8HH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | N3 | doub | 1.31Å | 1.38Å | Aromatic |
| C7 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| N3 | N2 | sing | 1.40Å | 1.36Å | Aromatic |
| C5 | N2 | sing | 1.37Å | 1.39Å | Aromatic |
| C5 | N1 | sing | 1.34Å | 1.33Å | Aromatic |
| N2 | C2 | sing | 1.37Å | 1.38Å | Aromatic |
| N1 | C4 | doub | 1.32Å | 1.33Å | Aromatic |
| C2 | N | sing | 1.38Å | 1.38Å | |
| C2 | C3 | doub | 1.37Å | 1.44Å | Aromatic |
| C4 | C3 | sing | 1.41Å | 1.40Å | Aromatic |
| C4 | C8 | sing | 1.48Å | 1.49Å | |
| N | C1 | sing | 1.47Å | 1.48Å | |
| C12 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | N4 | sing | 1.32Å | 1.34Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C | C1 | sing | 1.53Å | 1.49Å | |
| N4 | C11 | doub | 1.32Å | 1.34Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| N | H12 | sing | 0.97Å | 1.00Å | |
| C6 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C6 | N3 | 112.7° | 109.0° |
| C6 | C7 | C5 | 105.7° | 107.6° |
| C6 | C7 | H4 | 127.2° | 126.3° |
| C7 | C6 | H13 | 123.6° | 125.5° |
| C6 | N3 | N2 | 102.6° | 108.8° |
| N3 | C6 | H13 | 123.7° | 125.5° |
| C7 | C5 | N2 | 105.8° | 106.8° |
| C7 | C5 | N1 | 129.1° | 132.4° |
| C5 | C7 | H4 | 127.2° | 126.1° |
| N3 | N2 | C5 | 113.3° | 107.7° |
| N3 | N2 | C2 | 126.5° | 132.4° |
| N2 | C5 | N1 | 125.1° | 120.8° |
| C5 | N2 | C2 | 120.3° | 119.8° |
| C5 | N1 | C4 | 117.3° | 120.9° |
| N2 | C2 | N | 115.2° | 120.4° |
| N2 | C2 | C3 | 114.1° | 119.1° |
| N1 | C4 | C3 | 121.4° | 120.2° |
| N1 | C4 | C8 | 116.6° | 119.9° |
| N | C2 | C3 | 130.7° | 120.5° |
| C2 | N | C1 | 126.1° | 120.0° |
| C2 | N | H12 | 105.1° | 120.0° |
| C2 | C3 | C4 | 121.8° | 119.2° |
| C2 | C3 | H3 | 119.1° | 120.4° |
| C3 | C4 | C8 | 121.9° | 119.9° |
| C4 | C3 | H3 | 119.1° | 120.4° |
| C4 | C8 | C12 | 121.3° | 120.5° |
| C4 | C8 | C9 | 121.8° | 120.6° |
| N | C1 | C | 111.2° | 109.5° |
| N | C1 | H1 | 109.0° | 109.5° |
| N | C1 | H2 | 109.0° | 109.5° |
| C1 | N | H12 | 105.2° | 120.0° |
| C8 | C12 | N4 | 124.1° | 120.6° |
| C12 | C8 | C9 | 116.9° | 118.9° |
| C8 | C12 | H8 | 118.0° | 119.7° |
| C12 | N4 | C11 | 117.3° | 121.9° |
| N4 | C12 | H8 | 118.0° | 119.7° |
| C8 | C9 | C10 | 120.0° | 118.3° |
| C8 | C9 | H5 | 120.0° | 120.8° |
| C | C1 | H1 | 109.1° | 109.4° |
| C | C1 | H2 | 109.0° | 109.5° |
| C1 | C | H9 | 109.5° | 109.5° |
| C1 | C | H10 | 109.5° | 109.5° |
| C1 | C | H11 | 109.5° | 109.5° |
| N4 | C11 | C10 | 123.3° | 121.1° |
| N4 | C11 | H7 | 118.3° | 119.5° |
| C9 | C10 | C11 | 118.4° | 119.2° |
| C10 | C9 | H5 | 120.0° | 120.8° |
| C9 | C10 | H6 | 120.8° | 120.4° |
| C11 | C10 | H6 | 120.8° | 120.4° |
| C10 | C11 | H7 | 118.3° | 119.4° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H9 | C | H10 | 109.5° | 109.5° |
| H9 | C | H11 | 109.4° | 109.4° |
| H10 | C | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C6 | N3 | H13 | 180.0° | 179.9° |
| C6 | C7 | C5 | H4 | 180.0° | 180.0° |
| C7 | C6 | N3 | N2 | 0.2° | 0.0° |
| C6 | C7 | C5 | N2 | 0.7° | 0.0° |
| C6 | C7 | C5 | N1 | 177.9° | 180.0° |
| N3 | C6 | C7 | C5 | 0.6° | 0.0° |
| C6 | N3 | N2 | C5 | 0.3° | 0.0° |
| C6 | N3 | N2 | C2 | 179.9° | 180.0° |
| N3 | C6 | C7 | H4 | 179.4° | 180.0° |
| C7 | C5 | N2 | N3 | 0.7° | 0.0° |
| C7 | C5 | N2 | N1 | 178.7° | 180.0° |
