HX4
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 | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C7 | sing | 1.48Å | 1.47Å | |
| C11 | C7 | doub | 1.37Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.42Å | Aromatic |
| C7 | N8 | sing | 1.36Å | 1.35Å | Aromatic |
| C10 | N12 | sing | 1.40Å | 1.33Å | |
| C10 | N9 | doub | 1.31Å | 1.31Å | Aromatic |
| N8 | N9 | sing | 1.40Å | 1.36Å | Aromatic |
| 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 | |
| N8 | H6 | sing | 0.97Å | 1.00Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| N12 | H8 | sing | 0.97Å | 1.00Å | |
| N12 | H9 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.5° | 120.1° |
| C1 | C2 | C3 | 119.7° | 120.3° |
| C2 | C1 | H1 | 119.7° | 120.0° |
| C1 | C2 | H2 | 120.1° | 119.8° |
| C1 | C6 | C5 | 120.3° | 119.9° |
| C6 | C1 | H1 | 119.7° | 119.9° |
| C1 | C6 | H5 | 119.8° | 120.1° |
| C2 | C3 | C4 | 120.3° | 120.1° |
| C3 | C2 | H2 | 120.1° | 119.8° |
| C2 | C3 | H3 | 119.9° | 119.9° |
| C6 | C5 | C4 | 118.6° | 119.7° |
| C6 | C5 | C7 | 120.8° | 120.2° |
| C5 | C6 | H5 | 119.9° | 120.1° |
| C3 | C4 | C5 | 120.6° | 119.9° |
| C4 | C3 | H3 | 119.9° | 119.9° |
| C3 | C4 | H4 | 119.7° | 120.1° |
| C4 | C5 | C7 | 120.6° | 120.1° |
| C5 | C4 | H4 | 119.7° | 120.1° |
| C5 | C7 | C11 | 130.9° | 126.2° |
| C5 | C7 | N8 | 122.9° | 126.3° |
| C7 | C11 | C10 | 104.2° | 107.8° |
| C11 | C7 | N8 | 106.1° | 107.4° |
| C7 | C11 | H7 | 127.9° | 126.1° |
| C11 | C10 | N12 | 126.4° | 125.8° |
| C11 | C10 | N9 | 112.2° | 108.4° |
| C10 | C11 | H7 | 127.9° | 126.1° |
| C7 | N8 | N9 | 112.9° | 107.9° |
| C7 | N8 | H6 | 123.6° | 126.1° |
| N12 | C10 | N9 | 121.4° | 125.8° |
| C10 | N12 | H8 | 109.5° | 120.0° |
| C10 | N12 | H9 | 109.4° | 120.0° |
| C10 | N9 | N8 | 104.6° | 108.5° |
| N9 | N8 | H6 | 123.6° | 126.1° |
| H8 | N12 | H9 | 109.5° | 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° | 180.0° |
| C2 | C1 | C6 | C5 | 0.2° | 0.0° |
| C1 | C2 | C3 | C4 | 0.4° | 0.0° |
| C1 | C2 | C3 | H3 | 179.6° | 180.0° |
| C2 | C1 | C6 | H5 | 179.7° | 180.0° |
| C6 | C1 | C2 | C3 | 0.7° | 0.0° |
| C1 | C6 | C5 | H5 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 0.5° | 0.0° |
| C1 | C6 | C5 | C7 | 179.8° | 180.0° |
| C6 | C1 | C2 | H2 | 179.3° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.3° | 0.0° |
| C3 | C2 | C1 | H1 | 179.3° | 179.7° |
| C2 | C3 | C4 | H4 | 179.7° | 180.0° |
| C6 | C5 | C4 | C3 | 0.8° | 0.0° |
| C6 | C5 | C4 | C7 | 179.7° | 180.0° |
| C6 | C5 | C7 | C11 | 9.9° | 0.3° |
| C6 | C5 | C7 | N8 | 175.0° | 180.0° |
| C5 | C6 | C1 | H1 | 179.7° | 179.8° |
| C6 | C5 | C4 | H4 | 179.2° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C7 | 179.5° | 180.0° |
| C4 | C3 | C2 | H2 | 179.6° | 179.9° |
| C4 | C5 | C7 | C11 | 170.4° | 179.7° |
| C4 | C5 | C7 | N8 | 4.7° | 0.0° |
| C5 | C4 | C3 | H3 | 179.7° | 180.0° |
| C4 | C5 | C6 | H5 | 179.5° | 180.0° |
| C5 | C7 | C11 | N8 | 175.7° | 179.8° |
| C5 | C7 | C11 | C10 | 175.5° | 179.8° |
| C5 | C7 | N8 | N9 | 175.8° | 180.0° |
| C7 | C5 | C4 | H4 | 0.5° | 0.0° |
| C7 | C5 | C6 | H5 | 0.2° | 0.0° |
| C5 | C7 | N8 | H6 | 4.2° | 0.0° |
| C5 | C7 | C11 | H7 | 4.5° | 0.0° |
| C7 | C11 | C10 | H7 | 180.0° | 179.9° |
| C7 | C11 | C10 | N12 | 179.7° | 179.8° |
| C7 | C11 | C10 | N9 | 0.0° | 0.4° |
| C11 | C7 | N8 | N9 | 0.4° | 0.2° |
| C11 | C7 | N8 | H6 | 179.7° | 179.8° |
| C10 | C11 | C7 | N8 | 0.2° | 0.4° |
| C11 | C10 | N12 | N9 | 179.6° | 179.7° |
| C11 | C10 | N9 | N8 | 0.2° | 0.3° |
| C11 | C10 | N12 | H8 | 179.6° | 179.7° |
| C11 | C10 | N12 | H9 | 60.3° | 0.3° |
| C7 | N8 | N9 | C10 | 0.4° | 0.0° |
| C7 | N8 | N9 | H6 | 180.0° | 180.0° |
| N8 | C7 | C11 | H7 | 179.8° | 179.8° |
| N12 | C10 | N9 | N8 | 179.9° | 180.0° |
| N12 | C10 | C11 | H7 | 0.3° | 0.0° |
| C10 | N12 | H8 | H9 | 120.0° | 180.0° |
| C10 | N9 | N8 | H6 | 179.7° | 180.0° |
| N9 | C10 | C11 | H7 | 180.0° | 179.7° |
| N9 | C10 | N12 | H8 | 0.0° | 0.0° |
| N9 | C10 | N12 | H9 | 120.0° | 180.0° |
| H1 | C1 | C2 | H2 | 0.7° | 0.3° |
| H1 | C1 | C6 | H5 | 0.3° | 0.3° |
| H2 | C2 | C3 | H3 | 0.5° | 0.0° |
| H3 | C3 | C4 | H4 | 0.3° | 0.0° |
