PWY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C6 | doub | 1.36Å | 1.36Å | Aromatic |
| C5 | C4 | sing | 1.41Å | 1.42Å | Aromatic |
| C6 | C1 | sing | 1.40Å | 1.39Å | Aromatic |
| O1 | C12 | doub | 1.21Å | 1.22Å | |
| O | C1 | sing | 1.36Å | 1.37Å | |
| O | C | sing | 1.43Å | 1.43Å | |
| C4 | C7 | doub | 1.40Å | 1.41Å | Aromatic |
| C4 | C3 | sing | 1.42Å | 1.42Å | Aromatic |
| C7 | C8 | sing | 1.36Å | 1.37Å | Aromatic |
| C1 | C2 | doub | 1.37Å | 1.38Å | Aromatic |
| C12 | O2 | sing | 1.34Å | 1.31Å | |
| C12 | C11 | sing | 1.51Å | 1.50Å | |
| C8 | C11 | sing | 1.51Å | 1.51Å | |
| C8 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.41Å | 1.42Å | Aromatic |
| C3 | C10 | doub | 1.40Å | 1.42Å | Aromatic |
| C9 | C10 | sing | 1.36Å | 1.36Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| O2 | H4 | sing | 0.97Å | 0.95Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C5 | H8 | sing | 1.08Å | 1.08Å | |
| C6 | H9 | sing | 1.08Å | 1.08Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C5 | C4 | 121.0° | 119.7° |
| C5 | C6 | C1 | 120.3° | 120.9° |
| C6 | C5 | H8 | 119.5° | 120.1° |
| C5 | C6 | H9 | 119.8° | 119.5° |
| C5 | C4 | C7 | 122.4° | 121.2° |
| C5 | C4 | C3 | 118.6° | 119.4° |
| C4 | C5 | H8 | 119.5° | 120.1° |
| C6 | C1 | O | 110.0° | 119.6° |
| C6 | C1 | C2 | 121.1° | 120.9° |
| C1 | C6 | H9 | 119.8° | 119.5° |
| O1 | C12 | O2 | 124.0° | 120.0° |
| O1 | C12 | C11 | 123.1° | 120.0° |
| C1 | O | C | 118.8° | 117.0° |
| O | C1 | C2 | 128.9° | 119.6° |
| O | C | H10 | 109.5° | 109.4° |
| O | C | H11 | 109.5° | 109.4° |
| O | C | H12 | 109.5° | 109.5° |
| C7 | C4 | C3 | 118.9° | 119.3° |
| C4 | C7 | C8 | 121.5° | 119.6° |
| C4 | C7 | H7 | 119.2° | 120.2° |
| C4 | C3 | C2 | 119.1° | 119.4° |
| C4 | C3 | C10 | 118.2° | 119.3° |
| C7 | C8 | C11 | 120.8° | 119.5° |
| C7 | C8 | C9 | 119.0° | 121.1° |
| C8 | C7 | H7 | 119.2° | 120.2° |
| C1 | C2 | C3 | 119.9° | 119.6° |
| C1 | C2 | H6 | 120.1° | 120.2° |
| O2 | C12 | C11 | 112.9° | 120.0° |
| C12 | O2 | H4 | 109.5° | 117.0° |
| C12 | C11 | C8 | 115.0° | 109.5° |
| C12 | C11 | H2 | 108.1° | 109.5° |
| C12 | C11 | H3 | 108.1° | 109.5° |
| C11 | C8 | C9 | 120.0° | 119.5° |
| C8 | C11 | H2 | 108.1° | 109.5° |
| C8 | C11 | H3 | 108.1° | 109.4° |
| C8 | C9 | C10 | 121.4° | 120.9° |
| C8 | C9 | H5 | 119.3° | 119.5° |
| C2 | C3 | C10 | 122.6° | 121.2° |
| C3 | C2 | H6 | 120.1° | 120.2° |
| C3 | C10 | C9 | 120.9° | 119.7° |
| C3 | C10 | H1 | 119.5° | 120.2° |
| C9 | C10 | H1 | 119.5° | 120.2° |
| C10 | C9 | H5 | 119.3° | 119.5° |
| H2 | C11 | H3 | 109.5° | 109.4° |
| H10 | C | H11 | 109.5° | 109.5° |
| H10 | C | H12 | 109.5° | 109.5° |
| H11 | C | H12 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C5 | C4 | H8 | 180.0° | 179.9° |
| C5 | C6 | C1 | H9 | 180.0° | 180.0° |
| C5 | C6 | C1 | O | 177.1° | 179.9° |
| C6 | C5 | C4 | C7 | 175.6° | 180.0° |
| C6 | C5 | C4 | C3 | 1.2° | 0.2° |
| C5 | C6 | C1 | C2 | 1.0° | 0.2° |
| C4 | C5 | C6 | C1 | 0.4° | 0.0° |
