Single-point energies, gradients, and geometries for the reparameterization, configurational sampling, and comparisons were calculated using the xtb 6.4.0 program using the GFN1-xTB and AMC-xTB parameterizations. A modified version of ArbAlign 39 available in the JKCS program was used to calculate the root-mean-square differences (RMSD) between molecular structures. Gaussian 16, version B.01 was used for the DFT calculations. CREST 2.12 6,7 with an energy window of 15 kcal/mol and in noncovalent interaction mode and ABCluster 2.0 9,10 with a population of SN = 3000, number of generations of g max = 200, and gen. survival of g limit = 4 were used for additional configurational sampling.