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PRD_001052

Bonds
First atomSecond atomBond order typeDistance
(experimental model)
Distance
(ideal model)
Properties
C1O1doub1.21Å1.24Å
C1C2sing1.51Å1.51Å
C2H1sing1.09Å1.10Å
C2H2sing1.09Å1.10Å
C2H3sing1.09Å1.10Å
N1C3sing1.46Å1.47Å
N1H4sing0.97Å1.00Å
C3C4sing1.51Å1.52Å
C3C5sing1.53Å1.54Å
C3H5sing1.09Å1.10Å
C4O2doub1.21Å1.23Å
C5C6sing1.51Å1.52Å
C5H6sing1.09Å1.10Å
C5H7sing1.09Å1.10Å
C6O3doub1.21Å1.26Å
C6O4sing1.34Å1.26Å
O4H8sing0.97Å0.95Å
N2C7sing1.46Å1.47Å
N2H9sing0.97Å1.00Å
C7C8sing1.51Å1.54Å
C7C9sing1.53Å1.56Å
C7H10sing1.09Å1.10Å
C8O5doub1.21Å1.23Å
C9C10sing1.53Å1.55Å
C9C11sing1.53Å1.50Å
C9H11sing1.09Å1.10Å
C10H12sing1.09Å1.10Å
C10H13sing1.09Å1.10Å
C10H14sing1.09Å1.10Å
C11H15sing1.09Å1.10Å
C11H16sing1.09Å1.10Å
C11H17sing1.09Å1.10Å
N3C12sing1.47Å1.48Å
N3H18sing0.97Å1.00Å
C12C13sing1.51Å1.53Å
C12C14sing1.53Å1.53Å
C12H19sing1.09Å1.10Å
C13O6doub1.21Å1.23Å
C14H20sing1.09Å1.10Å
C14H21sing1.09Å1.10Å
C14H22sing1.09Å1.10Å
N4C15sing1.47Å1.47Å
N4H23sing0.97Å1.00Å
C15C16sing1.51Å1.54Å
C15C17sing1.53Å1.53Å
C15H24sing1.09Å1.10Å
C16O7doub1.21Å1.26Å
C16H25sing1.08Å1.08Å
C17C18sing1.51Å1.50Å
C17H26sing1.09Å1.10Å
C17H27sing1.09Å1.10Å
C18O8doub1.21Å1.25Å
C18O9sing1.34Å1.26Å
O9H28sing0.97Å0.95Å
C1N1sing1.35Å1.33Å
C4N2sing1.35Å1.34Å
C8N3sing1.35Å1.34Å
C13N4sing1.35Å1.33Å
Angles
First atomSecond atomThird atomAngle
(experimental model)
Angle
(ideal model)
O1C1C2121.9°120.0°
O1C1N1120.9°120.0°
C1C2H1109.5°109.4°
C1C2H2109.5°109.5°
C1C2H3109.5°109.4°
C2C1N1117.0°120.0°
H1C2H2109.4°109.6°
H1C2H3109.5°109.5°
H2C2H3109.5°109.4°
C3N1H4119.7°120.1°
N1C3C4110.4°109.5°
N1C3C5110.7°109.5°
N1C3H5108.6°109.5°
C3N1C1120.6°120.0°
H4N1C1119.7°120.0°
C4C3C5111.6°109.4°
C4C3H5107.9°109.5°
C3C4O2120.4°120.0°
C3C4N2116.3°120.0°
C5C3H5107.6°109.5°
C3C5C6112.3°109.4°
C3C5H6108.8°109.4°
C3C5H7108.8°109.5°
O2C4N2123.3°120.0°
C6C5H6108.8°109.5°
C6C5H7108.8°109.5°
C5C6O3118.3°120.1°
C5C6O4119.1°119.9°
H6C5H7109.5°109.5°
O3C6O4122.6°120.0°
C6O4H8109.5°117.0°
C7N2H9118.4°119.9°
N2C7C8108.9°109.5°
N2C7C9112.1°109.4°
N2C7H10109.3°109.4°
C7N2C4123.1°120.1°
H9N2C4118.4°120.0°
C8C7C9109.9°109.5°
C8C7H10108.4°109.5°
C7C8O5119.7°120.0°
C7C8N3117.4°120.0°
C9C7H10108.1°109.4°
C7C9C10111.4°109.5°
C7C9C11111.3°109.5°
C7C9H11107.9°109.4°
O5C8N3122.8°120.0°
C10C9C11109.5°109.5°
C10C9H11108.0°109.5°
C9C10H12109.5°109.4°
C9C10H13109.5°109.5°
C9C10H14109.5°109.4°
C11C9H11108.7°109.5°
C9C11H15109.5°109.5°
C9C11H16109.5°109.5°
C9C11H17109.4°109.5°
H12C10H13109.5°109.5°
H12C10H14109.5°109.5°
H13C10H14109.5°109.5°
H15C11H16109.4°109.4°
H15C11H17109.5°109.4°
H16C11H17109.5°109.5°
C12N3H18119.1°120.0°
