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RQL

Bonds
First atomSecond atomBond order typeDistance
(experimental model)
Distance
(ideal model)
Properties
C20N8sing1.46Å1.46Å
N8N9sing1.40Å1.37ÅAromatic
N8C19sing1.35Å1.35ÅAromatic
N9C21doub1.31Å1.33ÅAromatic
C19C18doub1.36Å1.36ÅAromatic
C21C18sing1.40Å1.39ÅAromatic
C18N7sing1.41Å1.41Å
C17N7sing1.37Å1.36ÅAromatic
C17N6doub1.30Å1.31ÅAromatic
N7C15sing1.37Å1.38ÅAromatic
N6C16sing1.36Å1.39ÅAromatic
C15C16doub1.40Å1.36ÅAromatic
C15N5sing1.33Å1.33ÅAromatic
C16C9sing1.41Å1.41ÅAromatic
N5C10doub1.32Å1.34ÅAromatic
C9N2sing1.38Å1.35Å
C9N3doub1.33Å1.35ÅAromatic
C10N3sing1.33Å1.35ÅAromatic
C10N4sing1.39Å1.34Å
N2C8sing1.46Å1.45Å
C13C12sing1.53Å1.49Å
N4C11sing1.47Å1.46Å
C12C11sing1.53Å1.53Å
C8C7sing1.51Å1.50Å
C11C14sing1.53Å1.53Å
C14O1sing1.43Å1.43Å
C7N10doub1.30Å1.32ÅAromatic
C7N1sing1.36Å1.35ÅAromatic
N10C5sing1.36Å1.39ÅAromatic
N1C6sing1.38Å1.38ÅAromatic
C5C6doub1.41Å1.40ÅAromatic
C5C4sing1.40Å1.39ÅAromatic
C6C3sing1.39Å1.39ÅAromatic
C4C1doub1.38Å1.38ÅAromatic
C3C2doub1.38Å1.38ÅAromatic
C1C2sing1.39Å1.41ÅAromatic
C1CL1sing1.74Å1.73Å
C2CL2sing1.74Å1.73Å
C3H1sing1.08Å1.08Å
C4H2sing1.08Å1.08Å
C8H5sing1.09Å1.10Å
C8H4sing1.09Å1.10Å
C17H17sing1.08Å1.08Å
C14H14sing1.09Å1.10Å
C14H15sing1.09Å1.10Å
C13H11sing1.09Å1.10Å
C13H12sing1.09Å1.10Å
C13H13sing1.09Å1.10Å
C12H10sing1.09Å1.10Å
C12H9sing1.09Å1.10Å
C11H8sing1.09Å1.10Å
C19H18sing1.08Å1.08Å
C20H20sing1.09Å1.10Å
C20H21sing1.09Å1.10Å
C20H19sing1.09Å1.10Å
C21H22sing1.08Å1.08Å
N1H3sing0.97Å1.00Å
N2H6sing0.97Å1.00Å
N4H7sing0.97Å1.00Å
O1H16sing0.97Å0.95Å
Angles
First atomSecond atomThird atomAngle
(experimental model)
Angle
(ideal model)
C20N8N9119.9°126.0°
C20N8C19128.2°126.0°
N8C20H20109.5°109.5°
N8C20H21109.5°109.5°
N8C20H19109.5°109.5°
N9N8C19111.9°108.0°
N8N9C21103.8°108.4°
N8C19C18106.7°107.6°
N8C19H18126.6°126.1°
N9C21C18111.8°108.2°
N9C21H22124.1°125.9°
C19C18C21105.7°107.8°
C19C18N7128.5°126.1°
C18C19H18126.6°126.2°
C21C18N7125.8°126.1°
C18C21H22124.1°125.9°
C18N7C17126.7°126.3°
C18N7C15126.0°126.3°
N7C17N6111.1°110.0°
C17N7C15107.0°107.4°
N7C17H17124.4°125.0°
C17N6C16106.3°109.4°
N6C17H17124.5°125.0°
N7C15C16106.3°106.0°
N7C15N5128.0°134.8°
N6C16C15109.1°107.2°
N6C16C9133.6°134.5°
C16C15N5125.6°119.2°
C15C16C9117.3°118.3°
C15N5C10114.1°120.6°
C16C9N2122.5°120.7°
C16C9N3118.3°118.5°
N5C10N3125.5°122.2°
N5C10N4115.7°118.9°
N2C9N3119.2°120.7°
C9N2C8123.1°120.0°
C9N2H6105.9°119.9°
C9N3C10119.2°121.2°
N3C10N4118.8°118.9°
C10N4C11126.2°120.0°
C10N4H7105.1°120.0°
N2C8C7112.7°109.5°
N2C8H5108.7°109.5°
N2C8H4108.6°109.5°
C8N2H6106.0°120.1°
C13C12C11113.8°109.5°
C12C13H11109.5°109.5°
C12C13H12109.5°109.5°
C12C13H13109.5°109.5°
