PCQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C3 | sing | 1.74Å | 1.73Å | |
| CL2 | C5 | sing | 1.74Å | 1.73Å | |
| O1 | C4 | sing | 1.36Å | 1.36Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C1 | C2 | doub | 1.39Å | 1.54Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.45Å | Aromatic |
| C1 | C1' | sing | 1.48Å | 1.51Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | H21 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | doub | 1.39Å | 1.45Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.45Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.42Å | Aromatic |
| C6 | H61 | sing | 1.08Å | 1.08Å | |
| CL3 | C3' | sing | 1.74Å | 1.72Å | |
| CL4 | C5' | sing | 1.74Å | 1.72Å | |
| O1' | C4' | sing | 1.36Å | 1.36Å | |
| O1' | HO1' | sing | 0.97Å | 0.95Å | |
| C1' | C2' | doub | 1.39Å | 1.44Å | Aromatic |
| C1' | C6' | sing | 1.39Å | 1.47Å | Aromatic |
| C2' | C3' | sing | 1.38Å | 1.42Å | Aromatic |
| C2' | H2'1 | sing | 1.08Å | 1.08Å | |
| C3' | C4' | doub | 1.39Å | 1.43Å | Aromatic |
| C4' | C5' | sing | 1.39Å | 1.45Å | Aromatic |
| C5' | C6' | doub | 1.38Å | 1.43Å | Aromatic |
| C6' | H6'1 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C3 | C2 | 117.3° | 120.0° |
| CL1 | C3 | C4 | 120.2° | 119.9° |
| CL2 | C5 | C4 | 119.2° | 119.9° |
| CL2 | C5 | C6 | 118.3° | 120.0° |
| C4 | O1 | HO1 | 109.5° | 106.8° |
| O1 | C4 | C3 | 124.1° | 119.9° |
| O1 | C4 | C5 | 118.9° | 120.0° |
| C2 | C1 | C6 | 115.8° | 119.8° |
| C2 | C1 | C1' | 121.8° | 120.1° |
| C1 | C2 | C3 | 120.2° | 120.0° |
| C1 | C2 | H21 | 119.9° | 120.0° |
| C6 | C1 | C1' | 122.5° | 120.0° |
| C1 | C6 | C5 | 122.1° | 120.0° |
| C1 | C6 | H61 | 119.0° | 120.0° |
| C1 | C1' | C2' | 120.9° | 120.1° |
| C1 | C1' | C6' | 122.6° | 120.1° |
| C3 | C2 | H21 | 119.9° | 120.0° |
| C2 | C3 | C4 | 122.5° | 120.1° |
| C3 | C4 | C5 | 117.0° | 120.1° |
| C4 | C5 | C6 | 122.5° | 120.1° |
| C5 | C6 | H61 | 119.0° | 120.0° |
| CL3 | C3' | C2' | 118.0° | 120.0° |
| CL3 | C3' | C4' | 119.2° | 119.9° |
| CL4 | C5' | C4' | 118.5° | 119.9° |
| CL4 | C5' | C6' | 119.7° | 120.0° |
| C4' | O1' | HO1' | 109.5° | 106.9° |
| O1' | C4' | C3' | 123.6° | 120.0° |
| O1' | C4' | C5' | 119.9° | 119.9° |
| C2' | C1' | C6' | 116.5° | 119.8° |
| C1' | C2' | C3' | 121.5° | 120.0° |
| C1' | C2' | H2'1 | 119.3° | 120.0° |
| C1' | C6' | C5' | 120.9° | 120.0° |
| C1' | C6' | H6'1 | 119.6° | 120.0° |
| C3' | C2' | H2'1 | 119.2° | 120.0° |
| C2' | C3' | C4' | 122.7° | 120.1° |
| C3' | C4' | C5' | 116.5° | 120.1° |
| C4' | C5' | C6' | 121.8° | 120.1° |
| C5' | C6' | H6'1 | 119.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C3 | C4 | O1 | 0.4° | 0.0° |
| CL1 | C3 | C2 | C1 | 179.7° | 180.0° |
