The conformer search approach is capable of providing structural information about molecules relatively quickly, which is the motivation for its use in the modified parametrization approach. Equilibrium distances and angles are determined by mapping the individual conformers. The mapped representation is then averaged over the entire set of configurations to obtain the equilibrium values. However, the accuracy of the calculation is affected by the number of conformers included. Therefore, it was necessary to determine the number of conformers required to ensure sufficient convergence of the average bond and angle values. Further details can be found in the Supporting Information, Section S2.