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PRD_002539

Bonds
First atomSecond atomBond order typeDistance
(experimental model)
Distance
(ideal model)
Properties
C1O1sing1.45Å1.45Å
C1C2sing1.51Å1.57Å
C2C8doub1.38Å1.41ÅAromatic
C2C6sing1.38Å1.40ÅAromatic
C3C7sing1.38Å1.39ÅAromatic
C3C6doub1.38Å1.40ÅAromatic
C4C8sing1.38Å1.40ÅAromatic
C4C7doub1.38Å1.39ÅAromatic
C5O1sing1.35Å1.43Å
C5O2doub1.21Å1.22Å
C1H1sing1.09Å1.10Å
C1H2sing1.09Å1.10Å
C3H3sing1.08Å1.08Å
C4H4sing1.08Å1.08Å
C6H5sing1.08Å1.08Å
C7H6sing1.08Å1.08Å
C8H7sing1.08Å1.08Å
N1C9sing1.47Å1.54Å
N1H8sing0.97Å1.00Å
C9C10sing1.51Å1.61Å
C9C11sing1.53Å1.59Å
C9H9sing1.09Å1.10Å
C10O3doub1.21Å1.24Å
C11C12sing1.51Å1.55Å
C11H10sing1.09Å1.10Å
C11H11sing1.09Å1.10Å
C12C13doub1.38Å1.41ÅAromatic
C12C14sing1.38Å1.40ÅAromatic
C13C15sing1.38Å1.40ÅAromatic
C13H12sing1.08Å1.08Å
C14C16doub1.38Å1.40ÅAromatic
C14H13sing1.08Å1.08Å
C15C17doub1.38Å1.39ÅAromatic
C15H14sing1.08Å1.08Å
C16C17sing1.38Å1.39ÅAromatic
C16H15sing1.08Å1.08Å
C17H16sing1.08Å1.08Å
N2C18sing1.47Å1.50Å
N2H17sing0.97Å1.00Å
C18C19sing1.51Å1.61Å
C18C20sing1.53Å1.64Å
C18H18sing1.09Å1.10Å
C19O4doub1.21Å1.24Å
C20C21sing1.51Å1.55Å
C20H19sing1.09Å1.10Å
C20H20sing1.09Å1.10Å
C21C22doub1.38Å1.41ÅAromatic
C21C23sing1.38Å1.40ÅAromatic
C22C24sing1.38Å1.40ÅAromatic
C22H21sing1.08Å1.08Å
C23C25doub1.38Å1.40ÅAromatic
C23H22sing1.08Å1.08Å
C24C26doub1.38Å1.39ÅAromatic
C24H23sing1.08Å1.08Å
C25C26sing1.38Å1.39ÅAromatic
C25H24sing1.08Å1.08Å
C26H25sing1.08Å1.08Å
N3C27sing1.47Å1.49Å
N3H26sing0.97Å1.00Å
C27C28sing1.51Å1.58Å
C27H27sing1.09Å1.10Å
C27H28sing1.09Å1.10Å
C28O5doub1.21Å1.24Å
C28O6sing1.34Å1.27Å
O6H29sing0.97Å0.95Å
C5N1sing1.35Å1.43Å
C10N2sing1.35Å1.43Å
C19N3sing1.35Å1.39Å
Angles
First atomSecond atomThird atomAngle
(experimental model)
Angle
(ideal model)
O1C1C2116.8°109.5°
C1O1C5122.3°117.0°
O1C1H1107.5°109.5°
O1C1H2107.6°109.5°
C1C2C8123.2°120.0°
C1C2C6122.3°120.0°
C2C1H1107.6°109.4°
C2C1H2107.6°109.5°
C8C2C6114.6°120.0°
C2C8C4122.9°120.0°
C2C8H7118.6°120.0°
C2C6C3123.3°120.0°
C2C6H5118.4°120.0°
C7C3C6120.7°120.0°
C3C7C4117.9°120.1°
C7C3H3119.6°120.0°
C3C7H6121.1°119.9°
C6C3H3119.7°120.0°
C3C6H5118.4°120.0°
C8C4C7120.7°120.0°
C8C4H4119.7°120.0°
C4C8H7118.5°120.0°
C7C4H4119.6°120.0°
C4C7H6121.0°120.0°
O1C5O2115.0°120.0°
