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A1AI8

Bonds
First atomSecond atomBond order typeDistance
(experimental model)
Distance
(ideal model)
Properties
C1Csing1.53Å1.52Å
NC1sing1.47Å1.47Å
C2Nsing1.38Å1.36Å
C2N1doub1.33Å1.35ÅAromatic
N1C3sing1.32Å1.34ÅAromatic
C3N2doub1.32Å1.34ÅAromatic
N2C4sing1.33Å1.34ÅAromatic
C4N3sing1.37Å1.37ÅAromatic
N3C5sing1.37Å1.38ÅAromatic
C5C6doub1.34Å1.36ÅAromatic
C6C7sing1.46Å1.43ÅAromatic
C7C2sing1.40Å1.42ÅAromatic
C4C7doub1.41Å1.40ÅAromatic
C8C1sing1.53Å1.55Å
C8C9sing1.55Å1.53Å
C9C10sing1.54Å1.50Å
C10Osing1.44Å1.44Å
OC11sing1.44Å1.42Å
C11C8sing1.55Å1.52Å
N3H1sing0.97Å1.00Å
C5H8sing1.08Å1.08Å
C6H9sing1.08Å1.08Å
C8H2sing1.09Å1.10Å
C10H12sing1.09Å1.10Å
C10H13sing1.09Å1.10Å
CH5sing1.09Å1.10Å
CH4sing1.09Å1.10Å
CH3sing1.09Å1.10Å
C1Hsing1.09Å1.10Å
C11H14sing1.09Å1.10Å
C11H15sing1.09Å1.10Å
C9H10sing1.09Å1.10Å
C9H11sing1.09Å1.10Å
NH6sing0.97Å1.00Å
C3H7sing1.08Å1.08Å
Angles
First atomSecond atomThird atomAngle
(experimental model)
Angle
(ideal model)
CC1N111.7°109.4°
CC1C8112.8°109.5°
C1CH5109.5°109.5°
C1CH4109.5°109.4°
C1CH3109.5°109.5°
CC1H106.4°109.5°
C1NC2124.7°120.0°
NC1C8112.5°109.4°
NC1H106.9°109.5°
C1NH6105.5°120.0°
NC2N1117.8°120.9°
NC2C7121.3°120.8°
C2NH6105.6°120.0°
C2N1C3116.3°121.1°
N1C2C7120.8°118.3°
N1C3N2129.1°122.7°
N1C3H7115.4°118.6°
C3N2C4113.0°120.7°
N2C3H7115.5°118.7°
N2C4N3126.5°134.3°
N2C4C7125.2°118.6°
C4N3C5108.0°110.0°
N3C4C7108.2°107.1°
C4N3H1126.0°124.9°
N3C5C6110.3°109.8°
C5N3H1126.0°125.1°
N3C5H8124.9°125.1°
C5C6C7106.6°106.8°
C6C5H8124.8°125.1°
C5C6H9126.7°126.6°
C6C7C2137.8°135.2°
C6C7C4106.8°106.2°
C7C6H9126.7°126.6°
C2C7C4115.4°118.6°
C1C8C9116.4°110.9°
C1C8C11116.4°110.9°
C1C8H2107.0°110.8°
C8C1H106.1°109.5°
C8C9C10104.7°104.2°
C9C8C11102.0°102.1°
C9C8H2107.2°110.9°
C8C9H10110.6°110.5°
C8C9H11110.6°110.5°
C9C10O108.4°107.3°
C9C10H12109.7°109.9°
C9C10H13109.8°110.0°
C10C9H10110.6°110.5°
C10C9H11110.7°110.5°
C10OC11107.6°107.0°
OC10H12109.8°109.8°
OC10H13109.7°109.9°
OC11C8105.8°103.5°
OC11H14110.4°110.6°
OC11H15110.4°110.8°
C11C8H2107.3°110.9°
C8C11H14110.4°110.6°
C8C11H15110.4°110.6°
H12C10H13109.5°109.9°
H5CH4109.4°109.5°
H5CH3109.4°109.5°
H4CH3109.5°109.4°
H14C11H15109.5°110.6°
H10C9H11109.5°110.5°
Dihedrals
First atomSecond atomThird atomFourth atomTorsion
(experimental model)
Torsion
(ideal model)
CC1NC8128.0°120.0°
CC1NH115.9°120.0°
CC1NC2122.2°85.0°
CC1C8H116.1°120.0°
CC1C8C9114.6°179.3°
CC1C8C11125.1°68.0°
CC1C8H25.2°55.6°
C1CH5H4120.0°120.0°
