6H8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N | sing | 1.46Å | 1.45Å | |
| N | C1 | sing | 1.38Å | 1.33Å | |
| C1 | N1 | sing | 1.37Å | 1.32Å | Aromatic |
| C1 | N5 | doub | 1.31Å | 1.35Å | Aromatic |
| N1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| N5 | C8 | sing | 1.36Å | 1.38Å | Aromatic |
| C2 | C8 | doub | 1.40Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.40Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | N2 | sing | 1.40Å | 1.41Å | |
| N2 | C5 | sing | 1.38Å | 1.36Å | |
| C5 | N4 | doub | 1.30Å | 1.32Å | |
| C5 | N3 | sing | 1.38Å | 1.40Å | |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| N4 | H3 | sing | 0.97Å | 1.00Å | |
| N3 | H4 | sing | 0.97Å | 1.00Å | |
| N3 | H5 | sing | 0.97Å | 1.00Å | |
| N2 | H6 | sing | 0.97Å | 1.00Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| N | H10 | sing | 0.97Å | 1.00Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N | C1 | 123.1° | 120.0° |
| C | N | H10 | 106.0° | 120.0° |
| N | C | H11 | 109.5° | 109.5° |
| N | C | H12 | 109.5° | 109.5° |
| N | C | H13 | 109.5° | 109.5° |
| N | C1 | N1 | 122.8° | 125.0° |
| N | C1 | N5 | 123.6° | 125.0° |
| C1 | N | H10 | 106.0° | 119.9° |
| N1 | C1 | N5 | 113.5° | 109.9° |
| C1 | N1 | C2 | 104.4° | 107.2° |
| C1 | N1 | H8 | 127.8° | 126.4° |
| C1 | N5 | C8 | 106.7° | 109.5° |
| N1 | C2 | C8 | 109.7° | 106.2° |
| N1 | C2 | C3 | 130.3° | 133.8° |
| C2 | N1 | H8 | 127.8° | 126.4° |
| N5 | C8 | C2 | 105.6° | 107.1° |
| N5 | C8 | C7 | 132.2° | 133.2° |
| C8 | C2 | C3 | 119.7° | 120.1° |
| C2 | C8 | C7 | 121.9° | 119.6° |
| C2 | C3 | C4 | 118.6° | 119.7° |
| C2 | C3 | H2 | 120.7° | 120.1° |
| C8 | C7 | C6 | 118.1° | 119.8° |
| C8 | C7 | H7 | 121.0° | 120.1° |
| C3 | C4 | C6 | 120.6° | 120.3° |
| C3 | C4 | N2 | 117.0° | 119.9° |
| C4 | C3 | H2 | 120.7° | 120.1° |
| C7 | C6 | C4 | 120.8° | 120.4° |
| C7 | C6 | H1 | 119.6° | 119.8° |
| C6 | C7 | H7 | 121.0° | 120.1° |
| C6 | C4 | N2 | 122.4° | 119.8° |
| C4 | C6 | H1 | 119.6° | 119.8° |
| C4 | N2 | C5 | 131.3° | 120.0° |
| C4 | N2 | H6 | 114.3° | 120.0° |
| N2 | C5 | N4 | 119.7° | 120.0° |
| N2 | C5 | N3 | 117.3° | 120.0° |
| C5 | N2 | H6 | 114.3° | 120.0° |
| N4 | C5 | N3 | 122.3° | 120.0° |
| C5 | N4 | H3 | 112.0° | 120.0° |
| C5 | N3 | H4 | 120.0° | 120.0° |
| C5 | N3 | H5 | 120.0° | 120.0° |
| H4 | N3 | H5 | 120.0° | 120.0° |
| H11 | C | H12 | 109.5° | 109.5° |
| H11 | C | H13 | 109.4° | 109.5° |
| H12 | C | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N | C1 | H10 | 121.9° | 180.0° |
| C | N | C1 | N1 | 2.7° | 0.0° |
| C | N | C1 | N5 | 179.7° | 179.8° |
| N | C | H11 | H12 | 120.0° | 120.0° |
| N | C | H11 | H13 | 120.0° | 120.0° |
| N | C | H12 | H13 | 120.0° | 120.0° |