N3C12C13114.7°109.5°
N3C12C14110.0°109.4°
N3C12H19107.9°109.5°
C12N3C8121.7°120.0°
H18N3C8119.1°120.0°
C13C12C14109.3°109.5°
C13C12H19107.3°109.5°
C12C13O6120.4°120.0°
C12C13N4116.5°120.0°
C14C12H19107.3°109.4°
C12C14H20109.5°109.4°
C12C14H21109.5°109.5°
C12C14H22109.5°109.5°
O6C13N4123.1°120.0°
H20C14H21109.4°109.5°
H20C14H22109.4°109.5°
H21C14H22109.5°109.5°
C15N4H23118.5°120.0°
N4C15C16114.2°109.5°
N4C15C17110.3°109.4°
N4C15H24108.0°109.4°
C15N4C13123.0°120.0°
H23N4C13118.5°120.0°
C16C15C17109.5°109.5°
C16C15H24107.2°109.5°
C15C16O7121.5°120.0°
C15C16H25119.2°120.0°
C17C15H24107.3°109.5°
C15C17C18112.3°109.4°
C15C17H26108.8°109.5°
C15C17H27108.8°109.4°
O7C16H25119.3°120.0°
C18C17H26108.8°109.5°
C18C17H27108.8°109.5°
C17C18O8117.4°120.0°
C17C18O9117.7°120.0°
H26C17H27109.4°109.5°
O8C18O9124.9°120.0°
C18O9H28109.5°117.0°
Dihedrals
First atomSecond atomThird atomFourth atomTorsion
(experimental model)
Torsion
(ideal model)
O1C1C2N1174.5°179.7°
O1C1C2H10.0°0.0°
O1C1C2H2120.0°120.1°
O1C1C2H3120.0°120.0°
O1C1N1C35.6°4.9°
O1C1N1H4174.4°175.0°
C1C2H1H2120.0°120.0°
C1C2H1H3120.0°120.0°
C1C2H2H3120.0°119.9°
C2C1N1C3179.9°174.8°
C2C1N1H40.1°5.3°
H1C2H2H3120.0°120.1°
H1C2C1N1174.5°179.7°
H2C2C1N154.5°59.7°
H3C2C1N165.5°60.2°
C3N1H4C1180.0°180.0°
N1C3C4C5123.5°120.0°
N1C3C4H5118.5°120.0°
N1C3C5H5118.5°120.1°
N1C3C4O243.4°0.1°
N1C3C5C666.6°64.2°
N1C3C5H653.9°55.8°
N1C3C5H7173.0°175.8°
N1C3C4N2134.6°180.0°
H4N1C3C496.3°94.3°
H4N1C3C527.8°25.6°
H4N1C3H5145.7°145.6°
C4C3C5H5118.2°120.0°
C3C4O2N2177.9°180.0°
C4C3C5C6170.1°175.9°
C4C3C5H669.5°64.2°
C4C3C5H749.7°55.9°
C3C4N2C7178.0°180.0°
C3C4N2H92.0°0.0°
C4C3N1C183.7°85.7°
C5C3C4O280.1°120.0°
C3C5C6H6120.4°119.9°
C3C5C6H7120.4°120.0°
C3C5H6H7118.7°120.0°
C3C5C6O350.1°5.8°
C3C5C6O4130.4°174.2°
C5C3N1C1152.2°154.3°
C5C3C4N2101.9°60.0°
H5C3C4O2161.9°120.0°
H5C3C5C651.9°55.9°
H5C3C5H6172.4°175.8°
H5C3C5H768.5°64.1°
H5C3N1C134.3°34.3°
H5C3C4N216.2°60.0°
O2C4N2C74.0°0.0°
O2C4N2H9176.0°179.9°
C6C5H6H7118.7°120.1°
C5C6O3O4179.4°180.0°
C5C6O4H8179.4°180.0°
H6C5C6O3170.6°125.7°
H6C5C6O410.0°54.3°
H7C5C6O370.3°114.2°
H7C5C6O4109.1°65.8°
O3C6O4H80.0°0.1°
C7N2H9C4180.0°180.0°
N2C7C8C9123.2°120.0°
N2C7C8H10118.8°120.0°
N2C7C9H10120.6°119.9°
N2C7C8O514.1°17.7°
N2C7C9C1057.8°64.7°
N2C7C9C1164.7°55.3°
N2C7C9H11176.2°175.3°
N2C7C8N3168.3°162.2°
H9N2C7C843.6°25.0°
H9N2C7C978.3°95.0°
H9N2C7H10161.8°145.1°
C8C7C9H10118.1°120.1°
C7C8O5N3177.5°179.9°
C8C7C9C10179.1°175.3°
C8C7C9C1156.6°64.7°
C8C7C9H1162.5°55.2°
C7C8N3C12179.5°175.0°
C7C8N3H180.5°5.1°
C8C7N2C4136.4°155.0°
C9C7C8O5109.2°102.3°
C7C9C10C11123.5°120.0°
C7C9C10H11118.3°119.9°
C7C9C11H11118.6°119.9°
