SMV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S | C | doub | 1.71Å | 1.63Å | |
| C | N | sing | 1.35Å | 1.35Å | |
| C | C1 | sing | 1.46Å | 1.45Å | |
| C1 | S1 | sing | 1.76Å | 1.71Å | Aromatic |
| C1 | C2 | doub | 1.37Å | 1.38Å | Aromatic |
| S1 | C4 | sing | 1.71Å | 1.67Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.42Å | Aromatic |
| C4 | C3 | doub | 1.34Å | 1.38Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| N | H2 | sing | 0.97Å | 1.00Å | |
| N | H3 | sing | 0.97Å | 1.00Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S | C | N | 121.0° | 120.0° |
| S | C | C1 | 121.2° | 120.0° |
| N | C | C1 | 117.9° | 120.0° |
| C | N | H2 | 120.0° | 120.0° |
| C | N | H3 | 120.0° | 120.0° |
| C | C1 | S1 | 120.5° | 125.4° |
| C | C1 | C2 | 126.8° | 125.5° |
| S1 | C1 | C2 | 112.6° | 109.1° |
| C1 | S1 | C4 | 91.6° | 91.6° |
| C1 | C2 | C3 | 110.9° | 113.3° |
| C1 | C2 | H4 | 124.6° | 123.4° |
| S1 | C4 | C3 | 113.1° | 111.0° |
| S1 | C4 | H1 | 123.4° | 124.5° |
| C2 | C3 | C4 | 111.7° | 115.1° |
| C3 | C2 | H4 | 124.5° | 123.4° |
| C2 | C3 | H5 | 124.1° | 122.4° |
| C3 | C4 | H1 | 123.5° | 124.5° |
| C4 | C3 | H5 | 124.2° | 122.5° |
| H2 | N | H3 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S | C | N | C1 | 179.8° | 179.9° |
| S | C | C1 | S1 | 6.9° | 145.0° |
| S | C | C1 | C2 | 173.1° | 35.2° |
| S | C | N | H2 | 0.0° | 180.0° |
| S | C | N | H3 | 180.0° | 0.1° |
| N | C | C1 | S1 | 173.0° | 35.0° |
| N | C | C1 | C2 | 7.1° | 144.7° |
| C | N | H2 | H3 | 180.0° | 180.0° |
| C | C1 | S1 | C2 | 180.0° | 179.8° |
| C | C1 | S1 | C4 | 180.0° | 180.0° |
| C | C1 | C2 | C3 | 180.0° | 179.8° |
| C1 | C | N | H2 | 179.8° | 0.1° |
| C1 | C | N | H3 | 0.2° | 180.0° |
| C | C1 | C2 | H4 | 0.0° | 0.0° |
| S1 | C1 | C2 | C3 | 0.1° | 0.4° |
| C1 | S1 | C4 | C3 | 0.0° | 0.0° |
| C1 | S1 | C4 | H1 | 180.0° | 179.8° |
| S1 | C1 | C2 | H4 | 180.0° | 179.8° |
| C2 | C1 | S1 | C4 | 0.0° | 0.2° |
| C1 | C2 | C3 | H4 | 180.0° | 179.8° |
| C1 | C2 | C3 | C4 | 0.0° | 0.5° |
| C1 | C2 | C3 | H5 | 180.0° | 179.6° |
| S1 | C4 | C3 | C2 | 0.0° | 0.3° |
| S1 | C4 | C3 | H1 | 180.0° | 179.7° |
| S1 | C4 | C3 | H5 | 180.0° | 179.8° |
| C2 | C3 | C4 | H5 | 180.0° | 179.9° |
| C2 | C3 | C4 | H1 | 180.0° | 180.0° |
| C4 | C3 | C2 | H4 | 180.0° | 179.8° |
| H1 | C4 | C3 | H5 | 0.0° | 0.1° |
| H4 | C2 | C3 | H5 | 0.0° | 0.1° |
