| HF | DFT | DFT-Solvation | ||||||
| Structure | Optimized Dihedral Angle | Relative Energy (KJ/mol) | Structure | Optimized Dihedral Angle | Relative Energy (KJ/mol) | Structure | Optimized Dihedral Angle | Relative Energy (KJ/mol) |
| β2-leu | 58.05 | 0.00 | β2-leu | 58.40 | 0.00 | β2-leu | −66.43 | 0.00 |
| −56.39 | 13.11 | −56.65 | 17.47 | 58.35 | 3.47 | |||
| 151.77 | 24.62 | 174.40 | 27.93 | −176.53 | 16.31 | |||
| 173.20 | 26.11 | −75.03 | 18.01 | |||||
| β3-leu | −62.83 | 0.00 | β3-leu | −62.74 | 0.00 | β3-leu | −61.46 | 0.00 |
| 165.11 | 6.03 | 52.13 | 8.40 | 166.26 | 2.14 | |||
| 53.91 | 8.09 | 163.70 | 12.46 | 69.61 | 8.02 | |||
| 61.16 | 19.12 | 153.44 | 22.65 | 42.89 | 11.02 | |||
| 152.70 | 22.96 | 62.38 | 22.77 | 150.74 | 11.12 | |||