Fig. 2.

Scheme for torsion angle binning. a The line graph shows the distribution of dihedral angle measurements of all dihedral bonds over all the molecules in the CSD. b Torsional angles are binned into 12 uniform parts with each bin represented as an integer. For example −135 to −165 belongs to bin number 7. Rotamers can thus be represented by a unique key of integers representing each dihedral angle bin