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CM3

Bonds
First atomSecond atomBond order typeDistance
(experimental model)
Distance
(ideal model)
Properties
C1C2sing1.53Å1.53Å
C1C12sing1.53Å1.55Å
C1C14sing1.51Å1.51Å
C1H1sing1.09Å1.12Å
C2O3sing1.42Å1.44Å
C2C21sing1.51Å1.50Å
C2H2sing1.09Å1.12Å
O3C4sing1.36Å1.34Å
C4C5doub1.40Å1.40ÅAromatic
C4C11sing1.38Å1.42ÅAromatic
C5C6sing1.38Å1.39ÅAromatic
C5H5sing1.08Å1.10Å
C6C7doub1.39Å1.39ÅAromatic
C6H6sing1.08Å1.10Å
C7O8sing1.36Å1.34Å
C7C9sing1.39Å1.40ÅAromatic
O8HO8sing0.97Å0.95Å
C9F10sing1.35Å1.33Å
C9C11doub1.39Å1.41ÅAromatic
C11C12sing1.51Å1.52Å
C12C13sing1.53Å1.52Å
C12H12sing1.09Å1.11Å
C13H131sing1.09Å1.12Å
C13H132sing1.09Å1.12Å
C13H133sing1.09Å1.12Å
C14C15doub1.38Å1.41ÅAromatic
C14C20sing1.38Å1.40ÅAromatic
C15C16sing1.38Å1.39ÅAromatic
C15H15sing1.08Å1.10Å
C16C17doub1.39Å1.40ÅAromatic
C16H16sing1.08Å1.10Å
C17O18sing1.36Å1.34Å
C17C19sing1.39Å1.39ÅAromatic
O18H18sing0.97Å0.95Å
C19C20doub1.38Å1.39ÅAromatic
C19H19sing1.08Å1.10Å
C20H20sing1.08Å1.10Å
C21C22doub1.38Å1.40ÅAromatic
C21C26sing1.38Å1.40ÅAromatic
C22C23sing1.38Å1.40ÅAromatic
C22H22sing1.08Å1.10Å
C23C24doub1.39Å1.40ÅAromatic
C23H23sing1.08Å1.10Å
C24C25sing1.39Å1.40ÅAromatic
C24O27sing1.36Å1.35Å
C25C26doub1.38Å1.38ÅAromatic
C25H25sing1.08Å1.10Å
C26H26sing1.08Å1.10Å
O27C28sing1.43Å1.44Å
C28C29sing1.53Å1.53Å
C28H281sing1.09Å1.12Å
C28H282sing1.09Å1.12Å
C29N30sing1.47Å1.48Å
C29H291sing1.09Å1.11Å
C29H292sing1.09Å1.11Å
N30C31sing1.47Å1.46Å
N30C35sing1.47Å1.47Å
C31C32sing1.53Å1.51Å
C31H311sing1.09Å1.12Å
C31H312sing1.09Å1.11Å
C32C33sing1.53Å1.53Å
C32H321sing1.09Å1.12Å
C32H322sing1.09Å1.11Å
C33C34sing1.53Å1.55Å
C33H331sing1.09Å1.11Å
C33H332sing1.09Å1.12Å
C34C35sing1.53Å1.55Å
C34H341sing1.09Å1.11Å
C34H342sing1.09Å1.11Å
C35H351sing1.09Å1.12Å
C35H352sing1.09Å1.12Å
Angles
First atomSecond atomThird atomAngle
(experimental model)
Angle
(ideal model)
C2C1C12115.6°107.2°
C2C1C14108.6°109.9°
C2C1H1107.6°109.9°
C1C2O3107.6°109.0°
C1C2C21117.7°109.6°
C1C2H2104.8°109.6°
C12C1C14114.1°109.9°
C12C1H1101.2°109.9°
C1C12C11111.7°108.7°
C1C12C13107.9°109.6°
C1C12H12113.6°109.7°
C14C1H1109.3°109.9°
C1C14C15124.2°119.9°
C1C14C20117.3°120.0°
O3C2C21108.5°109.5°
