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.