÅAromatic
C17C14sing1.40Å1.41ÅAromatic
C17N24doub1.33Å1.37ÅAromatic
C18N23doub1.33Å1.38ÅAromatic
C18N22sing1.38Å1.39Å
C19C5sing1.54Å1.54Å
C19N25sing1.47Å1.48Å
C19H19sing1.09Å1.10Å
C20N25sing1.35Å1.39Å
C20N26sing1.35Å1.41Å
C21F30sing1.40Å1.34Å
C21F31sing1.40Å1.34Å
N22HN22sing0.97Å1.00Å
N22HN2Asing0.97Å1.00Å
N24C18sing1.32Å1.37ÅAromatic
N25HN25sing0.97Å1.00Å
N26C7sing1.47Å1.49Å
O27C20doub1.22Å1.24Å
F29C21sing1.40Å1.34Å
CL32C11sing1.74Å1.71Å
C6H21sing1.09Å1.10Å
C7H22sing1.09Å1.10Å
Angles
First atomSecond atomThird atomAngle
(experimental model)
Angle
(ideal model)
C12C1H1120.1°119.9°
C12C1C11119.8°120.1°
C1C12O28124.1°120.1°
C1C12C16120.5°119.8°
H1C1C11120.1°120.0°
C13C2H2120.2°119.9°
C13C2C11119.7°120.2°
C2C13C16120.0°119.9°
C2C13CL33118.2°120.0°
H2C2C11120.1°119.9°
C5C3H3117.9°113.6°
C5C3H3A117.9°113.6°
C5C3C486.6°87.1°
C3C5H5118.2°113.6°
C3C5H5A118.2°113.6°
C3C5C1985.9°87.1°
H3C3H3A99.9°112.9°
H3C3C4117.9°113.6°
H3AC3C4117.9°113.7°
C3C4C1985.8°87.1°
C3C4H4118.3°113.6°
C3C4H4A118.3°113.6°
C19C4H4118.3°113.6°
C19C4H4A118.3°113.7°
C4C19C586.9°87.1°
C4C19N25112.8°113.6°
C4C19H19123.1°113.6°
H4C4H4A99.4°112.9°
H5C5H5A99.5°112.9°
H5C5C19118.2°113.6°
H5AC5C19118.2°113.7°
N26C6C14104.3°107.7°
N26C6H6111.2°109.9°
C6N26C20118.8°126.6°
C6N26C7111.6°106.8°
N26C6H21111.2°109.8°
C14C6H6111.2°109.8°
C6C14C15111.4°109.0°
C6C14C17131.4°132.3°
C14C6H21111.2°109.8°
H6C6H21107.7°109.9°
C15C7H7111.8°109.8°
C7C15C14109.8°108.8°
C7C15N23126.5°131.9°
C15C7N26102.8°107.7°
C15C7H22111.7°109.8°
H7C7N26111.8°109.8°
H7C7H22107.1°109.8°
C9C8H8109.2°109.5°
C9C8H8A109.2°109.4°
C8C9C21113.0°109.5°
C8C9H9108.3°109.5°
C8C9H9A108.3°109.5°
C9C8C10110.4°109.5°
H8C8H8A109.7°109.5°
H8C8C10109.2°109.5°
H8AC8C10109.2°109.4°
C21C9H9108.3°109.5°
C21C9H9A108.3°109.5°
C9C21F30109.9°109.5°
C9C21F31111.2°109.5°
C9C21F29111.6°109.5°
H9C9H9A110.6°109.4°
C8C10O28105.9°109.5°
C8C10H10110.7°109.5°
C8C10H10A110.7°109.4°
O28C10H10110.7°109.5°
O28C10H10A110.7°109.4°
C10O28C12122.4°117.0°
H10C10H10A108.2°109.5°
C1C11C2121.6°120.4°
C1C11CL32117.5°119.8°
C2C11CL32120.9°119.8°
O28C12C16115.4°120.1°
C12C16C13118.4°119.7°
C12C16C17120.0°120.1°
C16C13CL33121.8°120.0°
C13C16C17121.6°120.2°
C14C15N23123.6°119.2°
C15C14C17117.2°118.7°
C15N23C18116.0°120.9°
C16C17C14120.3°120.6°
C16C17N24118.4°120.6°
C14C17N24121.4°118.8°
C17N24C18117.6°120.5°
N23C18N22118.7°119.1°
N23C18N24124.2°121.8°
C18N22HN22109.5°120.0°
C18N22HN2A109.5°120.0°
N22C18N24117.1°119.1°
C5C19N25114.8°113.6°
C5C19H19121.2°113.6°
N25C19H1999.1°112.9°
C19N25C20119.8°120.0°
