440
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | S | doub | 1.42Å | 1.45Å | |
| C6 | C7 | sing | 1.47Å | 1.53Å | |
| O1 | S | doub | 1.42Å | 1.43Å | |
| S | C9 | sing | 1.76Å | 1.75Å | |
| S | C10 | sing | 1.81Å | 1.79Å | |
| C2 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.41Å | Aromatic |
| C9 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | C8 | trip | 1.17Å | 1.19Å | |
| C12 | S1 | sing | 1.81Å | 1.80Å | |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C8 | C5 | sing | 1.47Å | 1.57Å | |
| C4 | O | sing | 1.36Å | 1.40Å | |
| C4 | C | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C | sing | 1.38Å | 1.40Å | Aromatic |
| O | C5 | sing | 1.43Å | 1.43Å | |
| C | H' | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H51 | sing | 1.09Å | 1.10Å | |
| C5 | H52 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C6 | H63 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| S1 | H1A | sing | 1.34Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | S | O1 | 119.6° | 121.0° |
| O2 | S | C9 | 107.4° | 104.3° |
| O2 | S | C10 | 112.6° | 110.6° |
| C6 | C7 | C8 | 179.2° | 180.0° |
| C7 | C6 | H61 | 109.5° | 109.5° |
| C7 | C6 | H62 | 109.4° | 109.4° |
| C7 | C6 | H63 | 109.5° | 109.5° |
| O1 | S | C9 | 108.3° | 104.3° |
| O1 | S | C10 | 106.0° | 110.5° |
| C9 | S | C10 | 101.3° | 104.5° |
| S | C9 | C2 | 120.0° | 119.9° |
| S | C9 | C1 | 118.6° | 119.9° |
| S | C10 | C11 | 111.2° | 109.5° |
| S | C10 | H101 | 108.9° | 109.5° |
| S | C10 | H102 | 108.5° | 109.5° |
| C3 | C2 | C9 | 118.8° | 120.0° |
| C2 | C3 | C4 | 120.2° | 120.0° |
| C3 | C2 | H2 | 120.6° | 120.0° |
| C2 | C3 | H3 | 119.9° | 120.0° |
| C2 | C9 | C1 | 121.3° | 120.1° |
| C9 | C2 | H2 | 120.6° | 120.0° |
| C3 | C4 | O | 118.4° | 120.1° |
| C3 | C4 | C | 120.1° | 119.8° |
| C4 | C3 | H3 | 119.9° | 120.0° |
| C9 | C1 | C | 119.5° | 120.1° |
| C9 | C1 | H1 | 120.3° | 120.0° |
| C7 | C8 | C5 | 176.8° | 180.0° |
| S1 | C12 | C11 | 109.8° | 109.5° |
| S1 | C12 | H121 | 109.3° | 109.5° |
| S1 | C12 | H122 | 109.3° | 109.4° |
| C12 | S1 | H1A | 109.5° | 103.0° |
| C12 | C11 | C10 | 111.2° | 109.5° |
| C12 | C11 | H111 | 108.9° | 109.5° |
| C12 | C11 | H112 | 108.5° | 109.5° |
| C11 | C12 | H121 | 109.4° | 109.5° |
| C11 | C12 | H122 | 109.3° | 109.5° |
| C11 | C10 | H101 | 108.9° | 109.5° |
| C11 | C10 | H102 | 108.5° | 109.5° |
| C10 | C11 | H111 | 108.9° | 109.5° |
