Figure 5.

Representation of the clustering results. (A) Superposition of the three representative structures of each cluster in a ball-and-stick model. It is worth noting that the iodine atom, the oxygen atoms in the three water molecules, and the oxygen atom in the protein that formed a halogen bond are seen in the opaque material. The oxygen atoms in the water molecules in each cluster are shown as points. Color code: red, cluster A; gray, cluster B; blue, cluster C. The simplified representative structure of cluster A (B), cluster B (C), and cluster C (D), saturating the broken bond with hydrogen atoms. The values of the five clustering descriptors are indicated.