NID
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.41Å | Aromatic |
| C2 | N | sing | 1.48Å | 1.37Å | |
| C7 | C1 | sing | 1.48Å | 1.52Å | |
| C7 | C6 | doub | 1.41Å | 1.39Å | Aromatic |
| C1 | C9 | doub | 1.34Å | 1.35Å | |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C9 | C8 | sing | 1.47Å | 1.48Å | |
| C9 | H9 | sing | 1.08Å | 1.10Å | |
| C8 | O1 | doub | 1.21Å | 1.21Å | |
| C8 | C6 | sing | 1.49Å | 1.50Å | |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.41Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C4 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| N | ON1 | sing | 1.22Å | 1.21Å | |
| N | ON2 | doub | 1.22Å | 1.20Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C2 | C3 | 117.6° | 120.0° |
| C7 | C2 | N | 120.8° | 120.0° |
| C2 | C7 | C1 | 130.9° | 132.5° |
| C2 | C7 | C6 | 120.7° | 119.5° |
| C3 | C2 | N | 121.6° | 120.0° |
| C2 | C3 | C4 | 121.8° | 120.4° |
| C2 | C3 | H3 | 119.2° | 119.8° |
| C2 | N | ON1 | 121.1° | 120.0° |
| C2 | N | ON2 | 120.0° | 120.0° |
| C1 | C7 | C6 | 108.4° | 108.1° |
| C7 | C1 | C9 | 110.0° | 110.0° |
| C7 | C1 | H1 | 129.8° | 125.1° |
| C7 | C6 | C8 | 105.7° | 106.6° |
| C7 | C6 | C5 | 122.1° | 120.1° |
| C9 | C1 | H1 | 120.2° | 125.0° |
| C1 | C9 | C8 | 107.3° | 108.8° |
| C1 | C9 | H9 | 122.8° | 125.6° |
| C8 | C9 | H9 | 129.9° | 125.6° |
| C9 | C8 | O1 | 125.6° | 126.7° |
| C9 | C8 | C6 | 108.5° | 106.6° |
| O1 | C8 | C6 | 125.9° | 126.7° |
| C8 | C6 | C5 | 132.1° | 133.3° |
| C6 | C5 | C4 | 118.3° | 119.9° |
| C6 | C5 | H5 | 120.3° | 120.1° |
| C4 | C5 | H5 | 121.5° | 120.1° |
| C5 | C4 | C3 | 119.5° | 120.1° |
| C5 | C4 | H4 | 120.3° | 119.9° |
| C3 | C4 | H4 | 120.2° | 119.9° |
| C4 | C3 | H3 | 119.0° | 119.8° |
| ON1 | N | ON2 | 119.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C2 | C3 | N | 179.6° | 179.7° |
| C2 | C7 | C1 | C6 | 179.8° | 179.2° |
| C2 | C7 | C1 | C9 | 179.9° | 179.5° |
| C2 | C7 | C1 | H1 | 0.1° | 0.7° |
| C2 | C7 | C6 | C8 | 179.9° | 179.6° |
| C2 | C7 | C6 | C5 | 0.0° | 0.5° |
| C7 | C2 | C3 | C4 | 0.2° | 0.3° |
| C7 | C2 | C3 | H3 | 179.9° | 179.7° |
| C7 | C2 | N | ON1 | 178.9° | 179.7° |
| C7 | C2 | N | ON2 | 0.5° | 0.6° |
| C3 | C2 | C7 | C1 | 179.6° | 179.7° |
| C3 | C2 | C7 | C6 | 0.1° | 0.6° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | H4 | 179.9° | 180.0° |
| C3 | C2 | N | ON1 | 0.7° | 0.0° |
| C3 | C2 | N | ON2 | 179.8° | 179.7° |
| N | C2 | C7 | C1 | 0.0° | 0.7° |
| N | C2 | C7 | C6 | 179.8° | 179.8° |
| N | C2 | C3 | C4 | 179.8° | 180.0° |
| N | C2 | C3 | H3 | 0.2° | 0.0° |
| C2 | N | ON1 | ON2 | 179.5° | 179.7° |
| C7 | C1 | C9 | H1 | 180.0° | 179.8° |
| C7 | C1 | C9 | C8 | 0.0° | 0.2° |
| C7 | C1 | C9 | H9 | 179.9° | 179.8° |
| C1 | C7 | C6 | C8 | 0.1° | 0.3° |
| C1 | C7 | C6 | C5 | 179.8° | 179.8° |
| C6 | C7 | C1 | C9 | 0.1° | 0.3° |
| C6 | C7 | C1 | H1 | 179.9° | 179.9° |
| C7 | C6 | C8 | C9 | 0.1° | 0.2° |
| C7 | C6 | C8 | O1 | 179.9° | 179.7° |
| C7 | C6 | C8 | C5 | 179.9° | 179.8° |
| C7 | C6 | C5 | C4 | 0.1° | 0.2° |
| C7 | C6 | C5 | H5 | 179.9° | 179.8° |
| C1 | C9 | C8 | H9 | 180.0° | 180.0° |
| C1 | C9 | C8 | O1 | 180.0° | 179.9° |
| C1 | C9 | C8 | C6 | 0.0° | 0.0° |
| H1 | C1 | C9 | C8 | 180.0° | 180.0° |
| H1 | C1 | C9 | H9 | 0.1° | 0.0° |
| C9 | C8 | O1 | C6 | 180.0° | 179.9° |
| C9 | C8 | C6 | C5 | 179.8° | 180.0° |
| H9 | C9 | C8 | O1 | 0.0° | 0.1° |
| H9 | C9 | C8 | C6 | 180.0° | 180.0° |
| O1 | C8 | C6 | C5 | 0.2° | 0.1° |
| C8 | C6 | C5 | C4 | 179.8° | 179.9° |
| C8 | C6 | C5 | H5 | 0.3° | 0.1° |
| C6 | C5 | C4 | H5 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.1° | 0.0° |
| C6 | C5 | C4 | H4 | 180.0° | 180.0° |
| C5 | C4 | C3 | H4 | 179.9° | 180.0° |
| C5 | C4 | C3 | H3 | 180.0° | 180.0° |
| H5 | C5 | C4 | C3 | 179.9° | 180.0° |
| H5 | C5 | C4 | H4 | 0.0° | 0.1° |
| H4 | C4 | C3 | H3 | 0.1° | 0.0° |
