Fig. 3From: Accuracy evaluation and addition of improved dihedral parameters for the MMFF94sTorsional energy profiles for various substructures with problematic torsion angles for the MMFF94s. The four atoms defining the scanned torsion angles are indicated by asterisks. Conformational energies are given in kJ/mol. These structures are not present as ligands in the platinum dataset. Torsion histograms from the CSD with relative frequencies were added for several compoundsBack to article page