B3LYP/6-31G(d,p) optimized geometries of base:amino acid (B:A) type of base:ligand pairs. Structure number (#) and base:ligand interaction identity are provided against each structure for identification from tables. Base-pairing interaction code and PDB code of the crystal structure used for optimization, as well as the MP2/aug-cc-pVDZ interaction energy (kcal/mol) are provided for each structure in parentheses. Hydrogen bonding donor–acceptor (D–A) distance (Å), acceptor–hydrogen (A–H) distance (Å), and D–H–A (deg) are provided for each hydrogen bond (dotted lines) in Supplemental Table S10. For structures #70 and #71, only the positions of hydrogen atoms were optimized, whereas full optimization was carried out for all other structures. Structures #65 and #67 to #70 contain positively charged ligand moieties.
