71M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C2 | N3 | doub | 1.32Å | 1.36Å | Aromatic |
| C4 | N3 | sing | 1.32Å | 1.37Å | Aromatic |
| C4 | N8 | sing | 1.39Å | 1.49Å | |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| N8 | H7 | sing | 0.97Å | 1.00Å | |
| N8 | H8 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C6 | C5 | 119.4° | 118.5° |
| C6 | C7 | C2 | 119.7° | 119.4° |
| C6 | C7 | H1 | 120.2° | 120.3° |
| C7 | C6 | H2 | 120.3° | 120.7° |
| C6 | C5 | C4 | 119.3° | 119.1° |
| C5 | C6 | H2 | 120.3° | 120.8° |
| C6 | C5 | H3 | 120.3° | 120.4° |
| C7 | C2 | C1 | 120.2° | 119.6° |
| C7 | C2 | N3 | 120.0° | 120.8° |
| C2 | C7 | H1 | 120.2° | 120.3° |
| C5 | C4 | N3 | 120.2° | 120.6° |
| C5 | C4 | N8 | 120.3° | 119.7° |
| C4 | C5 | H3 | 120.3° | 120.5° |
| C1 | C2 | N3 | 119.8° | 119.6° |
| C2 | C1 | H4 | 109.5° | 109.5° |
| C2 | C1 | H5 | 109.5° | 109.5° |
| C2 | C1 | H6 | 109.5° | 109.5° |
| C2 | N3 | C4 | 121.3° | 121.6° |
| N3 | C4 | N8 | 119.5° | 119.7° |
| C4 | N8 | H7 | 109.5° | 120.0° |
| C4 | N8 | H8 | 109.4° | 120.0° |
| H4 | C1 | H5 | 109.4° | 109.4° |
| H4 | C1 | H6 | 109.5° | 109.4° |
| H5 | C1 | H6 | 109.5° | 109.4° |
| H7 | N8 | H8 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C6 | C5 | H2 | 180.0° | 180.0° |
| C6 | C7 | C2 | H1 | 180.0° | 179.7° |
| C7 | C6 | C5 | C4 | 0.0° | 0.0° |
| C6 | C7 | C2 | C1 | 179.9° | 179.8° |
| C6 | C7 | C2 | N3 | 0.1° | 0.2° |
| C7 | C6 | C5 | H3 | 180.0° | 180.0° |
| C5 | C6 | C7 | C2 | 0.0° | 0.0° |
| C6 | C5 | C4 | H3 | 180.0° | 180.0° |
| C6 | C5 | C4 | N3 | 0.0° | 0.3° |
| C6 | C5 | C4 | N8 | 180.0° | 180.0° |
| C5 | C6 | C7 | H1 | 180.0° | 179.7° |
| C7 | C2 | C1 | N3 | 180.0° | 180.0° |
| C7 | C2 | N3 | C4 | 0.2° | 0.5° |
| C2 | C7 | C6 | H2 | 180.0° | 180.0° |
| C7 | C2 | C1 | H4 | 180.0° | 90.0° |
| C7 | C2 | C1 | H5 | 60.0° | 150.0° |
| C7 | C2 | C1 | H6 | 60.0° | 30.0° |
| C5 | C4 | N3 | C2 | 0.1° | 0.5° |
| C5 | C4 | N3 | N8 | 180.0° | 179.7° |
| C4 | C5 | C6 | H2 | 180.0° | 180.0° |
| C5 | C4 | N8 | H7 | 179.9° | 0.0° |
| C5 | C4 | N8 | H8 | 60.0° | 179.9° |
| C1 | C2 | N3 | C4 | 179.8° | 179.5° |
| C1 | C2 | C7 | H1 | 0.1° | 0.1° |
| C2 | C1 | H4 | H5 | 120.0° | 120.0° |
| C2 | C1 | H4 | H6 | 120.0° | 120.1° |
| C2 | C1 | H5 | H6 | 120.0° | 120.1° |
| C2 | N3 | C4 | N8 | 179.9° | 179.7° |
| N3 | C2 | C7 | H1 | 179.9° | 180.0° |
| N3 | C2 | C1 | H4 | 0.0° | 90.0° |
| N3 | C2 | C1 | H5 | 120.0° | 30.0° |
| N3 | C2 | C1 | H6 | 120.0° | 150.0° |
| N3 | C4 | C5 | H3 | 180.0° | 179.8° |
| N3 | C4 | N8 | H7 | 0.0° | 179.7° |
| N3 | C4 | N8 | H8 | 120.0° | 0.2° |
| N8 | C4 | C5 | H3 | 0.0° | 0.0° |
| C4 | N8 | H7 | H8 | 120.0° | 179.9° |
| H1 | C7 | C6 | H2 | 0.0° | 0.3° |
| H2 | C6 | C5 | H3 | 0.0° | 0.0° |
| H4 | C1 | H5 | H6 | 120.0° | 119.9° |