C1CH5H3120.0°120.0°
C1CH4H3120.0°120.0°
CC1NH60.1°95.0°
C1NC2H6122.0°180.0°
C1NC2N13.3°0.0°
C1NC2C7178.6°180.0°
NC1C8H116.5°120.0°
NC1C8C912.9°59.3°
NC1C8C11107.4°172.1°
NC1C8H2132.7°64.3°
NC1CH5180.0°54.7°
NC1CH460.0°174.8°
NC1CH360.0°65.3°
NC2N1C7178.2°180.0°
NC2N1C3174.0°180.0°
NC2C7C62.8°0.1°
NC2C7C4176.4°180.0°
C2NC1C8109.8°155.0°
C2NC1H6.2°35.0°
C2N1C3N24.4°0.0°
N1C2C7C6179.1°179.9°
N1C2C7C41.7°0.0°
N1C2NH6118.8°179.9°
C2N1C3H7175.6°180.0°
N1C3N2H7180.0°180.0°
N1C3N2C41.6°0.0°
C3N1C2C74.2°0.0°
C3N2C4N3179.9°179.9°
C3N2C4C71.3°0.0°
N2C4N3C7179.0°179.9°
N2C4N3C5178.8°179.9°
N2C4C7C6178.3°179.9°
N2C4C7C21.2°0.0°
N2C4N3H11.2°0.1°
C4N2C3H7178.4°180.0°
C4N3C5H1180.0°180.0°
C4N3C5C60.5°0.0°
N3C4C7C60.8°0.0°
N3C4C7C2179.8°179.9°
C4N3C5H8179.6°180.0°
N3C5C6H8180.0°179.9°
N3C5C6C70.9°0.0°
C5N3C4C70.2°0.0°
N3C5C6H9179.1°179.9°
C5C6C7H9180.0°179.9°
C5C6C7C2179.7°179.9°
C5C6C7C41.0°0.0°
C6C5N3H1179.6°180.0°
C6C7C2C4179.2°179.9°
C7C6C5H8179.1°180.0°
C2C7C6H90.3°0.2°
C7C2NH659.4°0.0°
C7C4N3H1179.8°180.0°
C4C7C6H9179.0°179.9°
C1C8C9C11127.8°118.2°
C1C8C9H2119.7°123.6°
C1C8C9C10105.7°139.1°
C1C8C11O94.2°155.2°
C1C8C11H2119.8°123.6°
C8C1CH552.1°174.7°
C8C1CH467.9°65.2°
C8C1CH3172.1°54.7°
C1C8C11H1425.2°86.3°
C1C8C11H15146.4°36.6°
C1C8C9H1013.5°20.3°
C1C8C9H11135.0°102.3°
C8C1NH6128.1°25.0°
C8C9C10H10119.2°118.7°
C8C9C10H11119.2°118.7°
C8C9C10O4.0°2.1°
C9C8C11O33.5°37.0°
C9C8C11H2112.5°118.2°
C8C9C10H12115.9°121.4°
C8C9C10H13123.8°117.4°
C9C8C1H129.4°60.7°
C9C8C11H14153.0°155.5°
C9C8C11H1585.9°81.7°
C8C9H10H11122.2°122.6°
C9C10OH12119.8°119.4°
C9C10OH13119.8°119.6°
C9C10OC1117.8°26.5°
C10C9C8C1122.1°20.9°
C10C9C8H2134.6°97.4°
C9C10H12H13120.5°121.2°
C10C9H10H11122.2°122.6°
C10OC11C832.4°40.1°
OC10H12H13120.5°121.0°
C10OC11H14151.9°158.6°
C10OC11H1587.0°78.5°
OC10C9H10123.2°120.7°
OC10C9H11115.3°116.6°
OC11C8H14119.4°118.5°
OC11C8H15119.4°118.7°
OC11C8H2146.0°81.2°
C11OC10H12137.6°145.9°
C11OC10H13102.1°93.1°
OC11H14H15121.7°123.1°
C11C8C1H9.1°52.1°
C8C11H14H15121.7°122.8°
C11C8C9H10141.3°97.9°
C11C8C9H1197.2°139.5°
H1N3C5H80.4°0.0°
H8C5C6H90.9°0.1°
H2C8C1H110.8°175.7°
H2C8C11H1494.5°37.3°
H2C8C11H1526.6°160.1°
H2C8C9H10106.1°143.9°
H2C8C9H1115.4°21.3°
H12C10C9H103.4°119.9°
H12C10C9H11124.9°2.8°
H13C10C9H10117.0°1.2°
H13C10C9H114.5°123.9°
H5CH4H3120.0°120.0°
H5CC1H63.8°65.3°
H4CC1H176.2°54.8°
H3CC1H56.2°174.7°
HC1NH6115.8°145.0°

222036

PDB entries from 2024-07-03

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