TST
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C1 | sing | 1.82Å | 1.83Å | |
| S1 | C4 | sing | 1.82Å | 1.60Å | |
| C1 | C2 | sing | 1.53Å | 1.64Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12A | sing | 1.09Å | 1.10Å | |
| C2 | N1 | sing | 1.46Å | 1.57Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| N1 | C3 | sing | 1.46Å | 1.65Å | |
| N1 | S2 | sing | 1.66Å | 1.60Å | |
| C3 | C4 | sing | 1.53Å | 1.69Å | |
| C3 | C5 | sing | 1.51Å | 1.69Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H41 | sing | 1.09Å | 1.10Å | |
| C4 | H42 | sing | 1.09Å | 1.10Å | |
| C5 | N2 | sing | 1.35Å | 1.32Å | |
| C5 | O1 | doub | 1.21Å | 1.15Å | |
| N2 | C6 | sing | 1.47Å | 1.42Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C6 | C8 | sing | 1.51Å | 1.61Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | C9 | sing | 1.53Å | 1.50Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C8 | O2 | sing | 1.34Å | 1.37Å | |
| C8 | O3 | doub | 1.21Å | 1.14Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C9 | C10 | sing | 1.53Å | 1.58Å | |
| C9 | C18 | sing | 1.53Å | 1.53Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H103 | sing | 1.09Å | 1.10Å | |
| S2 | C11 | sing | 1.76Å | 1.67Å | |
| S2 | O4 | doub | 1.42Å | 1.41Å | |
| S2 | O5 | doub | 1.42Å | 1.42Å | |
| C11 | C12 | doub | 1.38Å | 1.48Å | Aromatic |
| C11 | C16 | sing | 1.38Å | 1.48Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.50Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | doub | 1.38Å | 1.42Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | C15 | sing | 1.38Å | 1.44Å | Aromatic |
| C14 | C17 | sing | 1.51Å | 1.52Å | |
| C15 | C16 | doub | 1.38Å | 1.46Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H173 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H183 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | S1 | C4 | 96.7° | 99.7° |
| S1 | C1 | C2 | 100.6° | 109.2° |
| S1 | C1 | H11 | 114.4° | 109.5° |
| S1 | C1 | H12A | 112.5° | 109.5° |
| S1 | C4 | C3 | 108.5° | 109.2° |
| S1 | C4 | H41 | 110.0° | 109.6° |
| S1 | C4 | H42 | 109.8° | 109.5° |
| C2 | C1 | H11 | 114.4° | 109.5° |
| C2 | C1 | H12A | 112.6° | 109.5° |
| C1 | C2 | N1 | 102.0° | 109.6° |
| C1 | C2 | H21 | 113.6° | 109.5° |
| C1 | C2 | H22 | 112.0° | 109.5° |
| H11 | C1 | H12A | 102.8° | 109.6° |
| N1 | C2 | H21 | 113.6° | 109.4° |
| N1 | C2 | H22 | 112.0° | 109.5° |
| C2 | N1 | C3 | 107.0° | 120.4° |
| C2 | N1 | S2 | 129.4° | 119.8° |
| H21 | C2 | H22 | 103.9° | 109.4° |
| C3 | N1 | S2 | 123.6° | 119.8° |
| N1 | C3 | C4 | 105.5° | 109.5° |
| N1 | C3 | C5 | 114.4° | 109.4° |
| N1 | C3 | H3 | 110.7° | 109.5° |
| N1 | S2 | C11 | 105.5° | 107.4° |
