4H2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C4 | doub | 1.35Å | 1.40Å | |
| C5 | N1 | sing | 1.36Å | 1.37Å | |
| C4 | C3 | sing | 1.40Å | 1.35Å | |
| N1 | C1 | sing | 1.35Å | 1.40Å | |
| C3 | C6 | sing | 1.51Å | 1.52Å | |
| C3 | C2 | doub | 1.36Å | 1.43Å | |
| C1 | C2 | sing | 1.40Å | 1.35Å | |
| C1 | S1 | doub | 1.71Å | 1.78Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C5 | N1 | 120.0° | 120.7° |
| C5 | C4 | C3 | 120.1° | 119.9° |
| C4 | C5 | H6 | 120.0° | 119.7° |
| C5 | C4 | H7 | 120.0° | 120.0° |
| C5 | N1 | C1 | 120.0° | 120.7° |
| N1 | C5 | H6 | 120.0° | 119.7° |
| C5 | N1 | H5 | 120.0° | 119.6° |
| C4 | C3 | C6 | 120.1° | 120.4° |
| C4 | C3 | C2 | 119.9° | 119.3° |
| C3 | C4 | H7 | 120.0° | 120.0° |
| N1 | C1 | C2 | 120.0° | 120.0° |
| N1 | C1 | S1 | 120.0° | 120.0° |
| C1 | N1 | H5 | 120.1° | 119.7° |
| C6 | C3 | C2 | 120.0° | 120.4° |
| C3 | C6 | H1 | 109.5° | 109.5° |
| C3 | C6 | H2 | 109.5° | 109.5° |
| C3 | C6 | H3 | 109.5° | 109.5° |
| C3 | C2 | C1 | 120.0° | 119.3° |
| C3 | C2 | H4 | 120.0° | 120.3° |
| C2 | C1 | S1 | 120.0° | 120.0° |
| C1 | C2 | H4 | 120.0° | 120.3° |
| H1 | C6 | H2 | 109.5° | 109.5° |
| H1 | C6 | H3 | 109.5° | 109.5° |
| H2 | C6 | H3 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C5 | N1 | H6 | 180.0° | 179.4° |
| C5 | C4 | C3 | H7 | 180.0° | 179.5° |
| C4 | C5 | N1 | C1 | 2.8° | 0.3° |
| C5 | C4 | C3 | C6 | 179.6° | 179.7° |
| C5 | C4 | C3 | C2 | 1.4° | 0.5° |
| C4 | C5 | N1 | H5 | 177.1° | 179.7° |
| N1 | C5 | C4 | C3 | 0.9° | 0.6° |
| C5 | N1 | C1 | H5 | 180.0° | 180.0° |
| C5 | N1 | C1 | C2 | 2.3° | 0.0° |
| C5 | N1 | C1 | S1 | 178.2° | 180.0° |
| N1 | C5 | C4 | H7 | 179.0° | 179.9° |
| C4 | C3 | C6 | C2 | 179.0° | 179.8° |
| C4 | C3 | C2 | C1 | 2.0° | 0.2° |
| C4 | C3 | C6 | H1 | 180.0° | 90.3° |
| C4 | C3 | C6 | H2 | 60.0° | 29.8° |
| C4 | C3 | C6 | H3 | 60.0° | 149.7° |
| C4 | C3 | C2 | H4 | 178.1° | 179.8° |
| C3 | C4 | C5 | H6 | 179.0° | 180.0° |
| N1 | C1 | C2 | C3 | 0.1° | 0.0° |
| N1 | C1 | C2 | S1 | 179.5° | 179.9° |
| N1 | C1 | C2 | H4 | 180.0° | 180.0° |
| C1 | N1 | C5 | H6 | 177.1° | 179.8° |
| C6 | C3 | C2 | C1 | 179.0° | 180.0° |
| C3 | C6 | H1 | H2 | 120.0° | 120.0° |
| C3 | C6 | H1 | H3 | 120.0° | 120.0° |
| C3 | C6 | H2 | H3 | 120.0° | 119.9° |
| C6 | C3 | C2 | H4 | 0.9° | 0.0° |
| C6 | C3 | C4 | H7 | 0.4° | 0.2° |
| C3 | C2 | C1 | H4 | 180.0° | 180.0° |
| C3 | C2 | C1 | S1 | 179.4° | 179.9° |
| C2 | C3 | C6 | H1 | 1.0° | 89.9° |
| C2 | C3 | C6 | H2 | 121.0° | 150.0° |
| C2 | C3 | C6 | H3 | 119.0° | 30.1° |
| C2 | C3 | C4 | H7 | 178.6° | 180.0° |
| C2 | C1 | N1 | H5 | 177.7° | 180.0° |
| S1 | C1 | C2 | H4 | 0.6° | 0.1° |
| S1 | C1 | N1 | H5 | 1.8° | 0.1° |
| H1 | C6 | H2 | H3 | 120.0° | 120.0° |
| H6 | C5 | C4 | H7 | 1.0° | 0.5° |
| H6 | C5 | N1 | H5 | 2.9° | 0.3° |
