Example: Print Bond Length and Bond Angle Deviations

The following example shows how to print all covalent bond lengths and angles that deviate respectively by more than 0.1 Å and 10.0$^\circ$ from the equilibrium values. It also provides information about the rms deviation of the selected bonds and angles.
print threshold=0.1 bonds    
print threshold=10.0 angles

Xplor-NIH 2023-11-10