| 1 | M | 42.4 | Very low | 58.2 | Low | 242 Ų | 242 | 163.6 Ų | 163.6 | 100% | 1.192 | 87% | 0.872 | S | S | * | * | | | | 0 | 102.6 | 0 | -63.6 | 161.5 | 77.3 | 0 | 0 | 109 | R3 | M1-R3 PolarHBondContact O-N 3.2Š|
| 2 | R | 58.7 | Low | 58.2 | Low | 254 Ų | 254 | 155.8 Ų | 155.8 | 96% | 0.958 | 86% | 0.859 | S | S | * | * | | | trans | -68.6 | 110 | 173.2 | -91.8 | 178.3 | 163.2 | -153 | -2 | 107.7 | | |
| 3 | R | 64.4 | Low | 58.1 | Low | 233 Ų | 233 | 151.7 Ų | 151.7 | 88% | 0.879 | 85% | 0.848 | S | S | * | * | | | trans | -55.6 | 131 | 169.9 | -87.7 | -176.8 | 178.5 | -169.2 | -0.2 | 108.2 | M1 R5 | M1-R3 PolarHBondContact O-N 3.2Å; R3-R5 PolarHBondContact O-N 3.07Å; R3-R5 VanDerWaalsContact O-N 3.07Å |
| 4 | P | 58.8 | Low | 58.4 | Low | 117 Ų | 117 | 147.6 Ų | 147.6 | 76% | 0.76 | 86% | 0.858 | S | S | * | * | | | trans | -60.7 | 116.6 | 168.7 | -5.1 | 17.3 | 0 | 0 | 0 | 106.9 | R6 | P4-R6 PolarHBondContact O-N 3.24Š|
| 5 | R | 62.1 | Low | 58.3 | Low | 245 Ų | 245 | 140.8 Ų | 140.8 | 93% | 0.925 | 83% | 0.831 | S | S | * | * | | | trans | -67.5 | 94.6 | 162.8 | -67.6 | -177.5 | -174.9 | 174.2 | 0.6 | 104.8 | R3 P7 | R3-R5 PolarHBondContact O-N 3.07Å; R3-R5 VanDerWaalsContact O-N 3.07Å; R5-P7 VanDerWaalsContact O-N 3.09Å; R5-P7 WeakPolarHBondContact O-CD 3.34Å |
| 6 | R | 57.9 | Low | 58.5 | Low | 227 Ų | 227 | 136.7 Ų | 136.7 | 86% | 0.857 | 81% | 0.812 | S | S | * | * | | | trans | -45.1 | 118.9 | 176.7 | -93.8 | -175.1 | 170.1 | -176.7 | -2.8 | 108.1 | P4 G8 | P4-R6 PolarHBondContact O-N 3.24Å; R6-G8 PolarHBondContact O-N 2.91Å |
| 7 | P | 62 | Low | 59.4 | Low | 132 Ų | 132 | 131.1 Ų | 131.1 | 86% | 0.857 | 79% | 0.789 | S | S | * | * | | | trans | -77.3 | 102.9 | 162.1 | 30.6 | -24.1 | 0 | 0 | 0 | 105.1 | R5 | R5-P7 VanDerWaalsContact O-N 3.09Å; R5-P7 WeakPolarHBondContact O-CD 3.34Å |
| 8 | G | 53.8 | Low | 60.4 | Low | 71 Ų | 71 | 126.1 Ų | 126.1 | 73% | 0.732 | 77% | 0.769 | S | S | * | * | | | trans | 159.8 | 123.9 | 175.3 | 0 | 0 | 0 | 0 | 0 | 114.6 | R6 | R6-G8 PolarHBondContact O-N 2.91Š|
| 9 | G | 54.2 | Low | 61.5 | Low | 64 Ų | 64 | 125.2 Ų | 125.2 | 66% | 0.66 | 76% | 0.759 | S | S | * | * | | | trans | 122.9 | 74.7 | 156.6 | 0 | 0 | 0 | 0 | 0 | 113.4 | G11 | G9-G11 PolarHBondContact O-N 3.14Å; G9-G11 VanDerWaalsContact O-N 3.14Å |
| 10 | S | 60 | Low | 62.5 | Low | 134 Ų | 134 | 128.3 Ų | 128.3 | 94% | 0.937 | 76% | 0.756 | S | S | * | * | | | | -8 | 106.5 | 127.8 | 44.3 | 0 | 0 | 0 | 0 | 113.4 | | |