C19N25HN25120.1°120.0°
N25C20N26117.3°120.0°
C20N25HN25120.1°120.0°
N25C20O27120.8°120.0°
C20N26C7129.5°126.6°
N26C20O27121.8°120.0°
F30C21F31108.2°109.5°
F30C21F29107.6°109.5°
F31C21F29108.2°109.5°
HN22N22HN2A109.4°120.0°
N26C7H22111.8°109.9°
Dihedrals
First atomSecond atomThird atomFourth atomTorsion
(experimental model)
Torsion
(ideal model)
C12C1H1C11180.0°179.7°
C1C12O28C100.2°0.0°
C12C1C11C20.7°0.0°
C1C12O28C16179.7°180.0°
C1C12C16C130.6°0.0°
C1C12C16C17178.0°180.0°
C12C1C11CL32179.1°180.0°
H1C1C11C2179.2°179.7°
H1C1C12O280.5°0.0°
H1C1C12C16179.8°180.0°
H1C1C11CL320.9°0.3°
C13C2H2C11180.0°179.2°
C13C2C11C10.4°0.5°
C2C13C16C120.9°0.6°
C2C13C16CL33179.8°179.9°
C2C13C16C17177.7°179.4°
C13C2C11CL32179.4°179.5°
H2C2C11C1179.5°179.7°
H2C2C13C16179.6°180.0°
H2C2C13CL330.5°0.0°
H2C2C11CL320.6°0.3°
C5C3H3H3A129.1°131.2°
C5C3H3C4101.9°97.5°
C5C3H3AC4101.9°97.5°
C5C3C4C1928.4°25.4°
C5C3C4H4148.4°89.1°
C5C3C4H4A91.6°140.0°
C3C5H5H5A129.4°131.2°
C3C5H5C19101.3°97.5°
C3C5H5AC19101.3°97.5°
C3C5C19N25142.3°89.1°
C3C5C19H1998.8°140.0°
H3C3H3AC4129.1°131.3°
H3C3C4C1991.5°89.1°
H3C3C4H428.5°156.4°
H3C3C4H4A148.4°25.5°
H3C3C5H5148.5°25.4°
H3C3C5H5A28.4°156.3°
H3C3C5C1991.5°89.1°
H3AC3C4C19148.4°140.0°
H3AC3C4H491.6°25.4°
H3AC3C4H4A28.4°105.4°
H3AC3C5H528.5°105.4°
H3AC3C5H5A91.6°25.5°
H3AC3C5C19148.5°140.1°
C3C4C19H4120.0°114.5°
C3C4C19H4A120.0°114.5°
C3C4H4H4A129.4°131.2°
C4C3C5H591.5°140.0°
C4C3C5H5A148.4°89.2°
C3C4C19N25144.2°89.1°
C3C4C19H1997.3°140.0°
C19C4H4H4A129.4°131.3°
C4C19C5H591.4°140.0°
C4C19C5H5A148.6°89.1°
C4C19C5N25113.8°114.5°
C4C19C5H19127.3°114.6°
C4C19N25H19131.8°131.3°
C4C19N25C2092.5°155.0°
C4C19N25HN2587.5°25.0°
H4C4C19C5148.5°89.1°
H4C4C19N2595.8°156.3°
H4C4C19H1922.8°25.4°
H4AC4C19C591.5°140.0°
H4AC4C19N2524.2°25.4°
H4AC4C19H19142.7°105.5°
H5C5H5AC19129.3°131.3°
H5C5C19N2522.3°25.4°
H5C5C19H19141.3°105.4°
H5AC5C19N2597.7°156.4°
H5AC5C19H1921.2°25.5°
N26C6C14H6120.0°119.6°
N26C6C14H21120.0°119.5°
N26C6H6H21122.1°120.9°
C6N26C7C150.5°0.1°
C6N26C7H7119.5°119.6°
N26C6C14C150.7°0.1°
N26C6C14C17179.3°180.0°
C6N26C20N25179.9°180.0°
C6N26C20C7175.8°179.9°
C6N26C20O270.1°0.1°
C6N26C7H22120.5°119.6°
C14C6H6H21122.1°120.8°
C6C14C15C70.4°0.1°
C6C14C15C17180.0°179.9°
C6C14C15N23179.7°180.0°
C6C14C17C160.1°0.1°
C6C14C17N24179.8°179.9°
C14C6N26C20175.8°180.0°
C14C6N26C70.8°0.1°
H6C6C14C15119.3°119.5°
H6C6C14C1760.8°60.3°
H6C6N26C2064.2°60.4°
H6C6N26C7119.2°119.5°
C15C7H7N26114.6°118.2°
C15C7H7H22122.7°120.9°
C7C15C14N23179.8°179.9°
C7C15C14C17179.5°180.0°
