CXJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | sing | 1.43Å | 1.40Å | |
| C | C1 | sing | 1.51Å | 1.52Å | |
| C | C2 | sing | 1.51Å | 1.52Å | |
| O2 | C1 | doub | 1.21Å | 1.26Å | |
| C1 | O1 | sing | 1.34Å | 1.26Å | |
| C2 | C7 | doub | 1.38Å | 1.53Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.33Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.31Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.53Å | Aromatic |
| C6 | F1 | sing | 1.35Å | 1.36Å | |
| C6 | C5 | doub | 1.38Å | 1.52Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.31Å | Aromatic |
| C4 | F | sing | 1.35Å | 1.36Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| O | H | sing | 0.97Å | 0.95Å | |
| O1 | H2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | C1 | 109.1° | 109.5° |
| O | C | C2 | 109.9° | 109.4° |
| O | C | H1 | 111.4° | 109.5° |
| C | O | H | 109.5° | 114.0° |
| C1 | C | C2 | 107.1° | 109.5° |
| C | C1 | O2 | 119.0° | 120.0° |
| C | C1 | O1 | 119.3° | 120.0° |
| C1 | C | H1 | 109.6° | 109.5° |
| C | C2 | C7 | 119.0° | 120.0° |
| C | C2 | C3 | 121.2° | 119.9° |
| C2 | C | H1 | 109.6° | 109.4° |
| O2 | C1 | O1 | 121.7° | 120.0° |
| C1 | O1 | H2 | 109.5° | 117.0° |
| C7 | C2 | C3 | 119.7° | 120.0° |
| C2 | C7 | C6 | 119.5° | 120.0° |
| C2 | C7 | H5 | 120.3° | 120.0° |
| C2 | C3 | C4 | 118.4° | 120.0° |
| C2 | C3 | H3 | 120.8° | 120.0° |
| C7 | C6 | F1 | 117.5° | 120.0° |
| C7 | C6 | C5 | 122.5° | 119.9° |
| C6 | C7 | H5 | 120.3° | 120.0° |
| C3 | C4 | C5 | 123.0° | 120.0° |
| C3 | C4 | F | 117.2° | 120.0° |
| C4 | C3 | H3 | 120.8° | 120.0° |
| F1 | C6 | C5 | 120.0° | 120.1° |
| C6 | C5 | C4 | 116.9° | 120.0° |
| C6 | C5 | H4 | 121.5° | 120.0° |
| C5 | C4 | F | 119.8° | 120.0° |
| C4 | C5 | H4 | 121.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | C1 | C2 | 118.9° | 120.0° |
| O | C | C1 | H1 | 122.2° | 120.0° |
| O | C | C2 | H1 | 122.8° | 119.9° |
| O | C | C1 | O2 | 28.0° | 5.0° |
| O | C | C1 | O1 | 152.3° | 175.0° |
| O | C | C2 | C7 | 35.8° | 140.0° |
| O | C | C2 | C3 | 145.0° | 40.1° |
| C1 | C | C2 | H1 | 118.9° | 120.0° |
| C | C1 | O2 | O1 | 179.6° | 180.0° |
| C1 | C | C2 | C7 | 82.5° | 100.0° |
| C1 | C | C2 | C3 | 96.6° | 80.0° |
| C1 | C | O | H | 12.5° | 59.9° |
| C | C1 | O1 | H2 | 179.6° | 180.0° |
| C2 | C | C1 | O2 | 90.9° | 115.0° |
| C2 | C | C1 | O1 | 88.8° | 65.0° |
| C | C2 | C7 | C3 | 179.2° | 180.0° |
| C | C2 | C7 | C6 | 179.6° | 180.0° |
| C | C2 | C3 | C4 | 179.5° | 179.5° |
| C | C2 | C7 | H5 | 0.4° | 0.3° |
| C | C2 | C3 | H3 | 0.5° | 0.2° |
| C2 | C | O | H | 104.6° | 60.1° |
| O2 | C1 | C | H1 | 150.2° | 125.0° |
| O2 | C1 | O1 | H2 | 0.0° | 0.1° |
| O1 | C1 | C | H1 | 30.1° | 55.0° |
| C2 | C7 | C6 | H5 | 180.0° | 179.8° |
| C7 | C2 | C3 | C4 | 0.4° | 0.5° |
| C2 | C7 | C6 | F1 | 180.0° | 179.8° |
| C2 | C7 | C6 | C5 | 0.1° | 0.3° |
| C7 | C2 | C3 | H3 | 179.7° | 179.7° |
| C7 | C2 | C | H1 | 158.6° | 20.1° |
| C3 | C2 | C7 | C6 | 0.4° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.3° |
| C2 | C3 | C4 | C5 | 0.2° | 0.7° |
| C2 | C3 | C4 | F | 180.0° | 179.3° |
| C3 | C2 | C7 | H5 | 179.6° | 179.8° |
| C3 | C2 | C | H1 | 22.3° | 160.0° |
| C7 | C6 | F1 | C5 | 179.9° | 180.0° |
| C7 | C6 | C5 | C4 | 0.7° | 0.0° |
| C7 | C6 | C5 | H4 | 179.3° | 179.6° |
| C3 | C4 | C5 | C6 | 0.7° | 0.5° |
| C3 | C4 | C5 | F | 179.7° | 180.0° |
| C3 | C4 | C5 | H4 | 179.3° | 179.9° |
| F1 | C6 | C5 | C4 | 179.4° | 180.0° |
| F1 | C6 | C7 | H5 | 0.0° | 0.0° |
| F1 | C6 | C5 | H4 | 0.6° | 0.4° |
| C6 | C5 | C4 | H4 | 180.0° | 179.6° |
| C6 | C5 | C4 | F | 179.5° | 179.5° |
| C5 | C6 | C7 | H5 | 179.9° | 180.0° |
| C5 | C4 | C3 | H3 | 179.8° | 180.0° |
| F | C4 | C5 | H4 | 0.5° | 0.0° |
| F | C4 | C3 | H3 | 0.0° | 0.0° |
| H1 | C | O | H | 133.7° | 180.0° |