| 11 | G | 65.6 | Low | 63.4 | Low | 81 Ų | 81 | 128.3 Ų | 128.3 | 84% | 0.835 | 75% | 0.752 | S | S | * | * | | | trans | 171.2 | 69.7 | -179 | 0 | 0 | 0 | 0 | 0 | 114.4 | G9 | G9-G11 PolarHBondContact O-N 3.14Å; G9-G11 VanDerWaalsContact O-N 3.14Å |
| 12 | G | 58.6 | Low | 65.5 | Low | 70 Ų | 70 | 122 Ų | 122 | 72% | 0.722 | 72% | 0.723 | S | S | * | * | S | Bend | trans | -175.1 | 89.7 | 168.9 | 0 | 0 | 0 | 0 | 0 | 111.9 | | |
| 13 | S | 57.4 | Low | 66.7 | Low | 102 Ų | 102 | 113.6 Ų | 113.6 | 71% | 0.713 | 70% | 0.699 | S | S | * | * | | | trans | 84.5 | 66.4 | -176.8 | 74.5 | 0 | 0 | 0 | 0 | 116.2 | G15 | S13-G15 PolarHBondContact O-N 3.43Š|
| 14 | G | 61.3 | Low | 67.6 | Low | 95 Ų | 95 | 106 Ų | 106 | 98% | 0.979 | 68% | 0.681 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -64.5 | 74.7 | 170 | 0 | 0 | 0 | 0 | 0 | 113.4 | | |
| 15 | G | 57.6 | Low | 68.8 | Low | 45 Ų | 45 | 105.1 Ų | 105.1 | 46% | 0.464 | 67% | 0.67 | S | S | . | * | T | Hydrogen-bonded Turn | trans | -151.2 | -38.3 | 168.1 | 0 | 0 | 0 | 0 | 0 | 111.6 | S13 L19 | S13-G15 PolarHBondContact O-N 3.43Å; G15-L19 VanDerWaalsContact O-CD1 3.31Å; G15-L19 WeakPolarHBondContact O-CD1 3.31Å; G15-L19 VanDerWaalsContact O-CG 3.28Å; G15-L19 WeakPolarHBondContact O-CG 3.29Å |
| 16 | S | 61.5 | Low | 69.9 | Low | 75 Ų | 75 | 99.4 Ų | 99.4 | 52% | 0.524 | 66% | 0.657 | S | S | . | * | H | α-helix | trans | -85.6 | -34.3 | -176.9 | 73.8 | 0 | 0 | 0 | 0 | 114.1 | L19 R20 | S16-L19 PolarHBondContact O-N 2.92Å; S16-R20 WeakPolarHBondContact O-CB 3.33Å; S16-R20 WeakPolarHBondContact O-CG 3.26Å; S16-R20 PolarHBondContact O-N 2.82Å |
| 17 | G | 72.9 | Confident | 71 | Confident | 41 Ų | 41 | 94.6 Ų | 94.6 | 42% | 0.423 | 65% | 0.647 | S | S | . | * | H | α-helix | trans | -64.9 | -42.9 | -179.6 | 0 | 0 | 0 | 0 | 0 | 112.5 | R20 L21 | G17-R20 PolarHBondContact O-N 3.11Å; G17-L21 VanDerWaalsContact O-CG 3.3Å; G17-L21 WeakPolarHBondContact O-CG 3.44Å; G17-L21 PolarHBondContact O-N 3.45Å |
| 18 | G | 77.9 | Confident | 71.8 | Confident | 41 Ų | 41 | 95.1 Ų | 95.1 | 42% | 0.423 | 64% | 0.642 | S | S | . | * | H | α-helix | trans | -65.6 | -43.3 | 175.7 | 0 | 0 | 0 | 0 | 0 | 112.6 | R20 L21 L22 | G18-R20 VanDerWaalsContact C-N 3.34Å; G18-R20 PolarHBondContact O-N 3.44Å; G18-L21 PolarHBondContact O-N 2.83Å; G18-L21 VanDerWaalsContact O-N 3.17Å; G18-L22 VanDerWaalsContact O-CG 3.31Å; G18-L22 WeakPolarHBondContact O-CG 3.45Å; G18-L22 PolarHBondContact O-N 3.26Å |
