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A1AJJ

Bonds
First atomSecond atomBond order typeDistance
(experimental model)
Distance
(ideal model)
Properties
CC1sing1.51Å1.51Å
C1C2doub1.38Å1.39ÅAromatic
C2C3sing1.38Å1.38ÅAromatic
C3C4doub1.38Å1.38ÅAromatic
SC4sing1.76Å1.76Å
OSdoub1.42Å1.44Å
O1Sdoub1.42Å1.43Å
NSsing1.66Å1.62Å
C5Nsing1.40Å1.42Å
C5C6doub1.39Å1.39ÅAromatic
C6C7sing1.38Å1.39ÅAromatic
C7C8doub1.38Å1.36ÅAromatic
C8C9sing1.38Å1.39ÅAromatic
C9C10doub1.38Å1.37ÅAromatic
C10C5sing1.39Å1.38ÅAromatic
FC10sing1.35Å1.35Å
C4C11sing1.38Å1.38ÅAromatic
C11C12doub1.40Å1.40ÅAromatic
C1C12sing1.40Å1.41ÅAromatic
C12C13sing1.48Å1.50Å
C13O2doub1.22Å1.24Å
N1C13sing1.35Å1.36Å
C14N1sing1.40Å1.41Å
C14C15doub1.39Å1.41ÅAromatic
C15N2sing1.32Å1.35ÅAromatic
N2C16doub1.33Å1.34ÅAromatic
C16N3sing1.37Å1.35ÅAromatic
N3N4sing1.40Å1.37ÅAromatic
N4C17doub1.30Å1.32ÅAromatic
C17C18sing1.46Å1.42ÅAromatic
C16C18sing1.41Å1.40ÅAromatic
C18C19doub1.40Å1.39ÅAromatic
C19C14sing1.39Å1.40ÅAromatic
N1H12sing0.97Å1.00Å
N3Hsing0.97Å1.00Å
C6H7sing1.08Å1.08Å
C7H8sing1.08Å1.08Å
C8H9sing1.08Å1.08Å
C15H13sing1.08Å1.08Å
C17H14sing1.08Å1.08Å
C19H15sing1.08Å1.08Å
CH2sing1.09Å1.10Å
CH1sing1.09Å1.10Å
CH3sing1.09Å1.10Å
C11H11sing1.08Å1.08Å
C3H5sing1.08Å1.08Å
C2H4sing1.08Å1.08Å
NH6sing0.97Å1.00Å
C9H10sing1.08Å1.08Å
Angles
First atomSecond atomThird atomAngle
(experimental model)
Angle
(ideal model)
CC1C2119.7°120.1°
CC1C12122.1°120.1°
C1CH2109.5°109.4°
C1CH1109.4°109.4°
C1CH3109.5°109.5°
C1C2C3122.0°120.2°
C2C1C12118.1°119.8°
C1C2H4119.0°119.9°
C2C3C4119.2°120.3°
C2C3H5120.4°119.9°
C3C2H4119.0°120.0°
C3C4S119.8°119.9°
C3C4C11120.6°120.1°
C4C3H5120.4°119.8°
C4SO109.0°106.4°
C4SO1108.0°106.4°
C4SN107.9°107.2°
SC4C11119.6°119.9°
OSO1120.4°123.2°
OSN103.9°106.4°
O1SN107.0°106.4°
SNC5132.6°119.9°
SNH6103.4°120.0°
NC5C6123.2°120.1°
NC5C10119.4°120.1°
C5NH6103.4°120.0°
C5C6C7120.7°120.0°
C6C5C10117.4°119.8°
C5C6H7119.7°120.0°
C6C7C8120.5°120.1°
C7C6H7119.7°120.0°
C6C7H8119.8°119.9°
C7C8C9119.9°120.1°
C8C7H8119.8°119.9°
C7C8H9120.0°120.0°
C8C9C10118.4°120.1°
C9C8H9120.0°119.9°
C8C9H10120.8°120.0°
C9C10C5123.0°119.9°
C9C10F119.9°120.1°
C10C9H10120.8°119.9°
C5C10F116.9°120.1°
C4C11C12120.0°119.8°
C4C11H11120.0°120.1°
C11C12C1120.0°119.7°
C11C12C13119.4°120.1°
C12C11H11120.0°120.1°
C1C12C13120.3°120.1°
C12C13O2121.1°120.0°
C12C13N1113.5°120.0°
O2C13N1125.1°120.0°
C13N1C14129.1°120.0°
C13N1H12115.5°120.0°
N1C14C15123.3°120.3°
N1C14C19118.6°120.3°
C14N1H12115.5°120.0°
C14C15N2125.3°121.5°
C15C14C19118.1°119.4°
C14C15H13117.3°119.3°
C15N2C16114.0°121.7°
N2C15H13117.3°119.3°
N2C16N3126.4°133.4°
N2C16C18126.2°120.1°
C16N3N4111.2°109.2°
N3C16C18107.1°106.5°
C16N3H124.4°125.4°
N3N4C17106.2°110.1°
N4N3H124.4°125.4°
N4C17C18111.2°107.7°
N4C17H14124.4°126.2°
C17C18C16104.3°106.5°
C17C18C19137.3°134.2°
C18C17H14124.4°126.2°
C16C18C19117.8°119.3°
C18C19C14118.4°118.0°
C18C19H15120.8°121.0°
C14C19H15120.8°121.0°
H2CH1109.5°109.5°
H2CH3109.5°109.5°
H1CH3109.4°109.5°
Dihedrals
First atomSecond atomThird atomFourth atomTorsion
(experimental model)
Torsion
(ideal model)
