4J8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.51Å | |
| C1 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | S | sing | 1.76Å | 1.78Å | |
| N | S | sing | 1.66Å | 1.59Å | |
| O1 | S | doub | 1.42Å | 1.43Å | |
| S | O | doub | 1.42Å | 1.44Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| N | H3 | sing | 0.97Å | 1.00Å | |
| N | H4 | sing | 0.97Å | 1.00Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C6 | 120.9° | 120.0° |
| C | C1 | C2 | 121.2° | 120.0° |
| C1 | C | H7 | 109.5° | 109.5° |
| C1 | C | H8 | 109.5° | 109.5° |
| C1 | C | H9 | 109.5° | 109.5° |
| C6 | C1 | C2 | 117.9° | 120.0° |
| C1 | C6 | C5 | 121.5° | 120.0° |
| C1 | C6 | H2 | 119.2° | 120.0° |
| C1 | C2 | C3 | 121.6° | 120.0° |
| C1 | C2 | H1 | 119.2° | 120.0° |
| C6 | C5 | C4 | 119.2° | 120.0° |
| C5 | C6 | H2 | 119.2° | 120.0° |
| C6 | C5 | H6 | 120.4° | 120.0° |
| C2 | C3 | C4 | 119.2° | 120.1° |
| C3 | C2 | H1 | 119.2° | 120.1° |
| C2 | C3 | H5 | 120.4° | 119.9° |
| C5 | C4 | C3 | 120.5° | 120.0° |
| C5 | C4 | S | 119.6° | 120.0° |
| C4 | C5 | H6 | 120.4° | 120.0° |
| C3 | C4 | S | 119.9° | 120.0° |
| C4 | C3 | H5 | 120.4° | 120.0° |
| C4 | S | N | 108.2° | 107.2° |
| C4 | S | O1 | 106.9° | 106.4° |
| C4 | S | O | 106.9° | 106.4° |
| N | S | O1 | 108.8° | 106.4° |
| N | S | O | 108.5° | 106.4° |
| S | N | H3 | 109.5° | 120.0° |
| S | N | H4 | 109.4° | 120.1° |
| O1 | S | O | 117.3° | 123.2° |
| H3 | N | H4 | 109.5° | 120.0° |
| H7 | C | H8 | 109.5° | 109.5° |
| H7 | C | H9 | 109.5° | 109.4° |
| H8 | C | H9 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C6 | C2 | 179.5° | 179.7° |
| C | C1 | C6 | C5 | 179.2° | 179.7° |
| C | C1 | C2 | C3 | 179.1° | 179.7° |
| C | C1 | C2 | H1 | 1.0° | 0.3° |
| C | C1 | C6 | H2 | 0.8° | 0.3° |
| C1 | C | H7 | H8 | 120.0° | 120.1° |
| C1 | C | H7 | H9 | 120.0° | 120.0° |
| C1 | C | H8 | H9 | 120.0° | 120.0° |
| C1 | C6 | C5 | H2 | 180.0° | 179.9° |
| C6 | C1 | C2 | C3 | 0.5° | 0.0° |
| C1 | C6 | C5 | C4 | 0.2° | 0.0° |
| C6 | C1 | C2 | H1 | 179.5° | 180.0° |
| C1 | C6 | C5 | H6 | 179.8° | 180.0° |
| C6 | C1 | C | H7 | 89.8° | 89.9° |
| C6 | C1 | C | H8 | 150.2° | 150.0° |
| C6 | C1 | C | H9 | 30.3° | 30.1° |
| C2 | C1 | C6 | C5 | 0.3° | 0.0° |
| C1 | C2 | C3 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C2 | C1 | C6 | H2 | 179.7° | 180.0° |
| C1 | C2 | C3 | H5 | 179.9° | 180.0° |
| C2 | C1 | C | H7 | 89.8° | 89.7° |
| C2 | C1 | C | H8 | 30.2° | 30.4° |
| C2 | C1 | C | H9 | 150.2° | 150.3° |
| C6 | C5 | C4 | H6 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.6° | 0.0° |
| C6 | C5 | C4 | S | 177.8° | 180.0° |
| C2 | C3 | C4 | C5 | 0.5° | 0.0° |
| C2 | C3 | C4 | H5 | 180.0° | 179.9° |
| C2 | C3 | C4 | S | 177.9° | 180.0° |
| C5 | C4 | C3 | S | 178.4° | 180.0° |
| C5 | C4 | S | N | 134.8° | 90.0° |
| C5 | C4 | S | O1 | 17.7° | 23.5° |
| C5 | C4 | S | O | 108.6° | 156.5° |
| C4 | C5 | C6 | H2 | 179.8° | 180.0° |
| C5 | C4 | C3 | H5 | 179.5° | 180.0° |
| C3 | C4 | S | N | 46.8° | 89.9° |
| C3 | C4 | S | O1 | 163.9° | 156.5° |
| C3 | C4 | S | O | 69.8° | 23.5° |
| C4 | C3 | C2 | H1 | 179.9° | 180.0° |
| C3 | C4 | C5 | H6 | 179.4° | 180.0° |
| C4 | S | N | O1 | 115.8° | 113.6° |
| C4 | S | N | O | 115.6° | 113.5° |
| C4 | S | O1 | O | 119.9° | 123.0° |
| C4 | S | N | H3 | 180.0° | 150.0° |
| C4 | S | N | H4 | 60.0° | 30.0° |
| S | C4 | C3 | H5 | 2.1° | 0.1° |
| S | C4 | C5 | H6 | 2.2° | 0.0° |
| N | S | O1 | O | 123.5° | 122.9° |
| S | N | H3 | H4 | 120.0° | 180.0° |
| O1 | S | N | H3 | 64.2° | 36.4° |
| O1 | S | N | H4 | 55.8° | 143.5° |
| O | S | N | H3 | 64.4° | 96.5° |
| O | S | N | H4 | 175.6° | 83.5° |
| H1 | C2 | C3 | H5 | 0.1° | 0.1° |
| H2 | C6 | C5 | H6 | 0.2° | 0.0° |
| H7 | C | H8 | H9 | 120.0° | 120.0° |
