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AJ9

Bonds
First atomSecond atomBond order typeDistance
(experimental model)
Distance
(ideal model)
Properties
O02C01sing1.36Å1.38Å
C21C01doub1.39Å1.39ÅAromatic
C21C20sing1.39Å1.41ÅAromatic
C01C17sing1.39Å1.44ÅAromatic
O26C20sing1.35Å1.35Å
O26C25sing1.34Å1.38Å
C20C19doub1.41Å1.41ÅAromatic
O27C25doub1.22Å1.22Å
C17C18doub1.36Å1.40ÅAromatic
C25C23sing1.41Å1.49Å
C19C18sing1.40Å1.40ÅAromatic
C19C22sing1.46Å1.46Å
C23C22doub1.36Å1.37Å
C23C24sing1.51Å1.49Å
C22C28sing1.51Å1.48Å
C17H1sing1.08Å1.08Å
C21H2sing1.08Å1.08Å
C24H3sing1.09Å1.10Å
C24H4sing1.09Å1.10Å
C24H5sing1.09Å1.10Å
C28H6sing1.09Å1.10Å
C28H7sing1.09Å1.10Å
C28H8sing1.09Å1.10Å
C18H9sing1.08Å1.08Å
O02C1sing1.43Å44.82Å
C1C2sing1.53Å0.00Å
C2C3sing1.53Å0.00Å
C3C4sing1.53Å0.00Å
C4N1sing1.47Å0.00Å
N1C6sing1.47Å0.00Å
C6C7sing1.53Å0.00Å
C7C2sing1.53Å0.00Å
N1C8sing1.47Å0.00Å
C8C9sing1.51Å0.00Å
C9C10sing1.38Å0.00ÅAromatic
C10C11doub1.38Å0.00ÅAromatic
C11C12sing1.38Å0.00ÅAromatic
C12C13doub1.38Å0.00ÅAromatic
C13C14sing1.38Å0.00ÅAromatic
C14C9doub1.38Å0.00ÅAromatic
C1H10sing1.09Å0.00Å
C1H11sing1.09Å0.00Å
C2H12sing1.09Å0.00Å
C3H13sing1.09Å0.00Å
C3H14sing1.09Å0.00Å
C4H15sing1.09Å0.00Å
C4H16sing1.09Å0.00Å
C6H17sing1.09Å0.00Å
C6H18sing1.09Å0.00Å
C7H19sing1.09Å0.00Å
C7H20sing1.09Å0.00Å
C8H21sing1.09Å0.00Å
C8H22sing1.09Å0.00Å
C10H23sing1.08Å0.00Å
C11H24sing1.08Å0.00Å
C12H25sing1.08Å0.00Å
C13H26sing1.08Å0.00Å
C14H27sing1.08Å0.00Å
Angles
First atomSecond atomThird atomAngle
(experimental model)
Angle
(ideal model)
O02C01C21124.3°119.7°
O02C01C17119.3°119.7°
C01O02C152.6°117.0°
C01C21C20120.7°119.8°
C21C01C17116.5°120.6°
C01C21H2119.6°120.1°
C21C20O26114.3°120.7°
C21C20C19124.0°119.4°
C20C21H2119.6°120.1°
C01C17C18121.4°120.4°
C01C17H1119.3°119.8°
C20O26C25120.5°121.4°
O26C20C19121.7°119.9°
O26C25O27111.4°119.1°
O26C25C23120.7°121.7°
C20C19C18114.3°120.1°
C20C19C22118.6°118.9°
O27C25C23128.0°119.2°
C17C18C19123.2°119.8°
C18C17H1119.3°119.8°
C17C18H9118.4°120.1°
C25C23C22117.8°119.8°
C25C23C24116.1°120.1°
C18C19C22127.1°121.0°
C19C18H9118.4°120.1°
C19C22C23120.2°118.2°
C19C22C28120.9°120.9°
C22C23C24125.3°120.1°
C23C22C28117.8°120.9°
C23C24H3109.5°109.4°
C23C24H4109.4°109.4°
C23C24H5109.5°109.5°
C22C28H6109.5°109.5°
C22C28H7109.5°109.5°
C22C28H8109.5°109.4°
H3C24H4109.5°109.5°
H3C24H5109.5°109.5°
H4C24H5109.5°109.5°
H6C28H7109.5°109.5°
H6C28H8109.4°109.5°
H7C28H8109.4°109.4°
O02C1C290.0°109.5°
O02C1H1090.0°109.5°
O02C1H1190.0°109.4°
C1C2C390.0°109.5°
C1C2C790.0°109.5°
C2C1H1090.0°109.5°
C2C1H1190.0°109.5°
C1C2H1290.0°109.5°
C2C3C490.0°109.3°
C3C2C790.0°109.1°
C3C2H1290.0°109.6°
C2C3H1390.0°109.5°
C2C3H1490.0°109.5°
C3C4N190.0°109.5°
C4C3H1390.0°109.5°
C4C3H1490.0°109.5°
C3C4H1590.0°109.4°
C3C4H1690.0°109.5°
