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YNE

Bonds
First atomSecond atomBond order typeDistance
(experimental model)
Distance
(ideal model)
Properties
C4C3sing1.51Å1.50Å
C3N1sing1.35Å1.34ÅAromatic
C3C5doub1.35Å1.43ÅAromatic
N1C2sing1.46Å1.45Å
N1Nsing1.40Å1.35ÅAromatic
NC1doub1.31Å1.38ÅAromatic
C5C1sing1.40Å1.49ÅAromatic
C5C6sing1.51Å1.47Å
C1Csing1.51Å1.51Å
C6C7sing1.51Å1.51Å
C7Osing1.35Å1.39ÅAromatic
C7N2doub1.30Å1.34ÅAromatic
OC8sing1.35Å1.36ÅAromatic
C8N3doub1.32Å1.35ÅAromatic
C8C9sing1.47Å1.46Å
N3N2sing1.29Å1.42ÅAromatic
C9Ssing1.75Å1.74ÅAromatic
C9C10doub1.34Å1.45ÅAromatic
SC21sing1.76Å1.70ÅAromatic
C21C20sing1.40Å1.39ÅAromatic
C21C16doub1.40Å1.49ÅAromatic
C20C19doub1.38Å1.41ÅAromatic
C19C18sing1.39Å1.38ÅAromatic
C18C17doub1.36Å1.42ÅAromatic
C17C16sing1.41Å1.43ÅAromatic
C16C10sing1.45Å1.49ÅAromatic
C10O1sing1.36Å1.33Å
O1C11sing1.43Å1.45Å
C11C15sing1.53Å1.50Å
C11C12sing1.53Å1.54Å
C15C14sing1.53Å1.54Å
C14N4sing1.47Å1.46Å
N4C13sing1.47Å1.49Å
C13C12sing1.53Å1.56Å
C4H41Csing1.09Å1.10Å
C4H42Csing1.09Å1.10Å
C4H43Csing1.09Å1.10Å
C2H21Csing1.09Å1.10Å
C2H22Csing1.09Å1.10Å
C2H23Csing1.09Å1.10Å
C6H61Csing1.09Å1.10Å
C6H62Csing1.09Å1.10Å
CHC1sing1.09Å1.10Å
CHC2sing1.09Å1.10Å
CHC3sing1.09Å1.10Å
C20H20sing1.08Å1.08Å
C19H19sing1.08Å1.08Å
C18H18sing1.08Å1.08Å
C17H17sing1.08Å1.08Å
C11H11sing1.09Å1.10Å
C15H151sing1.09Å1.10Å
C15H152sing1.09Å1.10Å
C12H121sing1.09Å1.10Å
C12H122sing1.09Å1.10Å
C14H141sing1.09Å1.10Å
C14H142sing1.09Å1.10Å
N4H4sing1.01Å1.00Å
C13H131sing1.09Å1.10Å
C13H132sing1.09Å1.10Å
Angles
First atomSecond atomThird atomAngle
(experimental model)
Angle
(ideal model)
C4C3N1123.3°126.2°
C4C3C5130.4°126.1°
C3C4H41C109.5°109.5°
C3C4H42C109.5°109.5°
C3C4H43C109.5°109.5°
N1C3C5106.3°107.7°
C3N1C2130.1°126.0°
C3N1N114.2°107.9°
C3C5C1105.4°107.9°
C3C5C6125.9°126.0°
C2N1N115.6°126.0°
N1C2H21C109.5°109.5°
N1C2H22C109.5°109.5°
N1C2H23C109.5°109.5°
N1NC1107.7°108.2°
NC1C5106.2°108.3°
NC1C125.6°125.9°
C1C5C6128.7°126.1°
C5C1C128.2°125.9°
C5C6C7105.8°109.5°
C5C6H61C110.4°109.5°
C5C6H62C110.4°109.5°
C1CHC1109.5°109.5°
C1CHC2109.5°109.4°
C1CHC3109.5°109.5°
C6C7O120.9°126.1°