| 19 | L | 80.5 | Confident | 72.7 | Confident | 110 Ų | 110 | 94.6 Ų | 94.6 | 58% | 0.576 | 63% | 0.627 | S | S | * | * | H | α-helix | trans | -62 | -40.9 | 174.7 | -72 | 170.4 | 0 | 0 | 0 | 112 | G15 S16 L21 L22 V23 | G15-L19 VanDerWaalsContact O-CD1 3.31Å; G15-L19 WeakPolarHBondContact O-CD1 3.31Å; G15-L19 VanDerWaalsContact O-CG 3.28Å; G15-L19 WeakPolarHBondContact O-CG 3.29Å; S16-L19 PolarHBondContact O-N 2.92Å; L19-L21 VanDerWaalsContact C-N 3.32Å; L19-L21 PolarHBondContact O-N 3.41Å; L19-L22 HydrophobicContact CD2-CD1 4.49Å; L19-L22 PolarHBondContact O-N 3.44Å; L19-V23 WeakPolarHBondContact O-CG2 3.28Å; L19-V23 PolarHBondContact O-N 3.32Å; L19-V23 VanDerWaalsContact O-CG2 3.29Å; L19-V23 WeakPolarHBondContact O-CB 3.23Å |
| 20 | R | 81.8 | Confident | 73.1 | Confident | 187 Ų | 187 | 93.9 Ų | 93.9 | 71% | 0.706 | 62% | 0.62 | S | S | * | * | H | α-helix | trans | -61.6 | -41.4 | 173.7 | -76.5 | -76.2 | -77.8 | -133 | -3 | 111.4 | S16 G17 G18 C24 | S16-R20 WeakPolarHBondContact O-CB 3.33Å; S16-R20 WeakPolarHBondContact O-CG 3.26Å; S16-R20 PolarHBondContact O-N 2.82Å; G17-R20 PolarHBondContact O-N 3.11Å; G18-R20 VanDerWaalsContact C-N 3.34Å; G18-R20 PolarHBondContact O-N 3.44Å; R20-C24 VanDerWaalsContact O-CB 3.28Å; R20-C24 WeakPolarHBondContact O-CB 3.28Å; R20-C24 PolarHBondContact O-N 3.48Å; R20-C24 PolarHBondContact O-SG 3Å |
| 21 | L | 82.4 | Confident | 73.1 | Confident | 128 Ų | 128 | 98.9 Ų | 98.9 | 67% | 0.67 | 62% | 0.618 | S | S | * | * | H | α-helix | trans | -66.6 | -41.8 | 175.5 | -68.1 | 175 | 0 | 0 | 0 | 112.2 | G17 G18 L19 C24 L25 | G17-L21 VanDerWaalsContact O-CG 3.3Å; G17-L21 WeakPolarHBondContact O-CG 3.44Å; G17-L21 PolarHBondContact O-N 3.45Å; G18-L21 PolarHBondContact O-N 2.83Å; G18-L21 VanDerWaalsContact O-N 3.17Å; L19-L21 VanDerWaalsContact C-N 3.32Å; L19-L21 PolarHBondContact O-N 3.41Å; L21-C24 PolarHBondContact O-N 3.17Å; L21-L25 VanDerWaalsContact O-CB 3.23Å; L21-L25 WeakPolarHBondContact O-CB 3.4Å; L21-L25 PolarHBondContact O-N 2.86Å |
| 22 | L | 86.6 | Confident | 72.7 | Confident | 111 Ų | 111 | 99.5 Ų | 99.5 | 58% | 0.581 | 61% | 0.608 | S | S | * | * | H | α-helix | trans | -62.9 | -42.8 | 175.6 | -71.2 | 171.1 | 0 | 0 | 0 | 111.8 | G18 L19 L25 L26 | G18-L22 VanDerWaalsContact O-CG 3.31Å; G18-L22 WeakPolarHBondContact O-CG 3.45Å; G18-L22 PolarHBondContact O-N 3.26Å; L19-L22 HydrophobicContact CD2-CD1 4.49Å; L19-L22 PolarHBondContact O-N 3.44Å; L22-L25 PolarHBondContact O-N 2.85Å; L22-L26 WeakPolarHBondContact O-CB 3.31Å; L22-L26 VanDerWaalsContact O-CB 3.26Å; L22-L26 PolarHBondContact O-N 3.46Å |
