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Selected solution conformers of 5, identified by NAMFIS analysis. (a) β-Hairpin conformation with a halogen bond formed at the R3–R8 interaction site (green). The total β-hairpin content was estimated to be 74%. (b) Non-β-hairpin conformer of 5. All conformers deduced by NAMFIS are given in Table S21 and Figure S11. Hydrogen bonds are colored gray; aliphatic protons were omitted for the sake of clarity.