O1C5N1120.7°120.0°
O2C5N1124.3°120.0°
H1C1H2109.5°109.4°
C9N1H8115.9°120.0°
N1C9C10112.5°109.5°
N1C9C11113.6°109.5°
N1C9H9107.0°109.4°
C9N1C5128.4°120.0°
H8N1C5115.8°120.0°
C10C9C11110.7°109.5°
C10C9H9106.2°109.5°
C9C10O3115.4°120.0°
C9C10N2129.5°120.0°
C11C9H9106.4°109.5°
C9C11C12121.7°109.5°
C9C11H10106.3°109.5°
C9C11H11106.3°109.5°
O3C10N2115.1°120.0°
C12C11H10106.4°109.5°
C12C11H11106.3°109.5°
C11C12C13123.0°120.0°
C11C12C14122.6°120.0°
H10C11H11109.4°109.5°
C13C12C14114.4°120.0°
C12C13C15122.8°120.0°
C12C13H12118.6°120.0°
C12C14C16123.4°120.0°
C12C14H13118.3°120.0°
C15C13H12118.6°120.0°
C13C15C17120.8°120.0°
C13C15H14119.6°120.1°
C16C14H13118.3°120.0°
C14C16C17120.7°120.0°
C14C16H15119.7°120.0°
C17C15H14119.6°120.0°
C15C17C16117.9°120.0°
C15C17H16121.1°120.0°
C17C16H15119.7°120.0°
C16C17H16121.0°120.0°
C18N2H17117.6°120.0°
N2C18C19109.7°109.5°
N2C18C20114.8°109.5°
N2C18H18107.4°109.5°
C18N2C10124.9°120.0°
H17N2C10117.5°120.0°
C19C18C20112.3°109.5°
C19C18H18106.2°109.5°
C18C19O4115.9°120.0°
C18C19N3124.8°120.0°
C20C18H18105.9°109.5°
C18C20C21119.1°109.5°
C18C20H19107.0°109.5°
C18C20H20107.0°109.5°
O4C19N3119.3°120.0°
C21C20H19107.1°109.5°
C21C20H20107.0°109.5°
C20C21C22123.7°119.9°
C20C21C23121.9°120.0°
H19C20H20109.5°109.5°
C22C21C23114.4°120.1°
C21C22C24122.9°119.9°
C21C22H21118.5°120.1°
C21C23C25123.3°120.0°
C21C23H22118.3°120.0°
C24C22H21118.6°120.0°
C22C24C26120.7°120.0°
C22C24H23119.6°120.0°
C25C23H22118.4°120.0°
C23C25C26120.7°120.0°
C23C25H24119.6°120.0°
C26C24H23119.7°120.0°
C24C26C25117.9°120.0°
C24C26H25121.0°120.0°
C26C25H24119.6°120.1°
C25C26H25121.0°120.0°
C27N3H26116.5°120.1°
N3C27C28113.8°109.4°
N3C27H27108.4°109.5°
N3C27H28108.4°109.4°
C27N3C19127.1°120.0°
H26N3C19116.4°120.0°
C28C27H27108.4°109.5°
C28C27H28108.4°109.5°
C27C28O5119.8°120.0°
C27C28O6116.0°120.0°
H27C27H28109.5°109.5°
O5C28O6124.3°120.0°
C28O6H29109.5°117.0°
Dihedrals
First atomSecond atomThird atomFourth atomTorsion
(experimental model)
Torsion
(ideal model)
O1C1C2H1121.0°120.0°
O1C1C2H2121.1°120.1°
O1C1C2C8137.9°90.0°
O1C1C2C642.5°89.7°
C1O1C5O249.7°0.0°
O1C1H1H2116.6°120.0°
C1O1C5N1130.3°180.0°
C1C2C8C6179.6°179.7°
C1C2C6C3179.9°180.0°
C1C2C8C4179.9°180.0°
C2C1O1C594.6°180.0°
C2C1H1H2116.7°120.0°
C1C2C6H50.1°0.0°
C1C2C8H70.2°0.1°
