O1J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.36Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| C8 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.49Å | |
| C2 | O2 | sing | 1.43Å | 1.36Å | |
| O2 | C1 | sing | 1.43Å | 1.39Å | |
| C1 | C | sing | 1.51Å | 1.55Å | |
| C | O1 | doub | 1.21Å | 1.24Å | |
| C | O | sing | 1.34Å | 1.26Å | |
| 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 | |
| O | H6 | sing | 0.97Å | 0.95Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C7 | C8 | 120.9° | 120.1° |
| C7 | C6 | C5 | 119.7° | 119.9° |
| C7 | C6 | H3 | 120.1° | 120.1° |
| C6 | C7 | H4 | 119.5° | 120.0° |
| C7 | C8 | C3 | 119.9° | 120.0° |
| C8 | C7 | H4 | 119.6° | 120.0° |
| C7 | C8 | H5 | 120.1° | 120.1° |
| C6 | C5 | C4 | 119.7° | 120.0° |
| C6 | C5 | H2 | 120.1° | 119.9° |
| C5 | C6 | H3 | 120.1° | 120.0° |
| C8 | C3 | C4 | 119.9° | 120.0° |
| C8 | C3 | C2 | 119.1° | 120.0° |
| C3 | C8 | H5 | 120.1° | 120.0° |
| C5 | C4 | C3 | 119.8° | 120.0° |
| C5 | C4 | H1 | 120.1° | 120.0° |
| C4 | C5 | H2 | 120.1° | 120.0° |
| C4 | C3 | C2 | 120.6° | 120.0° |
| C3 | C4 | H1 | 120.1° | 120.0° |
| C3 | C2 | O2 | 108.9° | 109.5° |
| C3 | C2 | H9 | 109.6° | 109.5° |
| C3 | C2 | H10 | 109.6° | 109.5° |
| C2 | O2 | C1 | 113.2° | 114.1° |
| O2 | C2 | H9 | 109.6° | 109.5° |
| O2 | C2 | H10 | 109.6° | 109.5° |
| O2 | C1 | C | 103.4° | 109.5° |
| O2 | C1 | H7 | 111.0° | 109.5° |
| O2 | C1 | H8 | 111.0° | 109.5° |
| C1 | C | O1 | 115.8° | 119.9° |
| C1 | C | O | 114.8° | 120.0° |
| C | C1 | H7 | 111.0° | 109.5° |
| C | C1 | H8 | 111.0° | 109.4° |
| O1 | C | O | 129.4° | 120.1° |
| C | O | H6 | 109.5° | 117.0° |
| H7 | C1 | H8 | 109.5° | 109.4° |
| H9 | C2 | H10 | 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 | C3 | 1.2° | 0.3° |
| C7 | C6 | C5 | C4 | 0.0° | 0.1° |
| C7 | C6 | C5 | H2 | 179.9° | 180.0° |
| C6 | C7 | C8 | H5 | 178.8° | 180.0° |
| C8 | C7 | C6 | C5 | 0.2° | 0.1° |
| C7 | C8 | C3 | H5 | 180.0° | 179.8° |
| C7 | C8 | C3 | C4 | 2.1° | 0.6° |
| C7 | C8 | C3 | C2 | 171.2° | 180.0° |
| C8 | C7 | C6 | H3 | 179.8° | 180.0° |
| C6 | C5 | C4 | H2 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 0.9° | 0.2° |
| C6 | C5 | C4 | H1 | 179.1° | 180.0° |
| C5 | C6 | C7 | H4 | 179.8° | 180.0° |
| C8 | C3 | C4 | C5 | 1.9° | 0.6° |
| C8 | C3 | C4 | C2 | 173.2° | 179.4° |
| C8 | C3 | C2 | O2 | 93.0° | 90.0° |
| C8 | C3 | C4 | H1 | 178.1° | 179.6° |
| C3 | C8 | C7 | H4 | 178.8° | 179.7° |
| C8 | C3 | C2 | H9 | 26.9° | 150.0° |
| C8 | C3 | C2 | H10 | 147.1° | 30.0° |
| C5 | C4 | C3 | H1 | 180.0° | 179.8° |
| C5 | C4 | C3 | C2 | 171.3° | 180.0° |
| C4 | C5 | C6 | H3 | 180.0° | 180.0° |
| C4 | C3 | C2 | O2 | 93.8° | 90.6° |
| C3 | C4 | C5 | H2 | 179.1° | 179.7° |
| C4 | C3 | C8 | H5 | 177.9° | 179.7° |
| C4 | C3 | C2 | H9 | 146.3° | 29.5° |
| C4 | C3 | C2 | H10 | 26.1° | 149.4° |
| C3 | C2 | O2 | H9 | 119.9° | 120.0° |
| C3 | C2 | O2 | H10 | 119.9° | 120.0° |
| C3 | C2 | O2 | C1 | 91.7° | 180.0° |
| C2 | C3 | C4 | H1 | 8.7° | 0.2° |
| C2 | C3 | C8 | H5 | 8.8° | 0.2° |
| C3 | C2 | H9 | H10 | 120.3° | 120.0° |
| C2 | O2 | C1 | C | 144.1° | 180.0° |
| C2 | O2 | C1 | H7 | 25.1° | 60.0° |
| C2 | O2 | C1 | H8 | 96.8° | 60.0° |
| O2 | C2 | H9 | H10 | 120.3° | 120.0° |
| O2 | C1 | C | H7 | 119.0° | 120.0° |
| O2 | C1 | C | H8 | 119.0° | 120.0° |
| O2 | C1 | C | O1 | 37.9° | 0.0° |
| O2 | C1 | C | O | 141.1° | 180.0° |
| O2 | C1 | H7 | H8 | 122.8° | 120.0° |
| C1 | O2 | C2 | H9 | 28.2° | 60.0° |
| C1 | O2 | C2 | H10 | 148.4° | 60.0° |
| C1 | C | O1 | O | 178.8° | 179.9° |
| C1 | C | O | H6 | 178.8° | 180.0° |
| C | C1 | H7 | H8 | 122.8° | 120.0° |
| O1 | C | O | H6 | 0.0° | 0.1° |
| O1 | C | C1 | H7 | 81.2° | 120.0° |
| O1 | C | C1 | H8 | 156.9° | 120.1° |
| O | C | C1 | H7 | 99.9° | 60.0° |
| O | C | C1 | H8 | 22.1° | 60.0° |
| H1 | C4 | C5 | H2 | 0.9° | 0.1° |
| H2 | C5 | C6 | H3 | 0.0° | 0.1° |
| H3 | C6 | C7 | H4 | 0.2° | 0.0° |
| H4 | C7 | C8 | H5 | 1.2° | 0.0° |
