Example: Print Bond Length and Bond Angle Deviations

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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 2024-09-13