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Bonds
First atomSecond atomBond order typeDistance
(experimental model)
Distance
(ideal model)
Properties
C21N9sing1.46Å1.45Å
C17C16sing1.53Å1.51Å
C17Osing1.43Å1.44Å
C16C15sing1.53Å1.53Å
N9C20sing1.35Å1.33Å
C15N7sing1.46Å1.46Å
C15C19sing1.53Å1.54Å
OC18sing1.43Å1.44Å
N7C13sing1.41Å1.35Å
C20O1doub1.22Å1.23Å
C20C2sing1.42Å1.48Å
C13C14sing1.40Å1.40ÅAromatic
C13C12doub1.36Å1.36ÅAromatic
NC2sing1.35Å1.38ÅAromatic
NC1doub1.30Å1.32ÅAromatic
C18C19sing1.53Å1.52Å
C2C3doub1.40Å1.39ÅAromatic
C19N8sing1.47Å1.47Å
C14N6doub1.31Å1.32ÅAromatic
C12N5sing1.36Å1.35ÅAromatic
C1Csing1.51Å1.48Å
C1N1sing1.36Å1.38ÅAromatic
C3C7sing1.40Å1.41ÅAromatic
C3N1sing1.37Å1.40ÅAromatic
N5N6sing1.40Å1.36ÅAromatic
N5C11sing1.40Å1.43Å
C7C6doub1.38Å1.37ÅAromatic
N1C4sing1.37Å1.39ÅAromatic
C11N4doub1.33Å1.34ÅAromatic
C11C10sing1.39Å1.40ÅAromatic
N4C8sing1.32Å1.35ÅAromatic
C6C5sing1.41Å1.48ÅAromatic
C6N2sing1.39Å1.41Å
C4C5doub1.35Å1.35ÅAromatic
C10C9doub1.38Å1.38ÅAromatic
C8N2sing1.39Å1.39Å
C8N3doub1.33Å1.34ÅAromatic
C9N3sing1.32Å1.34ÅAromatic
C7H1sing1.08Å1.08Å
C9H2sing1.08Å1.08Å
C10H3sing1.08Å1.08Å
C12H4sing1.08Å1.08Å
C14H5sing1.08Å1.08Å
C15H6sing1.09Å1.10Å
C16H7sing1.09Å1.10Å
C16H8sing1.09Å1.10Å
C19H9sing1.09Å1.10Å
C21H10sing1.09Å1.10Å
C21H11sing1.09Å1.10Å
C21H12sing1.09Å1.10Å
N9H13sing0.97Å1.00Å
C5H14sing1.08Å1.08Å
C4H15sing1.08Å1.08Å
CH16sing1.09Å1.10Å
CH17sing1.09Å1.10Å
CH18sing1.09Å1.10Å
N2H19sing0.97Å1.00Å
N7H20sing0.97Å1.00Å
N8H21sing1.01Å1.00Å
N8H22sing1.01Å1.00Å
C18H24sing1.09Å1.10Å
C18H25sing1.09Å1.10Å
C17H26sing1.09Å1.10Å
C17H27sing1.09Å1.10Å
Angles
First atomSecond atomThird atomAngle
(experimental model)
Angle
(ideal model)
C21N9C20122.3°120.0°
N9C21H10109.5°109.5°
N9C21H11109.5°109.5°
N9C21H12109.5°109.4°
C21N9H13118.9°120.1°
C16C17O111.4°109.4°
C17C16C15110.2°109.1°
C17C16H7109.3°109.6°
C17C16H8109.3°109.5°
C16C17H26109.0°109.4°
C16C17H27109.0°109.4°
C17OC18111.1°114.1°
OC17H26109.0°109.5°
OC17H27109.0°109.5°
C16C15N7110.8°109.6°
C16C15C19111.0°109.0°
C16C15H6107.5°109.6°
C15C16H7109.3°109.5°
C15C16H8109.3°109.5°
N9C20O1123.6°120.0°
N9C20C2116.0°120.1°
