HTS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | O1 | sing | 1.36Å | 1.35Å | |
| C2 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | S1 | sing | 1.76Å | 1.75Å | |
| C3 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| S1 | HS1 | sing | 1.35Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C6 | C5 | 117.4° | 120.0° |
| C1 | C6 | H6 | 121.3° | 119.9° |
| C6 | C1 | C2 | 121.5° | 119.8° |
| C6 | C1 | O1 | 117.9° | 120.1° |
| C5 | C6 | H6 | 121.3° | 120.0° |
| C6 | C5 | C4 | 121.2° | 120.1° |
| C6 | C5 | H5 | 119.4° | 119.9° |
| C2 | C1 | O1 | 120.6° | 120.1° |
| C1 | C2 | C3 | 120.9° | 119.8° |
| C1 | C2 | S1 | 120.1° | 120.1° |
| C1 | O1 | HO1 | 109.5° | 114.0° |
| C3 | C2 | S1 | 118.9° | 120.1° |
| C2 | C3 | C4 | 117.1° | 119.9° |
| C2 | C3 | H3 | 121.4° | 120.1° |
| C2 | S1 | HS1 | 102.0° | 103.0° |
| C4 | C3 | H3 | 121.5° | 120.0° |
| C3 | C4 | C5 | 121.8° | 120.2° |
| C3 | C4 | H4 | 119.1° | 119.9° |
| C5 | C4 | H4 | 119.1° | 119.9° |
| C4 | C5 | H5 | 119.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C6 | C5 | H6 | 180.0° | 179.7° |
| C6 | C1 | C2 | O1 | 177.0° | 180.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.0° |
| C6 | C1 | C2 | S1 | 177.6° | 180.0° |
| C1 | C6 | C5 | C4 | 0.4° | 0.0° |
| C1 | C6 | C5 | H5 | 179.7° | 180.0° |
| C6 | C1 | O1 | HO1 | 180.0° | 90.0° |
| C5 | C6 | C1 | C2 | 0.2° | 0.0° |
| C5 | C6 | C1 | O1 | 176.9° | 180.0° |
| C6 | C5 | C4 | C3 | 1.2° | 0.1° |
| C6 | C5 | C4 | H5 | 180.0° | 180.0° |
| C6 | C5 | C4 | H4 | 178.8° | 179.9° |
| H6 | C6 | C1 | C2 | 179.8° | 179.7° |
| H6 | C6 | C1 | O1 | 3.1° | 0.3° |
| H6 | C6 | C5 | C4 | 179.7° | 179.7° |
| H6 | C6 | C5 | H5 | 0.3° | 0.3° |
| C1 | C2 | C3 | S1 | 177.5° | 180.0° |
| C1 | C2 | C3 | C4 | 0.9° | 0.1° |
| C1 | C2 | C3 | H3 | 179.1° | 179.9° |
| C2 | C1 | O1 | HO1 | 2.9° | 90.0° |
| C1 | C2 | S1 | HS1 | 180.0° | 90.0° |
| O1 | C1 | C2 | C3 | 177.2° | 180.0° |
| O1 | C1 | C2 | S1 | 5.4° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 1.4° | 0.1° |
| C2 | C3 | C4 | H4 | 178.6° | 180.0° |
| C3 | C2 | S1 | HS1 | 2.5° | 90.0° |
| S1 | C2 | C3 | C4 | 178.4° | 180.0° |
| S1 | C2 | C3 | H3 | 1.6° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | H5 | 178.8° | 180.0° |
| H3 | C3 | C4 | C5 | 178.6° | 179.9° |
| H3 | C3 | C4 | H4 | 1.4° | 0.0° |
| H4 | C4 | C5 | H5 | 1.1° | 0.1° |
