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AER

Bonds
First atomSecond atomBond order typeDistance
(experimental model)
Distance
(ideal model)
Properties
C1H1sing1.09Å1.10Å
C1H1Asing1.09Å1.10Å
C2C1sing1.53Å1.52Å
C2H2sing1.09Å1.10Å
C2H2Asing1.09Å1.10Å
C3C2sing1.53Å1.51Å
C3H3sing1.09Å1.10Å
O3C3sing1.43Å1.42Å
O3HO3sing0.97Å0.95Å
C4C3sing1.53Å1.53Å
C4C5sing1.52Å1.50Å
C4H4sing1.09Å1.10Å
C4H4Asing1.09Å1.10Å
C5C10sing1.50Å1.53Å
C6C5doub1.30Å1.33Å
C6C7sing1.50Å1.51Å
C6H6sing1.08Å1.08Å
C7C8sing1.53Å1.53Å
C7H7sing1.09Å1.10Å
C7H7Asing1.09Å1.10Å
C8C14sing1.52Å1.53Å
C8C9sing1.54Å1.54Å
C8H8sing1.09Å1.10Å
C9C11sing1.53Å1.53Å
C9H9sing1.09Å1.10Å
C10C1sing1.53Å1.53Å
C10C9sing1.52Å1.54Å
C11C12sing1.54Å1.53Å
C11H11sing1.09Å1.10Å
C11H11Asing1.09Å1.10Å
C12H12sing1.09Å1.10Å
C12H12Asing1.09Å1.10Å
C13C12sing1.51Å1.50Å
C13C17sing1.49Å1.49Å
C14C13sing1.56Å1.51Å
C14H14sing1.09Å1.10Å
C15C14sing1.54Å1.53Å
C15C16sing1.53Å1.52Å
C15H15sing1.09Å1.10Å
C15H15Asing1.09Å1.10Å
C16C17doub1.34Å1.52Å
C16H16sing1.08Å1.08Å
C17C20sing1.48Å1.51Å
C18C13sing1.53Å1.54Å
C18H18sing1.09Å1.10Å
C18H18Asing1.09Å1.10Å
C18H18Bsing1.09Å1.10Å
C19C10sing1.53Å1.52Å
C19H19sing1.09Å1.10Å
C19H19Asing1.09Å1.10Å
C19H19Bsing1.09Å1.10Å
C20C25doub1.40Å1.41ÅAromatic
C20C21sing1.40Å1.39ÅAromatic
C21N22doub1.32Å1.34ÅAromatic
C21H21sing1.08Å1.08Å
N22C23sing1.32Å1.35ÅAromatic
C23H23sing1.08Å1.08Å
C24C23doub1.38Å1.39ÅAromatic
C24H24sing1.08Å1.08Å
C25C24sing1.38Å1.39ÅAromatic
C25H25sing1.08Å1.08Å
Angles
First atomSecond atomThird atomAngle
(experimental model)
Angle
(ideal model)
H1C1H1A111.3°109.5°
H1C1C2107.6°109.5°
H1C1C10107.6°109.5°
H1AC1C2107.6°109.5°
H1AC1C10107.6°109.5°
C1C2H2108.8°109.4°
C1C2H2A108.8°109.5°
C1C2C3111.5°109.7°
C2C1C10115.2°109.4°
H2C2H2A110.1°109.4°
H2C2C3108.8°109.4°
H2AC2C3108.8°109.4°
C2C3H3109.8°109.4°
C2C3O3107.2°109.5°
C2C3C4110.3°109.4°
H3C3O3112.5°109.5°
H3C3C4109.5°109.5°
C3O3HO3109.5°114.1°
O3C3C4107.5°109.4°
C3C4C5112.6°108.4°
C3C4H4108.4°109.7°
C3C4H4A108.4°109.7°
C5C4H4108.4°109.7°
C5C4H4A108.4°109.6°
C4C5C10121.9°117.8°
C4C5C6115.0°118.3°
H4C4H4A110.5°109.7°
C10C5C6123.2°123.9°
C5C10C1110.0°109.5°
C5C10C9108.1°113.3°
C5C10C19112.3°108.2°
C5C6C7124.1°123.0°
C5C6H6118.0°118.5°
C7C6H6118.0°118.5°
C6C7C8113.1°109.2°
C6C7H7108.3°109.5°
C6C7H7A108.3°109.5°
C8C7H7108.3°109.5°
C8C7H7A108.3°109.5°
C7C8C14111.6°109.5°
C7C8C9110.4°108.1°
C7C8H8106.3°110.3°
H7C7H7A110.7°109.5°
C14C8C9105.7°107.3°
C14C8H8110.9°110.3°
C8C14C13113.5°106.4°
C8C14H1498.6°111.2°
C8C14C15118.6°116.5°
C9C8H8112.1°111.2°
C8C9C11113.6°112.3°
C8C9H9104.4°108.2°
C8C9C10114.1°110.4°
C11C9H9105.3°108.3°
