LOM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | doub | 1.31Å | 1.39Å | Aromatic |
| C1 | S1 | sing | 1.74Å | 1.80Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| N1 | C2 | sing | 1.32Å | 1.43Å | Aromatic |
| C2 | C3 | doub | 1.36Å | 1.36Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | S1 | sing | 1.79Å | 1.75Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | S1 | 100.5° | 102.2° |
| N1 | C1 | H1 | 121.1° | 128.9° |
| C1 | N1 | C2 | 126.6° | 121.5° |
| S1 | C1 | H1 | 138.4° | 128.9° |
| C1 | S1 | C3 | 93.2° | 97.4° |
| N1 | C2 | C3 | 103.4° | 118.4° |
| N1 | C2 | H2 | 130.1° | 120.9° |
| C3 | C2 | H2 | 126.5° | 120.8° |
| C2 | C3 | S1 | 116.1° | 100.6° |
| C2 | C3 | H3 | 110.4° | 129.7° |
| S1 | C3 | H3 | 133.5° | 129.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | S1 | H1 | 180.0° | 180.0° |
| C1 | N1 | C2 | C3 | 0.1° | 0.0° |
| C1 | N1 | C2 | H2 | 179.8° | 180.0° |
| N1 | C1 | S1 | C3 | 2.3° | 0.0° |
| S1 | C1 | N1 | C2 | 1.9° | 0.0° |
| C1 | S1 | C3 | C2 | 2.8° | 0.0° |
| C1 | S1 | C3 | H3 | 177.1° | 180.0° |
| H1 | C1 | N1 | C2 | 178.0° | 180.0° |
| H1 | C1 | S1 | C3 | 177.6° | 180.0° |
| N1 | C2 | C3 | H2 | 179.9° | 180.0° |
| N1 | C2 | C3 | S1 | 2.0° | 0.0° |
| N1 | C2 | C3 | H3 | 177.9° | 180.0° |
| C2 | C3 | S1 | H3 | 179.9° | 180.0° |
| H2 | C2 | C3 | S1 | 178.1° | 180.0° |
| H2 | C2 | C3 | H3 | 2.0° | 0.0° |
