R3O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| O3 | C9 | doub | 1.21Å | 1.27Å | |
| C8 | C9 | sing | 1.48Å | 1.53Å | |
| C8 | C3 | doub | 1.41Å | 1.40Å | Aromatic |
| C9 | O4 | sing | 1.35Å | 1.28Å | |
| C4 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.48Å | 1.49Å | |
| C2 | O1 | sing | 1.35Å | 1.32Å | |
| C2 | O2 | doub | 1.21Å | 1.21Å | |
| O1 | C1 | sing | 1.45Å | 1.44Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| O4 | H8 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C6 | C5 | 120.6° | 120.4° |
| C6 | C7 | C8 | 121.4° | 120.0° |
| C7 | C6 | H6 | 119.7° | 119.8° |
| C6 | C7 | H7 | 119.3° | 120.0° |
| C6 | C5 | C4 | 119.3° | 120.5° |
| C6 | C5 | H5 | 120.4° | 119.8° |
| C5 | C6 | H6 | 119.7° | 119.8° |
| C7 | C8 | C9 | 116.7° | 120.2° |
| C7 | C8 | C3 | 117.6° | 119.6° |
| C8 | C7 | H7 | 119.3° | 120.0° |
| C5 | C4 | C3 | 120.6° | 120.0° |
| C5 | C4 | H4 | 119.7° | 120.1° |
| C4 | C5 | H5 | 120.4° | 119.8° |
| O3 | C9 | C8 | 117.9° | 120.0° |
| O3 | C9 | O4 | 123.6° | 120.0° |
| C9 | C8 | C3 | 125.8° | 120.2° |
| C8 | C9 | O4 | 118.4° | 120.0° |
| C8 | C3 | C4 | 120.5° | 119.6° |
| C8 | C3 | C2 | 122.0° | 120.2° |
| C9 | O4 | H8 | 109.5° | 117.0° |
| C4 | C3 | C2 | 117.5° | 120.2° |
| C3 | C4 | H4 | 119.7° | 120.0° |
| C3 | C2 | O1 | 111.6° | 120.0° |
| C3 | C2 | O2 | 125.0° | 120.0° |
| O1 | C2 | O2 | 123.3° | 120.0° |
| C2 | O1 | C1 | 114.0° | 117.0° |
| O1 | C1 | H3 | 109.5° | 109.5° |
| O1 | C1 | H1 | 109.5° | 109.5° |
| O1 | C1 | H2 | 109.5° | 109.5° |
| H3 | C1 | H1 | 109.5° | 109.5° |
| H3 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C6 | C5 | H6 | 180.0° | 179.7° |
| C6 | C7 | C8 | H7 | 180.0° | 179.8° |
| C7 | C6 | C5 | C4 | 2.4° | 0.0° |
| C6 | C7 | C8 | C9 | 177.7° | 180.0° |
| C6 | C7 | C8 | C3 | 1.5° | 0.5° |
| C7 | C6 | C5 | H5 | 177.6° | 179.9° |
| C5 | C6 | C7 | C8 | 2.2° | 0.2° |
| C6 | C5 | C4 | H5 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 2.0° | 0.0° |
| C6 | C5 | C4 | H4 | 178.0° | 180.0° |
| C5 | C6 | C7 | H7 | 177.8° | 179.9° |
| C7 | C8 | C9 | O3 | 50.2° | 173.7° |
| C7 | C8 | C9 | C3 | 179.1° | 179.5° |
| C7 | C8 | C9 | O4 | 127.6° | 6.2° |
| C7 | C8 | C3 | C4 | 1.1° | 0.5° |
| C7 | C8 | C3 | C2 | 176.6° | 179.8° |
| C8 | C7 | C6 | H6 | 177.8° | 180.0° |
| C5 | C4 | C3 | C8 | 1.4° | 0.2° |
| C5 | C4 | C3 | H4 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 176.4° | 180.0° |
| C4 | C5 | C6 | H6 | 177.6° | 179.7° |
| O3 | C9 | C8 | O4 | 177.8° | 179.9° |
| O3 | C9 | C8 | C3 | 130.7° | 6.8° |
| O3 | C9 | O4 | H8 | 0.0° | 0.0° |
| C9 | C8 | C3 | C4 | 178.0° | 180.0° |
| C9 | C8 | C3 | C2 | 4.3° | 0.3° |
| C9 | C8 | C7 | H7 | 2.3° | 0.2° |
| C8 | C9 | O4 | H8 | 177.7° | 180.0° |
| C3 | C8 | C9 | O4 | 51.5° | 173.3° |
| C8 | C3 | C4 | C2 | 177.8° | 179.7° |
| C8 | C3 | C2 | O1 | 142.8° | 125.2° |
| C8 | C3 | C2 | O2 | 40.9° | 54.8° |
| C8 | C3 | C4 | H4 | 178.6° | 179.8° |
| C3 | C8 | C7 | H7 | 178.5° | 179.7° |
| C4 | C3 | C2 | O1 | 39.5° | 54.6° |
| C4 | C3 | C2 | O2 | 136.8° | 125.5° |
| C3 | C4 | C5 | H5 | 178.0° | 179.9° |
| C3 | C2 | O1 | O2 | 176.4° | 179.9° |
| C3 | C2 | O1 | C1 | 168.2° | 180.0° |
| C2 | C3 | C4 | H4 | 3.6° | 0.0° |
| C2 | O1 | C1 | H3 | 180.0° | 60.0° |
| C2 | O1 | C1 | H1 | 60.0° | 180.0° |
| C2 | O1 | C1 | H2 | 60.0° | 60.0° |
| O2 | C2 | O1 | C1 | 8.2° | 0.0° |
| O1 | C1 | H3 | H1 | 120.0° | 120.0° |
| O1 | C1 | H3 | H2 | 120.0° | 120.0° |
| O1 | C1 | H1 | H2 | 120.0° | 120.0° |
| H3 | C1 | H1 | H2 | 120.0° | 120.0° |
| H4 | C4 | C5 | H5 | 2.0° | 0.1° |
| H5 | C5 | C6 | H6 | 2.4° | 0.2° |
| H6 | C6 | C7 | H7 | 2.2° | 0.2° |
