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3PU

Bonds
First atomSecond atomBond order typeDistance
(experimental model)
Distance
(ideal model)
Properties
CL2C8sing1.74Å1.73Å
C1C2doub1.38Å1.37ÅAromatic
C1C8sing1.39Å1.37ÅAromatic
C2C9sing1.39Å1.37ÅAromatic
C8C5doub1.37Å1.38ÅAromatic
C9C10doub1.41Å1.38ÅAromatic
C9O24sing1.35Å1.35ÅAromatic
C5C10sing1.40Å1.40ÅAromatic
C10C6sing1.46Å1.43ÅAromatic
O24C11sing1.35Å1.36ÅAromatic
C11C6doub1.36Å1.38ÅAromatic
C11C15sing1.47Å1.43Å
N20C15sing1.35Å1.38Å
N20C7sing1.47Å1.45Å
O21C13doub1.21Å1.22Å
C15O23doub1.22Å1.22Å
C7C16sing1.53Å1.52Å
C13N18sing1.35Å1.36Å
C13C16sing1.52Å1.50Å
N18C14sing1.34Å1.37Å
C16N19sing1.47Å1.44Å
C16C12sing1.51Å1.49Å
C14N19sing1.35Å1.36Å
C14O22doub1.22Å1.22Å
N17C12doub1.29Å1.32ÅAromatic
N17C3sing1.32Å1.37ÅAromatic
C12S25sing1.71Å1.72ÅAromatic
C3C4doub1.34Å1.38ÅAromatic
S25C4sing1.76Å1.72ÅAromatic
C7H1sing1.09Å1.10Å
C7H2sing1.09Å1.10Å
C6H3sing1.08Å1.08Å
C1H4sing1.08Å1.08Å
C5H5sing1.08Å1.08Å
C4H6sing1.08Å1.08Å
C3H7sing1.08Å1.08Å
C2H8sing1.08Å1.08Å
N18H9sing0.97Å1.00Å
N19H10sing0.97Å1.00Å
N20H11sing0.97Å1.00Å
Angles
First atomSecond atomThird atomAngle
(experimental model)
Angle
(ideal model)
CL2C8C1113.7°119.8°
CL2C8C5123.8°119.8°
C2C1C8123.0°120.7°
C1C2C9113.6°119.9°
C2C1H4118.5°119.7°
C1C2H8123.2°120.1°
C1C8C5122.5°120.4°
C8C1H4118.5°119.6°
C2C9C10126.2°119.1°
C2C9O24121.9°133.2°
C9C2H8123.2°120.0°
C8C5C10116.1°119.7°
C8C5H5122.0°120.2°
C10C9O24111.9°107.6°
C9C10C5118.6°120.1°
C9C10C6104.0°105.7°
C9O24C11107.1°110.9°
C5C10C6137.5°134.2°
C10C5H5121.9°120.2°
C10C6C11107.7°106.1°
C10C6H3126.2°127.0°
O24C11C6109.4°109.7°
O24C11C15117.7°125.1°
C6C11C15133.0°125.1°
C11C6H3126.2°127.0°
C11C15N20114.6°120.0°
C11C15O23122.5°120.0°
C15N20C7119.7°120.0°
N20C15O23122.9°120.0°
C15N20H11120.1°120.0°
N20C7C16111.4°109.5°
N20C7H1109.0°109.5°
N20C7H2109.0°109.5°
C7N20H11120.2°120.0°
O21C13N18127.1°127.1°
O21C13C16125.3°127.2°
C7C16C13107.4°110.6°
C7C16N19112.5°110.6°
C7C16C12114.6°110.5°
C16C7H1109.0°109.5°
C16C7H2109.0°109.5°
N18C13C16107.6°105.7°
C13N18C14111.6°111.6°
C13N18H9124.2°124.2°
C13C16N19101.0°103.6°
C13C16C12109.1°110.6°
N18C14N19107.1°112.5°
N18C14O22125.3°123.8°
C14N18H9124.1°124.2°
N19C16C12111.2°110.8°
C16N19C14112.3°106.6°
C16N19H10123.8°126.7°
C16C12N17124.5°125.0°
C16C12S25120.2°124.9°
N19C14O22127.7°123.7°
C14N19H10123.9°126.7°
C12N17C3109.9°117.2°
N17C12S25115.3°110.2°
N17C3C4115.9°114.5°
N17C3H7122.1°122.7°
C12S25C489.5°90.3°
C3C4S25109.4°108.0°
C3C4H6125.3°126.0°
C4C3H7122.1°122.8°
S25C4H6125.3°126.0°
H1C7H2109.5°109.5°
Dihedrals
First atomSecond atomThird atomFourth atomTorsion
(experimental model)
Torsion
(ideal model)
CL2C8C1C2179.8°180.0°
CL2C8C1C5179.9°180.0°
CL2C8C5C10179.8°180.0°
CL2C8C1H40.2°0.0°
CL2C8C5H50.2°0.0°