O3C2H2114.7°109.6°
C2O3C4119.8°110.6°
C21C2H2103.9°109.6°
C2C21C22117.2°119.9°
C2C21C26126.3°119.9°
O3C4C5116.1°116.9°
O3C4C11122.2°124.0°
C5C4C11121.6°119.2°
C4C5C6121.2°120.7°
C4C5H5119.6°119.7°
C4C11C9115.8°120.2°
C4C11C12120.2°121.9°
C6C5H5119.3°119.6°
C5C6C7118.7°119.9°
C5C6H6120.5°120.0°
C7C6H6120.8°120.0°
C6C7O8122.1°120.2°
C6C7C9119.9°119.6°
O8C7C9117.9°120.2°
C7O8HO8122.1°106.8°
C7C9F10114.4°119.7°
C7C9C11122.5°120.4°
F10C9C11123.2°119.9°
C9C11C12123.7°117.9°
C11C12C13119.8°109.6°
C11C12H1299.5°109.8°
C13C12H12104.0°109.5°
C12C13H131112.8°109.5°
C12C13H132107.9°109.4°
C12C13H133112.8°109.5°
H131C13H132112.8°109.5°
H131C13H13397.6°109.5°
H132C13H133112.8°109.5°
C15C14C20118.5°120.1°
C14C15C16119.3°120.0°
C14C15H15120.9°120.0°
C14C20C19121.9°120.1°
C14C20H20119.4°119.9°
C16C15H15119.8°119.9°
C15C16C17121.8°119.9°
C15C16H16118.7°120.1°
C17C16H16119.4°120.1°
C16C17O18121.0°120.0°
C16C17C19118.5°119.9°
O18C17C19120.5°120.1°
C17O18H18121.0°106.8°
C17C19C20119.9°119.9°
C17C19H19120.3°120.0°
C20C19H19119.8°120.0°
C19C20H20118.6°120.0°
C22C21C26116.5°120.2°
C21C22C23121.1°120.0°
C21C22H22119.4°120.0°
C21C26C25122.8°120.0°
C21C26H26119.3°120.0°
C23C22H22119.5°120.0°
C22C23C24121.5°120.0°
C22C23H23119.1°120.1°
C24C23H23119.4°120.0°
C23C24C25117.3°119.8°
C23C24O27122.5°120.1°
C25C24O27120.1°120.1°
C24C25C26120.5°119.9°
C24C25H25120.3°120.0°
C24O27C28118.5°106.8°
C26C25H25119.1°120.1°
C25C26H26117.9°120.0°
O27C28C29113.7°109.5°
O27C28H281110.7°109.4°
O27C28H282110.6°109.5°
C29C28H281110.7°109.5°
C29C28H282110.7°109.5°
C28C29N30116.1°109.5°
C28C29H291109.8°109.5°
C28C29H292109.8°109.5°
H281C28H28299.6°109.5°
N30C29H291109.8°109.5°
N30C29H292109.8°109.5°
C29N30C31103.7°106.7°
C29N30C35111.3°106.7°
H291C29H292100.4°109.4°
C31N30C35108.4°107.3°
N30C31C32107.1°109.8°
N30C31H311113.1°109.4°
N30C31H312113.1°109.4°
N30C35C34114.2°109.8°
N30C35H351110.5°109.4°
N30C35H352110.5°109.4°
C32C31H311113.1°109.5°
C32C31H312113.1°109.4°
C31C32C33105.0°109.2°
C31C32H321113.9°109.5°
C31C32H322113.9°109.5°
H311C31H31297.3°109.4°
C33C32H321113.9°109.4°
C33C32H322113.9°109.5°
C32C33C34106.6°108.9°
C32C33H331113.3°109.6°
C32C33H332113.3°109.6°
