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ECS

Bonds
First atomSecond atomBond order typeDistance
(experimental model)
Distance
(ideal model)
Properties
C1C10sing1.41Å1.47ÅAromatic
C1C2doub1.40Å1.43ÅAromatic
C1H1sing1.09Å1.10Å
C10C5doub1.41Å1.49ÅAromatic
C10C9sing1.53Å1.57Å
C11C12sing1.54Å1.56Å
C11C9sing1.55Å1.58Å
C11H111sing1.10Å1.11Å
C11H112sing1.10Å1.11Å
C12C13sing1.53Å1.55Å
C12H121sing1.10Å1.12Å
C12H122sing1.10Å1.11Å
C13C14sing1.54Å1.61Å
C13C17sing1.54Å1.56Å
C13C18sing1.55Å1.60Å
C14C15sing1.53Å1.53Å
C14C8sing1.53Å1.60Å
C14H14sing1.10Å1.12Å
C15C16sing1.54Å1.57Å
C15H151sing1.10Å1.12Å
C15H152sing1.10Å1.11Å
C16C17sing1.54Å1.57Å
C16H161sing1.10Å1.12Å
C16H162sing1.10Å1.11Å
C17O17sing1.41Å1.46Å
C17H17sing1.10Å1.12Å
C18H181sing1.09Å1.11Å
C18H182sing1.09Å1.11Å
C18H183sing1.09Å1.12Å
C2C3sing1.39Å1.44ÅAromatic
C2O2sing1.36Å1.37Å
C3C4doub1.39Å1.44ÅAromatic
C3O3sing1.36Å1.37Å
C4C5sing1.41Å1.45ÅAromatic
C4H4sing1.09Å1.10Å
C5C6sing1.51Å1.55Å
C6C7sing1.53Å1.57Å
C6H6C1sing1.10Å1.11Å
C6H6C2sing1.10Å1.12Å
C7H7C2sing1.10Å1.12Å
C7C8sing1.53Å1.55Å
C7H7C1sing1.10Å1.12Å
C8C9sing1.56Å1.61Å
C8H8sing1.10Å1.12Å
C9H9sing1.10Å1.12Å
O17HAsing0.97Å0.95Å
O3H3sing0.97Å0.95Å
O2H2sing0.97Å0.95Å
Angles
First atomSecond atomThird atomAngle
(experimental model)
Angle
(ideal model)
C10C1C2121.4°121.3°
C10C1H1119.3°120.8°
C1C10C5118.1°118.2°
C1C10C9122.2°121.2°
C2C1H1119.3°117.9°
C1C2C3119.9°120.1°
C1C2O2119.4°119.4°
C5C10C9119.7°120.5°
C10C5C4119.1°119.9°
C10C5C6121.3°122.4°
C10C9C11112.5°115.0°
C10C9C8111.0°111.2°
C10C9H9108.4°104.9°
C12C11C9114.4°113.6°
C12C11H111110.4°109.9°
C12C11H112110.4°106.9°
C11C12C13111.3°111.8°
C11C12H121111.6°108.3°
C11C12H122111.5°109.6°
C9C11H111110.4°109.8°
C9C11H112110.4°110.2°
C11C9C8108.0°111.2°
C11C9H9108.4°106.3°
H111C11H11299.9°106.1°
C13C12H121111.5°109.9°
C13C12H122111.6°110.7°
C12C13C14108.1°108.1°
C12C13C17115.6°114.9°
C12C13C18109.6°109.1°
H121C12H12298.8°106.3°
C14C13C17100.0°99.3°
C14C13C18115.1°114.6°
C13C14C15100.6°103.5°
C13C14C8112.2°112.2°
C13C14H14107.1°108.5°
C17C13C18108.4°110.6°
C13C17C16106.0°104.0°
C13C17O17115.9°114.3°
C13C17H17108.5°110.2°
C13C18H181109.6°110.6°
C13C18H182112.2°110.5°
C13C18H183112.2°110.6°
C15C14C8121.9°119.3°
C15C14H14107.1°106.0°
C14C15C16101.7°104.0°
C14C15H151115.2°112.0°
C14C15H152115.2°111.6°
C8C14H14107.1°106.9°
C14C8C7112.5°112.6°
C14C8C9108.6°108.6°
C14C8H8108.9°109.6°
C16C15H151115.2°111.2°
C16C15H152115.2°110.5°
C15C16C17105.4°106.2°
C15C16H161113.7°110.7°
C15C16H162113.7°110.8°
H151C15H15295.3°107.6°
C17C16H161113.7°112.4°
C17C16H162113.7°110.0°
C16C17O17109.2°112.4°
C16C17H17108.5°108.8°
H161C16H16296.7°106.7°
O17C17H17108.5°107.1°
C17O17HA115.9°107.2°
H181C18H182112.1°108.4°
H181C18H183112.2°108.3°
H182C18H18398.2°108.4°
C3C2O2120.6°120.5°
C2C3C4120.8°119.6°
