885
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C1 | H11A | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | C3 | doub | 1.38Å | 1.41Å | Aromatic |
| C2 | C7 | sing | 1.38Å | 1.44Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.42Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | doub | 1.39Å | 1.44Å | Aromatic |
| C4 | S1 | sing | 1.76Å | 1.79Å | |
| C5 | C6 | sing | 1.39Å | 1.43Å | Aromatic |
| C5 | N1 | sing | 1.40Å | 1.39Å | |
| C6 | C7 | doub | 1.38Å | 1.43Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | CL | sing | 1.74Å | 1.73Å | |
| N1 | HN11 | sing | 0.97Å | 1.00Å | |
| N1 | HN12 | sing | 0.97Å | 1.00Å | |
| S1 | O1 | doub | 1.42Å | 1.46Å | |
| S1 | O2 | doub | 1.42Å | 1.46Å | |
| S1 | N2 | sing | 1.66Å | 1.73Å | |
| N2 | C8 | sing | 1.47Å | 1.50Å | |
| N2 | C11 | sing | 1.47Å | 1.51Å | |
| C8 | C9 | sing | 1.55Å | 1.52Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C9 | C10 | sing | 1.55Å | 1.52Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C10 | C11 | sing | 1.54Å | 1.53Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C11 | C12 | sing | 1.51Å | 1.55Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | O3 | sing | 1.34Å | 1.27Å | |
| C12 | O4 | doub | 1.21Å | 1.26Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | H11A | 109.5° | 109.5° |
| C2 | C1 | H12 | 109.5° | 109.4° |
| C2 | C1 | H13 | 109.5° | 109.5° |
| C1 | C2 | C3 | 118.0° | 119.9° |
| C1 | C2 | C7 | 123.7° | 120.0° |
| H11A | C1 | H12 | 109.4° | 109.5° |
| H11A | C1 | H13 | 109.4° | 109.5° |
| H12 | C1 | H13 | 109.5° | 109.4° |
| C3 | C2 | C7 | 118.2° | 120.1° |
| C2 | C3 | C4 | 121.4° | 120.1° |
| C2 | C3 | H3 | 119.3° | 120.0° |
| C2 | C7 | C6 | 120.4° | 120.1° |
| C2 | C7 | CL | 122.3° | 119.9° |
| C4 | C3 | H3 | 119.3° | 119.9° |
| C3 | C4 | C5 | 121.1° | 120.0° |
| C3 | C4 | S1 | 116.4° | 120.0° |
| C5 | C4 | S1 | 122.5° | 120.0° |
| C4 | C5 | C6 | 117.4° | 119.8° |
| C4 | C5 | N1 | 123.8° | 120.1° |
| C4 | S1 | O1 | 105.7° | 105.8° |
| C4 | S1 | O2 | 108.5° | 105.8° |
| C4 | S1 | N2 | 104.7° | 107.4° |
| C6 | C5 | N1 | 118.8° | 120.1° |
| C5 | C6 | C7 | 121.4° | 119.9° |
| C5 | C6 | H6 | 119.3° | 120.1° |
| C5 | N1 | HN11 | 109.5° | 120.1° |
| C5 | N1 | HN12 | 109.5° | 120.0° |
| C7 | C6 | H6 | 119.3° | 120.0° |
| C6 | C7 | CL | 117.3° | 120.0° |
| HN11 | N1 | HN12 | 109.5° | 120.0° |
| O1 | S1 | O2 | 119.4° | 125.4° |
| O1 | S1 | N2 | 108.7° | 105.7° |
| O2 | S1 | N2 | 108.9° | 105.7° |
| S1 | N2 | C8 | 118.2° | 125.6° |
| S1 | N2 | C11 | 114.9° | 125.7° |
| C8 | N2 | C11 | 107.4° | 108.7° |
| N2 | C8 | C9 | 104.0° | 104.8° |
| N2 | C8 | H81 | 111.3° | 110.4° |
| N2 | C8 | H82 | 112.5° | 110.3° |
| N2 | C11 | C10 | 105.4° | 107.3° |
| N2 | C11 | C12 | 106.2° | 110.3° |
| N2 | C11 | H11 | 117.0° | 109.6° |
| C9 | C8 | H81 | 111.3° | 110.4° |
| C9 | C8 | H82 | 112.5° | 110.4° |
| C8 | C9 | C10 | 102.4° | 101.6° |
| C8 | C9 | H91 | 111.9° | 111.0° |