| N1 | S2 | O4 | 108.5° | 105.8° |
| N1 | S2 | O5 | 94.1° | 105.7° |
| C4 | C3 | C5 | 114.3° | 109.5° |
| C4 | C3 | H3 | 110.8° | 109.4° |
| C3 | C4 | H41 | 110.0° | 109.5° |
| C3 | C4 | H42 | 109.8° | 109.5° |
| C5 | C3 | H3 | 101.1° | 109.5° |
| C3 | C5 | N2 | 115.8° | 120.0° |
| C3 | C5 | O1 | 113.4° | 120.0° |
| H41 | C4 | H42 | 108.7° | 109.5° |
| N2 | C5 | O1 | 129.6° | 120.0° |
| C5 | N2 | C6 | 119.8° | 120.0° |
| C5 | N2 | HN2 | 120.1° | 120.0° |
| C6 | N2 | HN2 | 120.1° | 120.0° |
| N2 | C6 | C7 | 111.1° | 109.5° |
| N2 | C6 | C8 | 112.7° | 109.5° |
| N2 | C6 | H6 | 106.0° | 109.5° |
| C7 | C6 | C8 | 109.3° | 109.4° |
| C7 | C6 | H6 | 109.6° | 109.5° |
| C6 | C7 | C9 | 116.2° | 109.5° |
| C6 | C7 | H71 | 105.7° | 109.5° |
| C6 | C7 | H72 | 107.3° | 109.5° |
| C8 | C6 | H6 | 107.9° | 109.5° |
| C6 | C8 | O2 | 118.9° | 120.0° |
| C6 | C8 | O3 | 118.1° | 120.0° |
| C9 | C7 | H71 | 105.8° | 109.5° |
| C9 | C7 | H72 | 107.3° | 109.5° |
| C7 | C9 | C10 | 112.4° | 109.5° |
| C7 | C9 | C18 | 105.8° | 109.5° |
| C7 | C9 | H9 | 110.1° | 109.4° |
| H71 | C7 | H72 | 114.9° | 109.4° |
| O2 | C8 | O3 | 123.0° | 120.0° |
| C8 | O2 | HO2 | 109.5° | 120.0° |
| C10 | C9 | C18 | 109.6° | 109.5° |
| C10 | C9 | H9 | 106.3° | 109.4° |
| C9 | C10 | H101 | 109.5° | 109.5° |
| C9 | C10 | H102 | 109.4° | 109.5° |
| C9 | C10 | H103 | 109.5° | 109.4° |
| C18 | C9 | H9 | 112.8° | 109.5° |
| C9 | C18 | H181 | 109.4° | 109.4° |
| C9 | C18 | H182 | 109.5° | 109.4° |
| C9 | C18 | H183 | 109.5° | 109.5° |
| H101 | C10 | H102 | 109.5° | 109.5° |
| H101 | C10 | H103 | 109.4° | 109.5° |
| H102 | C10 | H103 | 109.5° | 109.4° |
| C11 | S2 | O4 | 107.1° | 105.8° |
| C11 | S2 | O5 | 114.0° | 105.8° |
| S2 | C11 | C12 | 119.2° | 120.0° |
| S2 | C11 | C16 | 122.9° | 120.0° |
| O4 | S2 | O5 | 125.1° | 125.4° |
| C12 | C11 | C16 | 117.9° | 120.0° |
| C11 | C12 | C13 | 119.0° | 120.0° |
| C11 | C12 | H12 | 120.5° | 120.0° |
| C11 | C16 | C15 | 120.7° | 120.0° |
| C11 | C16 | H16 | 119.6° | 120.0° |
| C13 | C12 | H12 | 120.5° | 120.0° |
| C12 | C13 | C14 | 121.5° | 120.0° |
| C12 | C13 | H13 | 119.2° | 120.0° |
| C14 | C13 | H13 | 119.3° | 120.0° |
| C13 | C14 | C15 | 120.2° | 120.0° |
| C13 | C14 | C17 | 121.0° | 120.0° |
| C15 | C14 | C17 | 118.9° | 120.0° |
| C14 | C15 | C16 | 120.7° | 120.0° |
| C14 | C15 | H15 | 119.7° | 120.0° |
| C14 | C17 | H171 | 109.5° | 109.5° |
| C14 | C17 | H172 | 109.5° | 109.5° |
| C14 | C17 | H173 | 109.5° | 109.5° |
| C16 | C15 | H15 | 119.6° | 120.0° |
| C15 | C16 | H16 | 119.6° | 120.0° |
| H171 | C17 | H172 | 109.5° | 109.5° |
| H171 | C17 | H173 | 109.5° | 109.4° |
| H172 | C17 | H173 | 109.4° | 109.5° |
