HFO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C9 | sing | 1.51Å | 1.49Å | |
| C9 | O10 | doub | 1.21Å | 1.22Å | |
| C9 | C4 | sing | 1.47Å | 1.49Å | |
| C3 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| O8 | C2 | sing | 1.36Å | 1.36Å | |
| C4 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | O7 | sing | 1.36Å | 1.36Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| O7 | H4 | sing | 0.97Å | 0.95Å | |
| O8 | H5 | sing | 0.97Å | 0.95Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C9 | O10 | 120.0° | 120.0° |
| C11 | C9 | C4 | 119.6° | 120.0° |
| C9 | C11 | H6 | 109.5° | 109.4° |
| C9 | C11 | H7 | 109.5° | 109.5° |
| C9 | C11 | H8 | 109.5° | 109.5° |
| O10 | C9 | C4 | 120.4° | 120.0° |
| C9 | C4 | C3 | 120.6° | 120.1° |
| C9 | C4 | C5 | 120.0° | 120.1° |
| C4 | C3 | C2 | 120.2° | 119.8° |
| C3 | C4 | C5 | 119.2° | 119.8° |
| C4 | C3 | H1 | 119.9° | 120.1° |
| C3 | C2 | O8 | 121.0° | 120.0° |
| C3 | C2 | C1 | 120.1° | 120.0° |
| C2 | C3 | H1 | 119.9° | 120.1° |
| O8 | C2 | C1 | 118.9° | 120.0° |
| C2 | O8 | H5 | 109.5° | 114.0° |
| C4 | C5 | C6 | 120.6° | 120.0° |
| C4 | C5 | H2 | 119.7° | 120.0° |
| C2 | C1 | C6 | 119.5° | 120.2° |
| C2 | C1 | O7 | 119.2° | 119.9° |
| C5 | C6 | C1 | 120.3° | 120.2° |
| C6 | C5 | H2 | 119.7° | 120.0° |
| C5 | C6 | H3 | 119.8° | 120.0° |
| C6 | C1 | O7 | 121.3° | 119.9° |
| C1 | C6 | H3 | 119.9° | 119.9° |
| C1 | O7 | H4 | 109.5° | 114.0° |
| H6 | C11 | H7 | 109.4° | 109.5° |
| H6 | C11 | H8 | 109.5° | 109.4° |
| H7 | C11 | H8 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C9 | O10 | C4 | 178.6° | 180.0° |
| C11 | C9 | C4 | C3 | 4.3° | 180.0° |
| C11 | C9 | C4 | C5 | 170.6° | 0.0° |
| C9 | C11 | H6 | H7 | 120.0° | 120.0° |
| C9 | C11 | H6 | H8 | 120.0° | 120.0° |
| C9 | C11 | H7 | H8 | 120.0° | 120.1° |
| O10 | C9 | C4 | C3 | 174.3° | 0.0° |
| O10 | C9 | C4 | C5 | 10.8° | 179.9° |
| O10 | C9 | C11 | H6 | 0.0° | 0.0° |
| O10 | C9 | C11 | H7 | 120.0° | 120.0° |
| O10 | C9 | C11 | H8 | 120.0° | 120.0° |
| C9 | C4 | C3 | C5 | 175.0° | 179.9° |
| C9 | C4 | C3 | C2 | 173.4° | 180.0° |
| C9 | C4 | C5 | C6 | 173.4° | 180.0° |
| C9 | C4 | C3 | H1 | 6.6° | 0.0° |
| C9 | C4 | C5 | H2 | 6.5° | 0.1° |
| C4 | C9 | C11 | H6 | 178.6° | 180.0° |
| C4 | C9 | C11 | H7 | 58.6° | 60.0° |
| C4 | C9 | C11 | H8 | 61.4° | 60.0° |
| C4 | C3 | C2 | H1 | 180.0° | 180.0° |
| C4 | C3 | C2 | O8 | 179.2° | 180.0° |
| C4 | C3 | C2 | C1 | 0.1° | 0.0° |
| C3 | C4 | C5 | C6 | 1.6° | 0.0° |
| C3 | C4 | C5 | H2 | 178.5° | 180.0° |
| C3 | C2 | O8 | C1 | 179.1° | 180.0° |
| C2 | C3 | C4 | C5 | 1.6° | 0.0° |
| C3 | C2 | C1 | C6 | 1.4° | 0.1° |
| C3 | C2 | C1 | O7 | 177.2° | 179.8° |
| C3 | C2 | O8 | H5 | 180.0° | 90.0° |
| O8 | C2 | C1 | C6 | 177.7° | 180.0° |
| O8 | C2 | C1 | O7 | 3.7° | 0.2° |
| O8 | C2 | C3 | H1 | 0.8° | 0.0° |
| C4 | C5 | C6 | H2 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.1° | 0.0° |
| C5 | C4 | C3 | H1 | 178.5° | 180.0° |
| C4 | C5 | C6 | H3 | 179.9° | 179.7° |
| C2 | C1 | C6 | C5 | 1.4° | 0.0° |
| C2 | C1 | C6 | O7 | 178.6° | 179.8° |
| C1 | C2 | C3 | H1 | 179.9° | 180.0° |
| C2 | C1 | C6 | H3 | 178.6° | 179.7° |
| C2 | C1 | O7 | H4 | 180.0° | 89.7° |
| C1 | C2 | O8 | H5 | 0.9° | 90.0° |
| C5 | C6 | C1 | H3 | 180.0° | 179.7° |
| C5 | C6 | C1 | O7 | 177.2° | 179.8° |
| C1 | C6 | C5 | H2 | 179.9° | 180.0° |
| C6 | C1 | O7 | H4 | 1.4° | 90.1° |
| O7 | C1 | C6 | H3 | 2.8° | 0.1° |
| H2 | C5 | C6 | H3 | 0.1° | 0.3° |
| H6 | C11 | H7 | H8 | 120.0° | 119.9° |