C6C7N2126.6°126.1°
C7C6H61C110.4°109.5°
C7C6H62C110.4°109.5°
OC7N2112.4°107.7°
C7OC8100.0°106.3°
C7N2N3108.7°109.6°
OC8N3118.3°107.2°
OC8C9113.2°126.4°
N3C8C9128.4°126.5°
C8N3N2100.5°109.2°
C8C9S123.2°124.4°
C8C9C10128.7°124.4°
SC9C10107.9°111.2°
C9SC2195.6°92.3°
C9C10C16116.7°114.5°
C9C10O1122.1°122.7°
SC21C20129.7°130.4°
SC21C16114.2°110.0°
C20C21C16116.2°119.7°
C21C20C19121.2°120.3°
C21C20H20119.4°119.9°
C21C16C17122.2°118.8°
C21C16C10105.4°112.0°
C20C19C18122.7°120.2°
C19C20H20119.4°119.8°
C20C19H19118.7°119.9°
C19C18C17120.3°120.6°
C18C19H19118.7°119.9°
C19C18H18119.9°119.7°
C18C17C16117.5°120.5°
C17C18H18119.8°119.7°
C18C17H17121.2°119.8°
C17C16C10132.4°129.2°
C16C17H17121.3°119.8°
C16C10O1121.0°122.7°
C10O1C11118.3°116.9°
O1C11C15110.2°109.5°
O1C11C12108.9°109.5°
O1C11H11109.7°109.6°
C15C11C12110.5°109.1°
C11C15C14116.0°109.3°
C15C11H11109.0°109.5°
C11C15H151107.8°109.5°
C11C15H152107.8°109.5°
C11C12C13109.9°109.3°
C12C11H11108.5°109.6°
C11C12H121109.4°109.6°
C11C12H122109.4°109.5°
C15C14N4105.8°109.5°
C14C15H151107.8°109.5°
C14C15H152107.8°109.5°
C15C14H141110.4°109.5°
C15C14H142110.4°109.5°
C14N4C13115.5°111.2°
N4C14H141110.4°109.4°
N4C14H142110.4°109.5°
C14N4H4107.9°111.0°
N4C13C12111.2°109.5°
C13N4H4107.9°111.0°
N4C13H131109.0°109.5°
N4C13H132109.0°109.5°
C13C12H121109.4°109.5°
C13C12H122109.4°109.5°
C12C13H131109.0°109.5°
C12C13H132109.1°109.5°
H41CC4H42C109.5°109.5°
H41CC4H43C109.5°109.4°
H42CC4H43C109.5°109.5°
H21CC2H22C109.5°109.5°
H21CC2H23C109.5°109.4°
H22CC2H23C109.5°109.5°
H61CC6H62C109.5°109.5°
HC1CHC2109.5°109.5°
HC1CHC3109.5°109.6°
HC2CHC3109.4°109.4°
H151C15H152109.5°109.5°
H121C12H122109.4°109.5°
H141C14H142109.4°109.5°
H131C13H132109.5°109.5°
Dihedrals
First atomSecond atomThird atomFourth atomTorsion
(experimental model)
Torsion
(ideal model)
C4C3N1C5178.2°179.7°
C4C3N1C22.9°0.0°
C4C3N1N178.8°180.0°
C4C3C5C1179.0°179.9°
C4C3C5C63.1°0.0°
C3C4H41CH42C120.0°120.0°
C3C4H41CH43C120.0°120.0°
C3C4H42CH43C120.0°120.0°
C3N1C2N175.9°180.0°
C3N1NC13.9°0.0°
N1C3C5C11.0°0.4°
N1C3C5C6178.9°179.7°
N1C3C4H41C89.0°90.0°
N1C3C4H42C151.0°150.0°
N1C3C4H43C31.0°29.9°
