U2R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | doub | 1.21Å | 1.32Å | |
| C1 | C | sing | 1.51Å | 1.51Å | |
| C1 | O2 | sing | 1.43Å | 1.43Å | |
| C | O1 | sing | 1.34Å | 1.22Å | |
| O2 | C2 | sing | 1.36Å | 1.37Å | |
| C2 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | F | sing | 1.35Å | 1.36Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| O1 | H7 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | C1 | 113.1° | 120.0° |
| O | C | O1 | 124.7° | 120.0° |
| C | C1 | O2 | 110.1° | 109.5° |
| C1 | C | O1 | 122.2° | 120.0° |
| C | C1 | H4 | 109.3° | 109.4° |
| C | C1 | H5 | 109.3° | 109.5° |
| C1 | O2 | C2 | 119.3° | 117.0° |
| O2 | C1 | H4 | 109.3° | 109.5° |
| O2 | C1 | H5 | 109.3° | 109.5° |
| C | O1 | H7 | 109.5° | 117.0° |
| O2 | C2 | C7 | 111.6° | 120.1° |
| O2 | C2 | C3 | 127.8° | 120.0° |
| C7 | C2 | C3 | 120.6° | 119.9° |
| C2 | C7 | C6 | 119.9° | 120.0° |
| C2 | C7 | H3 | 120.1° | 120.0° |
| C2 | C3 | C4 | 119.7° | 120.0° |
| C2 | C3 | H6 | 120.1° | 120.0° |
| C7 | C6 | C5 | 118.4° | 120.0° |
| C7 | C6 | H2 | 120.8° | 120.0° |
| C6 | C7 | H3 | 120.1° | 120.0° |
| C3 | C4 | C5 | 118.3° | 120.0° |
| C3 | C4 | H1 | 120.9° | 120.1° |
| C4 | C3 | H6 | 120.1° | 120.0° |
| C6 | C5 | C4 | 123.1° | 120.1° |
| C6 | C5 | F | 118.2° | 119.9° |
| C5 | C6 | H2 | 120.8° | 120.0° |
| C4 | C5 | F | 118.6° | 120.0° |
| C5 | C4 | H1 | 120.8° | 120.0° |
| H4 | C1 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | C1 | O1 | 178.6° | 179.9° |
| O | C | C1 | O2 | 177.3° | 0.1° |
| O | C | C1 | H4 | 57.2° | 120.1° |
| O | C | C1 | H5 | 62.6° | 120.0° |
| O | C | O1 | H7 | 0.0° | 0.1° |
| C | C1 | O2 | H4 | 120.1° | 120.0° |
| C | C1 | O2 | H5 | 120.1° | 120.0° |
| C | C1 | O2 | C2 | 104.3° | 180.0° |
| C | C1 | H4 | H5 | 119.7° | 120.0° |
| C1 | C | O1 | H7 | 178.4° | 180.0° |
| O2 | C1 | C | O1 | 4.1° | 180.0° |
| C1 | O2 | C2 | C7 | 151.5° | 180.0° |
| C1 | O2 | C2 | C3 | 32.2° | 0.2° |
| O2 | C1 | H4 | H5 | 119.7° | 120.0° |
| O1 | C | C1 | H4 | 124.2° | 60.0° |
| O1 | C | C1 | H5 | 116.0° | 59.9° |
| O2 | C2 | C7 | C3 | 176.6° | 179.7° |
| O2 | C2 | C7 | C6 | 174.9° | 180.0° |
| O2 | C2 | C3 | C4 | 173.9° | 179.7° |
| O2 | C2 | C7 | H3 | 5.1° | 0.0° |
| C2 | O2 | C1 | H4 | 15.8° | 60.0° |
| C2 | O2 | C1 | H5 | 135.6° | 60.0° |
| O2 | C2 | C3 | H6 | 6.2° | 0.2° |
| C2 | C7 | C6 | H3 | 180.0° | 179.9° |
| C7 | C2 | C3 | C4 | 2.1° | 0.6° |
| C2 | C7 | C6 | C5 | 0.8° | 0.0° |
| C2 | C7 | C6 | H2 | 179.1° | 180.0° |
| C7 | C2 | C3 | H6 | 177.8° | 180.0° |
| C3 | C2 | C7 | C6 | 1.7° | 0.3° |
| C2 | C3 | C4 | H6 | 180.0° | 179.5° |
| C2 | C3 | C4 | C5 | 0.0° | 0.5° |
| C2 | C3 | C4 | H1 | 180.0° | 179.7° |
| C3 | C2 | C7 | H3 | 178.3° | 179.8° |
| C7 | C6 | C5 | H2 | 180.0° | 179.9° |
| C7 | C6 | C5 | C4 | 3.1° | 0.0° |
| C7 | C6 | C5 | F | 172.5° | 180.0° |
| C3 | C4 | C5 | C6 | 2.6° | 0.2° |
| C3 | C4 | C5 | H1 | 180.0° | 179.8° |
| C3 | C4 | C5 | F | 172.9° | 179.7° |
| C6 | C5 | C4 | F | 175.5° | 180.0° |
| C6 | C5 | C4 | H1 | 177.4° | 180.0° |
| C5 | C6 | C7 | H3 | 179.1° | 180.0° |
| C4 | C5 | C6 | H2 | 176.9° | 179.9° |
| C5 | C4 | C3 | H6 | 179.9° | 180.0° |
| F | C5 | C4 | H1 | 7.1° | 0.1° |
| F | C5 | C6 | H2 | 7.5° | 0.0° |
| H1 | C4 | C3 | H6 | 0.0° | 0.2° |
| H2 | C6 | C7 | H3 | 0.9° | 0.1° |
