Table 2.

Selected torsion angles (°) of local minima for Ac–ΔAla–Tzl(4–Me) (2), their relative energies (ΔE) in kcal/mol, and population (p), optimised by M06–2X/6–311++G(d,p) method

Ac–ΔAla–Tzl(4–Me) (2)
Conformer	φ	ψ	ΔE	p [%]
Gas phase
β2	− 180.0	0.0	0.00	99.94
C5	− 161.3	− 156.4	4.56	0.05
β	− 62.9	164.0	5.80	0.01
α	47.1	32.7	6.08	0.00
Chloroform
β2	− 180.0	0.0	0.00	98.87
C5	− 150.5	− 156.0	3.09	0.55
β	− 61.1	159.1	3.30	0.39
α	49.8	32.4	3.72	0.19
Water
β2	− 180.0	0.0	0.00	68.56
β	− 58.3	153.8	0.86	16.20
α	52.0	33.7	1.18	9.48
C5	− 137.9	− 153.5	1.47	5.77