E1T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C5 | sing | 1.37Å | 1.39Å | Aromatic |
| C8 | N2 | sing | 1.31Å | 1.34Å | Aromatic |
| C5 | C1 | doub | 1.41Å | 1.39Å | Aromatic |
| N2 | C2 | doub | 1.34Å | 1.35Å | Aromatic |
| C1 | C2 | sing | 1.42Å | 1.39Å | Aromatic |
| C1 | C3 | sing | 1.41Å | 1.39Å | Aromatic |
| C2 | N1 | sing | 1.33Å | 1.35Å | Aromatic |
| C3 | C6 | doub | 1.37Å | 1.39Å | Aromatic |
| N1 | C4 | doub | 1.32Å | 1.35Å | Aromatic |
| C6 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | C9 | sing | 1.48Å | 1.49Å | |
| C9 | O1 | doub | 1.21Å | 1.33Å | |
| C9 | O2 | sing | 1.35Å | 1.22Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | 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 | |
| O2 | H6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C7 | C5 | 119.5° | 119.9° |
| C7 | C8 | N2 | 120.9° | 121.8° |
| C8 | C7 | H4 | 120.2° | 120.0° |
| C7 | C8 | H5 | 119.6° | 119.1° |
| C7 | C5 | C1 | 118.7° | 118.1° |
| C7 | C5 | H2 | 120.7° | 120.9° |
| C5 | C7 | H4 | 120.2° | 120.1° |
| C8 | N2 | C2 | 120.8° | 121.4° |
| N2 | C8 | H5 | 119.5° | 119.1° |
| C5 | C1 | C2 | 119.8° | 119.2° |
| C5 | C1 | C3 | 120.1° | 121.4° |
| C1 | C5 | H2 | 120.6° | 121.0° |
| N2 | C2 | C1 | 120.2° | 119.6° |
| N2 | C2 | N1 | 119.8° | 120.8° |
| C2 | C1 | C3 | 120.1° | 119.4° |
| C1 | C2 | N1 | 120.0° | 119.7° |
| C1 | C3 | C6 | 119.1° | 118.2° |
| C1 | C3 | H1 | 120.5° | 120.9° |
| C2 | N1 | C4 | 120.5° | 121.4° |
| C3 | C6 | C4 | 119.1° | 119.7° |
| C6 | C3 | H1 | 120.5° | 120.9° |
| C3 | C6 | H3 | 120.5° | 120.2° |
| N1 | C4 | C6 | 121.3° | 121.6° |
| N1 | C4 | C9 | 119.7° | 119.2° |
| C6 | C4 | C9 | 119.0° | 119.2° |
| C4 | C6 | H3 | 120.5° | 120.2° |
| C4 | C9 | O1 | 119.4° | 120.0° |
| C4 | C9 | O2 | 119.9° | 120.0° |
| O1 | C9 | O2 | 120.7° | 120.0° |
| C9 | O2 | H6 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C7 | C5 | H4 | 180.0° | 179.8° |
| C7 | C8 | N2 | H5 | 180.0° | 179.8° |
| C8 | C7 | C5 | C1 | 0.1° | 0.0° |
| C7 | C8 | N2 | C2 | 1.0° | 0.5° |
| C8 | C7 | C5 | H2 | 179.9° | 180.0° |
| C5 | C7 | C8 | N2 | 0.8° | 0.2° |
| C7 | C5 | C1 | H2 | 180.0° | 180.0° |
| C7 | C5 | C1 | C2 | 0.4° | 0.0° |
| C7 | C5 | C1 | C3 | 180.0° | 179.7° |
| C5 | C7 | C8 | H5 | 179.1° | 180.0° |
| C8 | N2 | C2 | C1 | 0.4° | 0.5° |
| C8 | N2 | C2 | N1 | 179.6° | 179.4° |
| N2 | C8 | C7 | H4 | 179.2° | 180.0° |
| C5 | C1 | C2 | N2 | 0.3° | 0.3° |
| C5 | C1 | C2 | C3 | 179.6° | 179.7° |
| C5 | C1 | C2 | N1 | 179.7° | 179.7° |
| C5 | C1 | C3 | C6 | 179.8° | 179.7° |
| C5 | C1 | C3 | H1 | 0.2° | 0.3° |
| C1 | C5 | C7 | H4 | 179.9° | 179.7° |
| N2 | C2 | C1 | N1 | 180.0° | 180.0° |
| N2 | C2 | C1 | C3 | 179.9° | 180.0° |
| N2 | C2 | N1 | C4 | 179.9° | 180.0° |
| C2 | N2 | C8 | H5 | 179.0° | 179.7° |
| C2 | C1 | C3 | C6 | 0.2° | 0.0° |
| C1 | C2 | N1 | C4 | 0.1° | 0.1° |
| C2 | C1 | C3 | H1 | 179.8° | 180.0° |
| C2 | C1 | C5 | H2 | 179.6° | 180.0° |
| C3 | C1 | C2 | N1 | 0.1° | 0.0° |
| C1 | C3 | C6 | H1 | 180.0° | 180.0° |
| C1 | C3 | C6 | C4 | 0.2° | 0.0° |
| C3 | C1 | C5 | H2 | 0.0° | 0.3° |
| C1 | C3 | C6 | H3 | 179.9° | 180.0° |
| C2 | N1 | C4 | C6 | 0.1° | 0.0° |
| C2 | N1 | C4 | C9 | 179.9° | 180.0° |
| C3 | C6 | C4 | N1 | 0.0° | 0.0° |
| C3 | C6 | C4 | H3 | 180.0° | 180.0° |
| C3 | C6 | C4 | C9 | 180.0° | 180.0° |
| N1 | C4 | C6 | C9 | 180.0° | 180.0° |
| N1 | C4 | C9 | O1 | 0.1° | 179.9° |
| N1 | C4 | C9 | O2 | 179.7° | 0.0° |
| N1 | C4 | C6 | H3 | 179.9° | 180.0° |
| C6 | C4 | C9 | O1 | 180.0° | 0.0° |
| C6 | C4 | C9 | O2 | 0.2° | 180.0° |
| C4 | C6 | C3 | H1 | 179.9° | 180.0° |
| C4 | C9 | O1 | O2 | 179.8° | 180.0° |
| C9 | C4 | C6 | H3 | 0.0° | 0.0° |
| C4 | C9 | O2 | H6 | 179.8° | 180.0° |
| O1 | C9 | O2 | H6 | 0.0° | 0.0° |
| H1 | C3 | C6 | H3 | 0.1° | 0.0° |
| H2 | C5 | C7 | H4 | 0.1° | 0.3° |
| H4 | C7 | C8 | H5 | 0.9° | 0.3° |