C2C3O3119.3°120.7°
C2O2H2119.4°110.2°
C4C3O3120.0°119.6°
C3C4C5120.7°120.8°
C3C4H4119.7°119.3°
C3O3H3119.3°110.3°
C5C4H4119.7°119.8°
C4C5C6119.6°117.7°
C5C6C7116.0°114.0°
C5C6H6C1109.9°107.8°
C5C6H6C2109.8°109.8°
C7C6H6C1109.8°109.0°
C7C6H6C2109.8°108.6°
C6C7H7C2110.6°109.9°
C6C7C8113.9°109.8°
C6C7H7C1110.6°108.8°
H6C1C6H6C2100.4°107.4°
H7C2C7C8110.6°110.1°
H7C2C7H7C199.7°106.9°
C8C7H7C1110.6°111.3°
C7C8C9109.1°108.9°
C7C8H8108.9°107.4°
C9C8H8108.9°109.6°
C8C9H9108.4°107.6°
Dihedrals
First atomSecond atomThird atomFourth atomTorsion
(experimental model)
Torsion
(ideal model)
C10C1C2H1180.0°179.6°
C1C10C5C9179.6°175.8°
C1C10C9C1130.4°33.0°
C10C1C2C30.5°0.7°
C10C1C2O2179.7°179.6°
C1C10C5C40.3°2.6°
C1C10C5C6179.9°179.9°
C1C10C9C8151.5°160.7°
C1C10C9H989.5°83.3°
C2C1C10C50.5°2.2°
C2C1C10C9179.9°178.0°
C1C2C3O2179.8°179.7°
C1C2C3C40.4°0.4°
C1C2C3O3179.9°179.8°
C1C2O2H2180.0°23.3°
H1C1C10C5179.6°177.4°
H1C1C10C90.1°1.6°
H1C1C2C3179.5°178.9°
H1C1C2O20.3°0.8°
C5C10C9C11150.0°151.3°
C10C5C4C30.3°1.5°
C10C5C4C6179.6°177.7°
C10C5C4H4179.7°178.7°
C10C5C6C70.4°14.7°
C10C5C6H6C1125.6°106.5°
C10C5C6H6C2124.9°136.8°
C5C10C9C828.9°23.6°
C5C10C9H990.1°92.4°
C10C9C11C12179.8°178.0°
C10C9C11C8122.8°127.6°
C10C9C11H9119.9°115.6°
C10C9C11H11154.6°54.4°
C10C9C11H11254.9°62.2°
C10C9C8C14179.9°176.6°
C9C10C5C4180.0°178.4°
C9C10C5C60.4°4.0°
C10C9C8C757.2°53.6°
C10C9C8H9119.0°114.3°
C10C9C8H861.5°63.7°
C12C11C9H111125.2°123.6°
C12C11C9H112125.3°119.9°
C12C11H111H112116.3°115.2°
C11C12C13H121125.3°120.3°
C11C12C13H122125.2°122.6°
C11C12H121H122117.4°117.7°
C11C12C13C1455.7°55.7°
C11C12C13C17166.7°165.6°
C11C12C13C1870.5°69.6°
C12C11C9C857.0°50.3°
C12C11C9H960.3°66.5°
C9C11H111H112116.2°119.1°
C9C11C12C1358.1°51.8°
C9C11C12H121176.7°69.4°
C9C11C12H12267.2°175.0°
C11C9C8C1456.1°53.7°
C11C9C8C7179.1°176.7°
C11C9C8H9117.3°116.0°
C11C9C8H862.3°66.0°
H111C11C12C1367.2°71.6°
H111C11C12H12158.1°167.1°
H111C11C12H122167.5°51.6°
H111C11C9C868.3°73.2°
H111C11C9H9174.4°170.0°
H112C11C12C13176.7°173.6°
H112C11C12H12151.4°52.4°
H112C11C12H12258.0°63.2°
H112C11C9C8177.8°170.2°
H112C11C9H964.9°53.4°
C13C12H121H122117.5°119.9°
C12C13C14C17121.3°120.2°
C12C13C14C18122.9°122.0°
C12C13C17C18123.5°124.1°
C12C13C14C15170.1°167.7°
C12C13C14C858.9°62.4°
C12C13C14H1458.3°55.4°
C12C13C17C16145.5°156.9°
C12C13C17O1793.2°80.2°
C12C13C17H1729.1°40.4°
C12C13C18H181180.0°109.1°
C12C13C18H18254.7°10.9°
C12C13C18H18354.7°130.9°
H121C12C13C14179.0°64.6°
H121C12C13C1768.0°45.3°
H121C12C13C1854.8°170.1°
H122C12C13C1469.6°178.3°
H122C12C13C1741.5°71.9°
H122C12C13C18164.3°53.0°
C14C13C17C18120.8°120.8°
C13C14C15C8124.6°125.5°
C13C14C15H14111.8°114.1°
C13C14C8H14117.2°118.8°
C13C14C15C1648.4°34.8°
C13C14C15H151173.6°155.0°
C13C14C15H15276.9°84.3°
C14C13C17C1629.8°41.8°
C14C13C17O17151.1°164.7°
