Each structure was solvated in a truncated octahedral box of TIP3P water molecules, using LEAP. The box was constructed so that the distance between any of the atoms of the solute and the edge of the box was lower or equal to 25 Å. Velocities for the water molecules were generated according to a Maxwell-Boltzmann distribution for 300 K and 5 ps of molecular dynamics (MD) were simulated to relax the system, utilizing the Berendsen thermostat and barostat (300 K and 1 bar) as implemented in the AMBER20 package. Only the last frame of the MD simulation was considered in the further analysis. For this analysis, Lennard-Jones parameters for the solute were those of the parm99SB AMBER forcefield and the atomic charges were extracted from the ANI-1x database (MBIS ωb97x/def2-TZVPP level). The MD simulations were performed while keeping the solute coordinates fixed, but placeholder parameters were employed for the solute, as required by AMBER. This relaxation protocol allowed us to obtain representative solvent configurations of room temperature conditions.