| 23 | V | 82.8 | Confident | 72.7 | Confident | 77 Ų | 77 | 98.8 Ų | 98.8 | 47% | 0.467 | 60% | 0.6 | S | S | . | * | H | α-helix | trans | -68.7 | -43.1 | 176.1 | 171.6 | 0 | 0 | 0 | 0 | 111.1 | L19 L25 L26 L27 | L19-V23 WeakPolarHBondContact O-CG2 3.28Å; L19-V23 PolarHBondContact O-N 3.32Å; L19-V23 VanDerWaalsContact O-CG2 3.29Å; L19-V23 WeakPolarHBondContact O-CB 3.23Å; V23-L25 VanDerWaalsContact C-N 3.3Å; V23-L25 PolarHBondContact O-N 2.83Å; V23-L26 PolarHBondContact O-N 2.81Å; V23-L27 HydrophobicContact CG1-CD1 3.89Å; V23-L27 HydrophobicContact CG1-CG 4.29Å; V23-L27 WeakPolarHBondContact O-CB 3.4Å; V23-L27 VanDerWaalsContact O-CG 3.26Å; V23-L27 WeakPolarHBondContact O-CG 2.89Å; V23-L27 PolarHBondContact O-N 3.38Å |
| 24 | C | 83.1 | Confident | 72.8 | Confident | 72 Ų | 72 | 98.4 Ų | 98.4 | 49% | 0.486 | 61% | 0.613 | S | S | . | * | H | α-helix | trans | -60.7 | -41.7 | 174.3 | -72.8 | 0 | 0 | 0 | 0 | 111.3 | R20 L21 L27 L28 | R20-C24 VanDerWaalsContact O-CB 3.28Å; R20-C24 WeakPolarHBondContact O-CB 3.28Å; R20-C24 PolarHBondContact O-N 3.48Å; R20-C24 PolarHBondContact O-SG 3Å; L21-C24 PolarHBondContact O-N 3.17Å; C24-L27 PolarHBondContact O-N 2.84Å; C24-L28 WeakPolarHBondContact O-CB 3.26Å; C24-L28 PolarHBondContact O-N 2.78Å |
| 25 | L | 85 | Confident | 72.6 | Confident | 100 Ų | 100 | 99 Ų | 99 | 52% | 0.524 | 60% | 0.6 | S | S | . | * | H | α-helix | trans | -67.1 | -42.5 | 175.7 | -172.2 | 64.1 | 0 | 0 | 0 | 110.7 | L21 L22 V23 L27 L28 S29 | L21-L25 VanDerWaalsContact O-CB 3.23Å; L21-L25 WeakPolarHBondContact O-CB 3.4Å; L21-L25 PolarHBondContact O-N 2.86Å; L22-L25 PolarHBondContact O-N 2.85Å; V23-L25 VanDerWaalsContact C-N 3.3Å; V23-L25 PolarHBondContact O-N 2.83Å; L25-L27 VanDerWaalsContact C-N 3.34Å; L25-L27 PolarHBondContact O-N 3.23Å; L25-L28 PolarHBondContact O-N 3.44Å; L25-S29 WeakPolarHBondContact O-CA 2.73Å; L25-S29 WeakPolarHBondContact O-CB 3.48Å; L25-S29 PolarHBondContact O-N 3.47Å; L25-S29 PolarHBondContact O-OG 2.78Å |
| 26 | L | 84 | Confident | 72.5 | Confident | 125 Ų | 125 | 101.9 Ų | 101.9 | 65% | 0.654 | 61% | 0.614 | S | S | * | * | H | α-helix | trans | -64.7 | -34.5 | 175.9 | -178.9 | 64.1 | 0 | 0 | 0 | 112.5 | L22 V23 G30 | L22-L26 WeakPolarHBondContact O-CB 3.31Å; L22-L26 VanDerWaalsContact O-CB 3.26Å; L22-L26 PolarHBondContact O-N 3.46Å; V23-L26 PolarHBondContact O-N 2.81Å; L26-G30 WeakPolarHBondContact O-CA 3.3Å; L26-G30 PolarHBondContact O-N 3.4Å |