C7C9C10H12180.0°67.9°
C7C9C10H1360.0°172.1°
C7C9C10H1460.0°52.1°
C7C9C11H15180.0°59.9°
C7C9C11H1660.0°179.9°
C7C9C11H1760.0°60.1°
C9C7N2C4101.7°85.0°
C9C7C8N368.5°77.8°
H10C7C8O5132.9°137.7°
H10C7C9C1062.8°55.2°
H10C7C9C11174.7°175.2°
H10C7C9H1155.6°64.8°
H10C7N2C418.2°35.0°
H10C7C8N349.5°42.3°
O5C8N3C122.9°4.9°
O5C8N3H18177.1°175.0°
C10C9C11H11117.8°120.1°
C9C10H12H13120.0°120.0°
C9C10H12H14120.0°120.0°
C9C10H13H14120.0°120.0°
C10C9C11H1556.4°180.0°
C10C9C11H1663.6°60.0°
C10C9C11H17176.4°60.0°
C11C9C10H1256.5°52.2°
C11C9C10H13176.5°67.9°
C11C9C10H1463.5°172.1°
C9C11H15H16120.0°120.0°
C9C11H15H17120.0°120.0°
C9C11H16H17120.0°120.0°
H11C9C10H1261.7°172.2°
H11C9C10H1358.3°52.1°
H11C9C10H14178.3°67.8°
H11C9C11H1561.4°60.0°
H11C9C11H16178.6°60.0°
H11C9C11H1758.6°180.0°
H12C10H13H14120.0°120.0°
H15C11H16H17120.0°119.9°
C12N3H18C8180.0°179.9°
N3C12C13C14124.0°120.0°
N3C12C13H19119.8°120.1°
N3C12C14H19117.1°120.0°
N3C12C13O640.9°0.0°
N3C12C14H20180.0°180.0°
N3C12C14H2160.0°60.0°
N3C12C14H2260.0°60.0°
N3C12C13N4140.9°179.9°
H18N3C12C1386.9°25.0°
H18N3C12C1436.8°95.0°
H18N3C12H19153.5°145.0°
C13C12C14H19116.1°120.0°
C12C13O6N4178.1°179.9°
C13C12C14H2053.2°60.0°
C13C12C14H21173.2°180.0°
C13C12C14H2266.8°60.0°
C12C13N4C15171.1°180.0°
C12C13N4H238.9°0.0°
C13C12N3C893.1°154.9°
C14C12C13O683.1°119.9°
C12C14H20H21120.0°120.0°
C12C14H20H22120.0°120.0°
C12C14H21H22120.0°120.0°
C14C12N3C8143.2°85.1°
C14C12C13N495.1°60.0°
H19C12C13O6160.8°120.1°
H19C12C14H2062.9°60.0°
H19C12C14H2157.1°60.0°
H19C12C14H22177.1°179.9°
H19C12N3C826.4°34.9°
H19C12C13N421.0°60.0°
O6C13N4C157.1°0.0°
O6C13N4H23172.9°179.9°
H20C14H21H22120.0°120.1°
C15N4H23C13180.0°180.0°
N4C15C16C17124.2°120.0°
N4C15C16H24119.6°120.0°
N4C15C17H24117.5°120.0°
N4C15C16O7142.6°0.0°
N4C15C16H2537.3°180.0°
N4C15C17C18102.2°65.0°
N4C15C17H2618.2°55.0°
N4C15C17H27137.3°175.0°
H23N4C15C1699.7°95.0°
H23N4C15C1724.0°25.0°
H23N4C15H24141.1°145.1°
C16C15C17H24116.0°120.0°
C15C16O7H25180.0°180.0°
C16C15C17C18131.3°175.0°
C16C15C17H26108.3°65.0°
C16C15C17H2710.9°55.0°
C16C15N4C1380.3°85.0°
C17C15C16O718.4°120.0°
C17C15C16H25161.6°60.0°
C15C17C18H26120.4°120.0°
C15C17C18H27120.4°119.9°
C15C17H26H27118.7°120.0°
C15C17C18O8158.0°0.0°
C15C17C18O922.0°180.0°
C17C15N4C13156.0°155.0°
H24C15C16O797.7°120.0°
H24C15C16H2582.3°60.1°
H24C15C17C1815.2°55.0°
H24C15C17H26135.7°175.0°
H24C15C17H27105.2°65.0°
H24C15N4C1338.9°35.0°
C18C17H26H27118.7°120.0°
C17C18O8O9180.0°180.0°
C17C18O9H28180.0°180.0°
H26C17C18O837.6°120.0°
H26C17C18O9142.4°60.0°
H27C17C18O881.5°120.0°
H27C17C18O998.5°60.0°
O8C18O9H280.0°0.0°

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