In case of the PA analogs in Figure -D, we observe very similar geometrical patterns as for the PA clusters in Figure . For the (LA) 1 (w) 0-5 clusters, the SsC conformer of LA is the lowest free energy conformer across all clusters due to the intramolecular hydrogen bond between the α-hydroxy group and the carboxylic carbonyl group as well as the minimization of steric repulsions induced by the methyl group as it protrudes away from the carboxylic acid plane of LA. For the (ProA) 1 (w) 0-5 clusters, ProA takes the planar and entirely staggered conformer over the bent conformer across all clusters. For the (diol) 1 (w) 0-5 clusters, the Ct conformer dominates across all clusters due to the intramolecular hydrogen bond between the carboxylic carbonyl group and one of the α-hydroxy groups while the other α-hydroxy group and the methyl group protrude away from the main carboxylic acid plane of the diol.