C20N9H13118.9°119.9°
N7C15C19111.7°109.6°
C15N7C13124.1°120.0°
N7C15H6108.3°109.6°
C15N7H20105.7°120.0°
C15C19C18107.5°109.2°
C15C19N8113.7°109.5°
C19C15H6107.3°109.5°
C15C19H9107.5°109.6°
OC18C19112.4°109.4°
OC18H24108.7°109.5°
OC18H25108.7°109.5°
N7C13C14122.1°126.0°
N7C13C12132.5°126.1°
C13N7H20105.7°119.9°
O1C20C2120.2°120.0°
C20C2N120.9°126.5°
C20C2C3128.6°126.5°
C14C13C12105.4°107.9°
C13C14N6111.7°108.4°
C13C14H5124.1°125.8°
C13C12N5106.3°107.5°
C13C12H4126.8°126.2°
C2NC1106.9°109.7°
NC2C3109.7°107.0°
NC1C125.1°125.0°
NC1N1111.0°109.9°
C18C19N8111.7°109.5°
C18C19H9107.8°109.6°
C19C18H24108.7°109.5°
C19C18H25108.7°109.5°
C2C3C7135.6°133.5°
C2C3N1104.9°106.2°
N8C19H9108.4°109.5°
C19N8H21109.5°111.0°
C19N8H22109.5°111.0°
C14N6N5104.1°108.3°
N6C14H5124.1°125.8°
C12N5N6112.2°107.9°
C12N5C11127.7°126.1°
N5C12H4126.8°126.3°
CC1N1123.9°125.1°
C1CH16109.5°109.5°
C1CH17109.5°109.5°
C1CH18109.5°109.4°
C1N1C3107.2°107.1°
C1N1C4131.6°132.6°
C7C3N1119.4°120.3°
C3C7C6120.6°119.1°
C3C7H1119.7°120.5°
C3N1C4121.1°120.2°
N6N5C11119.9°126.1°
N5C11N4115.2°120.5°
N5C11C10121.0°120.4°
C7C6C5118.2°119.2°
C7C6N2127.1°120.4°
C6C7H1119.7°120.4°
N1C4C5120.2°120.9°
N1C4H15119.9°119.6°
N4C11C10123.2°119.1°
C11N4C8115.5°120.6°
C11C10C9115.5°118.5°
C11C10H3122.3°120.8°
N4C8N2119.0°119.2°
N4C8N3126.5°121.6°
C5C6N2114.7°120.4°
C6C5C4120.5°120.3°
C6C5H14119.8°119.8°
C6N2C8130.0°120.0°
C6N2H19115.0°120.0°
C4C5H14119.7°119.9°
C5C4H15119.9°119.5°
C10C9N3123.8°119.3°
C10C9H2118.1°120.3°
C9C10H3122.3°120.8°
N2C8N3114.5°119.2°
C8N2H19115.0°120.0°
C8N3C9115.5°120.9°
N3C9H2118.1°120.4°
H7C16H8109.4°109.5°
H10C21H11109.5°109.5°
H10C21H12109.5°109.5°
H11C21H12109.5°109.4°
H16CH17109.5°109.5°
H16CH18109.5°109.4°
H17CH18109.4°109.4°
H21N8H22109.5°111.0°
H24C18H25109.4°109.5°
H26C17H27109.5°109.5°
Dihedrals
First atomSecond atomThird atomFourth atomTorsion
(experimental model)
Torsion
(ideal model)
C21N9C20H13180.0°179.9°
C21N9C20O118.7°0.0°
C21N9C20C2155.4°180.0°
N9C21H10H11120.0°120.0°
N9C21H10H12120.0°120.0°
N9C21H11H12120.0°120.0°
C16C17OH26120.3°120.0°
C16C17OH27120.3°119.9°
C17C16C15H7120.1°120.0°
C17C16C15H8120.1°119.9°
