TSZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N1 | sing | 1.35Å | 1.38Å | |
| C | N2 | sing | 1.35Å | 1.46Å | |
| C | S | doub | 1.71Å | 1.52Å | |
| N1 | HN11 | sing | 0.97Å | 1.00Å | |
| N1 | HN12 | sing | 0.97Å | 1.00Å | |
| N2 | N3 | sing | 1.37Å | 1.44Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| N3 | HN31 | sing | 1.01Å | 1.00Å | |
| N3 | HN32 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C | N2 | 115.8° | 120.0° |
| N1 | C | S | 125.1° | 120.0° |
| C | N1 | HN11 | 107.6° | 120.0° |
| C | N1 | HN12 | 126.2° | 120.0° |
| N2 | C | S | 119.1° | 120.0° |
| C | N2 | N3 | 119.9° | 120.0° |
| C | N2 | HN2 | 120.0° | 119.9° |
| HN11 | N1 | HN12 | 126.2° | 120.0° |
| N3 | N2 | HN2 | 120.0° | 120.0° |
| N2 | N3 | HN31 | 109.5° | 111.0° |
| N2 | N3 | HN32 | 109.5° | 111.0° |
| HN31 | N3 | HN32 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C | N2 | S | 179.5° | 179.8° |
| C | N1 | HN11 | HN12 | 180.0° | 179.9° |
| N1 | C | N2 | N3 | 115.8° | 0.0° |
| N1 | C | N2 | HN2 | 64.2° | 179.9° |
| N2 | C | N1 | HN11 | 0.0° | 0.1° |
| N2 | C | N1 | HN12 | 180.0° | 180.0° |
| C | N2 | N3 | HN2 | 180.0° | 179.9° |
| C | N2 | N3 | HN31 | 134.0° | 180.0° |
| C | N2 | N3 | HN32 | 106.0° | 56.0° |
| S | C | N1 | HN11 | 179.5° | 179.7° |
| S | C | N1 | HN12 | 0.6° | 0.2° |
| S | C | N2 | N3 | 63.7° | 179.8° |
| S | C | N2 | HN2 | 116.3° | 0.3° |
| N2 | N3 | HN31 | HN32 | 120.0° | 124.1° |
| HN2 | N2 | N3 | HN31 | 46.0° | 0.1° |
| HN2 | N2 | N3 | HN32 | 74.0° | 124.0° |
