Each selected copy (conformer) of the cofactors was extracted from the original PDB file using the chem.cr library, an open-source programming package implemented in the modern Crystal language for manipulating and analyzing molecular structures from computational chemistry files . The maximum common substructure (MCS) algorithm implemented in the RDKit library was used to rearrange the order of the atoms of each conformer to facilitate the Root Mean Square Deviation (RMSD) calculation in subsequent analyses. Both the original and rearranged structures are available for download (refer to the Data and Software Availability section). Structures not recognized by the MCS algorithm were discarded for practical reasons, even if they met the quality criteria defined above.