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 |
-
Fixers:
offers cleaning the structure by:
- 2D clean or (
clean);
- partial clean (
partialclean)
- 2D clean or (
Example :
Bond Angle Checker (bondangle) |
Warning: | Fix |
|---|---|---|
Clean (clean) |
||
| Detect Bond Angle errors |  ex_bondangle_ch |
 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.