ITU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C1 | H11 | sing | 1.09Å | 1.12Å | |
| C1 | H12 | sing | 1.09Å | 1.11Å | |
| C1 | H13 | sing | 1.09Å | 1.12Å | |
| C2 | S | sing | 1.81Å | 1.81Å | |
| C2 | H21 | sing | 1.09Å | 1.11Å | |
| C2 | H22 | sing | 1.09Å | 1.12Å | |
| S | C3 | sing | 1.76Å | 1.81Å | |
| C3 | N1 | sing | 1.37Å | 1.33Å | |
| C3 | N2 | doub | 1.30Å | 1.33Å | |
| N1 | HN11 | sing | 0.97Å | 1.02Å | |
| N1 | HN12 | sing | 0.97Å | 1.02Å | |
| N2 | HN2 | sing | 0.97Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | H11 | 109.4° | 109.5° |
| C2 | C1 | H12 | 112.2° | 109.5° |
| C2 | C1 | H13 | 112.2° | 109.5° |
| C1 | C2 | S | 109.4° | 109.5° |
| C1 | C2 | H21 | 112.2° | 109.5° |
| C1 | C2 | H22 | 112.2° | 109.5° |
| H11 | C1 | H12 | 112.2° | 109.4° |
| H11 | C1 | H13 | 112.2° | 109.5° |
| H12 | C1 | H13 | 98.2° | 109.4° |
| S | C2 | H21 | 112.3° | 109.4° |
| S | C2 | H22 | 112.2° | 109.4° |
| C2 | S | C3 | 106.7° | 100.0° |
| H21 | C2 | H22 | 98.2° | 109.5° |
| S | C3 | N1 | 119.9° | 120.0° |
| S | C3 | N2 | 118.2° | 120.0° |
| N1 | C3 | N2 | 121.9° | 120.0° |
| C3 | N1 | HN11 | 120.0° | 120.0° |
| C3 | N1 | HN12 | 108.5° | 120.0° |
| C3 | N2 | HN2 | 111.7° | 120.0° |
| HN11 | N1 | HN12 | 108.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | H11 | H12 | 125.3° | 120.0° |
| C2 | C1 | H11 | H13 | 125.2° | 120.0° |
| C2 | C1 | H12 | H13 | 118.2° | 120.0° |
| C1 | C2 | S | H21 | 125.3° | 120.0° |
| C1 | C2 | S | H22 | 125.2° | 120.0° |
| C1 | C2 | H21 | H22 | 118.1° | 120.0° |
| C1 | C2 | S | C3 | 81.6° | 180.0° |
| H11 | C1 | H12 | H13 | 118.1° | 120.0° |
| H11 | C1 | C2 | S | 180.0° | 60.0° |
| H11 | C1 | C2 | H21 | 54.7° | 180.0° |
| H11 | C1 | C2 | H22 | 54.7° | 59.9° |
| H12 | C1 | C2 | S | 54.8° | 180.0° |
| H12 | C1 | C2 | H21 | 70.6° | 60.0° |
| H12 | C1 | C2 | H22 | 180.0° | 60.0° |
| H13 | C1 | C2 | S | 54.8° | 60.0° |
| H13 | C1 | C2 | H21 | 179.9° | 59.9° |
| H13 | C1 | C2 | H22 | 70.5° | 180.0° |
| S | C2 | H21 | H22 | 118.1° | 120.0° |
| C2 | S | C3 | N1 | 2.9° | 180.0° |
| C2 | S | C3 | N2 | 176.9° | 0.0° |
| H21 | C2 | S | C3 | 153.1° | 60.0° |
| H22 | C2 | S | C3 | 43.6° | 60.0° |
| S | C3 | N1 | N2 | 179.8° | 180.0° |
| S | C3 | N1 | HN11 | 180.0° | 180.0° |
| S | C3 | N1 | HN12 | 54.7° | 0.0° |
| S | C3 | N2 | HN2 | 34.2° | 180.0° |
| C3 | N1 | HN11 | HN12 | 125.3° | 180.0° |
| N1 | C3 | N2 | HN2 | 146.0° | 0.0° |
| N2 | C3 | N1 | HN11 | 0.3° | 0.0° |
| N2 | C3 | N1 | HN12 | 125.1° | 180.0° |
