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EML

Bonds
First atomSecond atomBond order typeDistance
(experimental model)
Distance
(ideal model)
Properties
C1C7sing1.48Å1.52ÅAromatic
C1C8sing1.41Å1.39ÅAromatic
N1C5sing1.39Å1.39Å
N1C11sing1.39Å1.40Å
S1N6sing1.70Å1.56ÅAromatic
C2C3doub1.35Å1.37ÅAromatic
N2C6doub1.32Å1.40ÅAromatic
C3C19sing1.51Å1.49Å
N3C2sing1.37Å1.38ÅAromatic
N4N5sing1.40Å1.35ÅAromatic
C5N7doub1.32Å1.38ÅAromatic
N5C8doub1.31Å1.35ÅAromatic
C6N3sing1.37Å1.36ÅAromatic
C6C5sing1.42Å1.40ÅAromatic
C7N3sing1.37Å1.38ÅAromatic
N7C3sing1.34Å1.39ÅAromatic
N8C4sing1.47Å1.46Å
N8C15sing1.47Å1.48Å
C9N2sing1.33Å1.35ÅAromatic
C9C7doub1.37Å1.42ÅAromatic
C10C1doub1.37Å1.43ÅAromatic
C10N4sing1.35Å1.33ÅAromatic
C11S1sing1.72Å1.73ÅAromatic
C11C12doub1.36Å1.40ÅAromatic
C12C14sing1.38Å1.40ÅAromatic
C13N8sing1.47Å1.52Å
C14N6doub1.30Å1.35ÅAromatic
C14C13sing1.51Å1.51Å
C15C20sing1.53Å1.55Å
C15C17sing1.53Å1.55Å
C16C4sing1.53Å1.50Å
C17O1sing1.43Å1.44Å
C18C15sing1.53Å1.49Å
N1HN1sing0.97Å1.00Å
O1HO1sing0.97Å0.95Å
C2H2sing1.08Å1.08Å
C4H4sing1.09Å1.10Å
C4H5sing1.09Å1.10Å
N4HN4sing0.97Å1.00Å
C8H8sing1.08Å1.08Å
C9H9sing1.08Å1.08Å
C10H10sing1.08Å1.08Å
C12H12sing1.08Å1.08Å
C13H13sing1.09Å1.10Å
C13H13Asing1.09Å1.10Å
C16H16sing1.09Å1.10Å
C16H16Asing1.09Å1.10Å
C16H15sing1.09Å1.10Å
C17H17sing1.09Å1.10Å
C17H17Asing1.09Å1.10Å
C18H18sing1.09Å1.10Å
C18H18Asing1.09Å1.10Å
C18H18Bsing1.09Å1.10Å
C19H19sing1.09Å1.10Å
C19H19Asing1.09Å1.10Å
C19H19Bsing1.09Å1.10Å
C20H20sing1.09Å1.10Å
C20H20Asing1.09Å1.10Å
C20H20Bsing1.09Å1.10Å
Angles
First atomSecond atomThird atomAngle
(experimental model)
Angle
(ideal model)
C7C1C8124.6°126.2°
C1C7N3127.9°126.6°
C1C7C9128.9°126.6°
C7C1C10127.2°126.3°
C1C8N5104.5°108.1°
C8C1C10108.2°107.5°
C1C8H8127.7°126.0°
C5N1C11125.4°120.0°
N1C5N7121.8°120.2°
N1C5C6121.4°120.2°
C5N1HN1117.3°120.0°
N1C11S1127.5°127.3°
N1C11C12127.6°127.3°
C11N1HN1117.3°120.0°
N6S1C1198.1°95.7°
S1N6C14110.0°107.3°
C2C3C19121.9°119.3°
C3C2N3117.1°119.9°
C2C3N7118.6°121.3°
C3C2H2121.4°120.0°
N2C6N3111.9°108.2°
N2C6C5129.6°133.1°
C6N2C9102.0°109.4°
C19C3N7119.5°119.4°
C3C19H19109.5°109.5°
C3C19H19A109.4°109.5°
C3C19H19B109.4°109.5°
C2N3C6125.0°119.2°
C2N3C7126.3°133.7°
N3C2H2121.5°120.0°
N4N5C8112.3°108.6°
N5N4C10108.7°108.2°
N5N4HN4125.7°125.9°
N7C5C6116.7°119.6°
C5N7C3124.0°121.3°
N5C8H8127.8°125.9°
N3C6C5118.4°118.7°
C6N3C7108.7°107.1°
N3C7C9103.0°106.8°
C4N8C15116.3°111.0°
C4N8C13115.8°111.0°
N8C4C16121.6°109.5°
N8C4H4105.6°109.5°
N8C4H5105.6°109.5°
C15N8C13121.0°111.0°
N8C15C20112.2°109.5°
N8C15C17112.2°109.5°
N8C15C18114.5°109.4°
N2C9C7114.4°108.4°
N2C9H9122.8°125.8°
C7C9H9122.8°125.8°
C1C10N4106.3°107.6°
C1C10H10126.9°126.2°
C10N4HN4125.6°125.9°
N4C10H10126.9°126.2°
S1C11C12104.9°105.4°
