TH7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | C6 | doub | 1.39Å | 1.37Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| O1 | C2 | sing | 1.36Å | 1.27Å | |
| S1 | C3 | sing | 1.76Å | 1.72Å | |
| S1 | O4 | sing | 1.52Å | 1.47Å | |
| C2 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.41Å | Aromatic |
| O3 | C6 | sing | 1.36Å | 1.37Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | sing | 1.39Å | 1.37Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| O1 | H51 | sing | 0.97Å | 0.95Å | |
| O4 | H6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 118.3° | 119.9° |
| C2 | C1 | H1 | 120.9° | 120.0° |
| C1 | C2 | O1 | 117.7° | 120.0° |
| C1 | C2 | C3 | 121.8° | 119.9° |
| C6 | C1 | H1 | 120.9° | 120.0° |
| C1 | C6 | O3 | 119.2° | 119.9° |
| C1 | C6 | C5 | 121.1° | 120.1° |
| O1 | C2 | C3 | 120.5° | 120.1° |
| C2 | O1 | H51 | 109.5° | 114.0° |
| C3 | S1 | O4 | 97.4° | 103.0° |
| S1 | C3 | C2 | 120.4° | 120.0° |
| S1 | C3 | C4 | 120.3° | 120.0° |
| S1 | O4 | H6 | 109.5° | 114.0° |
| C2 | C3 | C4 | 119.3° | 119.9° |
| C3 | C4 | C5 | 118.0° | 120.0° |
| C3 | C4 | H4 | 121.0° | 120.0° |
| C6 | O3 | HO3 | 109.5° | 114.0° |
| O3 | C6 | C5 | 119.6° | 119.9° |
| C5 | C4 | H4 | 121.0° | 119.9° |
| C4 | C5 | C6 | 121.5° | 120.1° |
| C4 | C5 | H5 | 119.2° | 119.9° |
| C6 | C5 | H5 | 119.3° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C1 | C2 | O1 | C3 | 179.6° | 180.0° |
| C1 | C2 | C3 | S1 | 178.2° | 180.0° |
| C1 | C2 | C3 | C4 | 0.4° | 0.0° |
| C2 | C1 | C6 | O3 | 178.9° | 180.0° |
| C2 | C1 | C6 | C5 | 0.4° | 0.1° |
| C1 | C2 | O1 | H51 | 180.0° | 90.0° |
| C6 | C1 | C2 | O1 | 179.4° | 180.0° |
| C6 | C1 | C2 | C3 | 1.0° | 0.0° |
| C1 | C6 | O3 | C5 | 179.3° | 180.0° |
| C1 | C6 | O3 | HO3 | 180.0° | 90.0° |
| C1 | C6 | C5 | C4 | 0.7° | 0.1° |
| C1 | C6 | C5 | H5 | 179.3° | 180.0° |
| H1 | C1 | C2 | O1 | 0.6° | 0.3° |
| H1 | C1 | C2 | C3 | 179.0° | 179.7° |
| H1 | C1 | C6 | O3 | 1.1° | 0.3° |
| H1 | C1 | C6 | C5 | 179.6° | 179.7° |
| O1 | C2 | C3 | S1 | 1.5° | 0.0° |
| O1 | C2 | C3 | C4 | 180.0° | 180.0° |
| S1 | C3 | C2 | C4 | 178.6° | 180.0° |
| S1 | C3 | C4 | C5 | 179.2° | 179.9° |
| S1 | C3 | C4 | H4 | 0.8° | 0.0° |
| C3 | S1 | O4 | H6 | 180.0° | 180.0° |
| O4 | S1 | C3 | C2 | 13.7° | 90.0° |
| O4 | S1 | C3 | C4 | 167.8° | 90.0° |
| C2 | C3 | C4 | C5 | 0.7° | 0.1° |
| C2 | C3 | C4 | H4 | 179.3° | 180.0° |
| C3 | C2 | O1 | H51 | 0.3° | 90.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 1.2° | 0.1° |
| C3 | C4 | C5 | H5 | 178.8° | 179.9° |
| O3 | C6 | C5 | C4 | 180.0° | 179.9° |
| O3 | C6 | C5 | H5 | 0.0° | 0.0° |
| HO3 | O3 | C6 | C5 | 0.7° | 90.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| H4 | C4 | C5 | C6 | 178.8° | 180.0° |
| H4 | C4 | C5 | H5 | 1.2° | 0.0° |