| C10 | C11 | H112 | 108.5° | 109.5° |
| C8 | C5 | O | 116.8° | 109.5° |
| C8 | C5 | H51 | 107.1° | 109.4° |
| C8 | C5 | H52 | 105.4° | 109.5° |
| O | C4 | C | 121.4° | 120.1° |
| C4 | O | C5 | 116.8° | 117.0° |
| C4 | C | C1 | 120.0° | 119.9° |
| C4 | C | H' | 120.0° | 120.0° |
| C1 | C | H' | 120.0° | 120.0° |
| C | C1 | H1 | 120.2° | 119.9° |
| O | C5 | H51 | 107.1° | 109.4° |
| O | C5 | H52 | 105.4° | 109.5° |
| H51 | C5 | H52 | 115.5° | 109.5° |
| H61 | C6 | H62 | 109.5° | 109.4° |
| H61 | C6 | H63 | 109.5° | 109.5° |
| H62 | C6 | H63 | 109.5° | 109.4° |
| H101 | C10 | H102 | 110.9° | 109.4° |
| H111 | C11 | H112 | 110.8° | 109.4° |
| H121 | C12 | H122 | 109.7° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | S | O1 | C9 | 123.4° | 116.8° |
| O2 | S | O1 | C10 | 128.5° | 131.5° |
| O2 | S | C9 | C10 | 118.2° | 116.1° |
| O2 | S | C9 | C2 | 8.1° | 26.0° |
| O2 | S | C9 | C1 | 170.3° | 154.2° |
| O2 | S | C10 | C11 | 66.1° | 68.4° |
| O2 | S | C10 | H101 | 173.9° | 51.6° |
| O2 | S | C10 | H102 | 53.2° | 171.6° |
| C6 | C7 | C8 | C5 | 6.0° | 92.5° |
| C7 | C6 | H61 | H62 | 120.0° | 120.0° |
| C7 | C6 | H61 | H63 | 120.0° | 120.1° |
| C7 | C6 | H62 | H63 | 120.0° | 120.0° |
| O1 | S | C9 | C10 | 111.3° | 116.0° |
| O1 | S | C9 | C2 | 138.6° | 153.9° |
| O1 | S | C9 | C1 | 39.8° | 26.3° |
| O1 | S | C10 | C11 | 161.4° | 68.4° |
| O1 | S | C10 | H101 | 41.4° | 171.6° |
| O1 | S | C10 | H102 | 79.4° | 51.7° |
| S | C9 | C2 | C3 | 178.2° | 180.0° |
| S | C9 | C2 | C1 | 178.4° | 179.8° |
| C9 | S | C10 | C11 | 48.4° | 180.0° |
| S | C9 | C1 | C | 178.0° | 179.7° |
| S | C9 | C1 | H1 | 2.0° | 0.2° |
| S | C9 | C2 | H2 | 1.8° | 0.2° |
| C9 | S | C10 | H101 | 71.6° | 60.0° |
| C9 | S | C10 | H102 | 167.7° | 60.0° |
| C10 | S | C9 | C2 | 110.1° | 90.1° |
| C10 | S | C9 | C1 | 71.4° | 89.7° |
| S | C10 | C11 | C12 | 83.0° | 179.9° |
| S | C10 | C11 | H101 | 120.0° | 120.0° |
| S | C10 | C11 | H102 | 119.2° | 120.1° |
| S | C10 | H101 | H102 | 119.3° | 120.0° |
| S | C10 | C11 | H111 | 157.0° | 60.0° |
| S | C10 | C11 | H112 | 36.2° | 60.0° |
| C3 | C2 | C9 | H2 | 180.0° | 179.8° |
| C2 | C3 | C4 | H3 | 180.0° | 179.7° |
| C3 | C2 | C9 | C1 | 0.3° | 0.2° |
| C2 | C3 | C4 | O | 175.0° | 180.0° |
| C2 | C3 | C4 | C | 0.5° | 0.0° |
| C9 | C2 | C3 | C4 | 0.2° | 0.2° |
| C2 | C9 | C1 | C | 0.4° | 0.1° |
| C2 | C9 | C1 | H1 | 179.6° | 180.0° |
| C9 | C2 | C3 | H3 | 179.8° | 179.9° |
