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Table S2. Thioproline Conformations -- Compound 4

HF/6-31G* Optimizations

Torsion Angles and Relative Energies

T1-T2-T3-T4 T1 T2 T3 T4

Structure Category 1-2-3-4 2-3-4-5 3-4-5-6 4-5-6-7 5-6-7-8 6-7-8-4 7-8-4-5 6-7-8-9 7-8-9-10 8-9-10-23 8-9-10-24 9-10-23-25 Rel. Energy Hydrogen Bonds

A1 TTTG 174 171 -87 -38 27 -10 -17 -178 -9 151 -86 32 0.00O11 - H25; O12 - H13

A2 TCTG -177 122 -86 -37 25 -6 -21 -179 172 149 -89 33 0.31 O12 - H25

A3 TTTG 175 129 -87 -38 28 -9 -18 -172 -14 155 -82 28 1.15 O12 - H25

A4 GTGG -174 -151 -140 34 -39 34 -9 -126 -13 73 -161 68 1.46 O12 - H13

A5 TTgg -174 -149 -141 35 -39 35 -9 -125 -15 -30 93 -68 1.84 O12 - H13

A6 TTGG 174 170 -87 -35 22 -3 -21 -172 0 77 -158 70 2.14 O12 - H13

A7 GCgG 175 33 -87 -31 18 0 -23 -177 178 -16 112 81 2.30 O11 - H25

A8 TCGT 174 119 -85 -34 18 3 -29 -163 174 50 173 -178 2.68

A9 TTGT -173 -150 -137 32 -38 36 -12 -128 -10 69 -168 171 2.83 O12 - H13

A10 gCGG -171 117 -85 -38 26 -6 -21 -173 171 37 164 68 2.91

A11 TTgT -173 -153 -137 32 -39 37 -13 -126 -10 -34 91 -166 2.91 O12 - H13

A12 gTGG -174 -62 -80 -26 5 19 -39 -176 -175 52 178 55 3.14

A13 TTGT 173 167 -86 -35 21 0 -24 -173 2 67 -170 176 3.22 O12 - H13

A14 gCTG -176 -61 -81 -26 4 20 -40 179 -176 163 -76 18 3.52 O12 - H25

A15 gTGG -176 -77 -88 -17 -4 27 -40 -175 16 60 -175 70 3.82

A16 GCGg 175 58 -93 -35 29 -15 -10 177 178 69 -170 -108 3.83 O11 - H25

A17 gTgg -175 -71 -89 -13 -7 30 -41 -170 12 -41 81 -65 4.21

A18 TTgT 179 121 -81 -38 27 -8 -20 174 -24 -42 81 -165 4.29 H13 - O23

A19 TCgg -177 127 -82 -31 12 11 -35 -162 168 -45 78 -72 4.29

A20 TCGG -174 -154 -100 4 -26 43 -41 -117 170 60 -175 74 4.44 H13 - O23

A21 TTgg 172 147 -94 -7 -16 38 -45 -110 -24 -29 93 -74 4.44

A22 gTGT -176 -78 -87 -17 -3 25 -39 -176 16 58 -179 178 4.67

A23 TCgT -176 126 -82 -33 15 8 -33 -163 169 -44 81 -169 4.83

A24 TTGg -173 -156 -123 23 -37 43 -25 -126 4 73 -167 -46 4.98 O12 - H13

A25 TTGG -174 -149 -120 0 0 0 0 -156 -17 93 -142 64 5.90 O12 - H13

A26 gCgg -177 -89 -151 39 -37 26 1 -162 173 -10 114 -82 6.13

A27 gCgT -174 -66 -82 -32 17 4 -28 170 -172 -7 117 173 6.20

A28 GTTG 178 28 -88 -13 -9 33 -44 -133 -16 167 -71 18 6.36 O12 - H25

A29 GCgT 178 34 -87 -17 -5 29 -43 -150 171 -37 88 -178 6.89

A30 GTGT 178 34 -89 -15 -7 31 -43 -134 -12 72 -165 169 9.35

A31 GTgT 177 33 -89 -14 -8 31 -43 -132 -19 -25 99 -162 9.58

A32 gCTT -179 -61 -81 -27 6 19 -39 178 -176 158 -81 -174 11.64

X1 gTTG -170 -92 -97 -20 12 -1 -13 172 -2 152 -90 29 3.52 O11 - H25

X2 gTTG -170 -92 -97 -20 12 -1 -13 172 -2 152 -90 43 3.91 O11 - H25

X3 gTTG -177 -92 -93 -9 -9 29 -37 -168 11 152 -90 27 2.30 O11 - H25

X4 gTTG -176 -76 -85 -19 0 23 -39 -173 8 149 -89 32 1.61 O11 - H25