H321C32H32296.5°109.6°
C34C33H331113.3°109.5°
C34C33H332113.2°109.6°
C33C34C35114.3°109.2°
C33C34H341110.5°109.5°
C33C34H342110.4°109.5°
H331C33H33297.2°109.6°
C35C34H341110.5°109.5°
C35C34H342110.5°109.5°
C34C35H351110.5°109.4°
C34C35H352110.5°109.4°
H341C34H34299.8°109.6°
H351C35H35299.8°109.4°
Dihedrals
First atomSecond atomThird atomFourth atomTorsion
(experimental model)
Torsion
(ideal model)
C2C1C12C14126.9°119.4°
C2C1C12H1115.8°119.4°
C2C1C14H1117.1°121.1°
C1C2O3C21128.3°119.9°
C1C2O3H2116.2°119.9°
C1C2C21H2115.3°120.3°
C1C2O3C451.2°59.9°
C2C1C12C1131.2°42.9°
C2C1C12C13164.9°76.8°
C2C1C12H1280.4°162.9°
C2C1C14C1597.1°82.7°
C2C1C14C2083.2°97.1°
C1C2C21C22139.2°90.2°
C1C2C21C2642.5°90.0°
C12C1C14H1112.5°121.1°
C12C1C2O351.9°70.7°
C12C1C2C2170.9°169.5°
C12C1C2H2174.4°49.2°
C1C12C11C46.3°11.5°
C1C12C11C9179.3°168.8°
C1C12C11C13127.5°119.7°
C1C12C11H12120.2°120.0°
C1C12C13H12120.9°120.3°
C1C12C13H13154.7°179.9°
C1C12C13H132180.0°60.0°
C1C12C13H13354.8°60.0°
C12C1C14C1533.4°35.1°
C12C1C14C20146.4°145.2°
C14C1C2O3178.5°48.7°
C14C1C2C2158.7°71.1°
C14C1C2H256.0°168.6°
C14C1C12C11158.1°76.5°
C14C1C12C1368.2°163.8°
C14C1C12H1246.5°43.5°
C1C14C15C20179.7°179.7°
C1C14C15C16179.6°179.7°
C1C14C15H150.4°0.2°
C1C14C20C19179.9°180.0°
C1C14C20H200.1°0.0°
H1C1C2O360.3°169.9°
H1C1C2C21176.9°50.1°
H1C1C2H262.2°70.3°
H1C1C12C1184.7°162.4°
H1C1C12C1349.0°42.6°
H1C1C12H12163.8°77.6°
H1C1C14C15145.8°156.2°
H1C1C14C2033.9°24.1°
O3C2C21H2122.4°120.2°
C2O3C4C5154.2°154.6°
C2O3C4C1128.9°25.6°
O3C2C21C2298.5°29.3°
O3C2C21C2679.9°150.5°
C21C2O3C477.1°179.8°
C2C21C22C26178.5°179.8°
C2C21C22C23178.2°179.7°
C2C21C22H221.8°0.2°
C2C21C26C25178.4°179.9°
C2C21C26H261.6°0.1°
H2C2O3C4167.4°60.0°
H2C2C21C2223.9°149.5°
H2C2C21C26157.7°30.3°
O3C4C5C11176.9°179.8°
O3C4C5C6180.0°179.4°
O3C4C5H50.0°0.5°
O3C4C11C9177.6°179.3°
O3C4C11C124.1°1.0°
C4C5C6H5180.0°179.9°
C4C5C6C71.8°0.0°
C4C5C6H6178.1°179.9°
C5C4C11C95.7°0.5°
C5C4C11C12179.2°179.2°
C11C4C5C63.2°0.4°
C11C4C5H5176.9°179.7°
C4C11C9C77.3°0.2°
C4C11C9F10172.4°179.8°
C4C11C9C12173.3°179.7°
C4C11C12C13133.8°108.2°
C4C11C12H12113.9°131.5°
C5C6C7H6180.0°180.0°
C5C6C7O8179.7°179.8°
C5C6C7C93.3°0.2°
H5C5C6C7178.2°180.0°
H5C5C6H61.9°0.0°