C17C16C15N7178.8°62.9°
C17C16C15C1954.1°57.0°
C16C17OC1859.4°61.2°
C17C16C15H663.0°176.8°
C17C16H7H8119.7°120.2°
C16C17H26H27119.1°120.0°
OC17C16C1555.9°57.6°
C17OC18C1961.5°61.2°
OC17C16H7176.0°177.5°
OC17C16H864.3°62.3°
C17OC18H24178.1°178.8°
C17OC18H2559.0°58.8°
OC17H26H27119.1°120.1°
C16C15N7C19124.3°119.6°
C16C15N7H6117.7°120.3°
C16C15C19H6117.2°119.9°
C16C15N7C13173.0°85.4°
C16C15C19C1853.9°57.0°
C16C15C19N870.3°176.9°
C15C16H7H8119.7°120.1°
C16C15C19H9169.7°63.0°
C16C15N7H2051.0°94.5°
C15C16C17H26176.2°62.4°
C15C16C17H2764.4°177.6°
N9C20O1C2173.9°180.0°
N9C20C2N1.4°0.0°
N9C20C2C3167.1°180.0°
C20N9C21H10180.0°60.0°
C20N9C21H1160.0°60.1°
C20N9C21H1260.0°180.0°
N7C15C19H6118.6°120.2°
C15N7C13H20122.0°180.0°
C15N7C13C14154.9°0.0°
C15N7C13C1224.3°180.0°
N7C15C19C18178.2°62.9°
N7C15C19N853.9°57.0°
N7C15C16H761.0°57.0°
N7C15C16H858.7°177.2°
N7C15C19H966.0°177.1°
C15C19C18O57.8°57.7°
C19C15N7C1362.6°155.0°
C15C19C18N8125.4°119.9°
C15C19C18H9115.7°120.0°
C15C19N8H9119.5°120.1°
C19C15C16H7174.2°176.9°
C19C15C16H866.1°62.9°
C19C15N7H20175.4°25.0°
C15C19N8H21180.0°180.0°
C15C19N8H2260.0°56.1°
C15C19C18H24178.3°177.6°
C15C19C18H2562.7°62.3°
OC18C19H24120.5°120.0°
OC18C19H25120.5°120.0°
OC18C19N867.6°177.5°
OC18C19H9173.4°62.3°
OC18H24H25118.6°120.0°
C18OC17H26179.7°58.8°
C18OC17H2760.9°178.9°
N7C13C14C12179.4°180.0°
N7C13C14N6178.5°180.0°
N7C13C12N5178.7°180.0°
N7C13C12H41.3°0.0°
N7C13C14H51.4°0.0°
C13N7C15H655.4°34.9°
O1C20C2N175.8°180.0°
O1C20C2C37.2°0.0°
O1C20N9H13161.3°179.9°
C20C2NC3170.5°180.0°
C20C2NC1176.0°179.8°
C20C2C3C78.0°0.0°
C20C2C3N1175.1°180.0°
C2C20N9H1324.6°0.1°
C13C14N6H5180.0°180.0°
C14C13C12N52.0°0.0°
C13C14N6N53.3°0.0°
C14C13C12H4178.1°180.0°
C14C13N7H2083.1°180.0°
C12C13C14N60.9°0.0°
C13C12N5H4180.0°180.0°
C13C12N5N64.2°0.0°
C13C12N5C11178.7°179.9°
C12C13C14H5179.2°180.0°
C12C13N7H2097.7°0.0°
C2NC1C178.0°180.0°
C2NC1N13.2°0.3°
NC2C3C7177.6°180.0°
NC2C3N15.6°0.0°
C1NC2C35.5°0.2°
NC1CN1178.7°179.6°
NC1N1C30.3°0.3°
NC1N1C4177.4°179.7°
NC1CH160.0°89.7°
NC1CH17120.0°30.4°
NC1CH18120.0°150.3°
C18C19N8H9118.6°120.2°
C18C19C15H663.3°176.9°
C18C19N8H2158.1°60.3°
C18C19N8H22178.1°175.7°