| C3 | C4 | O | C | 175.4° | 180.0° |
| C3 | C4 | C | C1 | 0.3° | 0.3° |
| C3 | C4 | O | C5 | 149.4° | 180.0° |
| C3 | C4 | C | H' | 179.7° | 180.0° |
| C4 | C3 | C2 | H2 | 179.8° | 180.0° |
| C9 | C1 | C | C4 | 0.1° | 0.3° |
| C9 | C1 | C | H1 | 180.0° | 179.9° |
| C9 | C1 | C | H' | 179.8° | 180.0° |
| C1 | C9 | C2 | H2 | 179.8° | 180.0° |
| C7 | C8 | C5 | O | 155.3° | 86.4° |
| C7 | C8 | C5 | H51 | 84.7° | 153.7° |
| C7 | C8 | C5 | H52 | 38.7° | 33.7° |
| C8 | C7 | C6 | H61 | 9.0° | 1.2° |
| C8 | C7 | C6 | H62 | 129.0° | 118.8° |
| C8 | C7 | C6 | H63 | 111.0° | 121.3° |
| S1 | C12 | C11 | H121 | 120.0° | 120.0° |
| S1 | C12 | C11 | H122 | 119.9° | 120.0° |
| S1 | C12 | C11 | C10 | 162.9° | 180.0° |
| S1 | C12 | C11 | H111 | 77.1° | 59.9° |
| S1 | C12 | C11 | H112 | 43.7° | 60.0° |
| S1 | C12 | H121 | H122 | 119.8° | 120.0° |
| C12 | C11 | C10 | H111 | 120.0° | 120.1° |
| C12 | C11 | C10 | H112 | 119.3° | 120.0° |
| C12 | C11 | C10 | H101 | 157.0° | 60.0° |
| C12 | C11 | C10 | H102 | 36.2° | 60.0° |
| C12 | C11 | H111 | H112 | 119.3° | 120.0° |
| C11 | C12 | H121 | H122 | 119.9° | 120.0° |
| C11 | C12 | S1 | H1A | 135.8° | 180.0° |
| C11 | C10 | H101 | H102 | 119.3° | 120.0° |
| C10 | C11 | H111 | H112 | 119.3° | 120.0° |
| C10 | C11 | C12 | H121 | 42.9° | 60.0° |
| C10 | C11 | C12 | H122 | 77.3° | 60.0° |
| C8 | C5 | O | C4 | 81.3° | 180.0° |
| C8 | C5 | O | H51 | 120.0° | 119.9° |
| C8 | C5 | O | H52 | 116.6° | 120.1° |
| C8 | C5 | H51 | H52 | 117.0° | 120.1° |
| O | C4 | C | C1 | 175.0° | 179.7° |
| O | C4 | C | H' | 5.0° | 0.0° |
| O | C4 | C3 | H3 | 5.0° | 0.3° |
| C4 | O | C5 | H51 | 158.7° | 60.1° |
| C4 | O | C5 | H52 | 35.3° | 60.0° |
| C4 | C | C1 | H' | 180.0° | 179.7° |
| C | C4 | O | C5 | 26.0° | 0.1° |
| C4 | C | C1 | H1 | 179.9° | 179.7° |
| C | C4 | C3 | H3 | 179.6° | 179.7° |
| O | C5 | H51 | H52 | 117.0° | 120.0° |
| H' | C | C1 | H1 | 0.1° | 0.0° |
| H2 | C2 | C3 | H3 | 0.2° | 0.3° |
| H61 | C6 | H62 | H63 | 120.0° | 120.0° |
| H101 | C10 | C11 | H111 | 36.9° | 180.0° |
| H101 | C10 | C11 | H112 | 83.8° | 60.0° |
| H102 | C10 | C11 | H111 | 83.8° | 60.1° |
| H102 | C10 | C11 | H112 | 155.5° | 180.0° |
| H111 | C11 | C12 | H121 | 162.9° | 180.0° |
| H111 | C11 | C12 | H122 | 42.7° | 60.0° |
| H112 | C11 | C12 | H121 | 76.3° | 60.0° |
| H112 | C11 | C12 | H122 | 163.5° | 180.0° |
| H121 | C12 | S1 | H1A | 15.7° | 60.0° |
| H122 | C12 | S1 | H1A | 104.4° | 60.0° |
