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27B

Bonds
First atomSecond atomBond order typeDistance
(experimental model)
Distance
(ideal model)
Properties
BR1C2sing1.89Å1.91Å
O14C12doub1.21Å1.25Å
C12O13sing1.35Å1.25Å
C12C11sing1.48Å1.50Å
C2C11doub1.39Å1.39ÅAromatic
C2C3sing1.41Å1.40ÅAromatic
C4C3doub1.41Å1.39ÅAromatic
C4C5sing1.36Å1.39ÅAromatic
C11C10sing1.41Å1.40ÅAromatic
C3C8sing1.42Å1.40ÅAromatic
C5C6doub1.39Å1.39ÅAromatic
C10C9doub1.36Å1.38ÅAromatic
C8C9sing1.41Å1.40ÅAromatic
C8C7doub1.41Å1.39ÅAromatic
C6C7sing1.36Å1.38ÅAromatic
O13H1sing0.97Å0.95Å
C10H2sing1.08Å1.08Å
C9H3sing1.08Å1.08Å
C7H4sing1.08Å1.08Å
C6H5sing1.08Å1.08Å
C5H6sing1.08Å1.08Å
C4H7sing1.08Å1.08Å
Angles
First atomSecond atomThird atomAngle
(experimental model)
Angle
(ideal model)
BR1C2C11120.7°120.3°
BR1C2C3119.1°120.2°
O14C12O13121.4°120.0°
O14C12C11119.6°120.0°
O13C12C11119.0°120.0°
C12O13H1109.5°116.9°
C12C11C2122.7°119.8°
C12C11C10117.2°119.8°
C11C2C3120.2°119.4°
C2C11C10120.1°120.4°
C2C3C4121.6°121.1°
C2C3C8119.5°119.5°
C3C4C5120.7°119.6°
C4C3C8118.9°119.4°
C3C4H7119.6°120.2°
C4C5C6119.8°121.0°
C4C5H6120.1°119.5°
C5C4H7119.6°120.2°
C11C10C9119.8°120.9°
C11C10H2120.1°119.5°
C3C8C9119.8°119.7°
C3C8C7120.2°119.2°
C5C6C7119.7°121.0°
C5C6H5120.1°119.5°
C6C5H6120.1°119.5°
C10C9C8120.5°120.1°
C9C10H2120.1°119.6°
C10C9H3119.7°119.9°
C9C8C7119.9°121.0°
C8C9H3119.8°120.0°
C8C7C6120.6°119.7°
C8C7H4119.7°120.1°
C6C7H4119.7°120.2°
C7C6H5120.1°119.5°
Dihedrals
First atomSecond atomThird atomFourth atomTorsion
(experimental model)
Torsion
(ideal model)
BR1C2C11C120.9°0.0°
BR1C2C11C3179.8°179.9°
BR1C2C3C40.4°0.1°
BR1C2C11C10179.8°179.7°
BR1C2C3C8179.8°180.0°
O14C12O13C11177.4°179.7°
O14C12C11C256.0°0.3°
O14C12C11C10123.3°180.0°
O14C12O13H10.0°0.0°
O13C12C11C2126.5°179.9°
O13C12C11C1054.2°0.3°
C12C11C2C10179.3°179.8°
C12C11C2C3179.3°180.0°
C12C11C10C9179.3°180.0°
C11C12O13H1177.5°179.7°
C12C11C10H20.7°0.0°
C11C2C3C4179.4°180.0°
C11C2C3C80.0°0.0°
C2C11C10C90.0°0.2°
C2C11C10H2180.0°179.8°
C2C3C4C8179.4°180.0°
C2C3C4C5179.8°179.5°
C3C2C11C100.0°0.2°
C2C3C8C90.0°0.3°
C2C3C8C7179.8°180.0°
C2C3C4H70.2°0.1°
C3C4C5H7180.0°179.5°
C3C4C5C60.4°0.8°
C4C3C8C9179.5°179.8°
C4C3C8C70.4°0.0°
C3C4C5H6179.5°179.8°
C5C4C3C80.8°0.5°
C4C5C6H6180.0°179.5°
C4C5C6C70.2°0.5°
C4C5C6H5179.8°179.4°
C11C10C9H2180.0°180.0°
C11C10C9C80.0°0.0°
C11C10C9H3180.0°179.9°
C3C8C9C100.0°0.3°
C3C8C9C7179.9°179.7°
C3C8C7C60.3°0.3°
C3C8C9H3180.0°179.6°
C3C8C7H4179.7°179.7°
C8C3C4H7179.2°180.0°
C5C6C7C80.6°0.0°
C5C6C7H5180.0°180.0°
C5C6C7H4179.4°180.0°
C6C5C4H7179.5°179.7°
C10C9C8H3180.0°179.9°
C10C9C8C7179.8°180.0°
C9C8C7C6179.9°180.0°
C8C9C10H2180.0°180.0°
C9C8C7H40.1°0.0°
C8C7C6H4180.0°180.0°
C7C8C9H30.2°0.1°
C8C7C6H5179.4°180.0°
C7C6C5H6179.8°180.0°
H2C10C9H30.0°0.1°
H4C7C6H50.6°0.0°
H5C6C5H60.2°0.0°
H6C5C4H70.5°0.2°

250359

PDB entries from 2026-03-11

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