C11C9C10113.4°109.8°
C9C11C12113.2°112.1°
C9C11H11108.2°108.9°
C9C11H11A108.2°109.0°
H9C9C10104.7°107.7°
C1C10C9108.6°110.0°
C1C10C19105.8°108.1°
C9C10C19111.9°107.6°
C12C11H11108.3°109.0°
C12C11H11A108.2°108.9°
C11C12H12109.1°110.0°
C11C12H12A109.1°109.9°
C11C12C13110.7°106.8°
H11C11H11A110.7°108.9°
H12C12H12A109.9°110.0°
H12C12C13109.1°110.0°
H12AC12C13109.1°110.1°
C12C13C17119.1°119.2°
C12C13C14103.3°107.0°
C12C13C18111.9°109.3°
C17C13C14100.3°103.0°
C13C17C16112.4°108.6°
C13C17C20124.5°125.7°
C17C13C18104.6°109.2°
C13C14H14112.5°111.6°
C13C14C15106.7°98.1°
C14C13C18117.8°108.5°
H14C14C15106.6°112.1°
C14C15C16106.4°101.7°
C14C15H15110.5°111.0°
C14C15H15A110.5°111.0°
C16C15H15110.5°111.0°
C16C15H15A110.5°111.0°
C15C16C17102.7°109.8°
C15C16H16128.7°125.1°
H15C15H15A108.4°110.9°
C17C16H16128.6°125.1°
C16C17C20123.2°125.7°
C17C20C25120.6°120.5°
C17C20C21119.6°120.6°
C13C18H18109.5°109.4°
C13C18H18A109.5°109.5°
C13C18H18B109.5°109.4°
H18C18H18A109.4°109.5°
H18C18H18B109.5°109.5°
H18AC18H18B109.5°109.5°
C10C19H19109.5°109.4°
C10C19H19A109.5°109.5°
C10C19H19B109.4°109.4°
H19C19H19A109.5°109.5°
H19C19H19B109.5°109.5°
H19AC19H19B109.5°109.5°
C25C20C21119.8°118.9°
C20C25C24119.7°118.2°
C20C25H25120.2°120.9°
C20C21N22119.4°120.6°
C20C21H21120.3°119.7°
N22C21H21120.3°119.7°
C21N22C23121.6°121.9°
N22C23H23119.2°119.5°
N22C23C24121.6°121.1°
H23C23C24119.2°119.5°
C23C24H24121.1°120.3°
C23C24C25117.9°119.4°
H24C24C25121.1°120.3°
C24C25H25120.1°120.9°
Dihedrals
First atomSecond atomThird atomFourth atomTorsion
(experimental model)
Torsion
(ideal model)
H1C1H1AC2117.6°120.0°
H1C1H1AC10117.6°120.0°
H1C1C2C10120.0°119.9°
H1C1C2H2177.2°177.2°
H1C1C2H2A57.2°62.9°
H1C1C2C362.8°57.1°
H1C1C10C578.9°65.8°
H1C1C10C939.3°59.3°
H1C1C10C19159.7°176.5°
H1AC1C2C10120.0°120.0°
H1AC1C2H257.2°62.8°
H1AC1C2H2A62.8°57.1°
H1AC1C2C3177.2°177.1°
H1AC1C10C5161.1°174.2°
H1AC1C10C980.7°60.7°
H1AC1C10C1939.7°56.5°
C1C2H2H2A119.1°120.0°
C1C2H2C3121.7°120.2°
C1C2H2AC3121.7°120.2°
C1C2C3H361.4°56.2°
C1C2C3O3176.1°176.2°
C1C2C3C459.3°63.8°
C2C1C10C541.1°54.2°
C2C1C10C9159.3°179.3°
C2C1C10C1980.3°63.5°
H2C2H2AC3119.2°119.9°
H2C2C3H3178.6°176.2°
H2C2C3O356.1°63.7°
H2C2C3C460.7°56.2°
H2C2C1C1062.8°57.2°
H2AC2C3H358.6°63.9°
H2AC2C3O363.9°56.1°
H2AC2C3C4179.3°176.1°
H2AC2C1C10177.2°177.2°
C2C3H3O3119.3°120.0°
C2C3H3C4121.3°120.0°
C2C3O3C4118.6°120.0°
C2C3O3HO3180.0°180.0°
C2C3C4C549.2°55.2°
C2C3C4H470.8°64.5°
C2C3C4H4A169.2°174.9°
C3C2C1C1057.2°62.8°
H3C3O3C4120.6°120.0°
H3C3O3HO359.3°60.0°
H3C3C4C571.7°64.7°
H3C3C4H4168.3°175.5°
H3C3C4H4A48.2°54.9°
O3C3C4C5165.8°175.2°