CC1C2C12175.2°179.9°
CC1C2C3171.5°179.9°
CC1C12C11170.6°180.0°
CC1C12C1315.6°0.1°
C1CH2H1120.0°120.0°
C1CH2H3120.0°120.0°
C1CH1H3120.0°120.0°
CC1C2H48.5°0.0°
C1C2C3H4180.0°179.9°
C1C2C3C40.6°0.1°
C2C1C12C114.5°0.1°
C2C1C12C13169.3°180.0°
C2C1CH287.6°96.3°
C2C1CH1152.4°143.7°
C2C1CH332.4°23.7°
C1C2C3H5179.4°180.0°
C2C3C4H5180.0°179.9°
C2C3C4S178.6°179.8°
C2C3C4C111.8°0.1°
C3C2C1C123.7°0.1°
C3C4SC11179.7°179.7°
C3C4SO122.6°23.2°
C3C4SO19.9°156.2°
C3C4SN125.2°90.3°
C3C4C11C120.9°0.1°
C3C4C11H11179.1°180.0°
C4C3C2H4179.4°180.0°
C4SOO1125.5°123.0°
C4SON114.9°114.1°
C4SO1N115.9°114.1°
C4SNC549.3°59.9°
SC4C11C12179.4°179.7°
SC4C11H110.6°0.3°
SC4C3H51.5°0.3°
C4SNH6172.2°120.0°
OSO1N118.0°122.9°
OSNC5164.9°53.7°
OSC4C1157.1°156.5°
OSNH672.2°126.4°
O1SNC566.7°173.4°
O1SC4C11170.5°23.5°
O1SNH656.2°6.5°
SNC5H6122.9°179.9°
SNC5C618.2°35.6°
SNC5C10163.4°144.8°
NSC4C1155.1°90.0°
NC5C6C10178.4°179.6°
NC5C6C7176.0°180.0°
NC5C10C9174.9°179.8°
NC5C10F8.8°0.1°
NC5C6H74.0°0.1°
C5C6C7H7180.0°179.9°
C5C6C7C80.6°0.1°
C6C5C10C93.6°0.6°
C6C5C10F172.7°179.7°
C5C6C7H8179.4°179.9°
C6C5NH6104.7°144.4°
C6C7C8H8180.0°180.0°
C6C7C8C92.6°0.0°
C7C6C5C102.4°0.4°
C6C7C8H9177.4°180.0°
C7C8C9H9180.0°180.0°
C7C8C9C101.5°0.3°
C8C7C6H7179.4°180.0°
C7C8C9H10178.5°180.0°
C8C9C10H10180.0°179.8°
C8C9C10C51.7°0.6°
C8C9C10F174.6°179.7°
C9C8C7H8177.3°179.9°
C9C10C5F176.3°179.7°
C10C9C8H9178.5°179.7°
C10C5C6H7177.6°179.7°
C10C5NH673.7°35.2°
C5C10C9H10178.3°179.7°
FC10C9H105.5°0.0°
C4C11C12H11180.0°179.9°
C4C11C12C12.3°0.1°
C4C11C12C13171.6°180.0°
C11C4C3H5178.2°180.0°
C11C12C1C13173.8°179.9°
C11C12C13O249.2°174.3°
C11C12C13N1136.4°5.6°
C1C12C13O2136.9°5.8°
C1C12C13N137.5°174.3°
C12C1CH287.4°83.7°
C12C1CH132.7°36.3°
C12C1CH3152.6°156.3°
C1C12C11H11177.7°180.0°
C12C1C2H4176.3°180.0°
C12C13O2N1173.7°179.9°
C12C13N1C14158.5°177.9°
C12C13N1H1221.5°2.3°
C13C12C11H118.4°0.1°
O2C13N1C1415.6°2.2°
O2C13N1H12164.4°177.6°
C13N1C14H12180.0°179.8°
C13N1C14C15140.1°145.6°
C13N1C14C1940.5°34.4°
N1C14C15C19179.4°180.0°
N1C14C15N2177.8°180.0°
N1C14C19C18178.5°180.0°
N1C14C15H132.2°0.0°
N1C14C19H151.5°0.1°
C14C15N2H13180.0°179.9°
C14C15N2C161.1°0.1°
C15C14C19C182.1°0.0°
C15C14N1H1239.9°34.6°
C15C14C19H15177.9°180.0°
C15N2C16N3171.7°179.9°
C15N2C16C181.4°0.0°
N2C15C14C192.9°0.1°
N2C16N3C18174.2°180.0°
N2C16N3N4174.5°180.0°
N2C16C18C17174.4°179.8°
N2C16C18C192.0°0.0°
N2C16N3H5.5°0.3°
C16N2C15H13178.9°180.0°
C16N3N4H180.0°179.6°
C16N3N4C170.3°0.3°
N3C16C18C170.1°0.2°
N3C16C18C19172.2°180.0°
N3N4C17C180.2°0.4°
N4N3C16C180.3°0.1°
N3N4C17H14179.8°180.0°
N4C17C18H14180.0°179.6°
N4C17C18C160.0°0.3°
N4C17C18C19170.1°179.9°
C17N4N3H179.7°179.9°
C17C18C16C19172.4°179.8°
C17C18C19C14169.1°179.8°
C17C18C19H1510.9°0.3°
C16C18C19C140.0°0.0°
C18C16N3H179.7°179.7°
C16C18C17H14179.9°180.0°
C16C18C19H15180.0°179.9°
C18C19C14H15180.0°179.9°
C19C18C17H149.9°0.3°
C19C14N1H12139.5°145.4°
C19C14C15H13177.2°180.0°
H7C6C7H80.7°0.0°
H8C7C8H92.7°0.1°
H9C8C9H101.5°0.0°
H2CH1H3120.0°120.0°
H5C3C2H40.6°0.1°

222036

PDB entries from 2024-07-03

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