8H4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | N2 | doub | 1.30Å | 1.32Å | Aromatic |
| C7 | C4 | sing | 1.46Å | 1.42Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| N2 | N3 | sing | 1.40Å | 1.36Å | Aromatic |
| C4 | C3 | sing | 1.41Å | 1.40Å | Aromatic |
| N1 | C6 | sing | 1.40Å | 1.40Å | |
| C6 | C1 | doub | 1.39Å | 1.42Å | Aromatic |
| N3 | C3 | sing | 1.37Å | 1.35Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.37Å | 1.37Å | Aromatic |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| N3 | H7 | sing | 0.97Å | 1.00Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C7 | C4 | 107.6° | 107.8° |
| C7 | N2 | N3 | 110.1° | 110.1° |
| N2 | C7 | H6 | 126.2° | 126.1° |
| C7 | C4 | C5 | 133.6° | 133.9° |
| C7 | C4 | C3 | 106.1° | 106.4° |
| C4 | C7 | H6 | 126.2° | 126.1° |
| C4 | C5 | C6 | 119.5° | 119.4° |
| C5 | C4 | C3 | 120.3° | 119.8° |
| C4 | C5 | H3 | 120.3° | 120.3° |
| C5 | C6 | N1 | 120.1° | 119.8° |
| C5 | C6 | C1 | 120.1° | 120.4° |
| C6 | C5 | H3 | 120.3° | 120.3° |
| N2 | N3 | C3 | 108.9° | 109.0° |
| N2 | N3 | H7 | 125.6° | 125.5° |
| C4 | C3 | N3 | 107.3° | 106.7° |
| C4 | C3 | C2 | 119.9° | 119.6° |
| N1 | C6 | C1 | 119.8° | 119.9° |
| C6 | N1 | H4 | 109.5° | 120.0° |
| C6 | N1 | H5 | 109.5° | 120.0° |
| C6 | C1 | C2 | 120.4° | 120.8° |
| C6 | C1 | H1 | 119.8° | 119.6° |
| N3 | C3 | C2 | 132.8° | 133.7° |
| C3 | N3 | H7 | 125.6° | 125.5° |
| C3 | C2 | C1 | 119.8° | 120.1° |
| C3 | C2 | H2 | 120.1° | 120.0° |
| C2 | C1 | H1 | 119.8° | 119.6° |
| C1 | C2 | H2 | 120.1° | 120.0° |
| H4 | N1 | H5 | 109.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C7 | C4 | H6 | 180.0° | 179.7° |
| N2 | C7 | C4 | C5 | 180.0° | 179.9° |
| N2 | C7 | C4 | C3 | 0.1° | 0.4° |
| C7 | N2 | N3 | C3 | 0.1° | 0.0° |
| C7 | N2 | N3 | H7 | 179.9° | 179.7° |
| C7 | C4 | C5 | C3 | 179.9° | 179.5° |
| C7 | C4 | C5 | C6 | 180.0° | 179.5° |
| C4 | C7 | N2 | N3 | 0.1° | 0.2° |
| C7 | C4 | C3 | N3 | 0.0° | 0.4° |
| C7 | C4 | C3 | C2 | 180.0° | 179.6° |
| C7 | C4 | C5 | H3 | 0.0° | 0.5° |
| C4 | C5 | C6 | H3 | 180.0° | 180.0° |
| C4 | C5 | C6 | N1 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.0° | 0.0° |
| C5 | C4 | C3 | N3 | 179.9° | 180.0° |
| C5 | C4 | C3 | C2 | 0.0° | 0.0° |
| C5 | C4 | C7 | H6 | 0.0° | 0.4° |
| C6 | C5 | C4 | C3 | 0.1° | 0.0° |
| C5 | C6 | N1 | C1 | 180.0° | 180.0° |
| C5 | C6 | C1 | C2 | 0.1° | 0.0° |
| C5 | C6 | N1 | H4 | 180.0° | 0.0° |
| C5 | C6 | N1 | H5 | 60.0° | 179.7° |
| C5 | C6 | C1 | H1 | 179.9° | 180.0° |
| N2 | N3 | C3 | C4 | 0.1° | 0.2° |
| N2 | N3 | C3 | H7 | 180.0° | 179.8° |
| N2 | N3 | C3 | C2 | 179.9° | 179.8° |
| N3 | N2 | C7 | H6 | 179.9° | 180.0° |
| C4 | C3 | N3 | C2 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.1° | 0.0° |
| C4 | C3 | N3 | H7 | 179.9° | 180.0° |
| C3 | C4 | C5 | H3 | 179.9° | 180.0° |
| C3 | C4 | C7 | H6 | 179.9° | 179.9° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| N1 | C6 | C1 | C2 | 179.9° | 179.9° |
| C6 | N1 | H4 | H5 | 120.0° | 179.7° |
| N1 | C6 | C5 | H3 | 0.0° | 0.0° |
| N1 | C6 | C1 | H1 | 0.1° | 0.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.0° |
| C6 | C1 | C2 | H1 | 180.0° | 179.9° |
| C1 | C6 | N1 | H4 | 0.0° | 180.0° |
| C1 | C6 | N1 | H5 | 120.0° | 0.3° |
| C1 | C6 | C5 | H3 | 180.0° | 180.0° |
| C6 | C1 | C2 | H2 | 179.9° | 180.0° |
| N3 | C3 | C2 | C1 | 180.0° | 180.0° |
| N3 | C3 | C2 | H2 | 0.0° | 0.1° |
| C3 | C2 | C1 | H2 | 180.0° | 179.9° |
| C2 | C3 | N3 | H7 | 0.1° | 0.0° |
| C3 | C2 | C1 | H1 | 179.9° | 180.0° |
| H1 | C1 | C2 | H2 | 0.1° | 0.1° |