| H181 | C18 | H182 | 109.5° | 109.4° |
| H181 | C18 | H183 | 109.4° | 109.5° |
| H182 | C18 | H183 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C1 | C2 | H11 | 123.1° | 119.9° |
| S1 | C1 | C2 | H12A | 120.0° | 119.9° |
| S1 | C1 | H11 | H12A | 122.3° | 120.1° |
| S1 | C1 | C2 | N1 | 79.7° | 59.4° |
| S1 | C1 | C2 | H21 | 157.6° | 179.4° |
| S1 | C1 | C2 | H22 | 40.3° | 60.7° |
| C1 | S1 | C4 | C3 | 69.9° | 57.4° |
| C1 | S1 | C4 | H41 | 169.7° | 62.5° |
| C1 | S1 | C4 | H42 | 50.1° | 177.3° |
| C4 | S1 | C1 | C2 | 76.8° | 57.4° |
| C4 | S1 | C1 | H11 | 46.3° | 62.5° |
| C4 | S1 | C1 | H12A | 163.2° | 177.3° |
| S1 | C4 | C3 | N1 | 66.7° | 59.4° |
| S1 | C4 | C3 | H41 | 120.4° | 120.0° |
| S1 | C4 | C3 | H42 | 120.0° | 119.9° |
| S1 | C4 | C3 | C5 | 60.0° | 179.3° |
| S1 | C4 | C3 | H3 | 173.4° | 60.6° |
| S1 | C4 | H41 | H42 | 120.2° | 120.2° |
| C2 | C1 | H11 | H12A | 122.4° | 120.2° |
| C1 | C2 | N1 | H21 | 122.6° | 120.0° |
| C1 | C2 | N1 | H22 | 120.0° | 120.1° |
| C1 | C2 | H21 | H22 | 122.0° | 120.0° |
| C1 | C2 | N1 | C3 | 74.4° | 62.9° |
| C1 | C2 | N1 | S2 | 104.6° | 117.1° |
| H11 | C1 | C2 | N1 | 43.3° | 60.6° |
| H11 | C1 | C2 | H21 | 79.3° | 59.4° |
| H11 | C1 | C2 | H22 | 163.4° | 179.4° |
| H12A | C1 | C2 | N1 | 160.3° | 179.2° |
| H12A | C1 | C2 | H21 | 37.6° | 60.8° |
| H12A | C1 | C2 | H22 | 79.7° | 59.2° |
| N1 | C2 | H21 | H22 | 122.0° | 119.9° |
| C2 | N1 | C3 | S2 | 179.0° | 180.0° |
| C2 | N1 | C3 | C4 | 64.2° | 62.9° |
| C2 | N1 | C3 | C5 | 62.4° | 177.2° |
| C2 | N1 | C3 | H3 | 175.8° | 57.1° |
| C2 | N1 | S2 | C11 | 67.7° | 97.4° |
| C2 | N1 | S2 | O4 | 177.8° | 15.2° |
| C2 | N1 | S2 | O5 | 48.6° | 150.0° |
| H21 | C2 | N1 | C3 | 163.0° | 177.1° |
| H21 | C2 | N1 | S2 | 18.1° | 2.9° |
| H22 | C2 | N1 | C3 | 45.6° | 57.2° |
| H22 | C2 | N1 | S2 | 135.4° | 122.8° |
| N1 | C3 | C4 | C5 | 126.6° | 120.0° |
| N1 | C3 | C4 | H3 | 119.9° | 120.0° |
| N1 | C3 | C5 | H3 | 119.0° | 120.0° |
| N1 | C3 | C4 | H41 | 172.9° | 60.6° |
| N1 | C3 | C4 | H42 | 53.3° | 179.3° |
| N1 | C3 | C5 | N2 | 4.3° | 111.8° |
| N1 | C3 | C5 | O1 | 164.6° | 68.2° |
| C3 | N1 | S2 | C11 | 113.5° | 82.6° |
| C3 | N1 | S2 | O4 | 1.0° | 164.8° |
| C3 | N1 | S2 | O5 | 130.2° | 30.0° |
| S2 | N1 | C3 | C4 | 114.8° | 117.1° |
| S2 | N1 | C3 | C5 | 118.6° | 2.9° |
| S2 | N1 | C3 | H3 | 5.1° | 122.9° |
| N1 | S2 | C11 | O4 | 115.5° | 112.6° |
| N1 | S2 | C11 | O5 | 101.8° | 112.5° |
| N1 | S2 | O4 | O5 | 109.2° | 123.1° |
| N1 | S2 | C11 | C12 | 97.7° | 72.1° |
| N1 | S2 | C11 | C16 | 82.0° | 108.1° |
| C4 | C3 | C5 | H3 | 119.1° | 120.0° |
| C3 | C4 | H41 | H42 | 120.3° | 120.1° |
| C4 | C3 | C5 | N2 | 126.2° | 128.2° |