C3N1C2H21C175.9°90.0°
C3N1C2H22C64.1°150.0°
C3N1C2H23C55.9°30.0°
C5C3N1C2179.0°179.7°
C5C3N1N3.0°0.3°
C3C5C1N1.2°0.4°
C3C5C1C6177.9°179.8°
C3C5C1C178.9°179.9°
C3C5C6C793.4°90.0°
C5C3C4H41C88.7°90.3°
C5C3C4H42C31.3°29.7°
C5C3C4H43C151.3°149.7°
C3C5C6H61C147.2°150.0°
C3C5C6H62C26.1°30.0°
C2N1NC1179.5°180.0°
N1C2H21CH22C120.0°120.0°
N1C2H21CH23C120.0°120.0°
N1C2H22CH23C120.0°120.0°
N1NC1C53.0°0.2°
N1NC1C179.3°180.0°
NN1C2H21C0.0°90.0°
NN1C2H22C120.0°30.0°
NN1C2H23C120.0°150.1°
NC1C5C177.7°179.7°
NC1C5C6176.7°179.7°
NC1CHC10.0°90.1°
NC1CHC2120.0°149.9°
NC1CHC3120.0°30.0°
C1C5C6C789.2°89.8°
C1C5C6H61C30.2°30.2°
C1C5C6H62C151.4°150.2°
C5C1CHC1177.3°89.6°
C5C1CHC257.2°30.4°
C5C1CHC362.7°150.3°
C6C5C1C1.0°0.0°
C5C6C7H61C119.4°120.0°
C5C6C7H62C119.4°120.0°
C5C6C7O73.6°90.0°
C5C6C7N2109.7°89.7°
C5C6H61CH62C121.7°120.0°
C1CHC1HC2120.0°119.9°
C1CHC1HC3120.0°120.0°
C1CHC2HC3120.0°119.9°
C6C7ON2177.1°179.7°
C6C7OC8175.6°180.0°
C6C7N2N3176.4°179.8°
C7C6H61CH62C121.7°120.0°
C7OC8N32.3°0.0°
C7OC8C9179.7°180.0°
OC7N2N30.5°0.5°
OC7C6H61C45.8°150.0°
OC7C6H62C166.9°30.0°
N2C7OC81.6°0.3°
C7N2N3C80.8°0.5°
N2C7C6H61C130.9°30.3°
N2C7C6H62C9.8°150.3°
OC8N3C9177.7°179.9°
OC8N3N22.0°0.3°
OC8C9S22.4°0.1°
OC8C9C10163.7°179.8°
N3C8C9S159.8°180.0°
N3C8C9C1014.1°0.3°
C9C8N3N2179.7°179.7°
C8C9SC10175.0°179.7°
C8C9SC21179.3°179.9°
C8C9C10C16179.3°179.9°
C8C9C10O14.8°0.0°
C9SC21C20176.8°180.0°
C9SC21C163.0°0.0°
SC9C10C164.6°0.4°
SC9C10O1179.5°179.7°
C10C9SC214.2°0.2°
C9C10C16C212.5°0.4°
C9C10C16C17178.9°179.8°
C9C10C16O1176.0°179.9°
C9C10O1C11125.3°90.0°
SC21C20C16179.8°180.0°
SC21C20C19179.2°180.0°
SC21C16C17178.0°180.0°
SC21C16C100.8°0.2°
SC21C20H200.8°0.1°
C21C20C19H20180.0°179.9°
C21C20C19C181.2°0.0°
C20C21C16C172.2°0.0°
C20C21C16C10179.0°179.8°
C21C20C19H19178.8°179.9°
C16C21C20C191.0°0.0°
C21C16C17C181.2°0.0°
C21C16C17C10178.4°179.8°
C21C16C10O1178.5°179.7°
C16C21C20H20179.0°180.0°
C21C16C17H17178.8°180.0°
C20C19C18H19180.0°179.9°
C20C19C18C172.3°0.1°
C20C19C18H18177.7°180.0°
C19C18C17H18180.0°180.0°
C19C18C17C161.1°0.0°
C18C19C20H20178.8°179.9°
C19C18C17H17178.9°180.0°
C18C17C16H17180.0°179.9°
C18C17C16C10179.6°179.8°