| 27 | L | 82.6 | Confident | 72.4 | Confident | 126 Ų | 126 | 102.7 Ų | 102.7 | 66% | 0.66 | 62% | 0.624 | S | S | * | * | H | α-helix | trans | -77.2 | -38.5 | 175.9 | -70.6 | 172.7 | 0 | 0 | 0 | 112 | V23 C24 L25 G30 | V23-L27 HydrophobicContact CG1-CD1 3.89Å; V23-L27 HydrophobicContact CG1-CG 4.29Å; V23-L27 WeakPolarHBondContact O-CB 3.4Å; V23-L27 VanDerWaalsContact O-CG 3.26Å; V23-L27 WeakPolarHBondContact O-CG 2.89Å; V23-L27 PolarHBondContact O-N 3.38Å; C24-L27 PolarHBondContact O-N 2.84Å; L25-L27 VanDerWaalsContact C-N 3.34Å; L25-L27 PolarHBondContact O-N 3.23Å; L27-G30 WeakPolarHBondContact O-CA 3.1Å; L27-G30 PolarHBondContact O-N 2.66Å |
| 28 | L | 79.1 | Confident | 71.8 | Confident | 142 Ų | 142 | 107.9 Ų | 107.9 | 74% | 0.743 | 64% | 0.641 | S | S | * | * | H | α-helix | trans | -67.3 | -45.9 | 175.5 | -179.6 | 64.7 | 0 | 0 | 0 | 110.9 | C24 L25 G30 | C24-L28 WeakPolarHBondContact O-CB 3.26Å; C24-L28 PolarHBondContact O-N 2.78Å; L25-L28 PolarHBondContact O-N 3.44Å; L28-G30 VanDerWaalsContact C-N 3.28Å |
| 29 | S | 71.4 | Confident | 71.1 | Confident | 61 Ų | 61 | 110.5 Ų | 110.5 | 43% | 0.427 | 65% | 0.653 | S | S | . | * | H | α-helix | trans | -64.6 | -38.8 | 168.7 | -66 | 0 | 0 | 0 | 0 | 109.5 | L25 R31 P32 | L25-S29 WeakPolarHBondContact O-CA 2.73Å; L25-S29 WeakPolarHBondContact O-CB 3.48Å; L25-S29 PolarHBondContact O-N 3.47Å; L25-S29 PolarHBondContact O-OG 2.78Å; S29-R31 CarbonylContact O-C 3.17Å; S29-R31 WeakPolarHBondContact O-CA 3.36Å; S29-R31 PolarHBondContact O-N 2.7Å; S29-P32 WeakPolarHBondContact O-CG 3.08Å; S29-P32 WeakPolarHBondContact O-CD 3.43Å; S29-P32 WeakPolarHBondContact O-CB 2.93Å; S29-P32 VanDerWaalsContact C-CD 3.48Å |
| 30 | G | 62.7 | Low | 69.9 | Low | 49 Ų | 49 | 110.5 Ų | 110.5 | 51% | 0.505 | 67% | 0.669 | S | S | . | * | T | Hydrogen-bonded Turn | trans | -47.4 | -0.6 | -176.6 | 0 | 0 | 0 | 0 | 0 | 118.3 | L26 L27 L28 P32 | L26-G30 WeakPolarHBondContact O-CA 3.3Å; L26-G30 PolarHBondContact O-N 3.4Å; L27-G30 WeakPolarHBondContact O-CA 3.1Å; L27-G30 PolarHBondContact O-N 2.66Å; L28-G30 VanDerWaalsContact C-N 3.28Å; G30-P32 VanDerWaalsContact CA-CD 3.42Å |
| 31 | R | 61.1 | Low | 68.5 | Low | 238 Ų | 238 | 112.6 Ų | 112.6 | 90% | 0.898 | 69% | 0.686 | S | S | * | * | | | trans | -97.4 | 39.2 | 152 | -66.2 | -179.8 | 155.4 | -165.9 | -5.9 | 113.2 | S29 G33 | S29-R31 CarbonylContact O-C 3.17Å; S29-R31 WeakPolarHBondContact O-CA 3.36Å; S29-R31 PolarHBondContact O-N 2.7Å; R31-G33 PolarHBondContact O-N 3Å |