| N | C1 | N1 | N5 | 177.3° | 179.8° |
| N | C1 | N1 | C2 | 176.3° | 180.0° |
| N | C1 | N5 | C8 | 176.1° | 179.9° |
| N | C1 | N1 | H8 | 3.7° | 0.2° |
| C1 | N | C | H11 | 180.0° | 60.0° |
| C1 | N | C | H12 | 60.0° | 60.0° |
| C1 | N | C | H13 | 60.0° | 180.0° |
| C1 | N1 | C2 | H8 | 180.0° | 179.8° |
| N1 | C1 | N5 | C8 | 1.2° | 0.4° |
| C1 | N1 | C2 | C8 | 0.5° | 0.0° |
| C1 | N1 | C2 | C3 | 173.4° | 179.7° |
| N1 | C1 | N | H10 | 124.5° | 180.0° |
| N5 | C1 | N1 | C2 | 1.0° | 0.2° |
| C1 | N5 | C8 | C2 | 0.8° | 0.4° |
| C1 | N5 | C8 | C7 | 173.7° | 179.6° |
| N5 | C1 | N1 | H8 | 179.0° | 180.0° |
| N5 | C1 | N | H10 | 58.4° | 0.2° |
| N1 | C2 | C8 | N5 | 0.2° | 0.2° |
| N1 | C2 | C8 | C3 | 174.6° | 179.8° |
| N1 | C2 | C8 | C7 | 174.9° | 179.7° |
| N1 | C2 | C3 | C4 | 168.9° | 179.7° |
| N1 | C2 | C3 | H2 | 11.1° | 0.2° |
| N5 | C8 | C2 | C7 | 175.2° | 180.0° |
| N5 | C8 | C2 | C3 | 174.8° | 180.0° |
| N5 | C8 | C7 | C6 | 170.4° | 180.0° |
| N5 | C8 | C7 | H7 | 9.6° | 0.0° |
| C8 | C2 | C3 | C4 | 4.4° | 0.1° |
| C2 | C8 | C7 | C6 | 3.4° | 0.0° |
| C8 | C2 | C3 | H2 | 175.6° | 180.0° |
| C2 | C8 | C7 | H7 | 176.7° | 180.0° |
| C8 | C2 | N1 | H8 | 179.5° | 179.8° |
| C3 | C2 | C8 | C7 | 0.3° | 0.0° |
| C2 | C3 | C4 | H2 | 180.0° | 179.9° |
| C2 | C3 | C4 | C6 | 6.2° | 0.1° |
| C2 | C3 | C4 | N2 | 173.5° | 180.0° |
| C3 | C2 | N1 | H8 | 6.6° | 0.0° |
| C8 | C7 | C6 | H7 | 180.0° | 180.0° |
| C8 | C7 | C6 | C4 | 1.6° | 0.0° |
| C8 | C7 | C6 | H1 | 178.4° | 180.0° |
| C3 | C4 | C6 | C7 | 3.2° | 0.0° |
| C3 | C4 | C6 | N2 | 179.7° | 180.0° |
| C3 | C4 | N2 | C5 | 170.0° | 38.0° |
| C3 | C4 | C6 | H1 | 176.8° | 180.0° |
| C3 | C4 | N2 | H6 | 10.0° | 142.0° |
| C7 | C6 | C4 | H1 | 180.0° | 180.0° |
| C7 | C6 | C4 | N2 | 176.5° | 180.0° |
| C6 | C4 | N2 | C5 | 9.7° | 142.0° |
| C6 | C4 | C3 | H2 | 173.8° | 180.0° |
| C6 | C4 | N2 | H6 | 170.2° | 38.0° |
| C4 | C6 | C7 | H7 | 178.4° | 180.0° |
| C4 | N2 | C5 | H6 | 180.0° | 180.0° |
| C4 | N2 | C5 | N4 | 13.4° | 5.7° |
| C4 | N2 | C5 | N3 | 175.9° | 174.3° |
| N2 | C4 | C6 | H1 | 3.5° | 0.0° |
| N2 | C4 | C3 | H2 | 6.4° | 0.1° |
| N2 | C5 | N4 | N3 | 170.3° | 180.0° |
| N2 | C5 | N4 | H3 | 170.2° | 180.0° |
| N2 | C5 | N3 | H4 | 170.5° | 175.0° |
| N2 | C5 | N3 | H5 | 9.5° | 5.1° |
| N4 | C5 | N3 | H4 | 0.0° | 5.0° |
| N4 | C5 | N3 | H5 | 180.0° | 174.9° |
| N4 | C5 | N2 | H6 | 166.6° | 174.3° |
| N3 | C5 | N4 | H3 | 0.0° | 0.0° |
| C5 | N3 | H4 | H5 | 180.0° | 179.9° |
| N3 | C5 | N2 | H6 | 4.1° | 5.7° |
| H1 | C6 | C7 | H7 | 1.6° | 0.0° |
| H10 | N | C | H11 | 58.1° | 120.0° |
| H10 | N | C | H12 | 61.9° | 120.0° |
| H10 | N | C | H13 | 178.1° | 0.0° |
| H11 | C | H12 | H13 | 120.0° | 120.0° |