| C4 | C3 | C5 | O1 | 42.8° | 51.8° |
| C5 | C3 | C4 | H41 | 60.4° | 59.4° |
| C5 | C3 | C4 | H42 | 180.0° | 60.7° |
| C3 | C5 | N2 | O1 | 166.8° | 180.0° |
| C3 | C5 | N2 | C6 | 164.8° | 180.0° |
| C3 | C5 | N2 | HN2 | 15.2° | 0.1° |
| H3 | C3 | C4 | H41 | 53.1° | 179.4° |
| H3 | C3 | C4 | H42 | 66.6° | 59.3° |
| H3 | C3 | C5 | N2 | 114.8° | 8.2° |
| H3 | C3 | C5 | O1 | 76.3° | 171.8° |
| C5 | N2 | C6 | HN2 | 180.0° | 179.9° |
| C5 | N2 | C6 | C7 | 162.5° | 155.0° |
| C5 | N2 | C6 | C8 | 74.4° | 85.1° |
| C5 | N2 | C6 | H6 | 43.5° | 34.9° |
| O1 | C5 | N2 | C6 | 2.0° | 0.1° |
| O1 | C5 | N2 | HN2 | 178.0° | 180.0° |
| N2 | C6 | C7 | C8 | 125.1° | 120.0° |
| N2 | C6 | C7 | H6 | 116.9° | 120.0° |
| N2 | C6 | C8 | H6 | 116.7° | 120.0° |
| N2 | C6 | C7 | C9 | 31.7° | 65.0° |
| N2 | C6 | C7 | H71 | 85.3° | 175.0° |
| N2 | C6 | C7 | H72 | 151.7° | 55.0° |
| N2 | C6 | C8 | O2 | 3.0° | 180.0° |
| N2 | C6 | C8 | O3 | 178.3° | 0.1° |
| HN2 | N2 | C6 | C7 | 17.4° | 24.9° |
| HN2 | N2 | C6 | C8 | 105.7° | 95.0° |
| HN2 | N2 | C6 | H6 | 136.5° | 145.0° |
| C7 | C6 | C8 | H6 | 119.2° | 120.0° |
| C6 | C7 | C9 | H71 | 116.9° | 120.0° |
| C6 | C7 | C9 | H72 | 120.0° | 120.1° |
| C6 | C7 | H71 | H72 | 118.1° | 120.0° |
| C7 | C6 | C8 | O2 | 121.2° | 60.0° |
| C7 | C6 | C8 | O3 | 57.6° | 120.0° |
| C6 | C7 | C9 | C10 | 172.6° | 175.0° |
| C6 | C7 | C9 | C18 | 67.8° | 65.0° |
| C6 | C7 | C9 | H9 | 54.3° | 55.0° |
| C8 | C6 | C7 | C9 | 93.4° | 175.0° |
| C8 | C6 | C7 | H71 | 149.7° | 55.0° |
| C8 | C6 | C7 | H72 | 26.6° | 65.0° |
| C6 | C8 | O2 | O3 | 178.7° | 179.9° |
| C6 | C8 | O2 | HO2 | 178.6° | 179.9° |
| H6 | C6 | C7 | C9 | 148.5° | 55.0° |
| H6 | C6 | C7 | H71 | 31.6° | 65.0° |
| H6 | C6 | C7 | H72 | 91.5° | 175.0° |
| H6 | C6 | C8 | O2 | 119.7° | 60.0° |
| H6 | C6 | C8 | O3 | 61.6° | 119.9° |
| C9 | C7 | H71 | H72 | 118.1° | 120.0° |
| C7 | C9 | C10 | C18 | 117.3° | 120.1° |
| C7 | C9 | C10 | H9 | 120.5° | 119.9° |
| C7 | C9 | C18 | H9 | 120.4° | 120.0° |
| C7 | C9 | C10 | H101 | 173.8° | 180.0° |
| C7 | C9 | C10 | H102 | 53.8° | 59.9° |
| C7 | C9 | C10 | H103 | 66.2° | 60.0° |
| C7 | C9 | C18 | H181 | 48.0° | 60.0° |
| C7 | C9 | C18 | H182 | 168.0° | 59.9° |
| C7 | C9 | C18 | H183 | 72.0° | 180.0° |
| H71 | C7 | C9 | C10 | 55.6° | 65.0° |
| H71 | C7 | C9 | C18 | 175.2° | 55.1° |
| H71 | C7 | C9 | H9 | 62.6° | 175.1° |
| H72 | C7 | C9 | C10 | 67.4° | 54.9° |
| H72 | C7 | C9 | C18 | 52.2° | 175.0° |
| H72 | C7 | C9 | H9 | 174.3° | 65.0° |
| O3 | C8 | O2 | HO2 | 0.0° | 0.0° |
| C10 | C9 | C18 | H9 | 118.2° | 120.0° |
| C9 | C10 | H101 | H102 | 120.0° | 120.1° |
| C9 | C10 | H101 | H103 | 120.0° | 119.9° |
