The potential interaction energy well that a specified small molecule occupies geometrically when bound has structure: depth, width, and high dimensionality coming from the many body different atomic interactions of atoms between molecules and the conformational shape (in all: electrostatic, van der Waals, longer range hydrogen bonding, molecular electronic quantum structure, molecule torsional rotations and so on). These interactions are modeled by quantum MO orbital theory, solvent interactions, comparison to known experiments, and are implemented in the docking software. There are generally different and complicated high-dimensional well shapes at different local energy minima and, as a result, different bound states are reflected in different ligand conformations and perturbations (wiggles) of these. The stability of these bound states is dictated by characteristics of the local potential well, translating to evaluation of the disassociation constant 𝑘 𝐷 between ligand on-and off-states. This information is required for accurate estimation of the on-/off-population of a small molecule ligand to a protein and its inhibitory effect.