THJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | O1 | doub | 1.45Å | 1.44Å | |
| S1 | O2 | doub | 1.45Å | 1.44Å | |
| S1 | O3 | sing | 1.45Å | 1.44Å | |
| S1 | S2 | sing | 2.05Å | 2.01Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | S1 | O2 | 109.9° | 112.1° |
| O1 | S1 | O3 | 110.3° | 112.1° |
| O1 | S1 | S2 | 106.4° | 106.7° |
| O2 | S1 | O3 | 110.1° | 112.0° |
| O2 | S1 | S2 | 109.9° | 106.7° |
| O3 | S1 | S2 | 110.2° | 106.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | S1 | O2 | O3 | 121.7° | 127.0° |
| O1 | S1 | O2 | S2 | 116.7° | 116.5° |
| O1 | S1 | O3 | S2 | 117.2° | 116.5° |
| O2 | S1 | O3 | S2 | 121.4° | 116.5° |