C8C2C6C30.3°0.3°
C2C8C4H7179.9°179.9°
C2C8C4C70.2°0.1°
C8C2C1H1101.1°150.0°
C8C2C1H216.9°30.1°
C2C8C4H4179.9°180.0°
C8C2C6H5179.7°179.7°
C2C6C3C70.2°0.0°
C2C6C3H5180.0°180.0°
C6C2C8C40.3°0.3°
C6C2C1H178.5°30.3°
C6C2C1H2163.6°150.2°
C2C6C3H3179.8°179.7°
C6C2C8H7179.8°179.7°
C7C3C6H3180.0°179.7°
C3C7C4C80.1°0.1°
C3C7C4H6180.0°179.8°
C3C7C4H4180.0°179.7°
C7C3C6H5179.8°180.0°
C6C3C7C40.1°0.2°
C6C3C7H6180.0°180.0°
C8C4C7H4179.9°179.9°
C8C4C7H6180.0°180.0°
C4C7C3H3179.9°179.9°
C7C4C8H7179.9°180.0°
O1C5O2N1179.9°180.0°
C5O1C1H126.5°60.0°
C5O1C1H2144.3°60.0°
O1C5N1C9175.0°180.0°
O1C5N1H84.9°0.0°
O2C5N1C94.9°0.0°
O2C5N1H8175.2°180.0°
H3C3C6H50.2°0.3°
H3C3C7H60.1°0.2°
H4C4C7H60.1°0.1°
H4C4C8H70.0°0.1°
C9N1H8C5180.0°180.0°
N1C9C10C11128.2°120.0°
N1C9C10H9116.7°120.0°
N1C9C11H9117.4°120.0°
N1C9C10O346.3°0.0°
N1C9C11C1271.1°65.0°
N1C9C11H1050.7°55.0°
N1C9C11H11167.2°175.0°
N1C9C10N2134.0°179.9°
H8N1C9C1097.9°25.0°
H8N1C9C11135.5°95.0°
H8N1C9H918.4°145.0°
C10C9C11H9115.0°120.0°
C9C10O3N2179.7°179.9°
C10C9C11C12161.3°175.0°
C10C9C11H1077.0°65.0°
C10C9C11H1139.6°55.0°
C9C10N2C18179.8°180.0°
C9C10N2H170.2°0.1°
C10C9N1C582.1°155.0°
C11C9C10O3174.5°120.0°
C9C11C12H10121.7°120.0°
C9C11C12H11121.7°120.0°
C9C11H10H11114.5°120.0°
C9C11C12C13135.4°90.0°
C9C11C12C1444.5°90.3°
C11C9N1C544.6°85.0°
C11C9C10N25.8°60.0°
H9C9C10O370.4°119.9°
H9C9C11C1246.3°55.0°
H9C9C11H10168.1°175.0°
H9C9C11H1175.4°65.0°
H9C9N1C5161.6°35.0°
H9C9C10N2109.3°60.0°
O3C10N2C180.1°0.1°
O3C10N2H17179.9°180.0°
C12C11H10H11114.4°120.0°
C11C12C13C14179.9°179.8°
C11C12C13C15179.9°180.0°
C11C12C13H120.1°0.0°
C11C12C14C16179.9°180.0°
C11C12C14H130.1°0.0°
H10C11C12C1313.6°30.0°
H10C11C12C14166.2°149.7°
H11C11C12C13102.9°150.0°
H11C11C12C1477.2°29.7°
C12C13C15H12179.9°180.0°
C13C12C14C160.0°0.3°
C13C12C14H13180.0°179.7°
C12C13C15C170.1°0.0°
C12C13C15H14179.9°180.0°
C14C12C13C150.1°0.2°
C14C12C13H12180.0°179.7°
C12C14C16H13180.0°180.0°
C12C14C16C170.0°0.0°
C12C14C16H15180.0°179.9°
C13C15C17H14180.0°180.0°
C13C15C17C160.0°0.2°
C13C15C17H16179.9°180.0°
H12C13C15C17180.0°180.0°
H12C13C15H140.0°0.0°
C14C16C17C150.0°0.2°
C14C16C17H15179.9°179.9°
C14C16C17H16179.9°180.0°
H13C14C16C17180.0°179.9°
H13C14C16H150.0°0.1°
C15C17C16H16179.9°179.8°
C15C17C16H15180.0°179.7°
H14C15C17C16180.0°179.8°
