76X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N8 | C3 | sing | 1.40Å | 1.34Å | |
| N7 | C2 | sing | 1.39Å | 1.34Å | |
| C3 | C2 | doub | 1.40Å | 1.41Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.35Å | Aromatic |
| C2 | N1 | sing | 1.32Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.36Å | Aromatic |
| N1 | C6 | doub | 1.32Å | 1.35Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.36Å | Aromatic |
| N8 | H1 | sing | 0.97Å | 1.00Å | |
| N8 | H2 | sing | 0.97Å | 1.00Å | |
| N7 | H3 | sing | 0.97Å | 1.00Å | |
| N7 | H4 | sing | 0.97Å | 1.00Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N8 | C3 | C2 | 124.1° | 120.5° |
| N8 | C3 | C4 | 116.6° | 120.5° |
| C3 | N8 | H1 | 109.5° | 120.0° |
| C3 | N8 | H2 | 109.5° | 120.0° |
| N7 | C2 | C3 | 119.0° | 119.8° |
| N7 | C2 | N1 | 121.4° | 119.7° |
| C2 | N7 | H3 | 109.5° | 119.9° |
| C2 | N7 | H4 | 109.5° | 120.0° |
| C2 | C3 | C4 | 119.3° | 119.0° |
| C3 | C2 | N1 | 119.5° | 120.5° |
| C3 | C4 | C5 | 120.0° | 118.4° |
| C3 | C4 | H5 | 120.0° | 120.8° |
| C2 | N1 | C6 | 118.9° | 121.7° |
| C4 | C5 | C6 | 121.0° | 119.4° |
| C5 | C4 | H5 | 120.0° | 120.8° |
| C4 | C5 | H6 | 119.5° | 120.3° |
| N1 | C6 | C5 | 121.1° | 121.0° |
| N1 | C6 | H7 | 119.4° | 119.5° |
| C6 | C5 | H6 | 119.5° | 120.3° |
| C5 | C6 | H7 | 119.5° | 119.5° |
| H1 | N8 | H2 | 109.4° | 119.9° |
| H3 | N7 | H4 | 109.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N8 | C3 | C2 | N7 | 2.0° | 0.0° |
| N8 | C3 | C2 | C4 | 177.8° | 179.7° |
| N8 | C3 | C2 | N1 | 179.6° | 179.9° |
| N8 | C3 | C4 | C5 | 176.9° | 180.0° |
| C3 | N8 | H1 | H2 | 120.0° | 179.8° |
| N8 | C3 | C4 | H5 | 3.1° | 0.1° |
| N7 | C2 | C3 | N1 | 177.6° | 179.9° |
| N7 | C2 | C3 | C4 | 179.9° | 179.7° |
| N7 | C2 | N1 | C6 | 179.6° | 180.0° |
| C2 | N7 | H3 | H4 | 120.0° | 180.0° |
| C2 | C3 | C4 | C5 | 1.1° | 0.3° |
| C3 | C2 | N1 | C6 | 2.9° | 0.0° |
| C2 | C3 | N8 | H1 | 180.0° | 0.0° |
| C2 | C3 | N8 | H2 | 60.0° | 179.8° |
| C3 | C2 | N7 | H3 | 177.5° | 0.1° |
| C3 | C2 | N7 | H4 | 62.4° | 180.0° |
| C2 | C3 | C4 | H5 | 178.9° | 179.7° |
| C4 | C3 | C2 | N1 | 2.5° | 0.3° |
| C3 | C4 | C5 | H5 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 4.4° | 0.1° |
| C4 | C3 | N8 | H1 | 2.1° | 179.7° |
| C4 | C3 | N8 | H2 | 122.1° | 0.5° |
| C3 | C4 | C5 | H6 | 175.6° | 180.0° |
| C2 | N1 | C6 | C5 | 0.4° | 0.3° |
| N1 | C2 | N7 | H3 | 0.0° | 180.0° |
| N1 | C2 | N7 | H4 | 120.0° | 0.0° |
| C2 | N1 | C6 | H7 | 179.6° | 180.0° |
| C4 | C5 | C6 | N1 | 4.1° | 0.3° |
| C4 | C5 | C6 | H6 | 180.0° | 179.9° |
| C4 | C5 | C6 | H7 | 175.9° | 180.0° |
| N1 | C6 | C5 | H7 | 180.0° | 179.7° |
| N1 | C6 | C5 | H6 | 175.9° | 179.7° |
| C6 | C5 | C4 | H5 | 175.6° | 180.0° |
| H5 | C4 | C5 | H6 | 4.4° | 0.1° |
| H6 | C5 | C6 | H7 | 4.1° | 0.1° |