C6C7O8C9176.4°179.9°
C6C7O8HO8180.0°90.0°
C6C7C9F10173.3°179.9°
C6C7C9C116.3°0.2°
H6C6C7O80.3°0.2°
H6C6C7C9176.6°179.8°
O8C7C9F103.1°0.1°
O8C7C9C11177.2°179.9°
C9C7O8HO83.6°90.0°
C7C9F10C11179.7°180.0°
C7C9C11C12179.4°179.5°
F10C9C11C120.9°0.5°
C9C11C12C1353.1°71.5°
C9C11C12H1259.1°48.8°
C11C12C13H12109.8°120.4°
C11C12C13H131176.0°60.7°
C11C12C13H13250.7°59.2°
C11C12C13H13374.5°179.2°
C12C13H131H132122.6°119.9°
C12C13H131H133118.7°120.0°
C12C13H132H133125.3°120.0°
H12C12C13H13166.2°59.7°
H12C12C13H13259.1°179.7°
H12C12C13H133175.7°60.3°
H131C13H132H133109.4°120.0°
C14C15C16H15180.0°179.5°
C14C15C16C170.7°0.5°
C14C15C16H16179.3°179.7°
C15C14C20C190.2°0.3°
C15C14C20H20179.8°179.7°
C20C14C15C160.7°0.5°
C20C14C15H15179.3°180.0°
C14C20C19C170.4°0.0°
C14C20C19H20180.0°180.0°
C14C20C19H19179.6°180.0°
C15C16C17H16180.0°179.8°
C15C16C17O18179.3°179.7°
C15C16C17C190.1°0.2°
H15C15C16C17179.3°180.0°
H15C15C16H160.7°0.2°
C16C17O18C19179.4°179.9°
C16C17O18H18180.0°90.0°
C16C17C19C200.4°0.0°
C16C17C19H19179.6°180.0°
H16C16C17O180.7°0.1°
H16C16C17C19179.9°180.0°
O18C17C19C20179.8°179.9°
O18C17C19H190.2°0.1°
C19C17O18H180.6°89.9°
C17C19C20H19180.0°180.0°
C17C19C20H20179.6°180.0°
H19C19C20H200.4°0.0°
C21C22C23H22180.0°179.5°
C21C22C23C244.5°0.5°
C21C22C23H23175.5°179.8°
C22C21C26C253.2°0.3°
C22C21C26H26176.7°179.7°
C26C21C22C230.3°0.5°
C26C21C22H22179.7°180.0°
C21C26C25C242.7°0.0°
C21C26C25H26180.0°180.0°
C21C26C25H25177.3°180.0°
C22C23C24H23180.0°179.7°
C22C23C24C255.0°0.3°
C22C23C24O27177.5°179.7°
H22C22C23C24175.5°180.0°
H22C22C23H234.5°0.2°
C23C24C25O27177.6°180.0°
C23C24C25C261.4°0.0°
C23C24C25H25178.6°180.0°
C23C24O27C2819.5°0.1°
H23C23C24C25175.0°180.0°
H23C23C24O272.5°0.1°
C24C25C26H25180.0°179.9°
C24C25C26H26177.3°180.0°
C25C24O27C28157.9°180.0°
O27C24C25C26179.0°179.9°
O27C24C25H251.0°0.0°
C24O27C28C29175.2°180.0°
C24O27C28H28149.9°60.0°
C24O27C28H28259.5°59.9°
H25C25C26H262.7°0.0°
O27C28C29H281125.3°119.9°
O27C28C29H282125.2°120.0°
O27C28H281H282116.5°119.9°
O27C28C29N3077.2°60.0°
O27C28C29H291157.5°180.0°
O27C28C29H29248.0°60.0°
C29C28H281H282116.5°120.1°
C28C29N30H291125.3°120.0°
C28C29N30H292125.2°120.0°
C28C29H291H292115.6°120.0°
