8EJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| N1 | C2 | doub | 1.32Å | 1.34Å | Aromatic |
| N1 | C6 | sing | 1.32Å | 1.34Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.38Å | Aromatic |
| C5 | C7 | sing | 1.48Å | 1.50Å | |
| N2 | C7 | sing | 1.35Å | 1.33Å | |
| C7 | O1 | doub | 1.22Å | 1.24Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å | |
| N2 | H8 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | N1 | 120.6° | 119.4° |
| C1 | C2 | C3 | 119.4° | 119.4° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H4 | 109.5° | 109.5° |
| C2 | C1 | H5 | 109.5° | 109.5° |
| C2 | N1 | C6 | 120.7° | 121.8° |
| N1 | C2 | C3 | 120.1° | 121.1° |
| N1 | C6 | C5 | 121.1° | 120.6° |
| N1 | C6 | H2 | 119.5° | 119.7° |
| C2 | C3 | C4 | 120.4° | 119.3° |
| C2 | C3 | H6 | 119.8° | 120.4° |
| C6 | C5 | C4 | 119.3° | 118.9° |
| C6 | C5 | C7 | 119.7° | 120.6° |
| C5 | C6 | H2 | 119.5° | 119.7° |
| C3 | C4 | C5 | 118.6° | 118.3° |
| C3 | C4 | H1 | 120.7° | 120.8° |
| C4 | C3 | H6 | 119.8° | 120.3° |
| C4 | C5 | C7 | 121.1° | 120.5° |
| C5 | C4 | H1 | 120.7° | 120.9° |
| C5 | C7 | N2 | 119.0° | 120.0° |
| C5 | C7 | O1 | 121.1° | 120.0° |
| N2 | C7 | O1 | 119.9° | 120.0° |
| C7 | N2 | H7 | 120.0° | 120.0° |
| C7 | N2 | H8 | 120.0° | 120.0° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| H3 | C1 | H5 | 109.4° | 109.5° |
| H4 | C1 | H5 | 109.4° | 109.4° |
| H7 | N2 | H8 | 120.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | N1 | C3 | 179.3° | 180.0° |
| C1 | C2 | N1 | C6 | 179.9° | 180.0° |
| C1 | C2 | C3 | C4 | 179.8° | 180.0° |
| C2 | C1 | H3 | H4 | 120.1° | 120.0° |
| C2 | C1 | H3 | H5 | 120.0° | 120.0° |
| C2 | C1 | H4 | H5 | 120.0° | 120.0° |
| C1 | C2 | C3 | H6 | 0.2° | 0.0° |
| C2 | N1 | C6 | C5 | 0.2° | 0.0° |
| N1 | C2 | C3 | C4 | 0.5° | 0.0° |
| C2 | N1 | C6 | H2 | 179.8° | 180.0° |
| N1 | C2 | C1 | H3 | 0.0° | 90.0° |
| N1 | C2 | C1 | H4 | 120.0° | 150.0° |
| N1 | C2 | C1 | H5 | 120.0° | 30.0° |
| N1 | C2 | C3 | H6 | 179.6° | 180.0° |
| C6 | N1 | C2 | C3 | 0.6° | 0.0° |
| N1 | C6 | C5 | H2 | 180.0° | 180.0° |
| N1 | C6 | C5 | C4 | 0.2° | 0.0° |
| N1 | C6 | C5 | C7 | 179.7° | 180.0° |
| C2 | C3 | C4 | H6 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | H1 | 179.9° | 179.9° |
| C3 | C2 | C1 | H3 | 179.3° | 90.0° |
| C3 | C2 | C1 | H4 | 60.6° | 30.0° |
| C3 | C2 | C1 | H5 | 59.3° | 150.0° |
| C6 | C5 | C4 | C3 | 0.3° | 0.0° |
| C6 | C5 | C4 | C7 | 179.9° | 180.0° |
| C6 | C5 | C7 | N2 | 11.3° | 0.0° |
| C6 | C5 | C7 | O1 | 169.2° | 180.0° |
| C6 | C5 | C4 | H1 | 179.7° | 179.9° |
| C3 | C4 | C5 | H1 | 180.0° | 179.9° |
| C3 | C4 | C5 | C7 | 179.7° | 180.0° |
| C4 | C5 | C7 | N2 | 168.7° | 180.0° |
| C4 | C5 | C7 | O1 | 10.8° | 0.0° |
| C4 | C5 | C6 | H2 | 179.8° | 180.0° |
| C5 | C4 | C3 | H6 | 180.0° | 180.0° |
| C5 | C7 | N2 | O1 | 179.5° | 180.0° |
| C7 | C5 | C4 | H1 | 0.3° | 0.1° |
| C7 | C5 | C6 | H2 | 0.3° | 0.0° |
| C5 | C7 | N2 | H7 | 179.5° | 0.0° |
| C5 | C7 | N2 | H8 | 0.5° | 180.0° |
| C7 | N2 | H7 | H8 | 180.0° | 180.0° |
| O1 | C7 | N2 | H7 | 0.0° | 180.0° |
| O1 | C7 | N2 | H8 | 180.0° | 0.0° |
| H1 | C4 | C3 | H6 | 0.0° | 0.1° |
| H3 | C1 | H4 | H5 | 119.9° | 120.0° |
