8DN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C11 | sing | 1.51Å | 1.48Å | |
| C11 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C14 | sing | 1.51Å | 1.49Å | |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | N5 | sing | 1.40Å | 1.40Å | |
| N5 | N4 | sing | 1.29Å | 1.34Å | Aromatic |
| N5 | C6 | sing | 1.36Å | 1.36Å | Aromatic |
| N4 | N3 | doub | 1.29Å | 1.33Å | Aromatic |
| C6 | C2 | doub | 1.35Å | 1.37Å | Aromatic |
| N3 | C2 | sing | 1.34Å | 1.37Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.47Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C11 | C10 | 120.2° | 119.9° |
| C13 | C11 | C12 | 120.1° | 120.0° |
| C11 | C13 | H8 | 109.5° | 109.5° |
| C11 | C13 | H9 | 109.5° | 109.5° |
| C11 | C13 | H10 | 109.5° | 109.5° |
| C10 | C11 | C12 | 119.8° | 120.1° |
| C11 | C10 | C9 | 120.6° | 120.1° |
| C11 | C10 | H6 | 119.7° | 120.0° |
| C11 | C12 | C7 | 119.4° | 119.9° |
| C11 | C12 | H7 | 120.3° | 120.0° |
| C10 | C9 | C14 | 122.7° | 120.0° |
| C10 | C9 | C8 | 119.1° | 120.0° |
| C9 | C10 | H6 | 119.7° | 119.9° |
| C12 | C7 | C8 | 120.5° | 119.9° |
| C12 | C7 | N5 | 120.2° | 120.1° |
| C7 | C12 | H7 | 120.3° | 120.1° |
| C14 | C9 | C8 | 118.2° | 120.0° |
| C9 | C14 | H11 | 109.5° | 109.5° |
| C9 | C14 | H12 | 109.5° | 109.5° |
| C9 | C14 | H13 | 109.5° | 109.4° |
| C9 | C8 | C7 | 120.6° | 120.0° |
| C9 | C8 | H5 | 119.7° | 120.0° |
| C8 | C7 | N5 | 119.3° | 120.1° |
| C7 | C8 | H5 | 119.7° | 120.0° |
| C7 | N5 | N4 | 121.5° | 126.0° |
| C7 | N5 | C6 | 126.3° | 126.0° |
| N4 | N5 | C6 | 111.2° | 108.0° |
| N5 | N4 | N3 | 107.9° | 110.3° |
| N5 | C6 | C2 | 103.7° | 106.1° |
| N5 | C6 | H4 | 128.1° | 127.0° |
| N4 | N3 | C2 | 107.5° | 109.1° |
| C6 | C2 | N3 | 109.6° | 106.5° |
| C6 | C2 | C1 | 128.3° | 126.8° |
| C2 | C6 | H4 | 128.1° | 126.9° |
| N3 | C2 | C1 | 121.9° | 126.8° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H8 | C13 | H9 | 109.5° | 109.5° |
| H8 | C13 | H10 | 109.4° | 109.5° |
| H9 | C13 | H10 | 109.5° | 109.5° |
| H11 | C14 | H12 | 109.5° | 109.5° |
| H11 | C14 | H13 | 109.5° | 109.5° |
| H12 | C14 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C11 | C10 | C12 | 179.6° | 179.8° |
| C13 | C11 | C10 | C9 | 179.7° | 180.0° |
| C13 | C11 | C12 | C7 | 179.4° | 179.7° |
| C13 | C11 | C10 | H6 | 0.3° | 0.0° |
| C13 | C11 | C12 | H7 | 0.7° | 0.2° |
| C11 | C13 | H8 | H9 | 120.0° | 120.0° |
| C11 | C13 | H8 | H10 | 120.0° | 120.0° |
| C11 | C13 | H9 | H10 | 120.0° | 120.0° |
| C11 | C10 | C9 | H6 | 180.0° | 180.0° |
| C10 | C11 | C12 | C7 | 0.2° | 0.5° |
| C11 | C10 | C9 | C14 | 178.0° | 180.0° |
| C11 | C10 | C9 | C8 | 0.0° | 0.0° |
