IH0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | S | sing | 1.76Å | 1.79Å | |
| C | S | sing | 1.81Å | 1.68Å | |
| S | O | doub | 1.42Å | 1.50Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C5 | H8 | sing | 1.08Å | 1.08Å | |
| C6 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | C3 | 119.9° | 120.0° |
| C4 | C5 | C6 | 120.5° | 120.0° |
| C5 | C4 | H7 | 120.0° | 120.0° |
| C4 | C5 | H8 | 119.8° | 120.0° |
| C4 | C3 | C2 | 120.3° | 120.0° |
| C4 | C3 | H6 | 119.9° | 120.0° |
| C3 | C4 | H7 | 120.0° | 120.0° |
| C5 | C6 | C1 | 119.1° | 120.0° |
| C6 | C5 | H8 | 119.8° | 120.0° |
| C5 | C6 | H9 | 120.4° | 120.0° |
| C3 | C2 | C1 | 119.3° | 120.0° |
| C3 | C2 | H5 | 120.3° | 119.9° |
| C2 | C3 | H6 | 119.9° | 120.0° |
| C6 | C1 | C2 | 120.9° | 120.0° |
| C6 | C1 | S | 119.2° | 120.0° |
| C1 | C6 | H9 | 120.5° | 120.0° |
| C2 | C1 | S | 119.9° | 120.0° |
| C1 | C2 | H5 | 120.4° | 120.1° |
| C1 | S | C | 93.4° | 103.0° |
| C1 | S | O | 105.3° | 103.0° |
| C | S | O | 105.2° | 109.4° |
| S | C | H1 | 109.5° | 109.4° |
| S | C | H2 | 109.4° | 109.5° |
| S | C | H3 | 109.5° | 109.5° |
| H1 | C | H2 | 109.5° | 109.5° |
| H1 | C | H3 | 109.4° | 109.5° |
| H2 | C | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | C3 | H7 | 180.0° | 179.7° |
| C4 | C5 | C6 | H8 | 180.0° | 179.7° |
| C5 | C4 | C3 | C2 | 0.3° | 0.0° |
| C4 | C5 | C6 | C1 | 0.2° | 0.6° |
| C5 | C4 | C3 | H6 | 179.7° | 180.0° |
| C4 | C5 | C6 | H9 | 179.8° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.3° |
| C4 | C3 | C2 | H6 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.0° | 0.0° |
| C4 | C3 | C2 | H5 | 180.0° | 180.0° |
| C3 | C4 | C5 | H8 | 179.9° | 180.0° |
| C5 | C6 | C1 | H9 | 180.0° | 179.4° |
| C5 | C6 | C1 | C2 | 0.4° | 0.6° |
| C5 | C6 | C1 | S | 179.1° | 179.7° |
| C6 | C5 | C4 | H7 | 179.9° | 180.0° |
| C3 | C2 | C1 | C6 | 0.3° | 0.3° |
| C3 | C2 | C1 | H5 | 180.0° | 179.9° |
| C3 | C2 | C1 | S | 179.2° | 180.0° |
| C2 | C3 | C4 | H7 | 179.8° | 179.7° |
| C6 | C1 | C2 | S | 179.5° | 179.7° |
| C6 | C1 | S | C | 103.8° | 90.3° |
| C6 | C1 | S | O | 149.4° | 155.9° |
| C6 | C1 | C2 | H5 | 179.7° | 179.7° |
| C1 | C6 | C5 | H8 | 179.8° | 179.7° |
| C2 | C1 | S | C | 76.6° | 90.0° |
| C2 | C1 | S | O | 30.1° | 23.8° |
| C1 | C2 | C3 | H6 | 180.0° | 180.0° |
| C2 | C1 | C6 | H9 | 179.6° | 180.0° |
| C1 | S | C | O | 106.8° | 109.1° |
| C1 | S | C | H1 | 106.8° | 60.0° |
| C1 | S | C | H2 | 13.2° | 180.0° |
| C1 | S | C | H3 | 133.1° | 60.0° |
| S | C1 | C2 | H5 | 0.8° | 0.1° |
| S | C1 | C6 | H9 | 0.9° | 0.3° |
| S | C | H1 | H2 | 120.0° | 120.0° |
| S | C | H1 | H3 | 120.0° | 120.0° |
| S | C | H2 | H3 | 120.0° | 120.0° |
| O | S | C | H1 | 0.0° | 169.1° |
| O | S | C | H2 | 120.0° | 71.0° |
| O | S | C | H3 | 120.0° | 49.1° |
| H1 | C | H2 | H3 | 120.0° | 120.1° |
| H5 | C2 | C3 | H6 | 0.0° | 0.0° |
| H6 | C3 | C4 | H7 | 0.2° | 0.3° |
| H7 | C4 | C5 | H8 | 0.1° | 0.3° |
| H8 | C5 | C6 | H9 | 0.2° | 0.4° |