| 32 | P | 57.4 | Low | 67.9 | Low | 95 Ų | 95 | 111.8 Ų | 111.8 | 62% | 0.617 | 69% | 0.687 | S | S | * | * | S | Bend | trans | -105.2 | 69.5 | 172.5 | 39.5 | -16.4 | 0 | 0 | 0 | 105.5 | S29 G30 | S29-P32 WeakPolarHBondContact O-CG 3.08Å; S29-P32 WeakPolarHBondContact O-CD 3.43Å; S29-P32 WeakPolarHBondContact O-CB 2.93Å; S29-P32 VanDerWaalsContact C-CD 3.48Å; G30-P32 VanDerWaalsContact CA-CD 3.42Å |
| 33 | G | 57 | Low | 66.9 | Low | 55 Ų | 55 | 111.8 Ų | 111.8 | 57% | 0.567 | 69% | 0.692 | S | S | * | * | | | trans | 48.2 | 106.5 | 169.1 | 0 | 0 | 0 | 0 | 0 | 116.4 | R31 C35 | R31-G33 PolarHBondContact O-N 3Å; G33-C35 PolarHBondContact O-N 2.79Å; G33-C35 PolarHBondContact O-SG 3.43Å |
| 34 | G | 60.9 | Low | 66 | Low | 94 Ų | 94 | 113.8 Ų | 113.8 | 97% | 0.969 | 71% | 0.705 | S | S | * | * | | | trans | -53.2 | 98.7 | 160.7 | 0 | 0 | 0 | 0 | 0 | 111.7 | | |
| 35 | C | 56.2 | Low | 65 | Low | 106 Ų | 106 | 116.2 Ų | 116.2 | 72% | 0.716 | 72% | 0.718 | S | S | * | * | | | trans | -146.5 | 82.5 | 161 | 41.9 | 0 | 0 | 0 | 0 | 107.3 | G33 A37 | G33-C35 PolarHBondContact O-N 2.79Å; G33-C35 PolarHBondContact O-SG 3.43Å; C35-A37 PolarHBondContact O-N 2.96Å |
| 36 | S | 55.6 | Low | 63.7 | Low | 107 Ų | 107 | 117.3 Ų | 117.3 | 75% | 0.748 | 73% | 0.73 | S | S | * | * | | | trans | -54.5 | 81.8 | 142.1 | -78 | 0 | 0 | 0 | 0 | 107.4 | I38 | S36-I38 PolarHBondContact O-N 2.77Š|
| 37 | A | 58.9 | Low | 62.4 | Low | 91 Ų | 91 | 116.7 Ų | 116.7 | 75% | 0.752 | 74% | 0.735 | S | S | * | * | | | trans | -76.6 | 58.5 | 158.6 | 0 | 0 | 0 | 0 | 0 | 107.3 | C35 S39 | C35-A37 PolarHBondContact O-N 2.96Å; A37-S39 PolarHBondContact O-N 3.08Å; A37-S39 VanDerWaalsContact O-N 3.11Å |
| 38 | I | 60.5 | Low | 60.9 | Low | 150 Ų | 150 | 116.1 Ų | 116.1 | 77% | 0.769 | 74% | 0.74 | S | S | * | * | | | trans | -81 | 76 | 158.2 | -45.5 | 158.6 | 0 | 0 | 0 | 103.5 | S36 | S36-I38 PolarHBondContact O-N 2.77Š|
| 39 | S | 62.5 | Low | 59.5 | Low | 96 Ų | 96 | 114.1 Ų | 114.1 | 67% | 0.671 | 74% | 0.74 | S | S | * | * | | | trans | -128.5 | 76.7 | 165.8 | -168.1 | 0 | 0 | 0 | 0 | 106.1 | A37 H41 | A37-S39 PolarHBondContact O-N 3.08Å; A37-S39 VanDerWaalsContact O-N 3.11Å; S39-H41 PolarHBondContact O-N 3.11Å; S39-H41 VanDerWaalsContact O-N 3.08Å |
| 40 | A | 56.3 | Low | 58.5 | Low | 110 Ų | 110 | 118.5 Ų | 118.5 | 91% | 0.909 | 77% | 0.766 | S | S | * | * | | | trans | -68.8 | 90.3 | 153.5 | 0 | 0 | 0 | 0 | 0 | 106.2 | | |
| 41 | H | 53.3 | Low | 58.2 | Low | 231 Ų | 231 | 124.8 Ų | 124.8 | 100% | 1.069 | 79% | 0.79 | S | S | * | * | | | trans | -137.3 | 0 | 164.1 | -172.8 | -57.7 | 0 | 0 | 0 | 107.9 | S39 | S39-H41 PolarHBondContact O-N 3.11Å; S39-H41 VanDerWaalsContact O-N 3.08Å |