O3C3C4H445.8°55.5°
O3C3C4H4A74.2°65.1°
HO3O3C3C461.3°60.0°
C3C4C5H4120.0°119.8°
C3C4C5H4A120.0°119.7°
C3C4H4H4A118.7°120.6°
C3C4C5C1038.4°51.4°
C3C4C5C6140.8°128.8°
C5C4H4H4A118.7°120.5°
C4C5C10C6179.1°179.8°
C4C5C6C7165.4°179.6°
C4C5C6H614.6°0.3°
C4C5C10C133.2°51.0°
C4C5C10C9151.7°174.1°
C4C5C10C1984.3°66.6°
H4C4C5C1081.6°68.4°
H4C4C5C699.2°111.4°
H4AC4C5C10158.3°171.1°
H4AC4C5C620.8°9.1°
C10C5C6C713.8°0.6°
C10C5C6H6166.2°179.5°
C5C10C9C849.6°37.2°
C5C10C9C11178.2°161.5°
C5C10C9H963.9°80.8°
C5C10C1C9118.2°125.1°
C5C10C1C19121.5°117.7°
C5C10C9C19124.2°119.6°
C5C10C19H19180.0°67.6°
C5C10C19H19A60.0°172.4°
C5C10C19H19B60.0°52.4°
C5C6C7H6180.0°179.9°
C5C6C7C819.8°26.4°
C5C6C7H7139.8°146.3°
C5C6C7H7A100.2°93.6°
C6C5C10C1145.9°129.2°
C6C5C10C927.4°6.0°
C6C5C10C1996.5°113.2°
C6C7C8H7120.0°120.0°
C6C7C8H7A120.0°119.9°
C6C7H7H7A118.5°120.1°
C6C7C8C14157.2°172.6°
C6C7C8C940.0°56.0°
C6C7C8H881.7°65.8°
H6C6C7C8160.2°153.7°
H6C6C7H740.3°33.7°
H6C6C7H7A79.8°86.4°
C8C7H7H7A118.5°120.1°
C7C8C14C9120.0°117.1°
C7C8C14H8118.3°121.6°
C7C8C9H8118.3°121.3°
C7C8C9C11169.5°174.2°
C7C8C9H955.4°54.7°
C7C8C9C1058.3°63.0°
C7C8C14C13176.8°178.2°
C7C8C14H1464.0°60.0°
C7C8C14C1550.3°70.1°
H7C7C8C1482.8°67.5°
H7C7C8C9160.0°176.0°
H7C7C8H838.2°54.2°
H7AC7C8C1437.2°52.7°
H7AC7C8C980.0°63.9°
H7AC7C8H8158.3°174.3°
C14C8C9H8120.9°120.7°
C14C8C9C1148.8°56.1°
C14C8C9H965.4°63.3°
C14C8C9C10179.1°179.0°
C8C14C13C1270.4°72.0°
C8C14C13C17166.2°161.5°
C8C14C13H14110.9°121.5°
C8C14C13C15132.6°120.8°
C8C14H14C15123.4°132.4°
C8C14C15C16159.7°152.0°
C8C14C15H1539.6°33.9°
C8C14C15H15A80.4°89.9°
C8C14C13C1853.5°45.8°
C8C9C11H9113.7°119.4°
C8C9C11C10132.5°123.2°
C8C9H9C10120.2°119.4°
C8C9C10C1168.9°160.1°
C8C9C11C1247.4°52.5°
C8C9C11H11167.4°173.2°
C8C9C11H11A72.6°68.1°
C9C8C14C1363.2°64.6°
C9C8C14H1456.0°57.1°
C9C8C14C15170.3°172.8°
C8C9C10C1974.6°82.4°
H8C8C9C1172.2°64.6°
H8C8C9H9173.6°176.0°
H8C8C9C1060.0°58.3°
H8C8C14C1358.5°56.6°
H8C8C14H14177.8°178.4°
H8C8C14C1568.0°51.5°
C11C9H9C10119.8°118.6°
C11C9C10C158.8°75.6°
C9C11C12H11120.0°120.6°
C9C11C12H11A120.0°120.7°
C9C11H11H11A118.5°118.8°
C9C11C12H1265.5°62.8°
C9C11C12H12A174.5°175.9°
C9C11C12C1354.5°56.5°
C11C9C10C1957.6°42.0°
H9C9C10C155.4°42.1°
H9C9C11C1266.3°66.9°
H9C9C11H1153.7°53.7°
H9C9C11H11A173.7°172.4°
H9C9C10C19171.9°159.6°
C1C10C9C19116.5°117.5°
C1C10C19H1960.0°173.9°
C1C10C19H19A60.0°53.9°
C1C10C19H19B180.0°66.1°
C10C9C11C12179.8°175.8°
C10C9C11H1160.1°63.6°
C10C9C11H11A59.9°55.1°
C9C10C19H1958.2°55.2°
C9C10C19H19A178.2°64.8°
C9C10C19H19B61.9°175.2°
C12C11H11H11A118.5°118.7°
C11C12H12H12A119.5°121.2°