C2C1C8H4180.0°180.0°
C1C2C9H8180.0°180.0°
C2C1C8C50.1°0.0°
C1C2C9C100.3°0.0°
C1C2C9O24179.9°179.8°
C8C1C2C90.2°0.0°
C1C8C5C100.1°0.0°
C1C8C5H5179.9°180.0°
C8C1C2H8179.8°180.0°
C2C9C10O24179.7°179.8°
C2C9C10C50.3°0.0°
C2C9C10C6179.8°180.0°
C2C9O24C11179.9°179.8°
C9C2C1H4179.8°180.0°
C8C5C10C90.1°0.0°
C8C5C10H5180.0°180.0°
C8C5C10C6179.9°180.0°
C5C8C1H4179.9°180.0°
C9C10C5C6180.0°180.0°
C10C9O24C110.2°0.0°
C9C10C6C110.1°0.3°
C9C10C6H3179.9°180.0°
C9C10C5H5179.8°180.0°
C10C9C2H8179.7°180.0°
O24C9C10C5179.9°179.8°
O24C9C10C60.1°0.2°
C9O24C11C60.3°0.2°
C9O24C11C15179.8°179.9°
O24C9C2H80.1°0.3°
C5C10C6C11179.9°179.7°
C5C10C6H30.1°0.0°
C10C6C11O240.2°0.3°
C10C6C11H3180.0°179.7°
C10C6C11C15179.9°179.8°
C6C10C5H50.1°0.0°
O24C11C6C15179.9°179.9°
O24C11C15N202.9°0.1°
O24C11C15O23178.0°180.0°
O24C11C6H3179.8°180.0°
C6C11C15N20177.2°180.0°
C6C11C15O231.9°0.1°
C11C15N20O23179.1°180.0°
C11C15N20C7177.0°180.0°
C15C11C6H30.1°0.1°
C11C15N20H113.0°0.0°
C15N20C7H11180.0°180.0°
C15N20C7C1698.6°180.0°
C15N20C7H1141.1°60.0°
C15N20C7H221.6°60.0°
C7N20C15O233.9°0.0°
N20C7C16H1120.3°120.0°
N20C7C16H2120.3°120.0°
N20C7C16C1358.5°64.3°
N20C7C16N1951.8°49.8°
N20C7C16C12179.8°172.9°
N20C7H1H2119.1°120.0°
O21C13C16C768.5°61.2°
O21C13N18C16180.0°179.8°
O21C13N18C14174.4°179.8°
O21C13C16N19173.5°179.8°
O21C13C16C1256.3°61.5°
O21C13N18H95.7°0.3°
O23C15N20H11176.1°180.0°
C7C16C13N18111.5°118.5°
C7C16C13N19118.0°118.5°
C7C16C13C12124.8°122.8°
C7C16N19C12130.2°122.9°
C7C16N19C14108.7°118.5°
C7C16C12N1742.6°60.2°
C7C16C12S25137.8°120.0°
C16C7H1H2119.1°120.0°
C7C16N19H1071.3°61.5°
C16C7N20H1181.4°0.0°
C13N18C14H9180.0°179.9°
N18C13C16N196.5°0.0°
N18C13C16C12123.7°118.7°
C13N18C14N192.1°0.0°
C13N18C14O22177.9°180.0°
C16C13N18C145.6°0.0°
C13C16N19C12115.6°118.6°
C13C16N19C145.5°0.0°
C13C16C12N1777.8°62.5°
C13C16C12S25101.8°117.2°
C13C16C7H161.8°175.7°
C13C16C7H2178.8°55.7°
C16C13N18H9174.3°180.0°
C13C16N19H10174.5°179.9°
N18C14N19C162.5°0.0°
N18C14N19O22179.9°179.9°
N18C14N19H10177.5°179.9°
C16N19C14H10180.0°180.0°
C16N19C14O22177.4°180.0°
N19C16C12N17171.6°176.8°
N19C16C12S258.8°3.0°
N19C16C7H1172.0°70.1°
N19C16C7H268.5°169.9°
C12C16N19C14121.1°118.6°
C16C12N17S25179.6°179.8°
C16C12N17C3179.8°180.0°
C16C12S25C4179.9°179.9°
C12C16C7H159.6°52.9°
C12C16C7H259.9°67.1°
C12C16N19H1058.9°61.5°
N19C14N18H9177.8°180.0°
O22C14N18H92.1°0.1°
O22C14N19H102.6°0.0°
C12N17C3C40.1°0.1°
N17C12S25C40.2°0.3°
C12N17C3H7179.9°180.0°
C3N17C12S250.2°0.2°
N17C3C4H7180.0°179.9°
N17C3C4S250.1°0.3°
N17C3C4H6179.9°180.0°
C12S25C4C30.2°0.3°
C12S25C4H6179.8°180.0°
C3C4S25H6180.0°179.7°
S25C4C3H7179.9°179.8°
H1C7N20H1138.9°120.0°
H2C7N20H11158.4°120.0°
H4C1C2H80.2°0.0°
H6C4C3H70.1°0.1°

227344

PDB entries from 2024-11-13

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