Figure 2.

The model compounds for base OAU (5‐carboxymethoxy uracil). The charge models include acetate (acet), which was available in CGenFF, and 5‐methoxyuracil (MOU) that had been optimized prior to OAU as part of the present study. The parameters for three dihedral angles were determined from three simpler model compounds, atbz, bzmo and moat. The bond, angle and improper torsion parameters were mostly taken from acet and MOU, except parameters for the linkage angles, which were taken from moat.