C13C12H10108.3°109.5°
C13C12H9108.4°109.5°
N4C11C12108.8°109.5°
N4C11C14108.8°109.5°
N4C11H8109.1°109.4°
C11N4H7105.1°120.0°
C12C11C14113.6°109.5°
C11C12H10108.4°109.5°
C11C12H9108.3°109.5°
C12C11H8108.3°109.5°
C8C7N10124.5°124.9°
C8C7N1122.6°124.9°
C7C8H5108.6°109.4°
C7C8H4108.7°109.4°
C11C14O1113.0°109.5°
C11C14H14108.6°109.5°
C11C14H15108.6°109.5°
C14C11H8108.2°109.5°
O1C14H14108.6°109.4°
O1C14H15108.6°109.5°
C14O1H16109.5°114.0°
N10C7N1112.9°110.2°
C7N10C5104.6°109.6°
C7N1C6107.6°107.3°
C7N1H3126.2°126.4°
N10C5C6109.9°107.0°
N10C5C4130.6°133.5°
N1C6C5105.0°106.0°
N1C6C3132.4°134.0°
C6N1H3126.2°126.3°
C6C5C4119.6°119.5°
C5C6C3122.6°120.0°
C5C4C1118.6°119.8°
C5C4H2120.7°120.2°
C6C3C2117.2°119.8°
C6C3H1121.4°120.1°
C4C1C2121.2°120.4°
C4C1CL1118.8°119.8°
C1C4H2120.7°120.0°
C3C2C1120.8°120.5°
C3C2CL2119.4°119.8°
C2C3H1121.4°120.1°
C2C1CL1120.0°119.8°
C1C2CL2119.8°119.8°
H5C8H4109.5°109.5°
H14C14H15109.5°109.4°
H11C13H12109.5°109.5°
H11C13H13109.5°109.5°
H12C13H13109.5°109.4°
H10C12H9109.5°109.4°
H20C20H21109.5°109.5°
H20C20H19109.5°109.4°
H21C20H19109.5°109.5°
Dihedrals
First atomSecond atomThird atomFourth atomTorsion
(experimental model)
Torsion
(ideal model)
C20N8N9C19179.3°180.0°
C20N8N9C21179.9°180.0°
C20N8C19C18179.0°180.0°
C20N8C19H181.0°0.0°
N8C20H20H21120.0°120.0°
N8C20H20H19120.0°120.0°
N8C20H21H19120.0°120.0°
N9N8C19C181.8°0.1°
N8N9C21C180.5°0.0°
N9N8C19H18178.2°179.9°
N9N8C20H200.0°90.0°
N9N8C20H21120.0°150.0°
N9N8C20H19120.0°30.0°
N8N9C21H22179.5°180.0°
C19N8N9C210.8°0.0°
N8C19C18H18180.0°180.0°
N8C19C18C212.0°0.1°
N8C19C18N7179.9°180.0°
C19N8C20H20179.2°90.0°
C19N8C20H2160.8°30.1°
C19N8C20H1959.2°150.0°
N9C21C18C191.6°0.1°
N9C21C18H22180.0°180.0°
N9C21C18N7179.8°180.0°
C19C18C21N7178.2°180.0°
C19C18N7C17103.0°50.0°
C19C18N7C1583.2°130.0°
C19C18C21H22178.4°180.0°
C21C18N7C1774.9°130.1°
C21C18N7C1598.9°50.0°
C21C18C19H18178.0°179.9°
C18N7C17C15174.8°180.0°
C18N7C17N6177.1°180.0°
C18N7C15C16177.7°180.0°
C18N7C15N55.3°0.3°
C18N7C17H172.9°0.0°
N7C18C19H180.1°0.0°
N7C18C21H220.2°0.0°
N7C17N6H17180.0°180.0°
N7C17N6C160.8°0.0°
C17N7C15C162.9°0.0°
C17N7C15N5179.9°179.7°
N6C17N7C152.4°0.0°
C17N6C16C151.1°0.0°
C17N6C16C9179.8°180.0°
N7C15C16N62.5°0.0°
N7C15C16N5177.0°179.7°
N7C15C16C9178.2°180.0°
N7C15N5C10177.7°179.7°
C15N7C17H17177.7°180.0°
N6C16C15C9179.3°180.0°
N6C16C15N5179.6°179.7°
N6C16C9N21.3°0.0°
N6C16C9N3179.8°179.5°
C16N6C17H17179.2°180.0°
C16C15N5C101.4°0.0°
C15C16C9N2179.6°180.0°
C15C16C9N30.7°0.5°
N5C15C16C91.2°0.2°
C15N5C10N31.2°0.0°
C15N5C10N4179.1°179.8°
C16C9N2N3178.9°179.5°
C16C9N3C100.6°0.4°
C16C9N2C8164.6°180.0°
C16C9N2H673.5°0.1°
N5C10N3C90.9°0.2°
N5C10N3N4177.8°179.8°
N5C10N4C11126.9°179.7°
N5C10N4H7110.8°0.3°