C7C15N23C18179.7°180.0°
C15C7N26C20175.6°180.0°
C15C7N26H22120.0°119.6°
H7C7C15C14120.0°119.5°
H7C7C15N2360.2°60.4°
H7C7N26C2064.4°60.5°
H7C7N26H22120.0°120.9°
C9C8H8H8A119.6°120.0°
C9C8H8C10120.7°120.0°
C9C8H8AC10120.7°120.0°
C8C9C21H9120.0°120.0°
C8C9C21H9A120.0°120.1°
C8C9H9H9A118.5°120.0°
C9C8C10O2845.8°180.0°
C9C8C10H1074.2°59.9°
C9C8C10H10A165.8°60.1°
C8C9C21F30179.1°60.0°
C8C9C21F3159.3°180.0°
C8C9C21F2961.6°60.0°
H8C8H8AC10119.6°120.0°
H8C8C9C2164.7°60.0°
H8C8C9H955.3°60.1°
H8C8C9H9A175.3°180.0°
H8C8C10O28165.8°59.9°
H8C8C10H1045.8°180.0°
H8C8C10H10A74.2°60.0°
H8AC8C9C2155.3°60.0°
H8AC8C9H9175.3°180.0°
H8AC8C9H9A64.7°60.0°
H8AC8C10O2874.2°60.1°
H8AC8C10H10165.8°60.0°
H8AC8C10H10A45.8°180.0°
C21C9H9H9A118.5°120.0°
C21C9C8C10175.3°180.0°
C9C21F30F31121.7°120.0°
C9C21F30F29121.7°120.0°
C9C21F31F29122.9°120.0°
H9C9C8C1064.7°60.0°
H9C9C21F3060.9°60.0°
H9C9C21F31179.3°60.0°
H9C9C21F2958.4°180.0°
H9AC9C8C1055.3°59.9°
H9AC9C21F3059.1°180.0°
H9AC9C21F3160.7°59.9°
H9AC9C21F29178.4°60.0°
C8C10O28H10120.0°120.1°
C8C10O28H10A120.0°119.9°
C8C10H10H10A121.5°120.0°
C8C10O28C12175.8°180.0°
O28C10H10H10A121.5°120.0°
C10O28C12C16179.9°180.0°
H10C10O28C1255.8°60.0°
H10AC10O28C1264.2°60.0°
C1C11C2CL32179.8°180.0°
C11C1C12O28179.5°179.7°
C11C1C12C160.2°0.3°
C11C2C13C160.4°0.8°
C11C2C13CL33179.5°179.2°
O28C12C16C13179.7°180.0°
O28C12C16C171.7°0.0°
C12C16C13C17178.5°180.0°
C12C16C13CL33179.0°179.5°
C12C16C17C1468.3°56.8°
C12C16C17N24111.8°123.2°
C13C16C17C14110.2°123.2°
C13C16C17N2469.7°56.9°
CL33C13C16C172.5°0.5°
C15C14C17C16179.9°179.9°
C15C14C17N240.2°0.0°
C14C15N23C180.1°0.1°
C14C15C7N260.0°0.0°
C15C14C6H21120.7°119.6°
C14C15C7H22120.0°119.7°
N23C15C14C170.3°0.1°
C15N23C18N22180.0°179.9°
C15N23C18N240.2°0.0°
N23C15C7N26179.8°179.9°
N23C15C7H2259.8°60.4°
C16C17C14N24179.9°180.0°
C16C17N24C18179.8°179.9°
C14C17N24C180.1°0.1°
C17C14C6H2159.2°60.6°
C17N24C18N230.3°0.2°
C17N24C18N22180.0°179.9°
N23C18N22N24179.7°179.9°
N23C18N22HN220.0°0.0°
N23C18N22HN2A120.0°180.0°
C18N22HN22HN2A120.0°180.0°
C5C19N25H19130.7°131.2°
C5C19N25C20170.0°107.5°
C5C19N25HN259.9°72.5°
C19N25C20HN25180.0°180.0°
C19N25C20N26179.8°180.0°
C19N25C20O270.3°0.0°
H19C19N25C2039.3°23.7°
H19C19N25HN25140.7°156.3°
N25C20N26O27180.0°180.0°
N25C20N26C74.1°0.1°
N26C20N25HN250.2°0.0°
C20N26C6H2155.8°60.5°
C20N26C7H2255.6°60.3°
F30C21F31F29116.3°120.0°
HN22N22C18N24179.8°179.9°
HN2AN22C18N2460.2°0.1°
HN25N25C20O27179.8°180.0°
C7N26C20O27175.9°179.9°
C7N26C6H21120.8°119.6°

222926

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