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Panel showing the intramolecular interactions predicted using Moloc (green sticks) for (A) CUQYUI, (B) 3WNF-ACE, and (C) YIWHOB0 alongside with the RMSDheavy atoms calculated for the hydrogen bond weight applied in the MAB force field. Hydrogen bonds, π-stacking, and aromatic hydrogen bonds are, respectively, colored as red, blue, and orange dotted lines while the crystal structure atoms are represented as gray sticks.
