Morpholinium 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 -50.2 50.2 -55.9 60.3 -60.3 -56.66
TB 4.92 min 25.8 37.0 -67.6 32.1 28.4 -58.2 -55.35
TB 4.92 min -25.8 -37.0 67.6 -32.1 -28.5 58.2 -55.35
B 5.93 saddle -2.9 56.5 -56.5 2.9 47.7 -47.7 -54.91
TB 6.66 min 63.1 -29.5 -29.5 63.1 -28.8 -28.8 -57.52
TB 6.66 min -63.1 29.5 29.5 -63.1 28.8 28.8 -57.52
B 7.23 saddle -60.3 53.2 0.0 -50.4 41.7 10.2 -57.06
B 7.23 saddle 60.3 -53.2 0.0 50.4 -41.7 -10.3 -57.05
half-C 10.66 saddle 27.5 7.5 -7.5 -27.5 59.8 -59.8 -56.22
half-C 11.07 saddle 63.5 -72.8 41.4 0.5 -22.3 -8.7 -56.47
half-C 12.83 saddle 64.8 -33.6 -2.4 10.9 18.2 -54.6 -57.15
half-C 12.83 saddle -65.1 34.1 2.0 -11.1 -17.8 54.3 -57.16