Figure 5.

Crystallographic interactions of ebselen derivatives with Ag85C and calculated energetics of interacting monomers after QM geometry optimization. Atom color assignment is identical to that of Figure 2. QM optimized geometries are given in Supplemental Figure 1. (a) Interactions observed in the crystal structure of Ag85C−azido ebselen are similar to those observed in the Ag85C-adamantyl ebselen structure (d). (b, c, e, and f) Interaction energetic curves for respective residue derivative interaction.