3CE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | sing | 1.36Å | 1.35Å | |
| C1 | C2 | doub | 1.39Å | 1.47Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C3 | CL1 | sing | 1.74Å | 1.78Å | |
| O2 | C2 | sing | 1.36Å | 1.36Å | |
| C2 | C3 | sing | 1.39Å | 1.48Å | Aromatic |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 117.3° | 120.0° |
| O1 | C1 | C6 | 122.9° | 120.1° |
| C1 | O1 | HO1 | 109.5° | 114.0° |
| C2 | C1 | C6 | 119.8° | 119.9° |
| C1 | C2 | O2 | 119.2° | 120.1° |
| C1 | C2 | C3 | 117.4° | 119.8° |
| C1 | C6 | C5 | 120.8° | 120.0° |
| C1 | C6 | H6 | 119.6° | 120.0° |
| CL1 | C3 | C2 | 119.5° | 120.0° |
| CL1 | C3 | C4 | 120.7° | 120.0° |
| O2 | C2 | C3 | 123.3° | 120.1° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| C2 | C3 | C4 | 119.9° | 120.0° |
| C3 | C4 | C5 | 120.1° | 120.2° |
| C3 | C4 | H4 | 119.9° | 119.9° |
| C5 | C4 | H4 | 120.0° | 119.9° |
| C4 | C5 | C6 | 122.0° | 120.2° |
| C4 | C5 | H5 | 119.0° | 120.0° |
| C6 | C5 | H5 | 119.0° | 119.9° |
| C5 | C6 | H6 | 119.6° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | C6 | 180.0° | 179.7° |
| O1 | C1 | C2 | O2 | 0.7° | 0.3° |
| O1 | C1 | C2 | C3 | 179.2° | 179.7° |
| O1 | C1 | C6 | C5 | 178.9° | 179.8° |
| O1 | C1 | C6 | H6 | 1.1° | 0.3° |
| C2 | C1 | O1 | HO1 | 180.0° | 90.0° |
| C1 | C2 | C3 | CL1 | 179.0° | 180.0° |
| C1 | C2 | O2 | C3 | 178.4° | 180.0° |
| C1 | C2 | O2 | HO2 | 180.0° | 90.1° |
| C1 | C2 | C3 | C4 | 0.4° | 0.0° |
| C2 | C1 | C6 | C5 | 1.1° | 0.0° |
| C2 | C1 | C6 | H6 | 178.9° | 180.0° |
| C6 | C1 | O1 | HO1 | 0.0° | 90.3° |
| C6 | C1 | C2 | O2 | 179.3° | 180.0° |
| C6 | C1 | C2 | C3 | 0.8° | 0.0° |
| C1 | C6 | C5 | C4 | 1.0° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | H5 | 179.0° | 180.0° |
| CL1 | C3 | C2 | O2 | 0.6° | 0.1° |
| CL1 | C3 | C2 | C4 | 179.4° | 179.9° |
| CL1 | C3 | C4 | C5 | 179.1° | 180.0° |
| CL1 | C3 | C4 | H4 | 0.9° | 0.1° |
| O2 | C2 | C3 | C4 | 178.8° | 180.0° |
| C3 | C2 | O2 | HO2 | 1.6° | 89.9° |
| C2 | C3 | C4 | C5 | 0.3° | 0.0° |
| C2 | C3 | C4 | H4 | 179.7° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.6° | 0.0° |
| C3 | C4 | C5 | H5 | 179.4° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 179.0° | 180.0° |
| H4 | C4 | C5 | C6 | 179.4° | 180.0° |
| H4 | C4 | C5 | H5 | 0.6° | 0.0° |
| H5 | C5 | C6 | H6 | 1.0° | 0.0° |