C19C18H24H25118.6°120.1°
C2C3N1C13.5°0.1°
C2C3C7N1176.5°180.0°
C2C3C7C6178.3°180.0°
C2C3N1C4179.0°179.9°
C2C3C7H11.7°0.0°
N8C19C15H6172.5°63.2°
C19N8H21H22120.0°124.0°
N8C19C18H2452.8°62.5°
N8C19C18H25171.9°57.5°
C14N6N5C124.6°0.0°
C14N6N5C11179.6°179.9°
C12N5N6C11175.0°179.9°
C12N5C11N45.8°0.0°
C12N5C11C10177.1°180.0°
CC1N1C3178.6°179.9°
CC1N1C41.5°0.1°
C1CH16H17120.0°120.0°
C1CH16H18120.0°120.0°
C1CH17H18120.0°119.9°
C1N1C3C7179.0°179.9°
C1N1C3C4177.5°180.0°
C1N1C4C5176.9°179.7°
C1N1C4H153.1°0.0°
N1C1CH16178.7°89.9°
N1C1CH1758.7°150.0°
N1C1CH1861.3°30.0°
C3C7C6H1180.0°180.0°
C7C3N1C41.5°0.1°
C3C7C6C50.7°0.0°
C3C7C6N2178.4°180.0°
N1C3C7C61.8°0.0°
C3N1C4C50.1°0.3°
N1C3C7H1178.2°180.0°
C3N1C4H15179.9°180.0°
N6N5C11N4168.3°179.9°
N6N5C11C103.0°0.1°
N6N5C12H4175.8°180.0°
N5N6C14H5176.8°180.0°
N5C11N4C10171.1°180.0°
N5C11N4C8168.6°180.0°
N5C11C10C9169.6°179.7°
N5C11C10H310.5°0.0°
C11N5C12H41.3°0.1°
C7C6C5N2178.0°179.9°
C7C6C5C40.7°0.2°
C7C6N2C82.3°122.9°
C7C6C5H14179.3°180.0°
C7C6N2H19177.7°57.0°
N1C4C5C61.0°0.4°
N1C4C5H15180.0°179.7°
N1C4C5H14179.0°179.8°
N4C11C10C91.0°0.3°
C11N4C8N2178.4°180.0°
C11N4C8N30.3°0.2°
N4C11C10H3179.0°180.0°
C10C11N4C82.5°0.0°
C11C10C9H3180.0°179.7°
C11C10C9N33.0°0.3°
C11C10C9H2177.0°179.8°
N4C8N2C65.3°174.5°
N4C8N2N3178.3°179.8°
N4C8N3C93.3°0.2°
N4C8N2H19174.7°5.5°
C6C5C4H14180.0°179.8°
C5C6N2C8175.5°57.0°
C5C6C7H1179.2°179.9°
C6C5C4H15179.0°179.9°
C5C6N2H194.5°123.0°
N2C6C5C4177.3°179.9°
C6N2C8H19180.0°180.0°
C6N2C8N3176.3°5.3°
N2C6C7H11.6°0.0°
N2C6C5H142.7°0.1°
C10C9N3C85.0°0.1°
C10C9N3H2180.0°179.9°
N2C8N3C9174.9°180.0°
C8N3C9H2175.0°180.0°
N3C8N2H193.7°174.7°
N3C9C10H3177.0°180.0°
H2C9C10H33.0°0.1°
H6C15C16H757.1°63.2°
H6C15C16H8176.9°56.9°
H6C15C19H952.6°56.9°
H6C15N7H2066.6°145.2°
H7C16C17H2663.7°57.5°
H7C16C17H2755.7°62.5°
H8C16C17H2656.0°177.7°
H8C16C17H27175.5°57.7°
H9C19N8H2160.5°59.9°
H9C19N8H2259.5°64.1°
H9C19C18H2466.1°57.6°
H9C19C18H2553.0°177.7°
H10C21H11H12120.0°120.0°
H10C21N9H130.0°119.9°
H11C21N9H13120.0°120.0°
H12C21N9H13120.0°0.1°
H14C5C4H151.0°0.1°
H16CH17H18120.0°120.0°

225399

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