| C7 | C5 | N2 | C2 | 179.7° | 180.0° |
| C7 | C5 | N1 | C4 | 179.0° | 179.7° |
| C5 | C7 | C6 | H13 | 179.5° | 180.0° |
| N3 | N2 | C5 | C2 | 179.6° | 179.9° |
| N3 | N2 | C5 | N1 | 178.0° | 180.0° |
| N3 | N2 | C2 | N | 1.7° | 0.0° |
| N3 | N2 | C2 | C3 | 178.3° | 179.8° |
| N2 | N3 | C6 | H13 | 179.9° | 179.9° |
| N2 | C5 | N1 | C4 | 0.6° | 0.3° |
| C5 | N2 | C2 | N | 178.8° | 180.0° |
| C5 | N2 | C2 | C3 | 1.2° | 0.3° |
| N2 | C5 | C7 | H4 | 179.3° | 180.0° |
| N1 | C5 | N2 | C2 | 1.6° | 0.0° |
| C5 | N1 | C4 | C3 | 0.6° | 0.3° |
| C5 | N1 | C4 | C8 | 178.9° | 179.9° |
| N1 | C5 | C7 | H4 | 2.1° | 0.0° |
| N2 | C2 | N | C3 | 180.0° | 179.8° |
| N2 | C2 | C3 | C4 | 0.2° | 0.2° |
| N2 | C2 | N | C1 | 179.4° | 179.7° |
| N2 | C2 | C3 | H3 | 179.9° | 179.7° |
| N2 | C2 | N | H12 | 58.4° | 0.2° |
| N1 | C4 | C3 | C2 | 0.8° | 0.1° |
| N1 | C4 | C3 | C8 | 179.4° | 179.6° |
| N1 | C4 | C8 | C12 | 0.4° | 179.7° |
| N1 | C4 | C8 | C9 | 179.8° | 0.0° |
| N1 | C4 | C3 | H3 | 179.2° | 180.0° |
| N | C2 | C3 | C4 | 179.9° | 180.0° |
| C2 | N | C1 | H12 | 122.2° | 180.0° |
| C2 | N | C1 | C | 111.0° | 180.0° |
| C2 | N | C1 | H1 | 128.7° | 60.0° |
| C2 | N | C1 | H2 | 9.3° | 60.0° |
| N | C2 | C3 | H3 | 0.1° | 0.1° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C8 | 178.6° | 179.7° |
| C3 | C2 | N | C1 | 0.6° | 0.0° |
| C3 | C2 | N | H12 | 121.6° | 180.0° |
| C3 | C4 | C8 | C12 | 179.9° | 0.7° |
| C3 | C4 | C8 | C9 | 0.3° | 179.7° |
| C4 | C8 | C12 | C9 | 179.8° | 179.7° |
| C4 | C8 | C12 | N4 | 180.0° | 179.7° |
| C4 | C8 | C9 | C10 | 179.9° | 179.7° |
| C8 | C4 | C3 | H3 | 1.4° | 0.4° |
| C4 | C8 | C9 | H5 | 0.1° | 0.3° |
| C4 | C8 | C12 | H8 | 0.0° | 0.3° |
| N | C1 | C | H1 | 120.2° | 120.0° |
| N | C1 | C | H2 | 120.2° | 120.0° |
| N | C1 | H1 | H2 | 119.2° | 120.0° |
| N | C1 | C | H9 | 180.0° | 60.0° |
| N | C1 | C | H10 | 60.0° | 180.0° |
| N | C1 | C | H11 | 60.0° | 60.0° |
| C8 | C12 | N4 | H8 | 180.0° | 180.0° |
| C8 | C12 | N4 | C11 | 0.0° | 0.1° |
| C12 | C8 | C9 | C10 | 0.3° | 0.0° |
| C12 | C8 | C9 | H5 | 179.7° | 179.9° |
| N4 | C12 | C8 | C9 | 0.2° | 0.0° |
| C12 | N4 | C11 | C10 | 0.1° | 0.1° |
| C12 | N4 | C11 | H7 | 179.9° | 180.0° |
| C8 | C9 | C10 | H5 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.3° | 0.0° |
| C8 | C9 | C10 | H6 | 179.7° | 180.0° |
| C9 | C8 | C12 | H8 | 179.8° | 180.0° |
| C | C1 | H1 | H2 | 119.2° | 120.0° |
| C1 | C | H9 | H10 | 120.0° | 120.0° |
| C1 | C | H9 | H11 | 120.0° | 120.0° |
| C1 | C | H10 | H11 | 120.0° | 120.1° |
| C | C1 | N | H12 | 11.2° | 0.0° |
| N4 | C11 | C10 | C9 | 0.0° | 0.0° |
| N4 | C11 | C10 | H7 | 180.0° | 179.9° |
| N4 | C11 | C10 | H6 | 180.0° | 180.0° |
| C11 | N4 | C12 | H8 | 180.0° | 180.0° |
| C9 | C10 | C11 | H6 | 180.0° | 180.0° |
| C9 | C10 | C11 | H7 | 180.0° | 180.0° |
| C11 | C10 | C9 | H5 | 179.8° | 179.9° |
| H1 | C1 | C | H9 | 59.7° | 180.0° |
| H1 | C1 | C | H10 | 179.8° | 60.0° |
| H1 | C1 | C | H11 | 60.2° | 60.0° |
| H1 | C1 | N | H12 | 109.1° | 119.9° |
| H2 | C1 | C | H9 | 59.8° | 60.0° |
| H2 | C1 | C | H10 | 60.2° | 60.0° |
| H2 | C1 | C | H11 | 179.7° | 180.0° |
| H2 | C1 | N | H12 | 131.5° | 120.0° |
| H4 | C7 | C6 | H13 | 0.5° | 0.1° |
| H5 | C9 | C10 | H6 | 0.3° | 0.0° |
| H6 | C10 | C11 | H7 | 0.0° | 0.1° |
| H9 | C | H10 | H11 | 119.9° | 119.9° |
