Bond Angle

    • Checker searches for bonds NOT matching the following rules:

      * Triple bond angle 180° (± 0.5 rad):
      images/download/attachments/1806464/check_angle1.png
       check_angle1
      * Double bond angle 120° or 180° (± 0.5 rad):
      images/download/attachments/1806464/check_angle2.png
       check_angle2
      * sp2 atom's bond angles 120°:
      images/download/attachments/1806464/check_angle3.png
       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:
      images/download/attachments/1806464/check_angle4.png
       check_angle4

    • Fixers:

      offers cleaning the structure by:

      • 2D clean or (clean);

      • partial clean (partialclean)

      Example :

      Bond Angle Checker (bondangle) Warning: Fix
      Clean (clean)
      Detect Bond Angle errors
      images/download/attachments/1806464/ex_bondangle_ch1.png
       ex_bondangle_ch
      images/download/attachments/1806464/ex_bondangle_f1.png
       ex_bondangle_f

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