| CL1 | C3 | C2 | C4 | 179.8° | 179.9° |
| CL1 | C3 | C2 | H21 | 0.3° | 0.1° |
| CL1 | C3 | C4 | C5 | 179.4° | 179.7° |
| CL2 | C5 | C4 | O1 | 0.5° | 0.3° |
| CL2 | C5 | C6 | C1 | 179.6° | 180.0° |
| CL2 | C5 | C4 | C3 | 179.3° | 179.9° |
| CL2 | C5 | C4 | C6 | 179.7° | 179.4° |
| CL2 | C5 | C6 | H61 | 0.4° | 0.3° |
| O1 | C4 | C3 | C2 | 179.8° | 180.0° |
| O1 | C4 | C3 | C5 | 179.8° | 179.8° |
| O1 | C4 | C5 | C6 | 179.7° | 179.7° |
| HO1 | O1 | C4 | C3 | 24.1° | 90.1° |
| HO1 | O1 | C4 | C5 | 155.6° | 90.2° |
| C2 | C1 | C6 | C1' | 179.8° | 180.0° |
| C1 | C2 | C3 | H21 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.1° | 0.1° |
| C2 | C1 | C6 | C5 | 0.3° | 0.3° |
| C2 | C1 | C6 | H61 | 179.8° | 180.0° |
| C2 | C1 | C1' | C2' | 152.0° | 140.3° |
| C2 | C1 | C1' | C6' | 28.0° | 40.0° |
| C6 | C1 | C2 | C3 | 0.3° | 0.0° |
| C6 | C1 | C2 | H21 | 179.7° | 179.9° |
| C1 | C6 | C5 | C4 | 0.1° | 0.6° |
| C1 | C6 | C5 | H61 | 180.0° | 179.7° |
| C6 | C1 | C1' | C2' | 27.8° | 39.8° |
| C6 | C1 | C1' | C6' | 152.3° | 140.0° |
| C1' | C1 | C2 | C3 | 180.0° | 180.0° |
| C1' | C1 | C2 | H21 | 0.1° | 0.0° |
| C1' | C1 | C6 | C5 | 180.0° | 179.7° |
| C1' | C1 | C6 | H61 | 0.0° | 0.1° |
| C1 | C1' | C2' | C6' | 180.0° | 179.8° |
| C1 | C1' | C2' | C3' | 179.9° | 180.0° |
| C1 | C1' | C2' | H2'1 | 0.1° | 0.0° |
| C1 | C1' | C6' | C5' | 180.0° | 179.7° |
| C1 | C1' | C6' | H6'1 | 0.0° | 0.2° |
| C2 | C3 | C4 | C5 | 0.4° | 0.2° |
| H21 | C2 | C3 | C4 | 179.9° | 180.0° |
| C3 | C4 | C5 | C6 | 0.5° | 0.5° |
| C4 | C5 | C6 | H61 | 179.9° | 179.8° |
| CL3 | C3' | C4' | O1' | 0.1° | 0.0° |
| CL3 | C3' | C2' | C1' | 179.7° | 180.0° |
| CL3 | C3' | C2' | C4' | 179.8° | 179.9° |
| CL3 | C3' | C2' | H2'1 | 0.3° | 0.1° |
| CL3 | C3' | C4' | C5' | 179.7° | 180.0° |
| CL4 | C5' | C4' | O1' | 0.0° | 0.1° |
| CL4 | C5' | C6' | C1' | 179.9° | 179.7° |
| CL4 | C5' | C4' | C3' | 179.8° | 180.0° |
| CL4 | C5' | C4' | C6' | 179.9° | 179.7° |
| CL4 | C5' | C6' | H6'1 | 0.0° | 0.2° |
| O1' | C4' | C3' | C2' | 180.0° | 179.9° |
| O1' | C4' | C3' | C5' | 179.8° | 180.0° |
| O1' | C4' | C5' | C6' | 179.9° | 179.7° |
| HO1' | O1' | C4' | C3' | 51.8° | 90.0° |
| HO1' | O1' | C4' | C5' | 128.4° | 90.0° |
| C1' | C2' | C3' | H2'1 | 180.0° | 179.9° |
| C1' | C2' | C3' | C4' | 0.1° | 0.0° |
| C2' | C1' | C6' | C5' | 0.0° | 0.6° |
| C2' | C1' | C6' | H6'1 | 179.9° | 180.0° |
| C6' | C1' | C2' | C3' | 0.0° | 0.3° |
| C6' | C1' | C2' | H2'1 | 180.0° | 179.8° |
| C1' | C6' | C5' | C4' | 0.0° | 0.6° |
| C1' | C6' | C5' | H6'1 | 180.0° | 179.5° |
| C2' | C3' | C4' | C5' | 0.1° | 0.0° |
| H2'1 | C2' | C3' | C4' | 179.9° | 180.0° |
| C3' | C4' | C5' | C6' | 0.1° | 0.3° |
| C4' | C5' | C6' | H6'1 | 180.0° | 180.0° |