C14C13C17H1786.6°74.7°
C14C13C18H18157.9°129.4°
C14C13C18H18267.3°110.6°
C14C13C18H183176.8°9.5°
C13C14C8C7179.3°177.8°
C13C14C8C959.9°61.5°
C13C14C8H858.5°58.3°
C17C13C14C1548.8°47.5°
C17C13C14C8179.8°177.4°
C17C13C14H1463.0°64.7°
C13C17C16C151.1°21.4°
C13C17C16O17125.5°124.1°
C13C17C16H17116.4°117.4°
C13C17C16H161124.2°99.8°
C13C17C16H162126.3°141.4°
C13C17O17H17122.4°122.3°
C17C13C18H18153.0°18.2°
C17C13C18H182178.3°138.2°
C17C13C18H18372.3°101.8°
C13C17O17HA180.0°144.6°
C18C13C14C1567.1°70.4°
C18C13C14C864.0°59.6°
C18C13C14H14178.9°177.4°
C18C13C17C1691.0°79.1°
C18C13C17O1730.2°43.9°
C18C13C17H17152.6°164.4°
C13C18H181H182125.3°121.3°
C13C18H181H183125.3°121.3°
C13C18H182H183118.1°121.3°
C15C14C8H14123.6°120.0°
C14C15C16H151125.3°120.7°
C14C15C16H152125.3°119.8°
C14C15H151H152121.0°123.0°
C14C15C16C1729.9°8.1°
C14C15C16H161155.1°130.4°
C14C15C16H16295.4°111.4°
C15C14C8C760.1°56.6°
C15C14C8C9179.1°177.4°
C15C14C8H860.6°62.9°
C8C14C15C16173.0°160.2°
C8C14C15H15161.7°79.6°
C8C14C15H15247.8°41.2°
C14C8C7C6179.5°174.2°
C14C8C7H7C254.3°64.7°
C14C8C7C9120.6°120.6°
C14C8C7H8120.7°120.7°
C14C8C7H7C155.2°53.7°
C14C8C9H8118.4°119.7°
C14C8C9H961.2°62.3°
H14C14C15C1663.4°79.3°
H14C14C15H15161.9°40.9°
H14C14C15H152171.4°161.6°
H14C14C8C763.5°63.4°
H14C14C8C957.3°57.4°
H14C14C8H8175.7°177.1°
C16C15H151H152121.1°121.1°
C15C16C17H161125.3°121.2°
C15C16C17H162125.3°120.0°
C15C16H161H162119.6°120.7°
C15C16C17O17126.6°145.6°
C15C16C17H17115.3°96.0°
H151C15C16C17155.1°128.9°
H151C15C16H16179.6°108.8°
H151C15C16H16229.9°9.4°
H152C15C16C1795.4°111.7°
H152C15C16H16129.9°10.6°
H152C15C16H162139.3°128.8°
C17C16H161H162119.7°120.7°
C16C17O17H17118.1°119.5°
C16C17O17HA60.5°97.1°
H161C16C17O171.4°24.3°
H161C16C17H17119.4°142.8°
H162C16C17O17108.1°94.4°
H162C16C17H179.9°24.0°
H17C17O17HA57.6°22.3°
H181C18H182H183118.1°117.4°
C2C3C4O3179.7°179.8°
C2C3C4C50.3°0.0°
C2C3C4H4179.6°179.8°
C2C3O3H3180.0°60.5°
C3C2O2H20.2°156.5°
O2C2C3C4179.8°179.3°
O2C2C3O30.1°0.4°
C3C4C5H4180.0°179.8°
C3C4C5C6179.9°179.2°
C4C3O3H30.3°119.7°
O3C3C4C5180.0°179.8°
O3C3C4H40.1°0.1°
C4C5C6C7180.0°167.7°
C4C5C6H6C154.8°71.2°
C4C5C6H6C254.7°45.6°
H4C4C5C60.1°1.0°
C5C6C7H6C1125.3°120.5°
C5C6C7H6C2125.3°122.8°
C5C6H6C1H6C2115.7°118.3°
C5C6C7H7C294.7°76.2°
C5C6C7C830.6°45.0°
C5C6C7H7C1155.8°167.0°
C7C6H6C1H6C2115.6°117.4°
C6C7H7C2C8127.1°121.1°
C6C7H7C2H7C1116.5°117.9°
C6C7C8H7C1125.3°120.5°
C6C7C8C959.0°65.2°
C6C7C8H859.7°53.5°
H6C1C6C7H7C230.6°163.3°
H6C1C6C7C8155.8°75.5°
H6C1C6C7H7C178.9°46.5°
H6C2C6C7H7C2140.1°46.6°
H6C2C6C7C894.7°167.8°
H6C2C6C7H7C130.6°70.2°
H7C2C7C8H7C1109.5°118.4°
H7C2C7C8C966.3°55.9°
H7C2C7C8H8175.0°174.6°
C7C8C9H8118.7°117.3°
C7C8C9H961.8°60.7°
H7C1C7C8C9175.8°174.3°
H7C1C7C8H865.5°67.0°
H8C8C9H9179.6°178.0°

219140

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