H14C15C17H160.1°0.0°
H15C16C17H160.1°0.1°
C18N2H17C10180.0°179.9°
N2C18C19C20128.9°120.0°
N2C18C19H18115.8°120.0°
N2C18C20H18118.3°120.0°
N2C18C19O453.1°0.0°
N2C18C20C2165.8°65.0°
N2C18C20H1955.6°55.0°
N2C18C20H20172.8°175.0°
N2C18C19N3127.1°180.0°
H17N2C18C19111.0°25.0°
H17N2C18C2016.5°95.1°
H17N2C18H18133.9°145.0°
C19C18C20H18115.5°120.0°
C18C19O4N3179.8°180.0°
C19C18C20C21168.0°175.0°
C19C18C20H1970.7°65.0°
C19C18C20H2046.6°55.0°
C18C19N3C27179.9°180.0°
C18C19N3H260.2°0.0°
C19C18N2C1069.0°154.9°
C20C18C19O475.9°120.0°
C18C20C21H19121.3°120.0°
C18C20C21H20121.3°120.0°
C18C20H19H20115.6°120.0°
C18C20C21C2287.4°90.0°
C18C20C21C2392.8°90.3°
C20C18N2C10163.5°85.1°
C20C18C19N3103.9°60.0°
H18C18C19O4168.9°120.0°
H18C18C20C2152.5°55.0°
H18C18C20H19173.9°175.0°
H18C18C20H2068.9°65.0°
H18C18N2C1046.0°34.9°
H18C18C19N311.3°60.1°
O4C19N3C270.1°0.0°
O4C19N3H26180.0°180.0°
C21C20H19H20115.7°120.0°
C20C21C22C23179.8°179.7°
C20C21C22C24179.9°180.0°
C20C21C22H210.1°0.0°
C20C21C23C25179.9°180.0°
C20C21C23H220.1°0.0°
H19C20C21C22151.3°30.0°
H19C20C21C2328.5°149.7°
H20C20C21C2233.9°150.0°
H20C20C21C23145.8°29.7°
C21C22C24H21180.0°180.0°
C22C21C23C250.1°0.3°
C22C21C23H22179.9°179.8°
C21C22C24C260.1°0.0°
C21C22C24H23179.9°179.9°
C23C21C22C240.1°0.3°
C23C21C22H21179.9°179.7°
C21C23C25H22180.0°179.9°
C21C23C25C260.0°0.1°
C21C23C25H24180.0°180.0°
C22C24C26H23180.0°180.0°
C22C24C26C250.0°0.2°
C22C24C26H25180.0°180.0°
H21C22C24C26179.9°180.0°
H21C22C24H230.1°0.1°
C23C25C26C240.0°0.2°
C23C25C26H24180.0°180.0°
C23C25C26H25179.9°180.0°
H22C23C25C26180.0°180.0°
H22C23C25H240.0°0.0°
C24C26C25H25180.0°179.8°
C24C26C25H24179.9°179.8°
H23C24C26C25180.0°179.8°
H23C24C26H250.1°0.0°
H24C25C26H250.1°0.0°
C27N3H26C19180.0°180.0°
N3C27C28H27120.6°120.0°
N3C27C28H28120.6°119.9°
N3C27H27H28118.0°120.0°
N3C27C28O5155.9°0.0°
N3C27C28O624.0°180.0°
H26N3C27C2859.6°0.0°
H26N3C27H2761.0°120.0°
H26N3C27H28179.8°120.0°
C28C27H27H28118.1°120.0°
C27C28O5O6179.8°180.0°
C27C28O6H29179.9°180.0°
C28C27N3C19120.3°180.0°
H27C27C28O583.5°120.0°
H27C27C28O696.6°60.0°
H27C27N3C19119.1°60.0°
H28C27C28O535.3°119.9°
H28C27C28O6144.6°60.0°
H28C27N3C190.3°60.0°
O5C28O6H290.0°0.1°

238895

PDB entries from 2025-07-16

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