C17C18C19H19177.7°180.0°
C17C16C10O12.9°0.1°
C16C17C18H18179.0°180.0°
C16C10O1C1150.4°89.9°
C10C16C17H170.4°0.2°
C10O1C11C15144.7°150.0°
C10O1C11C1293.9°90.4°
C10O1C11H1124.7°29.9°
O1C11C15C12120.4°119.9°
O1C11C15H11120.4°120.2°
O1C11C12H11119.3°120.2°
O1C11C15C1465.3°177.5°
O1C11C12C1371.0°177.5°
O1C11C15H151173.8°62.5°
O1C11C15H15255.7°57.6°
O1C11C12H12149.1°57.5°
O1C11C12H122168.9°62.5°
C15C11C12H11119.4°119.9°
C11C15C14H151120.9°119.9°
C11C15C14H152120.9°120.0°
C11C15C14N456.1°59.2°
C15C11C12C1350.2°57.7°
C11C15H151H152117.0°120.1°
C15C11C12H121170.3°62.3°
C15C11C12H12269.9°177.6°
C11C15C14H141175.5°60.8°
C11C15C14H14263.4°179.2°
C12C11C15C1455.2°57.7°
C11C12C13N451.6°59.2°
C11C12C13H121120.1°120.1°
C11C12C13H122120.1°119.9°
C12C11C15H15165.8°177.6°
C12C11C15H152176.1°62.3°
C11C12H121H122119.8°120.1°
C11C12C13H131171.8°60.7°
C11C12C13H13268.7°179.2°
C15C14N4H141119.5°120.0°
C15C14N4H142119.4°120.1°
C15C14N4C1356.9°61.7°
C14C15C11H11174.3°62.3°
C14C15H151H152117.1°120.1°
C15C14H141H142121.7°120.0°
C15C14N4H464.0°174.2°
C14N4C13H4120.9°124.1°
C14N4C13C1258.3°61.7°
N4C14C15H15164.9°179.1°
N4C14C15H152177.0°60.8°
N4C14H141H142121.7°120.0°
C14N4C13H131178.5°58.2°
C14N4C13H13262.0°178.2°
N4C13C12H131120.3°120.0°
N4C13C12H132120.3°120.0°
N4C13C12H121171.7°60.8°
N4C13C12H12268.5°179.1°
C13N4C14H141176.4°58.3°
C13N4C14H14262.5°178.2°
N4C13H131H132119.2°120.0°
C13C12C11H11169.7°62.2°
C13C12H121H122119.8°120.0°
C12C13N4H462.6°174.2°
C12C13H131H132119.2°120.0°
H41CC4H42CH43C120.0°119.9°
H21CC2H22CH23C120.0°120.0°
HC1CHC2HC3120.0°120.1°
H20C20C19H191.2°0.0°
H19C19C18H182.3°0.1°
H18C18C17H171.0°0.0°
H11C11C15H15153.4°57.6°
H11C11C15H15264.7°177.7°
H11C11C12H12170.3°177.8°
H11C11C12H12249.6°57.7°
H151C15C14H14154.6°59.1°
H151C15C14H142175.7°60.8°
H152C15C14H14163.6°179.2°
H152C15C14H14257.5°59.2°
H121C12C13H13168.1°179.2°
H121C12C13H13251.4°59.2°
H122C12C13H13151.8°59.2°
H122C12C13H132171.2°60.8°
H141C14N4H455.5°65.8°
H142C14N4H4176.6°54.1°
H4N4C13H13157.7°65.9°
H4N4C13H132177.1°54.1°

248942

PDB entries from 2026-02-11

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