For the two transformations starting from ligand 16, we notice an extra water molecule coordinating with the DCH zinc. As found in the restraint approach, the H3 site is mostly octahedral, while sometimes becoming square pyramidal, as was also found with the MD simulations. These issues could again be due to modeling the zinc with a point charge of +2 e. Furthermore, similar to KPC-2 and the restraint approach, all of the ligands labeled in Fig. (b), apart from ligand 12, are involved in transformations containing halides.