Wolfram, is there a program that, given ligand model coordinates and a ligand > library as input, will produce a list of deviations of bond angles and > distances from the library values? >
yes, phenix.pdb_interpretation model.pdb write_geo_files=true does exactly this: reports model and ideal library values, and deviations per each involved atom. Not only for bonds and angles, but for all others too (planarity, chirality, non-bonded, dihedral). Pavel.
