| (S)-methylmorpholinium in GB/SA water | |||||||||
|---|---|---|---|---|---|---|---|---|---|
| Conformation | δE | Stat. point | 4,5,6,1 | 5,6,1,2 | 6,1,2,3 | 1,2,3,4 | 2,3,4,5 | 3,4,5,6 | Solvation |
| C | 0.00 | min | 55.9 | -60.4 | 60.5 | -55.8 | 50.2 | -50.3 | -55.27 |
| TB | 4.87 | min | 31.8 | -67.6 | 37.4 | 25.6 | -58.3 | 28.7 | -53.97 |
| C | 4.88 | min | -46.0 | 52.3 | -58.9 | 58.2 | -50.1 | 44.4 | -54.98 |
| TB | 5.36 | min | -16.8 | -44.6 | 67.6 | -25.7 | -33.1 | 55.4 | -53.66 |
| TB | 5.76 | min | 31.4 | 30.9 | -65.1 | 33.9 | 26.2 | -59.6 | -54.12 |
| B | 5.86 | saddle | 2.9 | -56.6 | 56.6 | -2.7 | -47.9 | 47.8 | -53.52 |
| TB | 6.63 | min | 63.2 | -29.5 | -29.6 | 63.1 | -28.7 | -29.1 | -56.08 |
| B | 7.33 | saddle | 49.7 | 1.9 | -54.3 | 58.8 | -7.6 | -43.5 | -55.54 |
| TB | 7.54 | min | -16.4 | 58.8 | -40.3 | -18.7 | 57.8 | -39.4 | -53.50 |
| TB | 8.87 | min | -48.7 | 7.4 | 47.4 | -67.5 | 26.2 | 27.9 | -55.59 |
| half-C | 10.84 | saddle | 31.4 | 6.3 | -10.7 | -22.6 | 57.4 | -62.0 | -54.76 |
| half-C | 11.15 | mm | 0.1 | -41.8 | 73.1 | -63.6 | 22.8 | 8.0 | -55.02 |
| half-C | 12.57 | mm | 58.5 | -54.4 | 1.5 | 51.4 | -45.4 | -6.5 | -55.59 |
| half-C | 14.93 | mm | 30.1 | 7.3 | -10.4 | -23.9 | 58.1 | -61.3 | -54.75 |
| half-C | 18.28 | mm | 66.7 | -37.6 | 0.3 | 13.1 | 13.7 | -51.8 | -55.73 |