HX8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| O14 | C11 | sing | 1.36Å | 1.37Å | |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | O7 | sing | 1.36Å | 1.40Å | |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C8 | O7 | sing | 1.36Å | 1.40Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| O14 | H10 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.5° | 120.0° |
| C1 | C2 | C3 | 119.8° | 120.2° |
| C2 | C1 | H1 | 119.8° | 120.0° |
| C1 | C2 | H2 | 120.1° | 119.9° |
| C1 | C6 | C5 | 119.3° | 120.0° |
| C6 | C1 | H1 | 119.7° | 120.0° |
| C1 | C6 | H5 | 120.4° | 120.1° |
| C2 | C3 | C4 | 120.5° | 120.0° |
| C3 | C2 | H2 | 120.1° | 119.9° |
| C2 | C3 | H3 | 119.8° | 120.0° |
| C6 | C5 | C4 | 120.5° | 119.8° |
| C6 | C5 | O7 | 119.3° | 120.1° |
| C5 | C6 | H5 | 120.4° | 120.0° |
| O14 | C11 | C10 | 119.9° | 120.0° |
| O14 | C11 | C12 | 120.3° | 120.0° |
| C11 | O14 | H10 | 109.5° | 114.0° |
| C3 | C4 | C5 | 119.4° | 120.0° |
| C4 | C3 | H3 | 119.8° | 120.0° |
| C3 | C4 | H4 | 120.3° | 120.0° |
| C11 | C10 | C9 | 120.1° | 120.0° |
| C10 | C11 | C12 | 119.8° | 120.0° |
| C11 | C10 | H7 | 119.9° | 120.0° |
| C10 | C9 | C8 | 120.0° | 120.0° |
| C10 | C9 | H6 | 120.0° | 120.0° |
| C9 | C10 | H7 | 120.0° | 120.0° |
| C11 | C12 | C13 | 120.1° | 120.0° |
| C11 | C12 | H8 | 119.9° | 120.0° |
| C9 | C8 | C13 | 120.1° | 120.0° |
| C9 | C8 | O7 | 113.5° | 120.0° |
| C8 | C9 | H6 | 120.0° | 120.0° |
| C4 | C5 | O7 | 120.1° | 120.1° |
| C5 | C4 | H4 | 120.3° | 120.0° |
| C5 | O7 | C8 | 119.2° | 118.0° |
| C12 | C13 | C8 | 119.9° | 120.0° |
| C13 | C12 | H8 | 120.0° | 120.0° |
| C12 | C13 | H9 | 120.0° | 120.0° |
| C13 | C8 | O7 | 126.4° | 120.0° |
| C8 | C13 | H9 | 120.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C2 | C1 | C6 | C5 | 0.6° | 0.0° |
| C1 | C2 | C3 | C4 | 0.5° | 0.0° |
| C1 | C2 | C3 | H3 | 179.4° | 179.9° |
| C2 | C1 | C6 | H5 | 179.5° | 180.0° |
| C6 | C1 | C2 | C3 | 1.6° | 0.0° |
| C1 | C6 | C5 | H5 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 1.6° | 0.0° |
| C1 | C6 | C5 | O7 | 179.7° | 180.0° |
| C6 | C1 | C2 | H2 | 178.4° | 179.9° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 1.6° | 0.0° |
| C3 | C2 | C1 | H1 | 178.4° | 179.7° |
| C2 | C3 | C4 | H4 | 178.4° | 179.9° |
| C6 | C5 | C4 | C3 | 2.7° | 0.0° |
| C6 | C5 | C4 | O7 | 178.0° | 180.0° |
| C6 | C5 | O7 | C8 | 8.8° | 0.4° |
| C5 | C6 | C1 | H1 | 179.5° | 179.7° |
| C6 | C5 | C4 | H4 | 177.3° | 180.0° |
| O14 | C11 | C10 | C12 | 178.1° | 180.0° |
| O14 | C11 | C10 | C9 | 177.4° | 180.0° |
| O14 | C11 | C12 | C13 | 177.8° | 180.0° |
| O14 | C11 | C10 | H7 | 2.7° | 0.1° |
| O14 | C11 | C12 | H8 | 2.1° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | O7 | 179.3° | 180.0° |
| C4 | C3 | C2 | H2 | 179.5° | 179.9° |
| C11 | C10 | C9 | H7 | 180.0° | 179.9° |
| C11 | C10 | C9 | C8 | 0.3° | 0.1° |
| C10 | C11 | C12 | C13 | 0.2° | 0.0° |
| C11 | C10 | C9 | H6 | 179.7° | 180.0° |
| C10 | C11 | C12 | H8 | 179.8° | 180.0° |
| C10 | C11 | O14 | H10 | 180.0° | 90.0° |
| C9 | C10 | C11 | C12 | 0.8° | 0.1° |
| C10 | C9 | C8 | H6 | 180.0° | 180.0° |
| C10 | C9 | C8 | C13 | 0.6° | 0.0° |
| C10 | C9 | C8 | O7 | 178.4° | 179.7° |
| C11 | C12 | C13 | H8 | 180.0° | 180.0° |
| C11 | C12 | C13 | C8 | 0.7° | 0.1° |
| C12 | C11 | C10 | H7 | 179.2° | 180.0° |
| C11 | C12 | C13 | H9 | 179.3° | 179.8° |
| C12 | C11 | O14 | H10 | 1.9° | 90.0° |
| C9 | C8 | O7 | C5 | 84.7° | 90.0° |
| C9 | C8 | C13 | C12 | 1.1° | 0.1° |
| C9 | C8 | C13 | O7 | 178.9° | 179.7° |
| C8 | C9 | C10 | H7 | 179.7° | 180.0° |
| C9 | C8 | C13 | H9 | 178.9° | 179.8° |
| C4 | C5 | O7 | C8 | 173.2° | 179.6° |
| C5 | C4 | C3 | H3 | 178.4° | 179.9° |
| C4 | C5 | C6 | H5 | 178.3° | 180.0° |
| C5 | O7 | C8 | C13 | 94.2° | 90.3° |
| O7 | C5 | C4 | H4 | 0.7° | 0.0° |
| O7 | C5 | C6 | H5 | 0.3° | 0.0° |
| C12 | C13 | C8 | H9 | 180.0° | 179.8° |
| C12 | C13 | C8 | O7 | 177.8° | 179.8° |
| C13 | C8 | C9 | H6 | 179.4° | 180.0° |
| C8 | C13 | C12 | H8 | 179.3° | 179.9° |
| O7 | C8 | C9 | H6 | 1.6° | 0.3° |
| O7 | C8 | C13 | H9 | 2.2° | 0.1° |
| H1 | C1 | C2 | H2 | 1.6° | 0.4° |
| H1 | C1 | C6 | H5 | 0.5° | 0.3° |
| H2 | C2 | C3 | H3 | 0.5° | 0.0° |
| H3 | C3 | C4 | H4 | 1.6° | 0.0° |
| H6 | C9 | C10 | H7 | 0.3° | 0.1° |
| H8 | C12 | C13 | H9 | 0.7° | 0.2° |