| C9 | C10 | H102 | H103 | 120.1° | 119.9° |
| C10 | C9 | C18 | H181 | 169.3° | 60.1° |
| C10 | C9 | C18 | H182 | 70.7° | 180.0° |
| C10 | C9 | C18 | H183 | 49.4° | 60.0° |
| C18 | C9 | C10 | H101 | 68.8° | 59.9° |
| C18 | C9 | C10 | H102 | 171.1° | 180.0° |
| C18 | C9 | C10 | H103 | 51.1° | 60.0° |
| C9 | C18 | H181 | H182 | 120.0° | 119.9° |
| C9 | C18 | H181 | H183 | 120.0° | 120.0° |
| C9 | C18 | H182 | H183 | 120.1° | 120.1° |
| H9 | C9 | C10 | H101 | 53.4° | 60.1° |
| H9 | C9 | C10 | H102 | 66.6° | 60.0° |
| H9 | C9 | C10 | H103 | 173.3° | 180.0° |
| H9 | C9 | C18 | H181 | 72.4° | 180.0° |
| H9 | C9 | C18 | H182 | 47.6° | 60.1° |
| H9 | C9 | C18 | H183 | 167.6° | 60.0° |
| H101 | C10 | H102 | H103 | 120.0° | 120.0° |
| C11 | S2 | O4 | O5 | 137.4° | 123.2° |
| S2 | C11 | C12 | C16 | 179.7° | 179.7° |
| S2 | C11 | C12 | C13 | 179.6° | 180.0° |
| S2 | C11 | C12 | H12 | 0.4° | 0.1° |
| S2 | C11 | C16 | C15 | 179.6° | 179.8° |
| S2 | C11 | C16 | H16 | 0.4° | 0.2° |
| O4 | S2 | C11 | C12 | 146.8° | 40.5° |
| O4 | S2 | C11 | C16 | 33.5° | 139.2° |
| O5 | S2 | C11 | C12 | 4.1° | 175.3° |
| O5 | S2 | C11 | C16 | 176.2° | 4.4° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.7° | 0.1° |
| C11 | C12 | C13 | H13 | 179.3° | 180.0° |
| C12 | C11 | C16 | C15 | 0.7° | 0.5° |
| C12 | C11 | C16 | H16 | 179.3° | 179.9° |
| C16 | C11 | C12 | C13 | 0.1° | 0.3° |
| C16 | C11 | C12 | H12 | 179.9° | 179.8° |
| C11 | C16 | C15 | C14 | 1.0° | 0.4° |
| C11 | C16 | C15 | H16 | 180.0° | 179.6° |
| C11 | C16 | C15 | H15 | 179.0° | 179.8° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.5° | 0.0° |
| C12 | C13 | C14 | C17 | 179.6° | 180.0° |
| H12 | C12 | C13 | C14 | 179.3° | 180.0° |
| H12 | C12 | C13 | H13 | 0.7° | 0.1° |
| C13 | C14 | C15 | C17 | 179.9° | 180.0° |
| C13 | C14 | C15 | C16 | 0.4° | 0.2° |
| C13 | C14 | C15 | H15 | 179.6° | 180.0° |
| C13 | C14 | C17 | H171 | 86.3° | 90.0° |
| C13 | C14 | C17 | H172 | 33.7° | 150.0° |
| C13 | C14 | C17 | H173 | 153.7° | 30.0° |
| H13 | C13 | C14 | C15 | 179.5° | 179.9° |
| H13 | C13 | C14 | C17 | 0.4° | 0.1° |
| C14 | C15 | C16 | H15 | 180.0° | 179.8° |
| C14 | C15 | C16 | H16 | 179.1° | 180.0° |
| C15 | C14 | C17 | H171 | 93.8° | 90.0° |
| C15 | C14 | C17 | H172 | 146.1° | 30.0° |
| C15 | C14 | C17 | H173 | 26.2° | 150.0° |
| C17 | C14 | C15 | C16 | 179.5° | 179.9° |
| C17 | C14 | C15 | H15 | 0.5° | 0.1° |
| C14 | C17 | H171 | H172 | 120.0° | 120.0° |
| C14 | C17 | H171 | H173 | 120.0° | 120.0° |
| C14 | C17 | H172 | H173 | 120.0° | 120.0° |
| H15 | C15 | C16 | H16 | 0.9° | 0.2° |
| H171 | C17 | H172 | H173 | 120.0° | 120.0° |
| H181 | C18 | H182 | H183 | 120.0° | 120.0° |
