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J77

Bonds
First atomSecond atomBond order typeDistance
(experimental model)
Distance
(ideal model)
Properties
C1C2sing1.51Å1.51Å
C1H11sing1.09Å1.11Å
C1H12sing1.09Å1.11Å
C1H13sing1.09Å1.12Å
C2C3sing1.39Å1.39ÅAromatic
C2N3doub1.32Å1.33ÅAromatic
C3C4doub1.39Å1.40ÅAromatic
C3H3sing1.08Å1.10Å
C4C5sing1.39Å1.40ÅAromatic
C4H4sing1.08Å1.10Å
C5N4doub1.32Å1.35ÅAromatic
C5N6sing1.39Å1.34Å
N4N3sing1.28Å1.35ÅAromatic
N6C7sing1.47Å1.48Å
N6C11sing1.47Å1.47Å
C7C8sing1.53Å1.54Å
C7H71sing1.09Å1.12Å
C7H72sing1.09Å1.11Å
C8C9sing1.53Å1.50Å
C8H81sing1.09Å1.12Å
C8H82sing1.09Å1.12Å
C9C10sing1.53Å1.49Å
C9C12sing1.53Å1.52Å
C9H9sing1.09Å1.11Å
C10C11sing1.53Å1.52Å
C10H101sing1.09Å1.12Å
C10H102sing1.09Å1.11Å
C11H111sing1.09Å1.11Å
C11H112sing1.09Å1.12Å
C12C13sing1.53Å1.52Å
C12H121sing1.09Å1.11Å
C12H122sing1.09Å1.11Å
C13O14sing1.43Å1.42Å
C13H131sing1.09Å1.12Å
C13H132sing1.09Å1.12Å
O14C15sing1.36Å1.36Å
C15C16doub1.39Å1.38ÅAromatic
C15C20sing1.39Å1.39ÅAromatic
C16C17sing1.38Å1.40ÅAromatic
C16H16sing1.08Å1.10Å
C17C18doub1.40Å1.39ÅAromatic
C17H17sing1.08Å1.10Å
C18C19sing1.40Å1.40ÅAromatic
C18C21sing1.47Å1.38Å
C19C20doub1.38Å1.39ÅAromatic
C19H19sing1.08Å1.10Å
C20H20sing1.08Å1.10Å
C21O22doub1.22Å1.24Å
C21O23sing1.35Å1.44Å
O23C24sing1.45Å1.40Å
C24C25sing1.53Å1.57Å
C24H241sing1.09Å1.11Å
C24H242sing1.09Å1.12Å
C25H251sing1.09Å1.11Å
C25H252sing1.09Å1.12Å
C25H253sing1.09Å1.11Å
Angles
First atomSecond atomThird atomAngle
(experimental model)
Angle
(ideal model)
C2C1H11122.0°109.5°
C2C1H12107.8°109.4°
C2C1H13107.7°109.5°
C1C2C3121.9°120.0°
C1C2N3117.1°120.0°
H11C1H12107.8°109.5°
H11C1H13107.7°109.4°
H12C1H13102.1°109.5°
C3C2N3120.9°120.0°
C2C3C4118.0°118.0°
C2C3H3120.3°121.0°
C2N3N4120.4°122.3°
C4C3H3121.7°121.0°
C3C4C5120.2°117.9°
C3C4H4120.2°121.0°
C5C4H4119.7°121.1°
C4C5N4117.4°119.7°
C4C5N6121.8°120.1°
N4C5N6120.8°120.2°
C5N4N3123.2°122.1°
C5N6C7120.8°106.7°
C5N6C11116.0°106.7°
C7N6C11123.1°107.3°
N6C7C8115.0°109.8°
N6C7H71110.2°109.4°
N6C7H72110.2°109.4°
N6C11C10116.1°109.8°
N6C11H111109.8°109.4°
N6C11H112109.8°109.4°
C8C7H71110.2°109.4°
C8C7H72110.2°109.4°
C7C8C9114.1°109.2°
C7C8H81110.5°109.5°
C7C8H82110.5°109.5°
H71C7H72100.0°109.4°
C9C8H81110.6°109.5°
C9C8H82110.5°109.5°
C8C9C10110.6°108.9°
C8C9C12115.2°109.5°
C8C9H9107.0°109.5°
H81C8H8299.7°109.6°
C10C9C12115.8°109.6°
C10C9H9106.3°109.6°
C9C10C11116.1°109.2°
C9C10H101109.8°109.5°
C9C10H102109.8°109.4°
C12C9H9100.6°109.6°
C9C12C13121.6°109.4°
C9C12H121107.9°109.5°
C9C12H122107.9°109.5°
C11C10H101109.8°109.5°
C11C10H102109.8°109.6°
C10C11H111109.8°109.4°
C10C11H112109.8°109.4°
H101C10H102100.4°109.6°
H111C11H112100.4°109.3°
C13C12H121107.9°109.4°
C13C12H122107.9°109.5°
C12C13O14110.8°109.4°
C12C13H131111.8°109.5°
