8TJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C6 | doub | 1.37Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.42Å | 1.40Å | Aromatic |
| C8 | N2 | doub | 1.31Å | 1.34Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.44Å | Aromatic |
| C5 | C9 | doub | 1.40Å | 1.44Å | Aromatic |
| N2 | C9 | sing | 1.33Å | 1.33Å | Aromatic |
| C4 | C3 | doub | 1.34Å | 1.36Å | Aromatic |
| C9 | S1 | sing | 1.76Å | 1.73Å | Aromatic |
| C3 | S1 | sing | 1.75Å | 1.72Å | Aromatic |
| C3 | C2 | sing | 1.47Å | 1.49Å | |
| N1 | C2 | sing | 1.35Å | 1.34Å | |
| N1 | C1 | sing | 1.47Å | 1.45Å | |
| C2 | O1 | doub | 1.22Å | 1.23Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C7 | C8 | 120.2° | 119.7° |
| C7 | C6 | C5 | 119.4° | 118.9° |
| C7 | C6 | H3 | 120.3° | 120.6° |
| C6 | C7 | H4 | 119.9° | 120.1° |
| C7 | C8 | N2 | 120.9° | 121.1° |
| C8 | C7 | H4 | 119.9° | 120.2° |
| C7 | C8 | H5 | 119.5° | 119.5° |
| C6 | C5 | C4 | 129.7° | 129.2° |
| C6 | C5 | C9 | 117.4° | 118.1° |
| C5 | C6 | H3 | 120.3° | 120.5° |
| C8 | N2 | C9 | 120.9° | 122.0° |
| N2 | C8 | H5 | 119.6° | 119.5° |
| C4 | C5 | C9 | 112.8° | 112.7° |
| C5 | C4 | C3 | 116.0° | 115.5° |
| C5 | C4 | H2 | 122.0° | 122.2° |
| C5 | C9 | N2 | 121.2° | 120.3° |
| C5 | C9 | S1 | 105.9° | 109.4° |
| N2 | C9 | S1 | 132.9° | 130.3° |
| C4 | C3 | S1 | 107.9° | 110.7° |
| C4 | C3 | C2 | 126.2° | 124.6° |
| C3 | C4 | H2 | 122.0° | 122.3° |
| C9 | S1 | C3 | 97.4° | 91.7° |
| S1 | C3 | C2 | 126.0° | 124.6° |
| C3 | C2 | N1 | 120.1° | 120.0° |
| C3 | C2 | O1 | 119.8° | 120.0° |
| C2 | N1 | C1 | 119.4° | 120.0° |
| N1 | C2 | O1 | 120.1° | 120.0° |
| C2 | N1 | H1 | 120.3° | 120.0° |
| C1 | N1 | H1 | 120.3° | 120.0° |
| N1 | C1 | H6 | 109.5° | 109.5° |
| N1 | C1 | H7 | 109.5° | 109.5° |
| N1 | C1 | H8 | 109.4° | 109.5° |
| H6 | C1 | H7 | 109.5° | 109.5° |
| H6 | C1 | H8 | 109.5° | 109.5° |
| H7 | C1 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C7 | C8 | H4 | 180.0° | 179.9° |
| C7 | C6 | C5 | H3 | 180.0° | 179.9° |
| C6 | C7 | C8 | N2 | 0.0° | 0.0° |
| C7 | C6 | C5 | C4 | 180.0° | 179.9° |
| C7 | C6 | C5 | C9 | 0.1° | 0.0° |
| C6 | C7 | C8 | H5 | 180.0° | 179.9° |
| C8 | C7 | C6 | C5 | 0.1° | 0.0° |
| C7 | C8 | N2 | H5 | 180.0° | 180.0° |
| C7 | C8 | N2 | C9 | 0.1° | 0.0° |
| C8 | C7 | C6 | H3 | 179.9° | 180.0° |
| C6 | C5 | C4 | C9 | 179.9° | 179.9° |
| C6 | C5 | C9 | N2 | 0.0° | 0.0° |
| C6 | C5 | C4 | C3 | 180.0° | 180.0° |
| C6 | C5 | C9 | S1 | 180.0° | 179.8° |
| C6 | C5 | C4 | H2 | 0.0° | 0.2° |
| C5 | C6 | C7 | H4 | 179.9° | 179.9° |
| C8 | N2 | C9 | C5 | 0.1° | 0.0° |
| C8 | N2 | C9 | S1 | 179.9° | 179.7° |
| N2 | C8 | C7 | H4 | 180.0° | 179.9° |
| C4 | C5 | C9 | N2 | 179.9° | 180.0° |
| C5 | C4 | C3 | H2 | 180.0° | 179.7° |
| C4 | C5 | C9 | S1 | 0.1° | 0.3° |
| C5 | C4 | C3 | S1 | 0.1° | 0.2° |
| C5 | C4 | C3 | C2 | 180.0° | 179.8° |
| C4 | C5 | C6 | H3 | 0.0° | 0.0° |
| C5 | C9 | N2 | S1 | 180.0° | 179.7° |
| C9 | C5 | C4 | C3 | 0.1° | 0.1° |
| C5 | C9 | S1 | C3 | 0.0° | 0.3° |
| C9 | C5 | C4 | H2 | 179.9° | 179.7° |
| C9 | C5 | C6 | H3 | 179.9° | 179.9° |
| N2 | C9 | S1 | C3 | 180.0° | 180.0° |
| C9 | N2 | C8 | H5 | 179.9° | 180.0° |
| C4 | C3 | S1 | C9 | 0.0° | 0.3° |
| C4 | C3 | S1 | C2 | 179.9° | 180.0° |
| C4 | C3 | C2 | N1 | 0.8° | 179.9° |
| C4 | C3 | C2 | O1 | 179.0° | 0.0° |
| C9 | S1 | C3 | C2 | 179.9° | 179.7° |
| S1 | C3 | C2 | N1 | 179.3° | 0.0° |
| S1 | C3 | C2 | O1 | 0.9° | 180.0° |
| S1 | C3 | C4 | H2 | 179.9° | 179.9° |
| C3 | C2 | N1 | O1 | 179.8° | 179.9° |
| C3 | C2 | N1 | C1 | 179.4° | 180.0° |
| C3 | C2 | N1 | H1 | 0.6° | 0.2° |
| C2 | C3 | C4 | H2 | 0.0° | 0.0° |
| C2 | N1 | C1 | H1 | 180.0° | 179.9° |
| C2 | N1 | C1 | H6 | 180.0° | 60.1° |
| C2 | N1 | C1 | H7 | 60.0° | 59.9° |
| C2 | N1 | C1 | H8 | 60.0° | 180.0° |
| C1 | N1 | C2 | O1 | 0.8° | 0.1° |
| N1 | C1 | H6 | H7 | 120.0° | 120.0° |
| N1 | C1 | H6 | H8 | 120.0° | 120.0° |
| N1 | C1 | H7 | H8 | 120.0° | 120.0° |
| O1 | C2 | N1 | H1 | 179.2° | 179.8° |
| H1 | N1 | C1 | H6 | 0.0° | 119.8° |
| H1 | N1 | C1 | H7 | 120.0° | 120.2° |
| H1 | N1 | C1 | H8 | 120.0° | 0.2° |
| H3 | C6 | C7 | H4 | 0.1° | 0.1° |
| H4 | C7 | C8 | H5 | 0.0° | 0.0° |
| H6 | C1 | H7 | H8 | 120.0° | 120.0° |
