We employed a well-established, extensive configurational sampling (CS) protocol to obtain the cluster structures. The ABCluster input files for PA, LA, ProA, and the diol were generated with topgen. Hirshfeld population analysis was calculated at the MP2/6-31++G(d,p) level of theory. We used the Charge Model 5 (CM5), which has a reduced basis set sensitivity and geometry dependency. The overall configurational sampling workflow can be described as follows: