Figure 7.

Optimized QM structures of the models in Figure 5, that is, F‐benzene with models of Asn160, Arg144‐Ile145, or Ser237‐Gly238. The figures show the shortest contacts between the ligand and the amino acid models, but also the closest F−C carbonyl distances. Note that we have not made an exhaustive conformational search of the complexes, but only started the optimizations from the structures in Figure 5, that is, the crystal conformations with the most pronounced fluorine–amide interactions.