S24
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.37Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | C4 | sing | 1.39Å | 1.35Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | O3 | sing | 1.36Å | 1.34Å | |
| C6 | C5 | doub | 1.38Å | 1.36Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| O4 | C6 | sing | 1.36Å | 1.34Å | |
| C1 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| S1 | C7 | sing | 1.76Å | 1.71Å | |
| C7 | O1 | doub | 1.22Å | 1.13Å | |
| C7 | O2 | sing | 1.35Å | 1.20Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| S1 | C1 | sing | 1.76Å | 1.66Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 115.0° | 120.1° |
| C1 | C2 | H2 | 122.5° | 120.0° |
| C2 | C1 | C6 | 122.6° | 119.9° |
| C2 | C1 | S1 | 115.1° | 120.1° |
| C3 | C2 | H2 | 122.5° | 119.9° |
| C2 | C3 | C4 | 122.7° | 120.1° |
| C2 | C3 | H3 | 118.6° | 120.0° |
| C5 | C4 | C3 | 120.8° | 120.1° |
| C5 | C4 | O3 | 119.4° | 120.0° |
| C4 | C5 | C6 | 118.7° | 120.0° |
| C4 | C5 | H5 | 120.7° | 120.0° |
| C3 | C4 | O3 | 119.6° | 119.9° |
| C4 | C3 | H3 | 118.7° | 119.9° |
| C4 | O3 | HO3 | 109.5° | 113.9° |
| C6 | C5 | H5 | 120.7° | 120.1° |
| C5 | C6 | O4 | 117.7° | 120.0° |
| C5 | C6 | C1 | 120.1° | 119.9° |
| O4 | C6 | C1 | 122.1° | 120.0° |
| C6 | O4 | HO4 | 109.5° | 114.0° |
| C6 | C1 | S1 | 122.3° | 120.0° |
| S1 | C7 | O1 | 116.8° | 120.0° |
| S1 | C7 | O2 | 128.2° | 120.0° |
| C7 | S1 | C1 | 106.3° | 100.0° |
| O1 | C7 | O2 | 114.6° | 120.0° |
| C7 | O2 | HO2 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H2 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 1.8° | 0.3° |
| C2 | C1 | C6 | C5 | 3.2° | 0.5° |
| C2 | C1 | C6 | O4 | 178.6° | 179.7° |
| C2 | C1 | C6 | S1 | 178.5° | 180.0° |
| C2 | C1 | S1 | C7 | 106.9° | 104.0° |
| C1 | C2 | C3 | H3 | 178.2° | 179.8° |
| C2 | C3 | C4 | C5 | 2.7° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | O3 | 176.9° | 180.0° |
| C3 | C2 | C1 | C6 | 1.1° | 0.0° |
| C3 | C2 | C1 | S1 | 179.8° | 180.0° |
| H2 | C2 | C3 | C4 | 178.2° | 180.0° |
| H2 | C2 | C1 | C6 | 178.9° | 179.7° |
| H2 | C2 | C1 | S1 | 0.2° | 0.3° |
| H2 | C2 | C3 | H3 | 1.8° | 0.1° |
| C5 | C4 | C3 | O3 | 174.1° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.5° |
| C4 | C5 | C6 | O4 | 177.8° | 180.0° |
| C4 | C5 | C6 | C1 | 2.2° | 0.8° |
| C5 | C4 | O3 | HO3 | 81.1° | 90.0° |
| C5 | C4 | C3 | H3 | 177.3° | 180.0° |
| C3 | C4 | C5 | C6 | 0.6° | 0.5° |
| C3 | C4 | C5 | H5 | 179.4° | 180.0° |
| C3 | C4 | O3 | HO3 | 93.1° | 90.0° |
| O3 | C4 | C5 | C6 | 174.7° | 179.5° |
| O3 | C4 | C5 | H5 | 5.3° | 0.1° |
| O3 | C4 | C3 | H3 | 3.1° | 0.0° |
| C5 | C6 | O4 | C1 | 175.5° | 179.2° |
| C5 | C6 | O4 | HO4 | 93.1° | 89.9° |
| C5 | C6 | C1 | S1 | 178.3° | 179.5° |
| H5 | C5 | C6 | O4 | 2.2° | 0.6° |
| H5 | C5 | C6 | C1 | 177.8° | 179.8° |
| O4 | C6 | C1 | S1 | 2.9° | 0.3° |
| C6 | C1 | S1 | C7 | 71.7° | 75.9° |
| C1 | C6 | O4 | HO4 | 82.4° | 89.3° |
| S1 | C7 | O1 | O2 | 173.5° | 180.0° |
| S1 | C7 | O2 | HO2 | 172.7° | 180.0° |
| O1 | C7 | O2 | HO2 | 0.0° | 0.0° |
| O1 | C7 | S1 | C1 | 88.0° | 5.2° |
| O2 | C7 | S1 | C1 | 99.5° | 174.8° |
