Table S1. Thioproline Conformational Analysis -- Compound 5
HF/6-31G* Optimizations
N2-C3-C4-C5 C3-C4-C5-S6 C4-C5-S6-C7 C5-S6-C7-N8 S6-C7-N8-C4 C7-N8-C4-C5 C3-C4-N8-C9 C4-N8-C9-C10 Rel. Energy
-180 -88 -34 22 -4 -21 -86 -173 0.38
-150 -86 -14 -7 29 -41 -86 179 1.69
-120 -86 -16 -4 27 -39 -78 176 2.95
-90 -91 -12 -6 27 -38 -73 173 2.26
-60 -84 -19 -3 28 -43 -79 170 2.76
-30 -84 -18 -6 32 -47 -89 171 6.40
0 -84 -17 -6 32 -47 -111 -179 7.58
60 -99 -34 34 -27 1 -70 -173 5.90
90 -98 -35 34 -24 -1 -74 -172 3.29
120 -89 -37 27 -9 -17 -87 -171 2.11
150 -86 -37 24 -4 -22 -84 -172 0.46
-180 -138 31 -39 38 -15 -89 -170 0.61
-150 -137 32 -38 36 -12 -86 -172 0.04
-120 -146 36 -36 28 -1 -68 -177 0.84
-90 -141 33 -36 31 -6 -65 177 1.95
-60 -139 31 -37 34 -11 -74 178 4.71
-30 -139 29 -37 36 -14 -78 178 9.65
0 -139 31 -41 40 -16 -97 -176 12.52
30 -160 43 -39 24 7 -78 -176 13.48
60 -162 39 -26 6 22 -53 -172 6.09
90 -158 38 -33 19 9 -69 -170 2.87
120 -154 37 -37 28 0 -77 -168 2.72
150 -148 35 -39 34 -8 -83 -168 1.69
-180 -94 -5 -18 39 -44 -130 19 5.21
-150 -101 5 -26 42 -39 -124 15 7.35
-120 -99 0 -18 36 -37 -89 -6 6.97
-90 -100 -4 -14 33 -37 -76 -13 5.90
-60 -100 -4 -16 35 -39 -72 -16 5.29
-30 -100 -4 -17 38 -42 -75 -16 6.82
0 -82 -25 3 21 -41 -84 -11 4.60
30 -87 -25 7 14 -34 -84 -5 3.64
60 -92 -34 26 -11 -13 -79 4 2.99
90 -93 -37 31 -18 -8 -78 7 1.88
120 -87 -38 28 -10 -18 -89 7 1.00
150 -84 -35 20 0 -27 -101 8 2.26
-180 -148 36 -44 40 -13 -105 15 8.81
-150 -147 40 -43 35 -5 -89 12 8.92
-120 -148 38 -38 30 -1 -72 3 6.47
-90 -151 38 -35 24 3 -60 0 5.02
-60 -144 33 -38 33 -8 -69 -2 5.75
-30 -140 31 -39 38 -15 -82 2 7.70
0 -140 32 -41 40 -15 -91 8 10.11
30 -147 37 -41 34 -7 -87 8 8.69
60 -147 35 -36 28 -2 -77 4 5.13
90 -154 38 -36 24 3 -77 9 2.68
120 -148 35 -39 33 -7 -90 12 2.99
