Each dimer is composed of one of nine big monomers containing multiple potential binding sites and a small monomer binding to one of them. The resultant dimer arrangement is optimized at DFT level (PBE0+MBD), resulting in conformer geometries categorized as Linear, Semi-Folded, and Folded. For 16 equilibrium dimers, eight non-equilibrium conformations are designed along the dissociation of the non-covalent bond as illustrated by an example. q is a multiplicative dimensionless factor in the range of 0.9 to 2, which denotes the ratio of the inter-monomer distance to that of the equilibrium dimer. shape of the corresponding large monomer: 'Linear', in which the original chain-like geometry is mainly retained; 'Semi-Folded', in which parts of the large monomer are bent while other sections remain linear, and 'Folded', in which the big monomer encapsulates the smaller one. Thus, a variety of pockets with different packing densities is modeled by the QUID dimers. This classification is shown in terms of the radius of gyration and chemical diversity in Fig. of the Supplementary Information (SI). As a result, a wide range of interaction energies E int between the monomers is produced, ranging from -24.3 to -5.5 kcal/mol at PBE0+MBD level, with imidazole usually resulting in stronger non-covalent bonds (see Fig. of the SI).