C11C12H12C13121.0°117.4°
C11C12H12AC13121.0°117.4°
C11C12C13C17172.2°178.1°
C11C12C13C1462.2°65.7°
C11C12C13C1865.4°51.6°
H11C11C12H1254.4°57.8°
H11C11C12H12A65.5°63.4°
H11C11C12C13174.4°177.2°
H11AC11C12H12174.5°176.5°
H11AC11C12H12A54.5°55.3°
H11AC11C12C1365.5°64.1°
H12C12H12AC13119.5°121.4°
H12C12C13C1752.2°62.5°
H12C12C13C1457.8°53.7°
H12C12C13C18174.5°171.0°
H12AC12C13C1767.8°58.8°
H12AC12C13C14177.8°175.0°
H12AC12C13C1854.6°67.7°
C12C13C17C14111.6°118.3°
C12C13C17C18125.9°126.6°
C12C13C14C18123.9°117.8°
C12C13C14H1440.5°49.4°
C12C13C14C15157.0°167.2°
C12C13C17C16138.3°145.6°
C12C13C17C2043.6°34.4°
C12C13C18H18180.0°54.5°
C12C13C18H18A60.0°174.6°
C12C13C18H18B60.0°65.4°
C17C13C14C18112.7°115.7°
C17C13C14H1482.9°77.0°
C17C13C14C1533.6°40.7°
C13C17C16C159.2°1.3°
C13C17C16C20178.1°180.0°
C13C17C16H16170.8°178.8°
C17C13C18H1849.8°173.4°
C17C13C18H18A70.2°53.4°
C17C13C18H18B169.8°66.6°
C13C17C20C2537.8°115.0°
C13C17C20C21142.5°65.3°
C13C14H14C15116.6°109.0°
C13C14C15C1630.0°39.1°
C13C14C15H1590.1°79.0°
C13C14C15H15A149.9°157.2°
C14C13C17C1626.7°27.3°
C14C13C17C20155.2°152.7°
C14C13C18H1860.5°61.8°
C14C13C18H18A179.5°58.2°
C14C13C18H18B59.5°178.2°
H14C14C15C1690.5°78.3°
H14C14C15H15149.5°163.6°
H14C14C15H15A29.5°39.8°
H14C14C13C18164.4°167.3°
C14C15C16H15120.0°118.1°
C14C15C16H15A120.0°118.1°
C14C15H15H15A121.3°123.8°
C14C15C16C1712.5°25.5°
C14C15C16H16167.5°154.4°
C15C14C13C1879.1°75.0°
C16C15H15H15A121.2°123.8°
C15C16C17H16180.0°179.9°
C15C16C17C20172.7°178.7°
H15C15C16C17107.5°92.6°
H15C15C16H1672.5°87.5°
H15AC15C16C17132.5°143.6°
H15AC15C16H1647.5°36.3°
C16C17C13C1895.8°87.8°
C16C17C20C25140.1°65.0°
C16C17C20C2139.6°114.7°
H16C16C17C207.3°1.2°
C20C17C13C1882.3°92.1°
C17C20C25C21179.7°179.8°
C17C20C21N22179.9°180.0°
C17C20C21H210.1°0.1°
C17C20C25C24179.9°179.7°
C17C20C25H250.0°0.0°
C13C18H18H18A120.0°120.0°
C13C18H18H18B120.0°119.9°
C13C18H18AH18B120.0°120.0°
H18C18H18AH18B120.0°120.0°
C10C19H19H19A120.0°120.0°
C10C19H19H19B120.0°119.9°
C10C19H19AH19B120.0°119.9°
H19C19H19AH19B120.0°120.1°
C25C20C21N220.4°0.2°
C25C20C21H21179.6°179.7°
C20C25C24C230.4°0.5°
C20C25C24H24179.6°179.7°
C20C25C24H25180.0°179.8°
C20C21N22H21180.0°180.0°
C20C21N22C230.4°0.0°
C21C20C25C240.4°0.5°
C21C20C25H25179.7°179.8°
C21N22C23H23179.5°180.0°
C21N22C23C240.5°0.0°
H21C21N22C23179.6°180.0°
N22C23H23C24180.0°180.0°
N22C23C24H24179.5°180.0°
N22C23C24C250.5°0.2°
H23C23C24H240.5°0.1°
H23C23C24C25179.5°179.7°
C23C24H24C25180.0°179.8°
C23C24C25H25179.6°179.8°
H24C24C25H250.4°0.0°

222415

PDB entries from 2024-07-10

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