Structure Checker : Bond Angle Checker

Checker searches for bonds NOT matching the following rules:

  • Triple bond angle 180° (± 0.5 rad):
 check_angle1
  • Double bond angle 120° or 180° (± 0.5 rad):
 check_angle2
  • sp2 atom's bond angles 120°:
 check_angle3
  • sp3 atom's bond angles 90°
    or 3 bond angles 120°, 4th bond of an angle of n times 15°;
    or a bond angle of 120° and two adjacent angles equal:
 check_angle4

 

Fixer offers cleaning the structure by 2D clean or partial clean.


Example:

Bond Angle Checker Warning: Fix
Clean
Detect Bond Angle errors ex_bondangle_ch ex_bondangle_f


Note: The current version of bond angle checker examines chain bonds of 2D molecules. Envelope-shaped cyclic compounds are considered as error. Partial clean is not available.