ISQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | doub | 1.31Å | 1.37Å | Aromatic |
| C1 | C8A | sing | 1.40Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| N2 | C3 | sing | 1.32Å | 1.36Å | Aromatic |
| C3 | C4 | doub | 1.36Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C4A | sing | 1.41Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C4A | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C4A | C8A | sing | 1.42Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.36Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | C8 | sing | 1.36Å | 1.35Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C8 | C8A | doub | 1.40Å | 1.39Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C1 | C8A | 117.9° | 119.9° |
| N2 | C1 | H1 | 120.7° | 120.1° |
| C1 | N2 | C3 | 123.1° | 122.8° |
| C8A | C1 | H1 | 121.4° | 120.0° |
| C1 | C8A | C4A | 120.3° | 118.6° |
| C1 | C8A | C8 | 121.8° | 122.1° |
| N2 | C3 | C4 | 119.2° | 121.9° |
| N2 | C3 | H3 | 119.4° | 119.1° |
| C4 | C3 | H3 | 121.4° | 119.0° |
| C3 | C4 | C4A | 118.8° | 118.6° |
| C3 | C4 | H4 | 120.8° | 120.7° |
| C4A | C4 | H4 | 120.5° | 120.6° |
| C4 | C4A | C5 | 120.7° | 122.3° |
| C4 | C4A | C8A | 120.3° | 118.2° |
| C5 | C4A | C8A | 119.1° | 119.5° |
| C4A | C5 | C6 | 121.9° | 119.5° |
| C4A | C5 | H5 | 118.6° | 120.2° |
| C4A | C8A | C8 | 117.9° | 119.4° |
| C6 | C5 | H5 | 119.6° | 120.3° |
| C5 | C6 | C7 | 117.9° | 121.0° |
| C5 | C6 | H6 | 121.7° | 119.5° |
| C7 | C6 | H6 | 120.3° | 119.5° |
| C6 | C7 | C8 | 120.1° | 121.1° |
| C6 | C7 | H7 | 121.1° | 119.5° |
| C8 | C7 | H7 | 118.9° | 119.4° |
| C7 | C8 | C8A | 122.9° | 119.5° |
| C7 | C8 | H8 | 116.9° | 120.2° |
| C8A | C8 | H8 | 120.2° | 120.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | C8A | H1 | 180.0° | 180.0° |
| C1 | N2 | C3 | C4 | 0.9° | 0.0° |
| C1 | N2 | C3 | H3 | 179.2° | 180.0° |
| N2 | C1 | C8A | C4A | 5.5° | 0.0° |
| N2 | C1 | C8A | C8 | 176.6° | 180.0° |
| C8A | C1 | N2 | C3 | 1.8° | 0.0° |
| C1 | C8A | C4A | C4 | 8.3° | 0.0° |
| C1 | C8A | C4A | C5 | 172.1° | 180.0° |
| C1 | C8A | C4A | C8 | 178.0° | 180.0° |
| C1 | C8A | C8 | C7 | 172.2° | 180.0° |
| C1 | C8A | C8 | H8 | 7.9° | 0.0° |
| H1 | C1 | N2 | C3 | 178.2° | 180.0° |
| H1 | C1 | C8A | C4A | 174.5° | 180.0° |
| H1 | C1 | C8A | C8 | 3.4° | 0.0° |
| N2 | C3 | C4 | H3 | 180.0° | 180.0° |
| N2 | C3 | C4 | C4A | 3.5° | 0.0° |
| N2 | C3 | C4 | H4 | 176.5° | 180.0° |
| C3 | C4 | C4A | H4 | 180.0° | 180.0° |
| C3 | C4 | C4A | C5 | 173.2° | 180.0° |
| C3 | C4 | C4A | C8A | 7.2° | 0.0° |
| H3 | C3 | C4 | C4A | 176.5° | 180.0° |
| H3 | C3 | C4 | H4 | 3.5° | 0.0° |
| C4 | C4A | C5 | C8A | 179.6° | 180.0° |
| C4 | C4A | C5 | C6 | 175.8° | 180.0° |
| C4 | C4A | C5 | H5 | 4.2° | 0.0° |
| C4 | C4A | C8A | C8 | 173.7° | 180.0° |
| H4 | C4 | C4A | C5 | 6.8° | 0.0° |
| H4 | C4 | C4A | C8A | 172.7° | 180.0° |
| C4A | C5 | C6 | H5 | 180.0° | 180.0° |
| C4A | C5 | C6 | C7 | 1.1° | 0.0° |
| C4A | C5 | C6 | H6 | 178.9° | 179.8° |
| C5 | C4A | C8A | C8 | 5.9° | 0.0° |
| C8A | C4A | C5 | C6 | 3.8° | 0.0° |
| C8A | C4A | C5 | H5 | 176.2° | 180.0° |
| C4A | C8A | C8 | C7 | 5.8° | 0.0° |
| C4A | C8A | C8 | H8 | 174.2° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.8° |
| C5 | C6 | C7 | C8 | 0.7° | 0.0° |
| C5 | C6 | C7 | H7 | 179.3° | 180.0° |
| H5 | C5 | C6 | C7 | 178.9° | 180.0° |
| H5 | C5 | C6 | H6 | 1.1° | 0.2° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C8A | 3.2° | 0.0° |
| C6 | C7 | C8 | H8 | 176.8° | 180.0° |
| H6 | C6 | C7 | C8 | 179.2° | 179.8° |
| H6 | C6 | C7 | H7 | 0.7° | 0.2° |
| C7 | C8 | C8A | H8 | 180.0° | 180.0° |
| H7 | C7 | C8 | C8A | 176.8° | 180.0° |
| H7 | C7 | C8 | H8 | 3.2° | 0.0° |
