FEH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C6 | doub | 1.38Å | 1.44Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.44Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.44Å | Aromatic |
| C8 | C2 | doub | 1.38Å | 1.45Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.44Å | Aromatic |
| C2 | C4 | sing | 1.38Å | 1.45Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.41Å | |
| O1 | C1 | sing | 1.43Å | 1.43Å | |
| C1 | C3 | sing | 1.53Å | 1.55Å | |
| C3 | O2 | sing | 1.43Å | 1.43Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| O1 | H7 | sing | 0.97Å | 0.95Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| O2 | H10 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C7 | C8 | 119.8° | 120.0° |
| C7 | C6 | C5 | 120.8° | 120.0° |
| C7 | C6 | H3 | 119.6° | 120.0° |
| C6 | C7 | H4 | 120.1° | 120.0° |
| C7 | C8 | C2 | 120.0° | 120.0° |
| C8 | C7 | H4 | 120.1° | 120.0° |
| C7 | C8 | H5 | 120.0° | 120.0° |
| C6 | C5 | C4 | 119.5° | 120.0° |
| C6 | C5 | H2 | 120.2° | 120.0° |
| C5 | C6 | H3 | 119.6° | 120.0° |
| C8 | C2 | C4 | 119.6° | 120.1° |
| C8 | C2 | C1 | 116.7° | 120.0° |
| C2 | C8 | H5 | 120.0° | 120.0° |
| C5 | C4 | C2 | 120.1° | 119.9° |
| C5 | C4 | H1 | 119.9° | 120.0° |
| C4 | C5 | H2 | 120.2° | 120.0° |
| C4 | C2 | C1 | 123.6° | 120.0° |
| C2 | C4 | H1 | 119.9° | 120.0° |
| C2 | C1 | O1 | 97.9° | 109.4° |
| C2 | C1 | C3 | 118.3° | 109.5° |
| C2 | C1 | H6 | 109.6° | 109.4° |
| O1 | C1 | C3 | 113.5° | 109.5° |
| O1 | C1 | H6 | 109.3° | 109.5° |
| C1 | O1 | H7 | 109.5° | 114.0° |
| C1 | C3 | O2 | 126.3° | 109.5° |
| C3 | C1 | H6 | 107.9° | 109.5° |
| C1 | C3 | H8 | 105.1° | 109.5° |
| C1 | C3 | H9 | 105.1° | 109.5° |
| O2 | C3 | H8 | 105.1° | 109.5° |
| O2 | C3 | H9 | 105.1° | 109.5° |
| C3 | O2 | H10 | 109.5° | 114.1° |
| H8 | C3 | H9 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C7 | C8 | H4 | 180.0° | 180.0° |
| C7 | C6 | C5 | H3 | 180.0° | 180.0° |
| C6 | C7 | C8 | C2 | 0.1° | 0.3° |
| C7 | C6 | C5 | C4 | 0.0° | 0.0° |
| C7 | C6 | C5 | H2 | 180.0° | 180.0° |
| C6 | C7 | C8 | H5 | 179.9° | 180.0° |
| C8 | C7 | C6 | C5 | 0.0° | 0.0° |
| C7 | C8 | C2 | H5 | 180.0° | 179.7° |
| C7 | C8 | C2 | C4 | 0.2° | 0.6° |
| C7 | C8 | C2 | C1 | 180.0° | 180.0° |
| C8 | C7 | C6 | H3 | 180.0° | 180.0° |
| C6 | C5 | C4 | H2 | 180.0° | 179.9° |
| C6 | C5 | C4 | C2 | 0.1° | 0.4° |
| C6 | C5 | C4 | H1 | 179.9° | 180.0° |
| C5 | C6 | C7 | H4 | 180.0° | 180.0° |
| C8 | C2 | C4 | C5 | 0.2° | 0.6° |
| C8 | C2 | C4 | C1 | 179.8° | 179.4° |
| C8 | C2 | C1 | O1 | 114.5° | 145.0° |
| C8 | C2 | C1 | C3 | 123.5° | 95.0° |
| C8 | C2 | C4 | H1 | 179.8° | 179.7° |
| C2 | C8 | C7 | H4 | 180.0° | 179.7° |
| C8 | C2 | C1 | H6 | 0.7° | 25.1° |
| C5 | C4 | C2 | H1 | 180.0° | 179.6° |
| C5 | C4 | C2 | C1 | 180.0° | 180.0° |
| C4 | C5 | C6 | H3 | 180.0° | 180.0° |
| C4 | C2 | C1 | O1 | 65.7° | 35.6° |
| C4 | C2 | C1 | C3 | 56.4° | 84.4° |
| C2 | C4 | C5 | H2 | 179.9° | 179.7° |
| C4 | C2 | C8 | H5 | 179.8° | 179.7° |
| C4 | C2 | C1 | H6 | 179.5° | 155.6° |
| C2 | C1 | O1 | C3 | 125.6° | 120.0° |
| C2 | C1 | O1 | H6 | 114.0° | 119.9° |
| C2 | C1 | C3 | H6 | 125.0° | 120.0° |
| C2 | C1 | C3 | O2 | 157.9° | 175.0° |
| C1 | C2 | C4 | H1 | 0.0° | 0.4° |
| C1 | C2 | C8 | H5 | 0.0° | 0.3° |
| C2 | C1 | O1 | H7 | 180.0° | 60.1° |
| C2 | C1 | C3 | H8 | 79.9° | 65.0° |
| C2 | C1 | C3 | H9 | 35.6° | 55.0° |
| O1 | C1 | C3 | H6 | 121.2° | 120.0° |
| O1 | C1 | C3 | O2 | 88.4° | 65.0° |
| O1 | C1 | C3 | H8 | 33.9° | 55.0° |
| O1 | C1 | C3 | H9 | 149.4° | 175.0° |
| C1 | C3 | O2 | H8 | 122.3° | 120.0° |
| C1 | C3 | O2 | H9 | 122.3° | 120.0° |
| C3 | C1 | O1 | H7 | 54.4° | 59.9° |
| C1 | C3 | H8 | H9 | 112.4° | 120.0° |
| C1 | C3 | O2 | H10 | 180.0° | 180.0° |
| O2 | C3 | C1 | H6 | 32.9° | 55.0° |
| O2 | C3 | H8 | H9 | 112.4° | 120.0° |
| H1 | C4 | C5 | H2 | 0.1° | 0.1° |
| H2 | C5 | C6 | H3 | 0.0° | 0.1° |
| H3 | C6 | C7 | H4 | 0.1° | 0.0° |
| H4 | C7 | C8 | H5 | 0.0° | 0.0° |
| H6 | C1 | O1 | H7 | 66.0° | 180.0° |
| H6 | C1 | C3 | H8 | 155.1° | 175.0° |
| H6 | C1 | C3 | H9 | 89.4° | 65.0° |
| H8 | C3 | O2 | H10 | 57.8° | 60.0° |
| H9 | C3 | O2 | H10 | 57.7° | 60.0° |