C11C12C14111.7°114.6°
C11C12H12124.1°122.7°
C12C14N6115.3°116.9°
C12C14C13125.6°121.6°
C14C12H12124.2°122.7°
N8C13C14117.3°109.5°
N8C13H13106.9°109.5°
N8C13H13A106.9°109.5°
N6C14C13119.1°121.5°
C14C13H13106.9°109.4°
C14C13H13A106.9°109.4°
C20C15C17113.1°109.5°
C20C15C18104.1°109.5°
C15C20H20109.5°109.5°
C15C20H20A109.4°109.5°
C15C20H20B109.5°109.5°
C15C17O1112.0°109.5°
C17C15C1899.9°109.5°
C15C17H17108.6°109.5°
C15C17H17A108.7°109.4°
C16C4H4105.6°109.4°
C16C4H5105.6°109.4°
C4C16H16109.5°109.5°
C4C16H16A109.4°109.4°
C4C16H15109.5°109.5°
C17O1HO1109.5°114.0°
O1C17H17108.7°109.5°
O1C17H17A108.6°109.5°
C15C18H18109.5°109.5°
C15C18H18A109.5°109.5°
C15C18H18B109.5°109.5°
H4C4H5113.0°109.5°
H13C13H13A111.9°109.5°
H16C16H16A109.5°109.5°
H16C16H15109.4°109.5°
H16AC16H15109.5°109.4°
H17C17H17A110.3°109.5°
H18C18H18A109.5°109.4°
H18C18H18B109.5°109.5°
H18AC18H18B109.5°109.4°
H19C19H19A109.5°109.4°
H19C19H19B109.5°109.5°
H19AC19H19B109.5°109.5°
H20C20H20A109.5°109.5°
H20C20H20B109.5°109.5°
H20AC20H20B109.5°109.5°
Dihedrals
First atomSecond atomThird atomFourth atomTorsion
(experimental model)
Torsion
(ideal model)
C7C1C8C10179.1°179.8°
C1C7N3C21.3°0.1°
C7C1C8N5179.5°180.0°
C1C7N3C6176.5°180.0°
C1C7N3C9175.6°180.0°
C1C7C9N2176.0°180.0°
C7C1C10N4179.0°180.0°
C7C1C8H80.5°0.0°
C1C7C9H94.0°0.1°
C7C1C10H100.9°0.0°
C1C8N5N40.7°0.1°
C1C8N5H8180.0°179.9°
C8C1C7N333.1°0.0°
C8C1C7C9141.4°180.0°
C8C1C10N40.0°0.2°
C8C1C10H10180.0°179.7°
C5N1C11HN1180.0°180.0°
N1C5C6N23.7°0.3°
N1C5N7C6177.7°179.5°
N1C5C6N3179.9°179.7°
N1C5N7C3178.5°180.0°
C5N1C11S10.3°0.0°
C5N1C11C12179.0°180.0°
N1C11S1N6178.5°180.0°
C11N1C5N75.6°0.0°
C11N1C5C6176.8°179.5°
N1C11S1C12179.5°180.0°
N1C11C12C14178.8°180.0°
N1C11C12H121.2°0.1°
N6S1C11C120.9°0.0°
S1N6C14C120.6°0.0°
S1N6C14C13178.6°179.9°
C2C3C19N7179.2°180.0°
C3C2N3H2180.0°179.7°
C2C3N7C52.8°0.5°
C3C2N3C60.7°0.0°
C3C2N3C7176.7°179.9°
C2C3C19H19179.2°90.0°
C2C3C19H19A60.8°150.0°
C2C3C19H19B59.3°30.0°
N2C6N3C2176.8°180.0°
N2C6C5N7174.0°179.8°
N2C6N3C5177.1°180.0°
N2C6N3C71.1°0.0°
C6N2C9C70.1°0.0°
C6N2C9H9179.8°180.0°
C19C3C2N3178.8°179.8°
C19C3N7C5176.4°179.5°
C19C3C2H21.2°0.1°
C3C19H19H19A120.0°120.0°
C3C19H19H19B120.0°120.0°
C3C19H19AH19B120.0°120.0°
C2N3C6C7177.8°179.9°
C2N3C6C50.3°0.0°
N3C2C3N70.5°0.3°
C2N3C7C9176.9°179.9°
N5N4C10C10.5°0.2°
N5N4C10HN4180.0°180.0°
N4N5C8H8179.3°179.8°
N5N4C10H10179.6°179.8°
N7C5C6N32.4°0.2°
N7C5N1HN1174.4°180.0°
N5C8C1C100.4°0.2°
C8N5N4C100.8°0.0°
C8N5N4HN4179.2°180.0°
N3C6N2C90.7°0.0°
C6N3C7C90.9°0.0°
C6N3C2H2179.2°179.7°
C5C6N3C7178.1°180.0°
C6C5N7C33.8°0.5°
C5C6N2C9177.4°180.0°
C6C5N1HN13.2°0.5°
N3C7C9N20.5°0.0°
N3C7C1C10148.0°179.7°
C7N3C2H23.3°0.2°
N3C7C9H9179.6°179.9°
N7C3C2H2179.5°180.0°
N7C3C19H190.0°90.0°