C28C29N30C31179.2°65.5°
C28C29N30C3564.4°180.0°
H281C28C29N3048.1°59.9°
H281C28C29H29177.2°60.1°
H281C28C29H292173.3°180.0°
H282C28C29N30157.5°180.0°
H282C28C29H29132.3°59.9°
H282C28C29H29277.2°60.0°
N30C29H291H292115.6°120.0°
C29N30C31C35118.4°114.1°
C29N30C31C32172.7°179.7°
C29N30C31H31147.4°60.2°
C29N30C31H31262.0°59.7°
C29N30C35C34163.8°179.7°
C29N30C35H35138.5°59.6°
C29N30C35H35270.9°60.2°
H291C29N30C3154.0°54.5°
H291C29N30C35170.3°60.0°
H292C29N30C3155.5°174.5°
H292C29N30C3560.8°60.0°
N30C31C32H311125.3°120.1°
N30C31C32H312125.3°120.1°
N30C31H311H312119.0°119.8°
N30C31C32C3377.2°61.4°
N30C31C32H32148.1°178.7°
N30C31C32H322157.5°58.6°
C31N30C35C3450.3°65.6°
C31N30C35H35174.9°54.5°
C31N30C35H352175.6°174.3°
C35N30C31C3268.9°65.6°
C35N30C31H311165.8°174.3°
C35N30C31H31256.3°54.4°
N30C35C34C3341.3°61.3°
N30C35C34H351125.3°120.1°
N30C35C34H352125.3°120.1°
N30C35C34H34184.0°178.8°
N30C35C34H342166.5°58.5°
N30C35H351H352116.3°119.9°
C32C31H311H312119.1°119.8°
C31C32C33H321125.3°119.9°
C31C32C33H322125.3°119.9°
C31C32H321H322119.8°120.1°
C31C32C33C3463.3°55.6°
C31C32C33H331171.5°64.2°
C31C32C33H33261.9°175.4°
H311C31C32C33157.5°178.5°
H311C31C32H32177.2°58.6°
H311C31C32H32232.2°61.5°
H312C31C32C3348.1°58.7°
H312C31C32H321173.3°61.2°
H312C31C32H32277.2°178.6°
C33C32H321H322119.8°120.1°
C32C33C34H331125.3°119.9°
C32C33C34H332125.3°119.9°
C32C33H331H332119.2°120.3°
C32C33C34C3547.1°55.6°
C32C33C34H34178.2°175.5°
C32C33C34H342172.3°64.3°
H321C32C33C3462.0°175.5°
H321C32C33H33163.3°55.7°
H321C32C33H332172.8°64.7°
H322C32C33C34171.4°64.3°
H322C32C33H33146.2°175.9°
H322C32C33H33263.3°55.5°
C34C33H331H332119.2°120.2°
C33C34C35H341125.3°119.9°
C33C34C35H342125.3°119.9°
C33C34H341H342116.3°120.1°
C33C34C35H35184.0°58.7°
C33C34C35H352166.5°178.5°
H331C33C34C35172.3°64.3°
H331C33C34H34147.1°55.6°
H331C33C34H34262.4°175.8°
H332C33C34C3578.2°175.4°
H332C33C34H341156.5°64.7°
H332C33C34H34247.1°55.5°
C35C34H341H342116.3°120.1°
C34C35H351H352116.3°119.8°
H341C34C35H351150.8°61.2°
H341C34C35H35241.3°58.6°
H342C34C35H35141.3°178.6°
H342C34C35H35268.2°61.6°

224931

PDB entries from 2024-09-11

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