C4N1C690.0°111.2°
C4N1C890.0°111.0°
N1C4H1590.0°109.4°
N1C4H1690.0°109.5°
N1C6C790.0°109.5°
C6N1C890.0°111.0°
N1C6H1790.0°109.5°
N1C6H1890.0°109.4°
C6C7C290.0°109.2°
C7C6H1790.0°109.5°
C7C6H1890.0°109.5°
C6C7H1990.0°109.5°
C6C7H2090.0°109.5°
C7C2H1290.0°109.6°
C2C7H1990.0°109.5°
C2C7H2090.0°109.5°
N1C8C990.0°109.5°
N1C8H2190.0°109.5°
N1C8H2290.0°109.5°
C8C9C1090.0°120.0°
C8C9C1490.0°120.0°
C9C8H2190.0°109.5°
C9C8H2290.0°109.5°
C9C10C1190.0°120.0°
C10C9C1490.0°120.0°
C9C10H2390.0°120.0°
C10C11C1290.0°120.0°
C11C10H2390.0°120.0°
C10C11H2490.0°120.0°
C11C12C1390.0°120.0°
C12C11H2490.0°120.0°
C11C12H2590.0°120.0°
C12C13C1490.0°120.0°
C13C12H2590.0°120.0°
C12C13H2690.0°120.0°
C13C14C990.0°120.0°
C14C13H2690.0°120.0°
C13C14H2790.0°120.0°
C9C14H2790.0°120.0°
H10C1H1190.0°109.5°
H13C3H1490.0°109.6°
H15C4H1690.0°109.5°
H17C6H1890.0°109.5°
H19C7H2090.0°109.6°
H21C8H2290.0°109.4°
Dihedrals
First atomSecond atomThird atomFourth atomTorsion
(experimental model)
Torsion
(ideal model)
O02C01C21C17179.9°180.0°
O02C01C21C20180.0°179.5°
O02C01C17C18180.0°180.0°
O02C01C17H10.0°0.2°
O02C01C21H20.0°0.0°
C01O02C1C290.0°180.0°
C01O02C1H1090.0°59.9°
C01O02C1H1190.0°60.0°
C01C21C20H2180.0°179.4°
C01C21C20O26180.0°179.8°
C01C21C20C190.1°0.8°
C21C01C17C180.1°0.1°
C21C01C17H1179.9°179.8°
C21C01O02C10.5°180.0°
C20C21C01C170.1°0.5°
C21C20O26C19179.9°179.4°
C21C20O26C25173.8°179.5°
C21C20C19C180.0°0.6°
C21C20C19C22180.0°180.0°
C01C17C18H1180.0°179.8°
C01C17C18C190.0°0.2°
C17C01C21H2179.9°180.0°
C01C17C18H9180.0°179.7°
C17C01O02C1179.6°0.0°
C20O26C25O27173.5°179.5°
C20O26C25C236.4°1.1°
O26C20C19C18179.9°180.0°
O26C20C19C220.1°0.6°
O26C20C21H20.0°0.4°
C25O26C20C196.2°1.1°
O26C25O27C23180.0°179.5°
O26C25C23C220.4°0.5°
O26C25C23C24170.3°179.5°
C20C19C18C170.0°0.1°
C20C19C18C22180.0°179.4°
C20C19C22C236.1°0.0°
C20C19C22C28162.0°180.0°
C19C20C21H2179.9°179.8°
C20C19C18H9180.0°180.0°
O27C25C23C22179.6°180.0°
O27C25C23C249.7°0.0°
C17C18C19H9180.0°179.9°
C17C18C19C22180.0°179.5°
C25C23C22C195.7°0.0°
C25C23C22C24169.8°180.0°
C25C23C22C28162.8°180.0°
C25C23C24H3180.0°90.0°
C25C23C24H460.0°30.0°
C25C23C24H560.0°150.0°
C18C19C22C23173.9°179.5°
C18C19C22C2818.0°0.6°
C19C18C17H1180.0°180.0°
C19C22C23C28168.5°180.0°
C19C22C23C24175.5°180.0°
C19C22C28H6180.0°180.0°
C19C22C28H760.0°59.9°
C19C22C28H860.0°60.0°
C22C19C18H90.0°0.6°
C22C23C24H310.1°90.0°
C22C23C24H4109.9°150.0°
C22C23C24H5130.1°30.0°
C23C22C28H611.6°0.0°
C23C22C28H7131.6°120.1°
C23C22C28H8108.4°120.0°
C24C23C22C287.0°0.0°
C23C24H3H4120.0°119.9°
C23C24H3H5120.0°120.0°
C23C24H4H5120.0°120.0°
C22C28H6H7120.0°120.0°
C22C28H6H8120.0°120.0°
C22C28H7H8120.0°119.9°
H1C17C18H90.0°0.1°
H3C24H4H5120.0°120.1°
H6C28H7H8119.9°120.0°
O02C1C2H1090.0°120.0°
O02C1C2H1190.0°120.0°