N7C3C19H19A120.0°30.0°
N7C3C19H19B120.0°150.0°
C4N8C15C13149.8°123.9°
C4N8C13C14117.5°64.4°
C4N8C15C2052.4°64.4°
C4N8C15C1776.2°55.6°
N8C4C16H4120.0°120.1°
N8C4C16H5120.0°120.0°
C4N8C15C18170.8°175.6°
N8C4H4H5115.0°120.1°
C4N8C13H13122.5°175.7°
C4N8C13H13A2.4°55.6°
N8C4C16H16180.0°55.3°
N8C4C16H16A60.0°64.7°
N8C4C16H1560.0°175.4°
C15N8C13C1492.6°171.7°
N8C15C20C17128.2°120.0°
N8C15C20C18124.4°120.0°
N8C15C17C18121.8°120.0°
C15N8C4C16171.4°149.2°
N8C15C17O122.6°175.5°
C15N8C4H468.6°90.8°
C15N8C4H551.4°29.2°
C15N8C13H1327.4°51.7°
C15N8C13H13A147.4°68.3°
N8C15C17H1797.4°64.5°
N8C15C17H17A142.6°55.5°
N8C15C18H18180.0°60.0°
N8C15C18H18A60.0°180.0°
N8C15C18H18B60.0°60.0°
N8C15C20H20180.0°60.0°
N8C15C20H20A60.0°180.0°
N8C15C20H20B60.0°60.0°
N2C9C7H9180.0°179.9°
C9C7C1C1037.5°0.3°
C1C10N4H10180.0°180.0°
C1C10N4HN4179.5°179.9°
C10C1C8H8179.6°179.7°
S1C11C12C140.7°0.0°
C11S1N6C140.9°0.0°
S1C11N1HN1179.7°180.0°
S1C11C12H12179.3°179.9°
C11C12C14H12180.0°179.9°
C11C12C14N60.1°0.1°
C11C12C14C13179.3°179.9°
C12C11N1HN11.0°0.0°
C12C14C13N8157.0°93.6°
C12C14N6C13179.2°179.9°
C12C14C13H1337.0°26.4°
C12C14C13H13A83.0°146.4°
N8C13C14N623.9°86.3°
N8C13C14H13120.0°120.0°
N8C13C14H13A120.0°120.0°
C13N8C15C2097.3°171.7°
C13N8C15C17134.0°68.3°
C13N8C4C1637.3°86.9°
C13N8C15C1821.0°51.7°
C13N8C4H482.7°33.2°
C13N8C4H5157.3°153.2°
N8C13H13H13A116.8°120.1°
N6C14C12H12179.9°180.0°
N6C14C13H13143.9°153.7°
N6C14C13H13A96.1°33.7°
C13C14C12H120.7°0.2°
C14C13H13H13A116.8°119.9°
C20C15C17C18110.0°120.0°
C20C15C17O1150.7°55.4°
C20C15C17H1730.7°175.5°
C20C15C17H17A89.3°64.5°
C20C15C18H1857.1°60.0°
C20C15C18H18A62.9°60.0°
C20C15C18H18B177.1°180.0°
C15C20H20H20A120.0°120.0°
C15C20H20H20B120.0°120.0°
C15C20H20AH20B120.0°120.0°
C15C17O1H17120.0°120.0°
C15C17O1H17A120.0°120.0°
C15C17O1HO1180.0°180.0°
C15C17H17H17A119.0°120.0°
C17C15C18H1859.9°180.0°
C17C15C18H18A179.9°60.0°
C17C15C18H18B60.1°60.0°
C17C15C20H2051.8°60.0°
C17C15C20H20A68.2°60.0°
C17C15C20H20B171.8°180.0°
C16C4H4H5115.0°119.9°
C4C16H16H16A120.0°120.0°
C4C16H16H15120.0°120.1°
C4C16H16AH15120.0°120.0°
O1C17C15C1899.2°64.5°
O1C17H17H17A119.0°120.0°
C18C15C17H17140.8°55.5°
C18C15C17H17A20.8°175.5°
C15C18H18H18A120.0°120.0°
C15C18H18H18B120.0°120.1°
C15C18H18AH18B120.0°120.0°
C18C15C20H2055.6°180.0°
C18C15C20H20A175.6°60.0°
C18C15C20H20B64.4°60.0°
HO1O1C17H1760.0°60.0°
HO1O1C17H17A60.0°60.0°
H4C4C16H1660.0°175.4°
H4C4C16H16A180.0°55.4°
H4C4C16H1560.0°64.5°
H5C4C16H1660.0°64.7°
H5C4C16H16A60.0°175.3°
H5C4C16H15180.0°55.4°
HN4N4C10H100.4°0.2°
H16C16H16AH15120.0°120.0°
H18C18H18AH18B120.0°119.9°
H19C19H19AH19B120.0°120.0°
H20C20H20AH20B120.0°120.0°

226262

PDB entries from 2024-10-16

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