2CL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | C7 | sing | 1.50Å | 1.51Å | |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | CL1 | sing | 1.73Å | 1.77Å | |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.09Å | 1.08Å | |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.09Å | 1.08Å | |
| C5 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.09Å | 1.08Å | |
| C6 | CL2 | sing | 1.73Å | 1.77Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C8 | O1 | doub | 1.22Å | 1.25Å | |
| C8 | O2 | sing | 1.36Å | 1.24Å | |
| O2 | HO2 | sing | 0.98Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.2° | 120.0° |
| C2 | C1 | C7 | 119.6° | 120.0° |
| C1 | C2 | C3 | 119.8° | 120.0° |
| C1 | C2 | CL1 | 120.4° | 121.6° |
| C6 | C1 | C7 | 119.9° | 120.0° |
| C1 | C6 | C5 | 119.6° | 120.0° |
| C1 | C6 | CL2 | 120.6° | 121.6° |
| C1 | C7 | C8 | 114.0° | 110.8° |
| C1 | C7 | H71 | 108.0° | 111.5° |
| C1 | C7 | H72 | 107.0° | 110.8° |
| C3 | C2 | CL1 | 119.8° | 118.5° |
| C2 | C3 | C4 | 120.5° | 120.0° |
| C2 | C3 | H3 | 119.7° | 120.9° |
| C4 | C3 | H3 | 119.8° | 119.1° |
| C3 | C4 | C5 | 119.6° | 120.0° |
| C3 | C4 | H4 | 120.2° | 120.0° |
| C5 | C4 | H4 | 120.2° | 120.0° |
| C4 | C5 | C6 | 120.3° | 120.0° |
| C4 | C5 | H5 | 119.8° | 119.1° |
| C6 | C5 | H5 | 119.8° | 121.0° |
| C5 | C6 | CL2 | 119.8° | 118.5° |
| C8 | C7 | H71 | 108.0° | 110.0° |
| C8 | C7 | H72 | 107.0° | 108.1° |
| C7 | C8 | O1 | 120.2° | 123.9° |
| C7 | C8 | O2 | 117.1° | 112.8° |
| H71 | C7 | H72 | 113.0° | 105.4° |
| O1 | C8 | O2 | 122.7° | 123.3° |
| C8 | O2 | HO2 | 109.5° | 115.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C7 | 172.6° | 180.0° |
| C1 | C2 | C3 | CL1 | 176.2° | 180.0° |
| C1 | C2 | C3 | C4 | 0.0° | 0.0° |
| C1 | C2 | C3 | H3 | 180.0° | 179.9° |
| C2 | C1 | C6 | C5 | 0.3° | 0.0° |
| C2 | C1 | C6 | CL2 | 179.6° | 180.0° |
| C2 | C1 | C7 | C8 | 97.2° | 90.0° |
| C2 | C1 | C7 | H71 | 142.8° | 147.0° |
| C2 | C1 | C7 | H72 | 20.8° | 30.0° |
| C6 | C1 | C2 | C3 | 0.3° | 0.0° |
| C6 | C1 | C2 | CL1 | 176.5° | 180.0° |
| C1 | C6 | C5 | C4 | 0.1° | 0.0° |
| C1 | C6 | C5 | CL2 | 179.9° | 180.0° |
| C1 | C6 | C5 | H5 | 180.0° | 180.0° |
| C6 | C1 | C7 | C8 | 90.2° | 90.0° |
| C6 | C1 | C7 | H71 | 29.8° | 33.0° |
| C6 | C1 | C7 | H72 | 151.8° | 150.1° |
| C7 | C1 | C2 | C3 | 172.9° | 180.0° |
| C7 | C1 | C2 | CL1 | 10.9° | 0.0° |
| C7 | C1 | C6 | C5 | 172.9° | 180.0° |
| C7 | C1 | C6 | CL2 | 7.0° | 0.0° |
| C1 | C7 | C8 | H71 | 120.0° | 123.8° |
| C1 | C7 | C8 | H72 | 118.0° | 121.6° |
| C1 | C7 | H71 | H72 | 118.2° | 120.3° |
| C1 | C7 | C8 | O1 | 8.1° | 3.8° |
| C1 | C7 | C8 | O2 | 172.2° | 177.4° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.3° | 0.0° |
| C2 | C3 | C4 | H4 | 179.7° | 180.0° |
| CL1 | C2 | C3 | C4 | 176.2° | 180.0° |
| CL1 | C2 | C3 | H3 | 3.8° | 0.1° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.3° | 0.0° |
| C3 | C4 | C5 | H5 | 179.7° | 180.0° |
| H3 | C3 | C4 | C5 | 179.7° | 179.9° |
| H3 | C3 | C4 | H4 | 0.3° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | CL2 | 179.9° | 180.0° |
| H4 | C4 | C5 | C6 | 179.8° | 180.0° |
| H4 | C4 | C5 | H5 | 0.3° | 0.0° |
| H5 | C5 | C6 | CL2 | 0.1° | 0.0° |
| C8 | C7 | H71 | H72 | 118.2° | 116.3° |
| C7 | C8 | O1 | O2 | 179.7° | 178.7° |
| C7 | C8 | O2 | HO2 | 179.7° | 178.8° |
| H71 | C7 | C8 | O1 | 128.1° | 120.0° |
| H71 | C7 | C8 | O2 | 52.2° | 58.8° |
| H72 | C7 | C8 | O1 | 109.9° | 125.4° |
| H72 | C7 | C8 | O2 | 69.8° | 55.8° |
| O1 | C8 | O2 | HO2 | 0.0° | 0.1° |