| C10 | C11 | C12 | H7 | 179.8° | 180.0° |
| C10 | C11 | C13 | H8 | 90.2° | 90.0° |
| C10 | C11 | C13 | H9 | 149.8° | 150.0° |
| C10 | C11 | C13 | H10 | 29.8° | 30.0° |
| C12 | C11 | C10 | C9 | 0.7° | 0.2° |
| C11 | C12 | C7 | H7 | 180.0° | 179.5° |
| C11 | C12 | C7 | C8 | 1.9° | 0.6° |
| C11 | C12 | C7 | N5 | 178.6° | 179.8° |
| C12 | C11 | C10 | H6 | 179.3° | 179.8° |
| C12 | C11 | C13 | H8 | 90.2° | 89.8° |
| C12 | C11 | C13 | H9 | 29.8° | 30.2° |
| C12 | C11 | C13 | H10 | 149.8° | 150.2° |
| C10 | C9 | C14 | C8 | 178.0° | 180.0° |
| C10 | C9 | C8 | C7 | 1.8° | 0.0° |
| C10 | C9 | C8 | H5 | 178.2° | 179.9° |
| C10 | C9 | C14 | H11 | 88.9° | 90.0° |
| C10 | C9 | C14 | H12 | 151.1° | 30.0° |
| C10 | C9 | C14 | H13 | 31.1° | 150.0° |
| C12 | C7 | C8 | C9 | 2.7° | 0.3° |
| C12 | C7 | C8 | N5 | 179.5° | 179.7° |
| C12 | C7 | N5 | N4 | 154.2° | 179.7° |
| C12 | C7 | N5 | C6 | 38.0° | 0.3° |
| C12 | C7 | C8 | H5 | 177.3° | 179.8° |
| C14 | C9 | C8 | C7 | 176.3° | 180.0° |
| C14 | C9 | C8 | H5 | 3.7° | 0.1° |
| C14 | C9 | C10 | H6 | 2.0° | 0.0° |
| C9 | C14 | H11 | H12 | 120.0° | 120.0° |
| C9 | C14 | H11 | H13 | 120.0° | 120.0° |
| C9 | C14 | H12 | H13 | 120.0° | 120.0° |
| C9 | C8 | C7 | H5 | 180.0° | 179.9° |
| C9 | C8 | C7 | N5 | 177.8° | 180.0° |
| C8 | C9 | C10 | H6 | 180.0° | 180.0° |
| C8 | C9 | C14 | H11 | 89.1° | 90.0° |
| C8 | C9 | C14 | H12 | 30.9° | 150.0° |
| C8 | C9 | C14 | H13 | 150.9° | 30.0° |
| C8 | C7 | N5 | N4 | 25.3° | 0.0° |
| C8 | C7 | N5 | C6 | 142.5° | 180.0° |
| C8 | C7 | C12 | H7 | 178.0° | 180.0° |
| C7 | N5 | N4 | C6 | 169.5° | 180.0° |
| C7 | N5 | N4 | N3 | 171.1° | 180.0° |
| C7 | N5 | C6 | C2 | 170.2° | 179.9° |
| C7 | N5 | C6 | H4 | 9.9° | 0.1° |
| N5 | C7 | C8 | H5 | 2.2° | 0.1° |
| N5 | C7 | C12 | H7 | 1.4° | 0.3° |
| N4 | N5 | C6 | C2 | 1.3° | 0.2° |
| N5 | N4 | N3 | C2 | 1.2° | 0.2° |
| N4 | N5 | C6 | H4 | 178.7° | 179.8° |
| C6 | N5 | N4 | N3 | 1.6° | 0.0° |
| N5 | C6 | C2 | H4 | 180.0° | 180.0° |
| N5 | C6 | C2 | N3 | 0.5° | 0.3° |
| N5 | C6 | C2 | C1 | 176.8° | 180.0° |
| N4 | N3 | C2 | C6 | 0.4° | 0.3° |
| N4 | N3 | C2 | C1 | 176.2° | 180.0° |
| C6 | C2 | N3 | C1 | 176.5° | 179.7° |
| C6 | C2 | C1 | H1 | 175.8° | 90.0° |
| C6 | C2 | C1 | H2 | 55.9° | 150.0° |
| C6 | C2 | C1 | H3 | 64.2° | 30.0° |
| N3 | C2 | C1 | H1 | 0.0° | 90.3° |
| N3 | C2 | C1 | H2 | 120.0° | 29.6° |
| N3 | C2 | C1 | H3 | 120.0° | 149.7° |
| N3 | C2 | C6 | H4 | 179.5° | 179.7° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | C6 | H4 | 3.2° | 0.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H8 | C13 | H9 | H10 | 120.0° | 120.0° |
| H11 | C14 | H12 | H13 | 120.0° | 120.0° |
