Structure Checker : Bond Angle

  • 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:
    1. 2D clean or (clean);
    2. partial clean (partialclean).


Example :

Bond Angle Checker (bondangle) Warning: Fix
Clean (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.