| Minima for acetylcarnitine in gas phase by AM1 | ||||||||||
|---|---|---|---|---|---|---|---|---|---|---|
| A | B | C | D | E | δHf | μ | F | % | Cont. δHf | Cont. μ | a | g- | g+ | g- | s | -126.9 | 12.15 | 0.51 | 51.37 | -65.18 | 6.13 | g- | g- | g+ | a | s | -126.7 | 12.66 | 0.35 | 34.83 | -44.12 | 4.56 | g- | g- | g+ | g+ | s | -126.1 | 14.29 | 0.13 | 13.30 | -16.77 | 1.87 | a | g- | g+ | a | s | -124.1 | 14.92 | 0.00 | 0.49 | -0.61 | 0.07 | -126.68 | 12.63 |
Torsion A= N-C-C-O, torsion B= C-C-C-COO-, torsion C= C-C-C(O)-O-, torsion D= C-C-O-(Ac or H), torsion, E= C-O-C(O)-CH3