495
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | doub | 1.38Å | 1.42Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.43Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.36Å | Aromatic |
| O | C7 | doub | 1.22Å | 1.33Å | |
| C3 | C4 | doub | 1.37Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.47Å | 1.47Å | |
| C6 | C5 | doub | 1.41Å | 1.50Å | Aromatic |
| C7 | N1 | sing | 1.35Å | 1.34Å | |
| C4 | C5 | sing | 1.40Å | 1.41Å | Aromatic |
| C5 | C8 | sing | 1.46Å | 1.49Å | |
| N1 | N2 | sing | 1.39Å | 1.40Å | |
| C8 | N2 | doub | 1.30Å | 1.33Å | |
| C8 | CL | sing | 1.74Å | 1.78Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C1 | H2 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 123.3° | 120.7° |
| C2 | C1 | C6 | 119.2° | 119.4° |
| C2 | C1 | H2 | 120.4° | 120.4° |
| C1 | C2 | H3 | 118.4° | 119.6° |
| C2 | C3 | C4 | 118.6° | 120.9° |
| C3 | C2 | H3 | 118.4° | 119.7° |
| C2 | C3 | H4 | 120.7° | 119.6° |
| C1 | C6 | C7 | 125.4° | 122.0° |
| C1 | C6 | C5 | 118.4° | 119.7° |
| C6 | C1 | H2 | 120.4° | 120.3° |
| O | C7 | C6 | 124.6° | 120.6° |
| O | C7 | N1 | 115.6° | 120.7° |
| C3 | C4 | C5 | 119.3° | 119.7° |
| C4 | C3 | H4 | 120.7° | 119.5° |
| C3 | C4 | H5 | 120.3° | 120.1° |
| C7 | C6 | C5 | 116.2° | 118.3° |
| C6 | C7 | N1 | 119.7° | 118.7° |
| C6 | C5 | C4 | 121.3° | 119.6° |
| C6 | C5 | C8 | 117.2° | 118.5° |
| C7 | N1 | N2 | 125.6° | 121.8° |
| C7 | N1 | H1 | 117.2° | 119.1° |
| C4 | C5 | C8 | 121.6° | 121.9° |
| C5 | C4 | H5 | 120.4° | 120.2° |
| C5 | C8 | N2 | 122.1° | 120.1° |
| C5 | C8 | CL | 121.9° | 120.0° |
| N1 | N2 | C8 | 119.1° | 122.6° |
| N2 | N1 | H1 | 117.2° | 119.1° |
| N2 | C8 | CL | 116.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H3 | 180.0° | 180.0° |
| C2 | C1 | C6 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.0° | 0.3° |
| C2 | C1 | C6 | C7 | 178.4° | 180.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.3° |
| C1 | C2 | C3 | H4 | 180.0° | 180.0° |
| C3 | C2 | C1 | C6 | 0.4° | 0.0° |
| C2 | C3 | C4 | H4 | 180.0° | 179.7° |
| C2 | C3 | C4 | C5 | 0.8° | 0.3° |
| C3 | C2 | C1 | H2 | 179.6° | 180.0° |
| C2 | C3 | C4 | H5 | 179.2° | 179.9° |
| C1 | C6 | C7 | O | 1.9° | 0.0° |
| C1 | C6 | C7 | C5 | 178.3° | 179.7° |
| C1 | C6 | C7 | N1 | 179.4° | 180.0° |
| C1 | C6 | C5 | C4 | 0.7° | 0.3° |
| C1 | C6 | C5 | C8 | 179.3° | 179.7° |
| C6 | C1 | C2 | H3 | 179.6° | 180.0° |
| O | C7 | C6 | N1 | 177.5° | 180.0° |
| O | C7 | C6 | C5 | 179.8° | 179.7° |
| O | C7 | N1 | N2 | 179.1° | 180.0° |
| O | C7 | N1 | H1 | 0.9° | 0.1° |
| C3 | C4 | C5 | C6 | 1.1° | 0.0° |
| C3 | C4 | C5 | H5 | 180.0° | 179.8° |
| C3 | C4 | C5 | C8 | 179.7° | 179.4° |
| C4 | C3 | C2 | H3 | 180.0° | 179.7° |
| C7 | C6 | C5 | C4 | 177.7° | 180.0° |
| C7 | C6 | C5 | C8 | 0.9° | 0.6° |
| C6 | C7 | N1 | N2 | 3.1° | 0.0° |
| C6 | C7 | N1 | H1 | 176.8° | 180.0° |
| C7 | C6 | C1 | H2 | 1.6° | 0.0° |
| C5 | C6 | C7 | N1 | 2.3° | 0.3° |
| C6 | C5 | C4 | C8 | 178.6° | 179.4° |
| C6 | C5 | C8 | N2 | 0.2° | 0.6° |
| C6 | C5 | C8 | CL | 178.6° | 179.7° |
| C5 | C6 | C1 | H2 | 179.9° | 179.7° |
| C6 | C5 | C4 | H5 | 178.9° | 179.7° |
| C7 | N1 | N2 | H1 | 180.0° | 179.9° |
| C7 | N1 | N2 | C8 | 2.4° | 0.1° |
| C4 | C5 | C8 | N2 | 178.4° | 180.0° |
| C4 | C5 | C8 | CL | 2.8° | 0.3° |
| C5 | C4 | C3 | H4 | 179.2° | 180.0° |
| C5 | C8 | N2 | N1 | 0.8° | 0.3° |
| C5 | C8 | N2 | CL | 178.8° | 179.7° |
| C8 | C5 | C4 | H5 | 0.3° | 0.3° |
| N1 | N2 | C8 | CL | 178.1° | 180.0° |
| C8 | N2 | N1 | H1 | 177.6° | 180.0° |
| H2 | C1 | C2 | H3 | 0.4° | 0.0° |
| H3 | C2 | C3 | H4 | 0.0° | 0.0° |
| H4 | C3 | C4 | H5 | 0.8° | 0.3° |
