aThis work, bFrom Ref [2]
Very good correlations were found in the bond distances and in the bond
angles with RMSD values of 0.018 Å and 0.49-0.41º, respectively while
the higher differences originate in the dihedral angles. For the S(-)
form of CQ, the RMSD values for dihedral angles is 34.5º while for the
R(+) form in both media it slightly increases to 45.9/45.5º. These
results indicate that those optimized structures of two forms of CQ can
be used to perform the vibrational analysis and to obtain better force
fields for both species.