| C8 | C9 | H92 | 113.4° | 110.9° |
| H81 | C8 | H82 | 105.4° | 110.5° |
| C10 | C9 | H91 | 111.9° | 111.0° |
| C10 | C9 | H92 | 113.4° | 111.0° |
| C9 | C10 | C11 | 104.5° | 103.1° |
| C9 | C10 | H101 | 111.2° | 110.7° |
| C9 | C10 | H102 | 112.3° | 110.7° |
| H91 | C9 | H92 | 104.2° | 111.0° |
| C11 | C10 | H101 | 111.2° | 110.9° |
| C11 | C10 | H102 | 112.2° | 110.6° |
| C10 | C11 | C12 | 117.0° | 109.9° |
| C10 | C11 | H11 | 106.3° | 109.9° |
| H101 | C10 | H102 | 105.7° | 110.7° |
| C12 | C11 | H11 | 105.5° | 109.9° |
| C11 | C12 | O3 | 117.5° | 120.0° |
| C11 | C12 | O4 | 113.9° | 120.0° |
| O3 | C12 | O4 | 128.6° | 120.0° |
| C12 | O3 | HO3 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | H11A | H12 | 120.0° | 119.9° |
| C2 | C1 | H11A | H13 | 120.0° | 120.1° |
| C2 | C1 | H12 | H13 | 120.0° | 120.0° |
| C1 | C2 | C3 | C7 | 178.9° | 179.8° |
| C1 | C2 | C3 | C4 | 179.9° | 180.0° |
| C1 | C2 | C3 | H3 | 0.1° | 0.0° |
| C1 | C2 | C7 | C6 | 180.0° | 179.7° |
| C1 | C2 | C7 | CL | 0.0° | 0.2° |
| H11A | C1 | H12 | H13 | 120.0° | 120.1° |
| H11A | C1 | C2 | C3 | 30.6° | 90.0° |
| H11A | C1 | C2 | C7 | 150.5° | 90.2° |
| H12 | C1 | C2 | C3 | 89.3° | 150.0° |
| H12 | C1 | C2 | C7 | 89.5° | 29.8° |
| H13 | C1 | C2 | C3 | 150.6° | 30.0° |
| H13 | C1 | C2 | C7 | 30.5° | 149.7° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.2° | 0.1° |
| C2 | C3 | C4 | S1 | 178.5° | 180.0° |
| C3 | C2 | C7 | C6 | 1.2° | 0.5° |
| C3 | C2 | C7 | CL | 178.8° | 179.9° |
| C7 | C2 | C3 | C4 | 1.0° | 0.3° |
| C7 | C2 | C3 | H3 | 179.0° | 179.8° |
| C2 | C7 | C6 | C5 | 0.6° | 0.5° |
| C2 | C7 | C6 | CL | 179.9° | 179.6° |
| C2 | C7 | C6 | H6 | 179.4° | 179.7° |
| C3 | C4 | C5 | S1 | 178.1° | 180.0° |
| C3 | C4 | C5 | C6 | 0.4° | 0.1° |
| C3 | C4 | C5 | N1 | 179.8° | 180.0° |
| C3 | C4 | S1 | O1 | 105.7° | 133.8° |
| C3 | C4 | S1 | O2 | 23.4° | 1.0° |
| C3 | C4 | S1 | N2 | 139.6° | 113.6° |
| H3 | C3 | C4 | C5 | 179.7° | 180.0° |
| H3 | C3 | C4 | S1 | 1.5° | 0.0° |
| C4 | C5 | C6 | N1 | 179.8° | 180.0° |
| C4 | C5 | C6 | C7 | 0.2° | 0.3° |
| C4 | C5 | C6 | H6 | 179.8° | 180.0° |
| C4 | C5 | N1 | HN11 | 150.0° | 7.7° |
| C4 | C5 | N1 | HN12 | 30.0° | 172.4° |
| C5 | C4 | S1 | O1 | 72.5° | 46.1° |
| C5 | C4 | S1 | O2 | 158.4° | 179.0° |
| C5 | C4 | S1 | N2 | 42.2° | 66.4° |
| S1 | C4 | C5 | C6 | 177.8° | 180.0° |
| S1 | C4 | C5 | N1 | 2.0° | 0.0° |
| C4 | S1 | O1 | O2 | 122.4° | 123.2° |
| C4 | S1 | O1 | N2 | 111.9° | 113.7° |
| C4 | S1 | O2 | N2 | 113.5° | 113.7° |
| C4 | S1 | N2 | C8 | 68.9° | 82.8° |
| C4 | S1 | N2 | C11 | 162.6° | 97.5° |
| C5 | C6 | C7 | H6 | 180.0° | 179.8° |
| C5 | C6 | C7 | CL | 179.4° | 179.9° |
| C6 | C5 | N1 | HN11 | 29.8° | 172.4° |
| C6 | C5 | N1 | HN12 | 149.8° | 7.6° |
| N1 | C5 | C6 | C7 | 180.0° | 179.8° |
| N1 | C5 | C6 | H6 | 0.0° | 0.0° |
| C5 | N1 | HN11 | HN12 | 120.0° | 180.0° |
| H6 | C6 | C7 | CL | 0.6° | 0.2° |
