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Molecular orbital energies (eV), dipole moments (μ, D), and torsion angles (deg) for the two tautomers of 5c in chloroform from the DFT calculation. The two tautomers of 5c are designated according to nomenclature of amino acids and peptides recommended by IUPAC and IUBMB (http://www.chem.qmul.ac.uk/iupac/index.html) for histidine.
