6H9
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 | N4 | doub | 1.31Å | 1.35Å | Aromatic |
| N1 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| N4 | C8 | sing | 1.36Å | 1.38Å | Aromatic |
| C2 | C8 | doub | 1.41Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.37Å | 1.38Å | Aromatic |
| C7 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.48Å | 1.49Å | |
| C6 | O | doub | 1.22Å | 1.23Å | |
| C6 | N2 | sing | 1.35Å | 1.34Å | |
| N2 | N3 | sing | 1.37Å | 1.41Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| N2 | H3 | sing | 0.97Å | 1.00Å | |
| N3 | H4 | sing | 1.01Å | 1.00Å | |
| N3 | H5 | sing | 1.01Å | 1.00Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| N1 | H7 | sing | 0.97Å | 1.00Å | |
| N | H9 | sing | 0.97Å | 1.00Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N | C1 | 123.5° | 120.0° |
| C | N | H9 | 105.9° | 120.0° |
| N | C | H10 | 109.5° | 109.5° |
| N | C | H11 | 109.5° | 109.5° |
| N | C | H12 | 109.4° | 109.5° |
| N | C1 | N1 | 124.5° | 125.0° |
| N | C1 | N4 | 121.7° | 125.0° |
| C1 | N | H9 | 105.9° | 120.0° |
| N1 | C1 | N4 | 113.8° | 109.9° |
| C1 | N1 | C2 | 104.2° | 107.3° |
| C1 | N1 | H7 | 127.9° | 126.4° |
| C1 | N4 | C8 | 106.7° | 109.5° |
| N1 | C2 | C8 | 109.8° | 106.1° |
| N1 | C2 | C3 | 130.4° | 133.7° |
| C2 | N1 | H7 | 127.9° | 126.3° |
| N4 | C8 | C2 | 105.5° | 107.1° |
| N4 | C8 | C7 | 132.9° | 133.3° |
| C8 | C2 | C3 | 119.8° | 120.1° |
| C2 | C8 | C7 | 121.6° | 119.6° |
| C2 | C3 | C4 | 118.9° | 120.2° |
| C2 | C3 | H1 | 120.5° | 119.9° |
| C8 | C7 | C5 | 118.5° | 119.5° |
| C8 | C7 | H6 | 120.8° | 120.3° |
| C3 | C4 | C5 | 121.1° | 120.4° |
| C4 | C3 | H1 | 120.5° | 119.9° |
| C3 | C4 | H2 | 119.4° | 119.8° |
| C7 | C5 | C4 | 120.1° | 120.2° |
| C7 | C5 | C6 | 119.7° | 119.9° |
| C5 | C7 | H6 | 120.7° | 120.2° |
| C4 | C5 | C6 | 120.1° | 119.9° |
| C5 | C4 | H2 | 119.4° | 119.8° |
| C5 | C6 | O | 121.4° | 120.0° |
| C5 | C6 | N2 | 116.1° | 120.0° |
| O | C6 | N2 | 122.5° | 120.0° |
| C6 | N2 | N3 | 122.3° | 120.0° |
| C6 | N2 | H3 | 118.9° | 120.0° |
| N3 | N2 | H3 | 118.9° | 120.0° |
| N2 | N3 | H4 | 109.5° | 111.1° |
| N2 | N3 | H5 | 109.5° | 111.0° |
| H4 | N3 | H5 | 109.5° | 110.9° |
| H10 | C | H11 | 109.5° | 109.4° |
| H10 | C | H12 | 109.5° | 109.5° |
| H11 | C | H12 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N | C1 | H9 | 121.9° | 179.9° |
| C | N | C1 | N1 | 0.0° | 0.0° |
| C | N | C1 | N4 | 179.9° | 179.7° |
| N | C | H10 | H11 | 120.0° | 120.0° |
| N | C | H10 | H12 | 120.0° | 120.1° |
| N | C | H11 | H12 | 120.0° | 120.0° |
| N | C1 | N1 | N4 | 179.9° | 179.8° |
