Additional Supporting Information may be found in the online version of this article.


Table S1. Selected torsion angles (&cepha_unknown_entity_timesnewroman_00B0;) and relative energies (kcal/mol) of local minima for the glycine diamide [1–4] and for the both isomers of Ac-(E/Z)-ΔPhe-NMe2 [5]

Table S2. Standard backbone angles for the main types of β-turns

Table S3. Structural parameters for the internal X–H···A interactions in the B3LYP/6–311++G** geometries of the compounds in the gas phase

Table S4. Selected conformation parameters and relative energy ΔE (kcal/mol) of Boc-Gly-(E/Z)-ΔPhe-NMe2 conformers in chloroform calculated by B3LYP, M06-2X, MP2/6–311++G(d,p) methods using SMD solvent model

Figure S1. Schematic overview of two out of the several methods of labeling backbone conformers of an amino acid diamide according to their locations on a Ramachandran map.

Figure S2. Types of internal X–H···A interactions

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