HQE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| O6 | C6 | sing | 1.36Å | 1.41Å | |
| C4 | C3 | sing | 1.39Å | 1.43Å | Aromatic |
| C6 | C1 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | O3 | sing | 1.36Å | 1.41Å | |
| C3 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.44Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| O3 | H3 | sing | 0.97Å | 0.95Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| O6 | H6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C5 | C6 | 118.0° | 120.0° |
| C5 | C4 | C3 | 123.2° | 120.0° |
| C5 | C4 | H4 | 118.4° | 120.0° |
| C4 | C5 | H5 | 121.0° | 120.0° |
| C5 | C6 | O6 | 120.2° | 120.0° |
| C5 | C6 | C1 | 119.8° | 120.0° |
| C6 | C5 | H5 | 121.0° | 120.0° |
| O6 | C6 | C1 | 120.1° | 120.0° |
| C6 | O6 | H6 | 109.5° | 114.0° |
| C4 | C3 | O3 | 121.3° | 120.0° |
| C4 | C3 | C2 | 118.6° | 120.0° |
| C3 | C4 | H4 | 118.4° | 120.0° |
| C6 | C1 | C2 | 122.0° | 120.0° |
| C6 | C1 | H1 | 119.0° | 120.1° |
| O3 | C3 | C2 | 120.0° | 120.0° |
| C3 | O3 | H3 | 109.5° | 114.0° |
| C3 | C2 | C1 | 118.4° | 120.0° |
| C3 | C2 | H2 | 120.8° | 120.0° |
| C2 | C1 | H1 | 119.0° | 119.9° |
| C1 | C2 | H2 | 120.8° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C5 | C6 | H5 | 180.0° | 179.8° |
| C4 | C5 | C6 | O6 | 178.1° | 180.0° |
| C5 | C4 | C3 | H4 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 2.2° | 0.5° |
| C5 | C4 | C3 | O3 | 179.1° | 180.0° |
| C5 | C4 | C3 | C2 | 2.1° | 0.0° |
| C5 | C6 | O6 | C1 | 179.7° | 179.4° |
| C6 | C5 | C4 | C3 | 0.5° | 0.2° |
| C5 | C6 | C1 | C2 | 3.5° | 0.5° |
| C5 | C6 | C1 | H1 | 176.5° | 179.7° |
| C6 | C5 | C4 | H4 | 179.5° | 179.7° |
| C5 | C6 | O6 | H6 | 180.0° | 90.0° |
| O6 | C6 | C1 | C2 | 176.9° | 180.0° |
| O6 | C6 | C1 | H1 | 3.1° | 0.3° |
| O6 | C6 | C5 | H5 | 1.9° | 0.3° |
| C4 | C3 | O3 | C2 | 176.9° | 180.0° |
| C4 | C3 | C2 | C1 | 0.9° | 0.0° |
| C4 | C3 | C2 | H2 | 179.1° | 180.0° |
| C4 | C3 | O3 | H3 | 180.0° | 90.0° |
| C3 | C4 | C5 | H5 | 179.5° | 180.0° |
| C6 | C1 | C2 | C3 | 1.9° | 0.2° |
| C6 | C1 | C2 | H1 | 180.0° | 179.8° |
| C6 | C1 | C2 | H2 | 178.1° | 179.7° |
| C1 | C6 | C5 | H5 | 177.8° | 179.7° |
| C1 | C6 | O6 | H6 | 0.4° | 90.5° |
| O3 | C3 | C2 | C1 | 177.9° | 180.0° |
| O3 | C3 | C2 | H2 | 2.1° | 0.1° |
| O3 | C3 | C4 | H4 | 0.9° | 0.1° |
| C3 | C2 | C1 | H2 | 180.0° | 179.9° |
| C3 | C2 | C1 | H1 | 178.1° | 180.0° |
| C2 | C3 | O3 | H3 | 3.0° | 90.0° |
| C2 | C3 | C4 | H4 | 177.9° | 180.0° |
| H1 | C1 | C2 | H2 | 1.9° | 0.1° |
| H4 | C4 | C5 | H5 | 0.5° | 0.1° |