| O1 | S1 | O2 | N2 | 125.6° | 123.1° |
| O1 | S1 | N2 | C8 | 178.5° | 164.6° |
| O1 | S1 | N2 | C11 | 50.0° | 15.1° |
| O2 | S1 | N2 | C8 | 47.0° | 29.8° |
| O2 | S1 | N2 | C11 | 81.5° | 149.9° |
| S1 | N2 | C8 | C11 | 131.9° | 179.7° |
| S1 | N2 | C8 | C9 | 106.0° | 155.9° |
| S1 | N2 | C8 | H81 | 134.0° | 37.1° |
| S1 | N2 | C8 | H82 | 16.0° | 85.3° |
| S1 | N2 | C11 | C10 | 131.4° | 178.8° |
| S1 | N2 | C11 | C12 | 103.8° | 61.5° |
| S1 | N2 | C11 | H11 | 13.6° | 59.6° |
| N2 | C8 | C9 | H81 | 120.0° | 118.8° |
| N2 | C8 | C9 | H82 | 122.0° | 118.8° |
| N2 | C8 | H81 | H82 | 122.2° | 122.3° |
| N2 | C8 | C9 | C10 | 39.2° | 37.0° |
| N2 | C8 | C9 | H91 | 80.8° | 81.1° |
| N2 | C8 | C9 | H92 | 161.8° | 155.0° |
| C8 | N2 | C11 | C10 | 2.3° | 1.4° |
| C8 | N2 | C11 | C12 | 122.5° | 118.3° |
| C8 | N2 | C11 | H11 | 120.1° | 120.7° |
| C11 | N2 | C8 | C9 | 25.9° | 24.4° |
| C11 | N2 | C8 | H81 | 94.1° | 143.2° |
| C11 | N2 | C8 | H82 | 147.9° | 94.5° |
| N2 | C11 | C10 | C9 | 22.2° | 21.9° |
| N2 | C11 | C10 | C12 | 117.7° | 119.9° |
| N2 | C11 | C10 | H11 | 124.8° | 119.1° |
| N2 | C11 | C10 | H101 | 142.2° | 140.3° |
| N2 | C11 | C10 | H102 | 99.7° | 96.5° |
| N2 | C11 | C12 | H11 | 124.8° | 120.9° |
| N2 | C11 | C12 | O3 | 19.2° | 179.5° |
| N2 | C11 | C12 | O4 | 160.2° | 0.5° |
| C9 | C8 | H81 | H82 | 122.2° | 122.3° |
| C8 | C9 | C10 | H91 | 120.0° | 118.0° |
| C8 | C9 | C10 | H92 | 122.5° | 118.0° |
| C8 | C9 | H91 | H92 | 122.9° | 123.9° |
| C8 | C9 | C10 | C11 | 37.9° | 35.3° |
| C8 | C9 | C10 | H101 | 157.9° | 153.9° |
| C8 | C9 | C10 | H102 | 84.0° | 82.9° |
| H81 | C8 | C9 | C10 | 80.8° | 155.9° |
| H81 | C8 | C9 | H91 | 159.2° | 37.8° |
| H81 | C8 | C9 | H92 | 41.8° | 86.1° |
| H82 | C8 | C9 | C10 | 161.3° | 81.8° |
| H82 | C8 | C9 | H91 | 41.3° | 160.2° |
| H82 | C8 | C9 | H92 | 76.2° | 36.3° |
| C10 | C9 | H91 | H92 | 122.9° | 124.0° |
| C9 | C10 | C11 | H101 | 120.0° | 118.4° |
| C9 | C10 | C11 | H102 | 121.9° | 118.3° |
| C9 | C10 | H101 | H102 | 122.0° | 123.2° |
| C9 | C10 | C11 | C12 | 139.9° | 141.8° |
| C9 | C10 | C11 | H11 | 102.6° | 97.2° |
| H91 | C9 | C10 | C11 | 82.1° | 82.7° |
| H91 | C9 | C10 | H101 | 37.9° | 35.9° |
| H91 | C9 | C10 | H102 | 156.0° | 159.1° |
| H92 | C9 | C10 | C11 | 160.4° | 153.3° |
| H92 | C9 | C10 | H101 | 79.6° | 88.1° |
| H92 | C9 | C10 | H102 | 38.6° | 35.1° |
| C11 | C10 | H101 | H102 | 122.0° | 123.1° |
| C10 | C11 | C12 | H11 | 117.9° | 121.0° |
| C10 | C11 | C12 | O3 | 98.1° | 61.5° |
| C10 | C11 | C12 | O4 | 82.5° | 118.5° |
| H101 | C10 | C11 | C12 | 100.1° | 99.8° |
| H101 | C10 | C11 | H11 | 17.4° | 21.2° |
| H102 | C10 | C11 | C12 | 18.1° | 23.5° |
| H102 | C10 | C11 | H11 | 135.5° | 144.5° |
| C11 | C12 | O3 | O4 | 179.3° | 180.0° |
| C11 | C12 | O3 | HO3 | 179.3° | 180.0° |
| H11 | C11 | C12 | O3 | 144.0° | 59.5° |
| H11 | C11 | C12 | O4 | 35.3° | 120.4° |
| O4 | C12 | O3 | HO3 | 0.0° | 0.0° |