| C5 | C4 | C7 | C3 | 176.8° | 179.7° |
| C5 | C4 | C7 | C8 | 176.0° | 180.0° |
| C5 | C4 | C3 | C2 | 0.7° | 0.2° |
| C5 | C4 | C3 | C10 | 178.2° | 179.8° |
| C5 | C4 | C7 | H7 | 4.0° | 0.2° |
| C4 | C5 | C6 | H9 | 179.6° | 180.0° |
| C6 | C1 | O | C2 | 177.8° | 179.9° |
| C6 | C1 | O | C | 177.6° | 0.1° |
| C6 | C1 | C2 | C3 | 1.4° | 0.2° |
| C6 | C1 | C2 | H6 | 178.6° | 179.8° |
| C1 | C6 | C5 | H8 | 179.6° | 179.9° |
| O1 | C12 | O2 | C11 | 179.1° | 179.9° |
| O1 | C12 | C11 | C8 | 110.1° | 0.0° |
| O1 | C12 | C11 | H2 | 10.7° | 120.0° |
| O1 | C12 | C11 | H3 | 129.1° | 120.0° |
| O1 | C12 | O2 | H4 | 0.0° | 0.1° |
| O | C1 | C2 | C3 | 176.2° | 179.9° |
| O | C1 | C2 | H6 | 3.8° | 0.0° |
| O | C1 | C6 | H9 | 2.9° | 0.1° |
| C1 | O | C | H10 | 180.0° | 59.9° |
| C1 | O | C | H11 | 60.0° | 60.0° |
| C1 | O | C | H12 | 60.0° | 180.0° |
| C | O | C1 | C2 | 0.3° | 179.8° |
| O | C | H10 | H11 | 120.0° | 119.9° |
| O | C | H10 | H12 | 120.0° | 120.0° |
| O | C | H11 | H12 | 120.0° | 120.0° |
| C4 | C7 | C8 | H7 | 180.0° | 179.8° |
| C4 | C7 | C8 | C11 | 172.4° | 179.8° |
| C4 | C7 | C8 | C9 | 2.7° | 0.3° |
| C7 | C4 | C3 | C2 | 176.2° | 180.0° |
| C7 | C4 | C3 | C10 | 1.3° | 0.0° |
| C7 | C4 | C5 | H8 | 4.4° | 0.0° |
| C3 | C4 | C7 | C8 | 0.9° | 0.3° |
| C4 | C3 | C2 | C1 | 0.6° | 0.0° |
| C4 | C3 | C2 | C10 | 177.3° | 180.0° |
| C4 | C3 | C10 | C9 | 1.5° | 0.2° |
| C4 | C3 | C10 | H1 | 178.5° | 180.0° |
| C4 | C3 | C2 | H6 | 179.4° | 180.0° |
| C3 | C4 | C7 | H7 | 179.2° | 180.0° |
| C3 | C4 | C5 | H8 | 178.8° | 179.7° |
| C7 | C8 | C11 | C12 | 81.6° | 90.0° |
| C7 | C8 | C11 | C9 | 175.0° | 180.0° |
| C7 | C8 | C9 | C10 | 2.4° | 0.0° |
| C7 | C8 | C11 | H2 | 39.2° | 150.0° |
| C7 | C8 | C11 | H3 | 157.6° | 30.0° |
| C7 | C8 | C9 | H5 | 177.6° | 179.9° |
| C1 | C2 | C3 | H6 | 180.0° | 180.0° |
| C1 | C2 | C3 | C10 | 176.8° | 180.0° |
| C2 | C1 | C6 | H9 | 179.0° | 179.8° |
| O2 | C12 | C11 | C8 | 70.8° | 179.9° |
| O2 | C12 | C11 | H2 | 168.4° | 60.0° |
| O2 | C12 | C11 | H3 | 50.1° | 60.0° |
| C12 | C11 | C8 | H2 | 120.8° | 120.0° |
| C12 | C11 | C8 | H3 | 120.8° | 120.0° |
| C12 | C11 | C8 | C9 | 103.4° | 90.0° |
| C12 | C11 | H2 | H3 | 117.4° | 120.1° |
| C11 | C12 | O2 | H4 | 179.1° | 180.0° |
| C11 | C8 | C9 | C10 | 172.7° | 180.0° |
| C8 | C11 | H2 | H3 | 117.5° | 119.9° |
| C11 | C8 | C9 | H5 | 7.3° | 0.1° |
| C11 | C8 | C7 | H7 | 7.6° | 0.0° |
| C8 | C9 | C10 | C3 | 0.3° | 0.2° |
| C8 | C9 | C10 | H5 | 180.0° | 179.9° |
| C8 | C9 | C10 | H1 | 179.7° | 180.0° |
| C9 | C8 | C11 | H2 | 135.8° | 30.0° |
| C9 | C8 | C11 | H3 | 17.4° | 149.9° |
| C9 | C8 | C7 | H7 | 177.3° | 180.0° |
| C2 | C3 | C10 | C9 | 175.8° | 179.8° |
| C2 | C3 | C10 | H1 | 4.2° | 0.0° |
| C3 | C10 | C9 | H1 | 180.0° | 179.8° |
| C3 | C10 | C9 | H5 | 179.7° | 179.7° |
| C10 | C3 | C2 | H6 | 3.2° | 0.0° |
| H1 | C10 | C9 | H5 | 0.3° | 0.1° |
| H8 | C5 | C6 | H9 | 0.4° | 0.0° |
| H10 | C | H11 | H12 | 120.0° | 120.0° |