| N | C1 | N1 | C2 | 179.8° | 179.7° |
| N | C1 | N4 | C8 | 179.9° | 179.7° |
| N | C1 | N1 | H7 | 0.2° | 0.3° |
| C1 | N | C | H10 | 180.0° | 60.0° |
| C1 | N | C | H11 | 60.0° | 60.0° |
| C1 | N | C | H12 | 60.0° | 180.0° |
| C1 | N1 | C2 | H7 | 180.0° | 180.0° |
| N1 | C1 | N4 | C8 | 0.2° | 0.0° |
| C1 | N1 | C2 | C8 | 0.5° | 0.0° |
| C1 | N1 | C2 | C3 | 179.7° | 180.0° |
| N1 | C1 | N | H9 | 121.9° | 180.0° |
| N4 | C1 | N1 | C2 | 0.2° | 0.0° |
| C1 | N4 | C8 | C2 | 0.5° | 0.0° |
| C1 | N4 | C8 | C7 | 178.9° | 180.0° |
| N4 | C1 | N1 | H7 | 179.9° | 180.0° |
| N4 | C1 | N | H9 | 58.0° | 0.3° |
| N1 | C2 | C8 | N4 | 0.6° | 0.0° |
| N1 | C2 | C8 | C3 | 179.9° | 180.0° |
| N1 | C2 | C8 | C7 | 178.8° | 180.0° |
| N1 | C2 | C3 | C4 | 178.7° | 180.0° |
| N1 | C2 | C3 | H1 | 1.3° | 0.0° |
| N4 | C8 | C2 | C7 | 179.4° | 180.0° |
| N4 | C8 | C2 | C3 | 179.5° | 180.0° |
| N4 | C8 | C7 | C5 | 179.0° | 180.0° |
| N4 | C8 | C7 | H6 | 1.0° | 0.0° |
| C8 | C2 | C3 | C4 | 1.1° | 0.1° |
| C2 | C8 | C7 | C5 | 0.2° | 0.0° |
| C8 | C2 | C3 | H1 | 178.9° | 180.0° |
| C2 | C8 | C7 | H6 | 179.8° | 180.0° |
| C8 | C2 | N1 | H7 | 179.5° | 180.0° |
| C3 | C2 | C8 | C7 | 1.0° | 0.0° |
| C2 | C3 | C4 | H1 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.0° | 0.1° |
| C2 | C3 | C4 | H2 | 180.0° | 180.0° |
| C3 | C2 | N1 | H7 | 0.3° | 0.0° |
| C8 | C7 | C5 | H6 | 180.0° | 180.0° |
| C8 | C7 | C5 | C4 | 1.3° | 0.0° |
| C8 | C7 | C5 | C6 | 175.9° | 179.9° |
| C3 | C4 | C5 | C7 | 1.2° | 0.1° |
| C3 | C4 | C5 | H2 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 175.9° | 179.9° |
| C7 | C5 | C4 | C6 | 177.2° | 180.0° |
| C7 | C5 | C6 | O | 9.9° | 0.0° |
| C7 | C5 | C6 | N2 | 169.2° | 179.9° |
| C7 | C5 | C4 | H2 | 178.7° | 180.0° |
| C4 | C5 | C6 | O | 172.9° | 180.0° |
| C4 | C5 | C6 | N2 | 8.0° | 0.1° |
| C5 | C4 | C3 | H1 | 180.0° | 180.0° |
| C4 | C5 | C7 | H6 | 178.7° | 180.0° |
| C5 | C6 | O | N2 | 179.0° | 179.9° |
| C5 | C6 | N2 | N3 | 179.3° | 180.0° |
| C6 | C5 | C4 | H2 | 4.1° | 0.0° |
| C5 | C6 | N2 | H3 | 0.7° | 0.1° |
| C6 | C5 | C7 | H6 | 4.1° | 0.1° |
| O | C6 | N2 | N3 | 1.6° | 0.1° |
| O | C6 | N2 | H3 | 178.4° | 180.0° |
| C6 | N2 | N3 | H3 | 180.0° | 180.0° |
| C6 | N2 | N3 | H4 | 180.0° | 56.0° |
| C6 | N2 | N3 | H5 | 60.0° | 179.9° |
| N2 | N3 | H4 | H5 | 120.0° | 124.0° |
| H1 | C3 | C4 | H2 | 0.0° | 0.0° |
| H3 | N2 | N3 | H4 | 0.0° | 123.9° |
| H3 | N2 | N3 | H5 | 120.0° | 0.0° |
| H9 | N | C | H10 | 58.0° | 120.0° |
| H9 | N | C | H11 | 61.9° | 120.0° |
| H9 | N | C | H12 | 178.1° | 0.1° |
| H10 | C | H11 | H12 | 120.0° | 120.0° |
