P92
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| 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 | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.38Å | Aromatic |
| C3 | N1 | sing | 1.39Å | 1.40Å | |
| C4 | O1 | sing | 1.36Å | 1.39Å | |
| N1 | C7 | sing | 1.35Å | 1.30Å | |
| O1 | C7 | sing | 1.34Å | 1.37Å | |
| C7 | S1 | doub | 1.71Å | 1.71Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | 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) |
| C6 | C1 | C2 | 121.5° | 120.2° |
| C1 | C6 | C5 | 121.8° | 120.3° |
| C6 | C1 | H1 | 119.3° | 119.8° |
| C1 | C6 | H4 | 119.1° | 119.9° |
| C1 | C2 | C3 | 117.0° | 119.8° |
| C2 | C1 | H1 | 119.2° | 119.9° |
| C1 | C2 | H2 | 121.5° | 120.1° |
| C6 | C5 | C4 | 115.7° | 119.9° |
| C6 | C5 | H3 | 122.1° | 120.0° |
| C5 | C6 | H4 | 119.1° | 119.8° |
| C2 | C3 | C4 | 120.5° | 120.0° |
| C2 | C3 | N1 | 131.8° | 133.4° |
| C3 | C2 | H2 | 121.5° | 120.1° |
| C5 | C4 | C3 | 123.5° | 119.8° |
| C5 | C4 | O1 | 128.4° | 133.0° |
| C4 | C5 | H3 | 122.1° | 120.1° |
| C4 | C3 | N1 | 107.7° | 106.6° |
| C3 | C4 | O1 | 108.1° | 107.3° |
| C3 | N1 | C7 | 106.0° | 107.5° |
| C3 | N1 | H5 | 127.0° | 126.2° |
| C4 | O1 | C7 | 104.5° | 109.2° |
| N1 | C7 | O1 | 113.7° | 109.5° |
| N1 | C7 | S1 | 127.8° | 125.2° |
| C7 | N1 | H5 | 127.0° | 126.3° |
| O1 | C7 | S1 | 118.5° | 125.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | C2 | H1 | 180.0° | 179.7° |
| C1 | C6 | C5 | H4 | 180.0° | 179.9° |
| C6 | C1 | C2 | C3 | 0.1° | 0.0° |
| C1 | C6 | C5 | C4 | 0.2° | 0.0° |
| C6 | C1 | C2 | H2 | 179.9° | 180.0° |
| C1 | C6 | C5 | H3 | 179.7° | 180.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C1 | C2 | C3 | N1 | 179.7° | 180.0° |
| C2 | C1 | C6 | H4 | 179.9° | 179.9° |
| C6 | C5 | C4 | H3 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.3° | 0.0° |
| C6 | C5 | C4 | O1 | 179.7° | 180.0° |
| C5 | C6 | C1 | H1 | 179.9° | 179.7° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C2 | C3 | C4 | N1 | 179.7° | 180.0° |
| C2 | C3 | C4 | O1 | 179.8° | 180.0° |
| C2 | C3 | N1 | C7 | 179.6° | 180.0° |
| C3 | C2 | C1 | H1 | 179.9° | 179.7° |
| C2 | C3 | N1 | H5 | 0.4° | 0.1° |
| C5 | C4 | C3 | O1 | 180.0° | 180.0° |
| C5 | C4 | C3 | N1 | 179.9° | 180.0° |
| C5 | C4 | O1 | C7 | 179.8° | 180.0° |
| C4 | C5 | C6 | H4 | 179.8° | 179.9° |
| C4 | C3 | N1 | C7 | 0.1° | 0.0° |
| C3 | C4 | O1 | C7 | 0.2° | 0.0° |
| C4 | C3 | C2 | H2 | 179.9° | 180.0° |
| C3 | C4 | C5 | H3 | 179.7° | 180.0° |
| C4 | C3 | N1 | H5 | 180.0° | 179.9° |
| N1 | C3 | C4 | O1 | 0.1° | 0.0° |
| C3 | N1 | C7 | H5 | 180.0° | 179.9° |
| C3 | N1 | C7 | O1 | 0.2° | 0.0° |
| C3 | N1 | C7 | S1 | 179.4° | 180.0° |
| N1 | C3 | C2 | H2 | 0.3° | 0.0° |
| C4 | O1 | C7 | N1 | 0.3° | 0.0° |
| C4 | O1 | C7 | S1 | 179.3° | 180.0° |
| O1 | C4 | C5 | H3 | 0.3° | 0.0° |
| N1 | C7 | O1 | S1 | 179.6° | 180.0° |
| O1 | C7 | N1 | H5 | 179.8° | 179.9° |
| S1 | C7 | N1 | H5 | 0.6° | 0.1° |
| H1 | C1 | C2 | H2 | 0.1° | 0.3° |
| H1 | C1 | C6 | H4 | 0.1° | 0.2° |
| H3 | C5 | C6 | H4 | 0.3° | 0.1° |