C12C13H132111.7°109.4°
H121C12H122102.0°109.5°
O14C13H131111.7°109.5°
O14C13H132111.7°109.4°
C13O14C15113.8°106.8°
H131C13H13298.6°109.5°
O14C15C16117.9°119.9°
O14C15C20119.4°119.9°
C16C15C20120.6°120.2°
C15C16C17120.0°120.1°
C15C16H16119.4°119.9°
C15C20C19119.1°120.0°
C15C20H20120.3°119.9°
C17C16H16120.6°119.9°
C16C17C18120.4°119.9°
C16C17H17120.2°120.0°
C18C17H17119.4°120.1°
C17C18C19118.4°119.8°
C17C18C21120.7°120.0°
C19C18C21119.3°120.1°
C18C19C20121.3°120.0°
C18C19H19119.8°120.0°
C18C21O22119.2°120.0°
C18C21O23118.7°120.0°
C20C19H19118.8°120.0°
C19C20H20120.6°120.0°
O22C21O23122.1°120.0°
C21O23C24119.0°120.1°
O23C24C25125.6°109.5°
O23C24H241106.5°109.4°
O23C24H242106.5°109.5°
C25C24H241106.5°109.5°
C25C24H242106.5°109.5°
C24C25H251125.6°109.4°
C24C25H252106.5°109.5°
C24C25H253106.5°109.5°
H241C24H242103.1°109.5°
H251C25H252106.5°109.5°
H251C25H253106.6°109.5°
H252C25H253103.0°109.4°
Dihedrals
First atomSecond atomThird atomFourth atomTorsion
(experimental model)
Torsion
(ideal model)
C2C1H11H12125.3°120.0°
C2C1H11H13125.2°120.0°
C2C1H12H13113.3°120.0°
C1C2C3N3178.3°179.9°
C1C2C3C4178.0°180.0°
C1C2C3H32.0°0.1°
C1C2N3N4178.4°179.8°
H11C1H12H13113.3°120.0°
H11C1C2C3179.9°30.1°
H11C1C2N31.7°150.0°
H12C1C2C354.7°89.9°
H12C1C2N3123.6°90.0°
H13C1C2C354.7°150.0°
H13C1C2N3126.9°30.1°
C2C3C4H3180.0°179.9°
C2C3C4C50.5°0.1°
C2C3C4H4179.5°180.0°
C3C2N3N40.0°0.1°
N3C2C3C40.3°0.1°
N3C2C3H3179.7°180.0°
C2N3N4C50.1°0.4°
C3C4C5H4180.0°179.9°
C3C4C5N40.4°0.2°
C3C4C5N6178.7°180.0°
H3C3C4C5179.5°180.0°
H3C3C4H40.5°0.1°
C4C5N4N6178.3°179.8°
C4C5N4N30.1°0.4°
C4C5N6C76.3°180.0°
C4C5N6C11175.0°65.6°
H4C4C5N4179.6°179.8°
H4C4C5N61.3°0.0°
N4C5N6C7171.9°0.2°
N4C5N6C116.8°114.2°
N6C5N4N3178.4°179.8°
C5N6C7C11178.6°114.1°
C5N6C7C8171.2°179.7°
C5N6C7H7146.0°59.6°
C5N6C7H7263.5°60.2°
C5N6C11C10175.6°179.7°
C5N6C11H11159.1°59.5°
C5N6C11H11250.3°60.2°
N6C7C8H71125.3°120.1°
N6C7C8H72125.3°120.1°
N6C7H71H72116.0°119.9°
N6C7C8C935.5°61.4°
N6C7C8H8189.8°178.7°
N6C7C8H82160.7°58.5°
C7N6C11C105.7°65.7°
C7N6C11H111119.6°54.5°
C7N6C11H112131.0°174.2°
C11N6C7C810.2°65.6°
C11N6C7H71135.4°54.4°
C11N6C7H72115.1°174.3°
N6C11C10C926.9°61.4°
N6C11C10H111125.3°120.1°
N6C11C10H112125.3°120.1°
N6C11C10H10198.4°58.5°
N6C11C10H102152.1°178.7°
N6C11H111H112115.6°119.8°
C8C7H71H72116.0°119.8°
C7C8C9H81125.2°119.9°
C7C8C9H82125.3°119.9°
C7C8H81H82116.4°120.1°
C7C8C9C1056.0°55.6°
C7C8C9C12170.3°175.4°
C7C8C9H959.4°64.3°
H71C7C8C9160.7°58.7°
H71C7C8H8135.4°61.2°
H71C7C8H8274.0°178.6°
H72C7C8C989.8°178.5°
H72C7C8H81144.9°58.6°
H72C7C8H8235.4°61.5°
C9C8H81H82116.4°120.2°
C8C9C10C12133.4°119.8°
C8C9C10H9115.9°119.9°
C8C9C12H9114.7°120.2°
C8C9C10C1151.8°55.6°
C8C9C10H10173.5°64.3°
C8C9C10H102177.1°175.5°
C8C9C12C1364.6°180.0°
C8C9C12H12160.7°60.1°