O02C1C2C390.0°175.0°
O02C1C2C790.0°65.3°
O02C1H10H1190.0°119.9°
O02C1C2H1290.0°54.9°
C1C2C3C790.0°119.8°
C1C2C3H1290.0°120.2°
C1C2C3C490.0°177.5°
C1C2C7C690.0°177.6°
C1C2C7H1290.0°120.1°
C2C1H10H1190.0°120.0°
C1C2C3H1390.0°62.6°
C1C2C3H1490.0°57.6°
C1C2C7H1990.0°57.6°
C1C2C7H2090.0°62.5°
C2C3C4H1390.0°119.9°
C2C3C4H1490.0°120.0°
C2C3C4N190.0°59.1°
C3C2C7C690.0°57.7°
C3C2C7H1290.0°120.0°
C3C2C1H1090.0°55.0°
C3C2C1H1190.0°65.0°
C2C3H13H1490.0°120.1°
C2C3C4H1590.0°60.8°
C2C3C4H1690.0°179.2°
C3C2C7H1990.0°62.3°
C3C2C7H2090.0°177.6°
C3C4N1H1590.0°119.9°
C3C4N1H1690.0°120.1°
C3C4N1C690.0°61.7°
C4C3C2C790.0°57.7°
C3C4N1C890.0°174.2°
C4C3C2H1290.0°62.3°
C4C3H13H1490.0°120.1°
C3C4H15H1690.0°120.0°
C4N1C6C890.0°124.1°
C4N1C6C790.0°61.8°
C4N1C8C990.0°169.9°
N1C4C3H1390.0°179.1°
N1C4C3H1490.0°60.8°
N1C4H15H1690.0°120.0°
C4N1C6H1790.0°58.3°
C4N1C6H1890.0°178.3°
C4N1C8H2190.0°70.1°
C4N1C8H2290.0°49.9°
N1C6C7H1790.0°120.1°
N1C6C7H1890.0°120.0°
N1C6C7C290.0°59.2°
C6N1C8C990.0°65.8°
C6N1C4H1590.0°58.2°
C6N1C4H1690.0°178.2°
N1C6H17H1890.0°119.9°
N1C6C7H1990.0°60.7°
N1C6C7H2090.0°179.1°
C6N1C8H2190.0°54.2°
C6N1C8H2290.0°174.2°
C6C7C2H1990.0°120.0°
C6C7C2H2090.0°119.9°
C7C6N1C890.0°174.1°
C6C7C2H1290.0°62.3°
C7C6H17H1890.0°120.0°
C6C7H19H2090.0°120.1°
C7C2C1H1090.0°174.7°
C7C2C1H1190.0°54.7°
C7C2C3H1390.0°177.6°
C7C2C3H1490.0°62.2°
C2C7C6H1790.0°60.8°
C2C7C6H1890.0°179.2°
C2C7H19H2090.0°120.1°
N1C8C9H2190.0°120.0°
N1C8C9H2290.0°120.0°
N1C8C9C1090.0°90.0°
N1C8C9C1490.0°90.3°
C8N1C4H1590.0°65.9°
C8N1C4H1690.0°54.1°
C8N1C6H1790.0°65.8°
C8N1C6H1890.0°54.1°
N1C8H21H2290.0°120.0°
C8C9C10C1490.0°179.7°
C8C9C10C1190.0°180.0°
C8C9C14C1390.0°179.8°
C9C8H21H2290.0°120.0°
C8C9C10H2390.0°0.0°
C8C9C14H2790.0°0.3°
C9C10C11H2390.0°180.0°
C9C10C11C1290.0°0.0°
C10C9C14C1390.0°0.5°
C10C9C8H2190.0°30.0°
C10C9C8H2290.0°150.0°
C9C10C11H2490.0°180.0°
C10C9C14H2790.0°180.0°
C10C11C12H2490.0°180.0°
C10C11C12C1390.0°0.0°
C11C10C9C1490.0°0.3°
C10C11C12H2590.0°179.9°
C11C12C13H2590.0°180.0°
C11C12C13C1490.0°0.2°
C12C11C10H2390.0°180.0°
C11C12C13H2690.0°180.0°
C12C13C14H2690.0°179.8°
C12C13C14C990.0°0.4°
C13C12C11H2490.0°180.0°
C12C13C14H2790.0°179.9°
C13C14C9H2790.0°179.5°
C14C13C12H2590.0°179.8°
C14C9C8H2190.0°149.7°
C14C9C8H2290.0°29.7°
C14C9C10H2390.0°179.7°
C9C14C13H2690.0°179.7°
H10C1C2H1290.0°65.2°
H11C1C2H1290.0°174.8°
H12C2C3H1390.0°57.6°
H12C2C3H1490.0°177.8°
H12C2C7H1990.0°177.7°
H12C2C7H2090.0°57.6°
H13C3C4H1590.0°59.2°
H13C3C4H1690.0°60.9°
H14C3C4H1590.0°179.3°
H14C3C4H1690.0°59.2°
H17C6C7H1990.0°179.2°
H17C6C7H2090.0°59.1°
H18C6C7H1990.0°59.2°
H18C6C7H2090.0°60.9°
H23C10C11H2490.0°0.1°
H24C11C12H2590.0°0.0°
H25C12C13H2690.0°0.0°
H26C13C14H2790.0°0.2°

222415

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