N2C9N3C10179.5°180.0°
C9N2C8H6121.8°179.9°
C9N2C8C792.6°180.0°
C9N2C8H5146.9°60.1°
C9N2C8H427.8°60.0°
C9N3C10N4178.7°180.0°
N3C9N2C814.3°0.5°
N3C9N2H6107.6°179.5°
N3C10N4C1155.0°0.0°
N3C10N4H767.2°180.0°
C10N4C11H7122.2°180.0°
C10N4C11C1267.8°155.0°
C10N4C11C14168.0°85.0°
C10N4C11H850.1°35.0°
N2C8C7H5120.5°120.0°
N2C8C7H4120.5°120.0°
N2C8C7N1091.6°85.0°
N2C8C7N189.3°94.9°
N2C8H5H4118.5°120.1°
C13C12C11N456.7°65.0°
C13C12C11H10120.6°120.0°
C13C12C11H9120.7°120.0°
C13C12C11C1464.7°175.0°
C12C13H11H12120.0°120.0°
C12C13H11H13120.0°120.0°
C12C13H12H13120.0°120.0°
C13C12H10H9118.0°120.0°
C13C12C11H8175.1°55.0°
N4C11C12C14121.4°120.0°
N4C11C12H8118.4°120.0°
N4C11C14H8118.4°119.9°
N4C11C14O163.9°65.1°
N4C11C14H1456.6°175.0°
N4C11C14H15175.6°55.0°
N4C11C12H10177.3°55.0°
N4C11C12H964.0°175.0°
C12C11C14H8120.2°120.0°
C12C11C14O1174.8°55.0°
C12C11C14H1464.7°65.0°
C12C11C14H1554.3°175.0°
C11C12C13H11180.0°180.0°
C11C12C13H1260.0°60.0°
C11C12C13H1360.0°60.0°
C11C12H10H9118.0°120.0°
C12C11N4H7170.0°25.0°
C8C7N10N1179.2°179.9°
C8C7N10C5180.0°180.0°
C8C7N1C6179.8°180.0°
C7C8H5H4118.5°119.9°
C8C7N1H30.2°0.1°
C7C8N2H629.2°0.0°
C11C14O1H14120.5°120.0°
C11C14O1H15120.5°120.1°
C11C14H14H15118.4°120.1°
C14C11C12H1055.9°65.0°
C14C11C12H9174.7°55.0°
C14C11N4H745.8°95.0°
C11C14O1H16180.0°180.0°
O1C14H14H15118.4°120.0°
O1C14C11H854.5°175.0°
N10C7N1C61.0°0.0°
C7N10C5C60.4°0.0°
C7N10C5C4179.6°179.7°
N10C7C8H528.9°35.1°
N10C7C8H4147.9°155.0°
N10C7N1H3179.0°180.0°
N1C7N10C50.8°0.1°
C7N1C6H3180.0°179.9°
C7N1C6C50.6°0.0°
C7N1C6C3179.7°180.0°
N1C7C8H5150.3°145.0°
N1C7C8H431.2°25.1°
N10C5C6N10.2°0.0°
N10C5C6C4180.0°179.7°
N10C5C6C3179.9°179.9°
N10C5C4C1180.0°179.8°
N10C5C4H20.0°0.2°
N1C6C5C3179.7°180.0°
N1C6C5C4179.9°179.7°
N1C6C3C2179.8°180.0°
N1C6C3H10.2°0.1°
C6C5C4C10.0°0.2°
C5C6C3C20.2°0.0°
C5C6C3H1179.8°179.9°
C6C5C4H2179.9°179.8°
C5C6N1H3179.3°179.9°
C4C5C6C30.1°0.2°
C5C4C1H2180.0°180.0°
C5C4C1C20.0°0.0°
C5C4C1CL1179.8°180.0°
C6C3C2H1180.0°179.9°
C6C3C2C10.1°0.3°
C6C3C2CL2179.7°180.0°
C3C6N1H30.4°0.1°
C4C1C2C30.0°0.3°
C4C1C2CL1179.8°180.0°
C4C1C2CL2179.8°180.0°
C3C2C1CL2179.8°179.7°
C3C2C1CL1179.8°179.7°
C1C2C3H1179.9°179.8°
C2C1C4H2180.0°180.0°
CL1C1C2CL20.0°0.0°
CL1C1C4H20.2°0.0°
CL2C2C3H10.3°0.1°
H5C8N2H691.2°120.0°
H4C8N2H6149.7°119.9°
H14C14C11H8175.1°55.0°
H14C14O1H1659.5°60.0°
H15C14C11H866.0°64.9°
H15C14O1H1659.5°59.9°
H11C13H12H13120.0°120.0°
H11C13C12H1059.4°60.0°
H11C13C12H959.3°60.0°
H12C13C12H1060.6°60.1°
H12C13C12H9179.4°180.0°
H13C13C12H10179.4°180.0°
H13C13C12H960.6°60.1°
H10C12C11H864.3°175.0°
H9C12C11H854.4°65.0°
H8C11N4H772.1°145.0°
H20C20H21H19120.0°120.0°

224931

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