TH0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.08Å | |
| C2 | O1 | sing | 1.36Å | 1.36Å | |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| S1 | C3 | sing | 1.79Å | 1.76Å | |
| S1 | HS1 | sing | 1.34Å | 1.30Å | |
| C3 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.09Å | 1.08Å | |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.09Å | 1.08Å | |
| C6 | O3 | sing | 1.36Å | 1.36Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.7° | 120.0° |
| C2 | C1 | H1 | 120.1° | 120.1° |
| C1 | C2 | O1 | 128.2° | 118.4° |
| C1 | C2 | C3 | 120.2° | 120.0° |
| C6 | C1 | H1 | 120.1° | 120.0° |
| C1 | C6 | C5 | 120.1° | 120.0° |
| C1 | C6 | O3 | 119.5° | 119.9° |
| O1 | C2 | C3 | 111.6° | 121.5° |
| C2 | O1 | HO1 | 109.5° | 110.2° |
| C2 | C3 | S1 | 112.3° | 121.4° |
| C2 | C3 | C4 | 119.7° | 120.0° |
| C3 | S1 | HS1 | 109.5° | 97.1° |
| S1 | C3 | C4 | 128.0° | 118.7° |
| C3 | C4 | C5 | 120.0° | 120.0° |
| C3 | C4 | H4 | 120.0° | 121.2° |
| C5 | C4 | H4 | 120.1° | 118.8° |
| C4 | C5 | C6 | 120.2° | 120.0° |
| C4 | C5 | H5 | 119.9° | 119.7° |
| C6 | C5 | H5 | 119.9° | 120.3° |
| C5 | C6 | O3 | 120.3° | 120.0° |
| C6 | O3 | HO3 | 109.5° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 180.0° |
| C1 | C2 | O1 | C3 | 179.7° | 180.0° |
| C1 | C2 | O1 | HO1 | 150.1° | 177.5° |
| C1 | C2 | C3 | S1 | 179.3° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C2 | C1 | C6 | C5 | 0.7° | 0.0° |
| C2 | C1 | C6 | O3 | 177.8° | 180.0° |
| C6 | C1 | C2 | O1 | 179.7° | 180.0° |
| C6 | C1 | C2 | C3 | 0.6° | 0.0° |
| C1 | C6 | C5 | C4 | 0.0° | 0.0° |
| C1 | C6 | C5 | O3 | 177.1° | 180.0° |
| C1 | C6 | C5 | H5 | 180.0° | 179.9° |
| C1 | C6 | O3 | HO3 | 34.0° | 19.0° |
| H1 | C1 | C2 | O1 | 0.3° | 0.0° |
| H1 | C1 | C2 | C3 | 179.4° | 180.0° |
| H1 | C1 | C6 | C5 | 179.4° | 180.0° |
| H1 | C1 | C6 | O3 | 2.2° | 0.1° |
| O1 | C2 | C3 | S1 | 0.4° | 0.0° |
| O1 | C2 | C3 | C4 | 179.7° | 180.0° |
| C3 | C2 | O1 | HO1 | 30.1° | 2.4° |
| C2 | C3 | S1 | C4 | 179.2° | 179.9° |
| C2 | C3 | S1 | HS1 | 143.8° | 176.6° |
| C2 | C3 | C4 | C5 | 0.7° | 0.0° |
| C2 | C3 | C4 | H4 | 179.3° | 180.0° |
| S1 | C3 | C4 | C5 | 179.8° | 180.0° |
| S1 | C3 | C4 | H4 | 0.2° | 0.1° |
| HS1 | S1 | C3 | C4 | 37.1° | 3.4° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.7° | 0.0° |
| C3 | C4 | C5 | H5 | 179.3° | 179.9° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | O3 | 177.2° | 180.0° |
| H4 | C4 | C5 | C6 | 179.4° | 180.0° |
| H4 | C4 | C5 | H5 | 0.6° | 0.0° |
| C5 | C6 | O3 | HO3 | 143.1° | 161.0° |
| H5 | C5 | C6 | O3 | 2.9° | 0.0° |
