PCI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | sing | 1.36Å | 1.35Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C1 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | CL1 | sing | 1.74Å | 1.71Å | |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | CL2 | sing | 1.74Å | 1.71Å | |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | CL3 | sing | 1.74Å | 1.71Å | |
| C4 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | CL4 | sing | 1.74Å | 1.72Å | |
| C5 | C6 | doub | 1.38Å | 1.37Å | Aromatic |
| C6 | CL5 | sing | 1.74Å | 1.70Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O1 | HO1 | 109.5° | 106.8° |
| O1 | C1 | C2 | 121.5° | 120.0° |
| O1 | C1 | C6 | 118.9° | 120.0° |
| C2 | C1 | C6 | 119.5° | 120.0° |
| C1 | C2 | CL1 | 119.6° | 120.0° |
| C1 | C2 | C3 | 119.9° | 119.9° |
| C1 | C6 | C5 | 120.1° | 119.9° |
| C1 | C6 | CL5 | 119.0° | 120.0° |
| CL1 | C2 | C3 | 120.5° | 120.0° |
| C2 | C3 | CL2 | 121.9° | 120.0° |
| C2 | C3 | C4 | 119.4° | 120.0° |
| CL2 | C3 | C4 | 118.7° | 120.0° |
| C3 | C4 | CL3 | 121.9° | 120.0° |
| C3 | C4 | C5 | 120.7° | 120.1° |
| CL3 | C4 | C5 | 117.4° | 120.0° |
| C4 | C5 | CL4 | 117.2° | 120.0° |
| C4 | C5 | C6 | 120.4° | 120.0° |
| CL4 | C5 | C6 | 122.5° | 120.0° |
| C5 | C6 | CL5 | 121.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | C6 | 179.9° | 179.7° |
| O1 | C1 | C2 | CL1 | 1.8° | 0.0° |
| O1 | C1 | C2 | C3 | 178.6° | 180.0° |
| O1 | C1 | C6 | C5 | 178.2° | 179.8° |
| O1 | C1 | C6 | CL5 | 2.2° | 0.2° |
| HO1 | O1 | C1 | C2 | 144.4° | 90.0° |
| HO1 | O1 | C1 | C6 | 35.4° | 90.2° |
| C1 | C2 | CL1 | C3 | 179.6° | 180.0° |
| C1 | C2 | C3 | CL2 | 179.3° | 180.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C2 | C1 | C6 | C5 | 1.7° | 0.5° |
| C2 | C1 | C6 | CL5 | 177.9° | 179.9° |
| C6 | C1 | C2 | CL1 | 178.3° | 179.7° |
| C6 | C1 | C2 | C3 | 1.3° | 0.3° |
| C1 | C6 | C5 | C4 | 1.0° | 0.5° |
| C1 | C6 | C5 | CL4 | 178.1° | 179.8° |
| C1 | C6 | C5 | CL5 | 179.6° | 179.5° |
| CL1 | C2 | C3 | CL2 | 0.3° | 0.0° |
| CL1 | C2 | C3 | C4 | 179.4° | 179.9° |
| C2 | C3 | CL2 | C4 | 179.1° | 179.9° |
| C2 | C3 | C4 | CL3 | 179.9° | 180.0° |
| C2 | C3 | C4 | C5 | 0.5° | 0.0° |
| CL2 | C3 | C4 | CL3 | 1.0° | 0.1° |
| CL2 | C3 | C4 | C5 | 178.6° | 180.0° |
| C3 | C4 | CL3 | C5 | 179.6° | 180.0° |
| C3 | C4 | C5 | CL4 | 179.2° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.3° |
| CL3 | C4 | C5 | CL4 | 1.1° | 0.1° |
| CL3 | C4 | C5 | C6 | 179.7° | 179.8° |
| C4 | C5 | CL4 | C6 | 179.1° | 179.7° |
| C4 | C5 | C6 | CL5 | 178.6° | 179.9° |
| CL4 | C5 | C6 | CL5 | 2.3° | 0.2° |
