To account for conformational flexibility, a library of 500 conformers was generated for each ligand, using the ETKDG (version 3, srETKDGv3) algorithm within the open-source cheminformatics software RDKit, and their structures geometry optimised using the universal forcefield (UFF). After removing unsuitable conformations (see ESI section S4 for details), filtered libraries of 4-34 conformers per ligand were obtained (Table ). From these libraries, data for each of the conformers (Θ and D values) was extracted. For the more rigid, diverging ligands 1, geometry values of idealised partner ligands were calculated for each of the conformers. These were then compared in a combinatorial fashion against the values for the computed conformers of ligands 2, allowing an examination of their deviation from the ideal with respect to both the N•••N distance and angle of the coordinating groups. This yielded 12 sets of angle deviation (a) and length deviation (l) values (Fig. ) for the possible combinations of 1 and 2 (each with 108-544 conformer pairs). With complementary pairs of ligand conformers ideally having a and l values near 1, plotting this data would allow for simple visual searches for pairs of ligands with multiple complementary conformers (Fig. ).