Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 1.24Å | |
| C1 | O2 | sing | 1.34Å | 1.32Å | |
| C1 | H11 | sing | 1.08Å | 1.10Å | |
| O2 | C2 | sing | 1.45Å | 1.42Å | |
| C2 | C3 | sing | 1.51Å | 1.50Å | |
| C2 | H21 | sing | 1.09Å | 1.12Å | |
| C2 | H22 | sing | 1.09Å | 1.11Å | |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | O2 | 121.4° | 119.9° |
| O1 | C1 | H11 | 116.4° | 120.0° |
| O2 | C1 | H11 | 122.2° | 120.1° |
| C1 | O2 | C2 | 114.3° | 120.0° |
| O2 | C2 | C3 | 113.3° | 109.5° |
| O2 | C2 | H21 | 110.8° | 109.5° |
| O2 | C2 | H22 | 110.8° | 109.5° |
| C3 | C2 | H21 | 110.8° | 109.5° |
| C3 | C2 | H22 | 110.8° | 109.4° |
| C2 | C3 | C4 | 120.4° | 120.0° |
| C2 | C3 | C8 | 120.6° | 120.0° |
| H21 | C2 | H22 | 99.5° | 109.5° |
| C4 | C3 | C8 | 118.9° | 120.0° |
| C3 | C4 | C5 | 121.0° | 120.0° |
| C3 | C4 | H4 | 119.3° | 120.0° |
| C3 | C8 | C7 | 120.5° | 120.0° |
| C3 | C8 | H8 | 119.8° | 120.0° |
| C5 | C4 | H4 | 119.7° | 120.0° |
| C4 | C5 | C6 | 119.6° | 120.0° |
| C4 | C5 | H5 | 120.4° | 120.0° |
| C6 | C5 | H5 | 120.0° | 120.0° |
| C5 | C6 | C7 | 120.1° | 120.0° |
| C5 | C6 | H6 | 119.7° | 120.0° |
| C7 | C6 | H6 | 120.2° | 120.0° |
| C6 | C7 | C8 | 119.8° | 120.1° |
| C6 | C7 | H7 | 120.1° | 119.9° |
| C8 | C7 | H7 | 120.0° | 120.0° |
| C7 | C8 | H8 | 119.7° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O2 | H11 | 180.0° | 179.7° |
| O1 | C1 | O2 | C2 | 13.4° | 180.0° |
| C1 | O2 | C2 | C3 | 100.4° | 180.0° |
| C1 | O2 | C2 | H21 | 24.9° | 60.0° |
| C1 | O2 | C2 | H22 | 134.3° | 60.0° |
| H11 | C1 | O2 | C2 | 166.6° | 0.3° |
| O2 | C2 | C3 | H21 | 125.2° | 120.0° |
| O2 | C2 | C3 | H22 | 125.3° | 120.0° |
| O2 | C2 | H21 | H22 | 116.6° | 120.0° |
| O2 | C2 | C3 | C4 | 83.4° | 90.0° |
| O2 | C2 | C3 | C8 | 95.4° | 90.2° |
| C3 | C2 | H21 | H22 | 116.7° | 120.0° |
| C2 | C3 | C4 | C8 | 178.8° | 179.8° |
| C2 | C3 | C4 | C5 | 178.7° | 180.0° |
| C2 | C3 | C4 | H4 | 1.3° | 0.0° |
| C2 | C3 | C8 | C7 | 178.8° | 179.8° |
| C2 | C3 | C8 | H8 | 1.2° | 0.2° |
| H21 | C2 | C3 | C4 | 41.8° | 30.0° |
| H21 | C2 | C3 | C8 | 139.3° | 149.7° |
| H22 | C2 | C3 | C4 | 151.3° | 150.0° |
| H22 | C2 | C3 | C8 | 29.8° | 29.7° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C3 | C4 | C5 | H5 | 179.8° | 179.9° |
| C4 | C3 | C8 | C7 | 0.1° | 0.5° |
| C4 | C3 | C8 | H8 | 179.9° | 179.9° |
| C8 | C3 | C4 | C5 | 0.2° | 0.3° |
| C8 | C3 | C4 | H4 | 179.8° | 179.8° |
| C3 | C8 | C7 | C6 | 0.1° | 0.4° |
| C3 | C8 | C7 | H8 | 180.0° | 179.6° |
| C3 | C8 | C7 | H7 | 180.0° | 179.8° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.0° | 0.0° |
| C4 | C5 | C6 | H6 | 180.0° | 179.9° |
| H4 | C4 | C5 | C6 | 179.9° | 180.0° |
| H4 | C4 | C5 | H5 | 0.1° | 0.0° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.1° | 0.2° |
| C5 | C6 | C7 | H7 | 180.0° | 180.0° |
| H5 | C5 | C6 | C7 | 180.0° | 180.0° |
| H5 | C5 | C6 | H6 | 0.0° | 0.0° |
| C6 | C7 | C8 | H7 | 180.0° | 179.8° |
| C6 | C7 | C8 | H8 | 179.9° | 180.0° |
| H6 | C6 | C7 | C8 | 179.9° | 179.8° |
| H6 | C6 | C7 | H7 | 0.1° | 0.0° |
| H7 | C7 | C8 | H8 | 0.0° | 0.2° |
