PYG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.49Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.48Å | Aromatic |
| C1 | O1 | sing | 1.36Å | 1.42Å | |
| C2 | C3 | sing | 1.39Å | 1.46Å | Aromatic |
| C2 | O2 | sing | 1.36Å | 1.43Å | |
| C3 | C4 | doub | 1.39Å | 1.43Å | Aromatic |
| C3 | O3 | sing | 1.36Å | 1.47Å | |
| C4 | C5 | sing | 1.38Å | 1.43Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.38Å | 1.45Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 116.2° | 119.9° |
| C2 | C1 | O1 | 98.9° | 120.1° |
| C1 | C2 | C3 | 120.6° | 119.9° |
| C1 | C2 | O2 | 121.7° | 120.1° |
| C6 | C1 | O1 | 121.9° | 120.0° |
| C1 | C6 | C5 | 122.0° | 120.1° |
| C1 | C6 | H6 | 119.9° | 120.0° |
| C1 | O1 | HO1 | 98.9° | 106.8° |
| C3 | C2 | O2 | 117.6° | 120.1° |
| C2 | C3 | C4 | 121.0° | 119.8° |
| C2 | C3 | O3 | 130.1° | 120.1° |
| C2 | O2 | HO2 | 121.7° | 106.8° |
| C4 | C3 | O3 | 109.0° | 120.0° |
| C3 | C4 | C5 | 119.9° | 120.1° |
| C3 | C4 | H4 | 120.1° | 119.9° |
| C3 | O3 | HO3 | 130.1° | 106.8° |
| C5 | C4 | H4 | 120.0° | 119.9° |
| C4 | C5 | C6 | 120.3° | 120.1° |
| C4 | C5 | H5 | 119.2° | 119.9° |
| C6 | C5 | H5 | 120.5° | 119.9° |
| C5 | C6 | H6 | 118.2° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | O1 | 120.5° | 179.7° |
| C1 | C2 | C3 | O2 | 179.7° | 179.5° |
| C1 | C2 | C3 | C4 | 0.3° | 0.5° |
| C1 | C2 | C3 | O3 | 179.6° | 179.7° |
| C2 | C1 | C6 | C5 | 0.4° | 0.3° |
| C2 | C1 | C6 | H6 | 179.6° | 179.7° |
| C2 | C1 | O1 | HO1 | 180.0° | 90.2° |
| C1 | C2 | O2 | HO2 | 180.0° | 90.5° |
| C6 | C1 | C2 | C3 | 0.5° | 0.5° |
| C6 | C1 | C2 | O2 | 179.8° | 180.0° |
| C1 | C6 | C5 | C4 | 0.1° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | H5 | 179.9° | 180.0° |
| C6 | C1 | O1 | HO1 | 51.5° | 90.0° |
| O1 | C1 | C2 | C3 | 132.8° | 179.7° |
| O1 | C1 | C2 | O2 | 47.5° | 0.2° |
| O1 | C1 | C6 | C5 | 121.0° | 180.0° |
| O1 | C1 | C6 | H6 | 59.0° | 0.0° |
| C2 | C3 | C4 | O3 | 179.9° | 179.7° |
| C2 | C3 | C4 | C5 | 0.1° | 0.3° |
| C2 | C3 | C4 | H4 | 180.0° | 179.8° |
| C3 | C2 | O2 | HO2 | 0.3° | 90.0° |
| C2 | C3 | O3 | HO3 | 180.0° | 89.7° |
| O2 | C2 | C3 | C4 | 180.0° | 180.0° |
| O2 | C2 | C3 | O3 | 0.1° | 0.2° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.0° |
| C3 | C4 | C5 | H5 | 179.8° | 180.0° |
| C4 | C3 | O3 | HO3 | 0.1° | 90.0° |
| O3 | C3 | C4 | C5 | 180.0° | 180.0° |
| O3 | C3 | C4 | H4 | 0.1° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | H6 | 179.9° | 180.0° |
| H4 | C4 | C5 | C6 | 179.9° | 180.0° |
| H4 | C4 | C5 | H5 | 0.1° | 0.1° |
| H5 | C5 | C6 | H6 | 0.1° | 0.1° |