C8C9C12H122170.2°60.0°
H81C8C9C1069.2°175.5°
H81C8C9C1264.4°64.7°
H81C8C9H9175.3°55.5°
H82C8C9C10178.7°64.3°
H82C8C9C1245.1°55.5°
H82C8C9H965.9°175.8°
C10C9C12H9114.1°120.4°
C9C10C11H101125.3°119.9°
C9C10C11H102125.3°119.9°
C9C10H101H102115.6°120.0°
C9C10C11H11198.4°58.7°
C9C10C11H112152.1°178.5°
C10C9C12C1366.7°60.6°
C10C9C12H121168.1°179.5°
C10C9C12H12258.6°59.4°
C12C9C10C11174.8°175.4°
C12C9C10H10159.9°55.5°
C12C9C10H10249.6°64.7°
C9C12C13H121125.2°120.0°
C9C12C13H122125.3°120.0°
C9C12H121H122113.5°120.1°
C9C12C13O1485.3°179.9°
C9C12C13H13139.9°60.0°
C9C12C13H132149.4°60.0°
H9C9C10C1164.1°64.3°
H9C9C10H101170.7°175.8°
H9C9C10H10261.2°55.7°
H9C9C12C13179.2°59.8°
H9C9C12H12154.0°60.1°
H9C9C12H12255.5°179.8°
C11C10H101H102115.6°120.2°
C10C11H111H112115.6°119.8°
H101C10C11H111136.3°178.6°
H101C10C11H11226.9°61.6°
H102C10C11H11126.9°61.1°
H102C10C11H11282.6°58.6°
C13C12H121H122113.5°120.0°
C12C13O14H131125.3°120.1°
C12C13O14H132125.3°119.9°
C12C13H131H132117.6°120.0°
C12C13O14C15114.8°180.0°
H121C12C13O14149.4°59.9°
H121C12C13H13185.3°180.0°
H121C12C13H13224.1°60.0°
H122C12C13O1439.9°60.1°
H122C12C13H131165.2°60.0°
H122C12C13H13285.4°180.0°
O14C13H131H132117.6°120.0°
C13O14C15C16110.0°180.0°
C13O14C15C2053.6°0.1°
H131C13O14C15119.9°60.0°
H132C13O14C1510.5°60.0°
O14C15C16C20163.4°179.9°
O14C15C16C17162.8°179.9°
O14C15C16H1617.3°0.0°
O14C15C20C19162.1°179.7°
O14C15C20H2017.9°0.1°
C15C16C17H16180.0°180.0°
C15C16C17C180.4°0.1°
C15C16C17H17179.5°180.0°
C16C15C20C191.0°0.2°
C16C15C20H20178.9°180.0°
C20C15C16C170.6°0.1°
C20C15C16H16179.4°179.9°
C15C20C19C180.4°0.5°
C15C20C19H20180.0°179.9°
C15C20C19H19179.6°179.9°
C16C17C18H17179.9°179.9°
C16C17C18C191.1°0.4°
C16C17C18C21165.0°180.0°
H16C16C17C18179.6°180.0°
H16C16C17H170.5°0.1°
C17C18C19C21166.3°179.7°
C17C18C19C200.7°0.6°
C17C18C19H19179.3°180.0°
C17C18C21O22179.3°0.0°
C17C18C21O231.8°179.9°
H17C17C18C19178.9°179.7°
H17C17C18C2115.1°0.0°
C18C19C20H19180.0°179.4°
C18C19C20H20179.6°179.6°
C19C18C21O2214.8°179.7°
C19C18C21O23167.7°0.3°
C21C18C19C20165.6°179.7°
C21C18C19H1914.4°0.3°
C18C21O22O23177.4°180.0°
C18C21O23C24179.4°180.0°
H19C19C20H200.4°0.2°
O22C21O23C242.0°0.0°
C21O23C24C2559.7°180.0°
C21O23C24H241175.0°60.0°
C21O23C24H24265.5°60.0°
O23C24C25H241125.2°120.0°
O23C24C25H242125.2°120.0°
O23C24H241H242111.9°120.0°
O23C24C25H251179.9°180.0°
O23C24C25H25254.7°60.0°
O23C24C25H25354.7°60.0°
C25C24H241H242111.9°120.0°
C24C25H251H252125.2°120.0°
C24C25H251H253125.3°120.0°
C24C25H252H253111.9°120.0°
H241C24C25H25154.8°60.0°
H241C24C25H252180.0°60.0°
H241C24C25H25370.5°180.0°
H242C24C25H25154.7°60.0°
H242C24C25H25270.5°180.0°
H242C24C25H253179.9°60.0°
H251C25H252H253112.0°120.0°

217705

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