PWW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O6 | C24 | doub | 1.21Å | 1.31Å | |
| C24 | O5 | sing | 1.35Å | 1.22Å | |
| C24 | C23 | sing | 1.47Å | 1.48Å | |
| C22 | C23 | doub | 1.40Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.37Å | 1.38Å | Aromatic |
| C23 | C25 | sing | 1.40Å | 1.38Å | Aromatic |
| C21 | C20 | doub | 1.40Å | 1.39Å | Aromatic |
| O4 | C18 | doub | 1.21Å | 1.23Å | |
| C25 | C26 | doub | 1.37Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.51Å | 1.50Å | |
| C18 | N7 | sing | 1.35Å | 1.34Å | |
| C20 | C26 | sing | 1.40Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.47Å | 1.46Å | |
| C17 | C16 | sing | 1.53Å | 1.52Å | |
| N8 | N7 | sing | 1.40Å | 1.38Å | |
| N8 | C19 | doub | 1.30Å | 1.28Å | |
| C16 | C15 | sing | 1.53Å | 1.52Å | |
| C15 | C14 | sing | 1.51Å | 1.51Å | |
| C14 | O3 | doub | 1.21Å | 1.23Å | |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C16 | H4 | sing | 1.09Å | 1.10Å | |
| C16 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C19 | H8 | sing | 1.08Å | 1.08Å | |
| C21 | H10 | sing | 1.08Å | 1.08Å | |
| C22 | H11 | sing | 1.08Å | 1.08Å | |
| C25 | H12 | sing | 1.08Å | 1.08Å | |
| C26 | H13 | sing | 1.08Å | 1.08Å | |
| O5 | H14 | sing | 0.97Å | 0.95Å | |
| N7 | H9 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O6 | C24 | O5 | 123.4° | 120.0° |
| O6 | C24 | C23 | 114.4° | 120.0° |
| O5 | C24 | C23 | 122.2° | 120.0° |
| C24 | O5 | H14 | 109.5° | 117.0° |
| C24 | C23 | C22 | 120.4° | 120.0° |
| C24 | C23 | C25 | 120.5° | 120.0° |
| C23 | C22 | C21 | 120.6° | 120.0° |
| C22 | C23 | C25 | 119.1° | 120.0° |
| C23 | C22 | H11 | 119.7° | 119.9° |
| C22 | C21 | C20 | 120.7° | 120.0° |
| C22 | C21 | H10 | 119.7° | 120.0° |
| C21 | C22 | H11 | 119.7° | 120.0° |
| C23 | C25 | C26 | 120.5° | 120.0° |
| C23 | C25 | H12 | 119.8° | 120.0° |
| C21 | C20 | C26 | 118.4° | 120.0° |
| C21 | C20 | C19 | 120.9° | 120.0° |
| C20 | C21 | H10 | 119.7° | 120.0° |
| O4 | C18 | C17 | 123.1° | 120.0° |
| O4 | C18 | N7 | 120.0° | 120.0° |
| C25 | C26 | C20 | 120.8° | 120.0° |
| C26 | C25 | H12 | 119.8° | 120.0° |
| C25 | C26 | H13 | 119.6° | 120.0° |
| C17 | C18 | N7 | 116.9° | 120.0° |
| C18 | C17 | C16 | 113.3° | 109.5° |
| C18 | C17 | H6 | 108.5° | 109.4° |
| C18 | C17 | H7 | 108.5° | 109.4° |
| C18 | N7 | N8 | 120.8° | 120.0° |
| C18 | N7 | H9 | 119.6° | 119.9° |
| C26 | C20 | C19 | 120.7° | 120.0° |
| C20 | C26 | H13 | 119.6° | 119.9° |
| C20 | C19 | N8 | 121.5° | 120.0° |
| C20 | C19 | H8 | 119.3° | 120.0° |
| C17 | C16 | C15 | 111.1° | 109.5° |
| C17 | C16 | H4 | 109.0° | 109.4° |
| C17 | C16 | H5 | 109.1° | 109.5° |
| C16 | C17 | H6 | 108.5° | 109.5° |
| C16 | C17 | H7 | 108.5° | 109.5° |
| N7 | N8 | C19 | 115.1° | 120.0° |
| N8 | N7 | H9 | 119.6° | 120.1° |
| N8 | C19 | H8 | 119.2° | 120.0° |
| C16 | C15 | C14 | 112.5° | 109.5° |
| C16 | C15 | H2 | 108.7° | 109.5° |
| C16 | C15 | H3 | 108.7° | 109.5° |
| C15 | C16 | H4 | 109.1° | 109.5° |
| C15 | C16 | H5 | 109.0° | 109.5° |
| C15 | C14 | O3 | 122.0° | 120.1° |
| C15 | C14 | H1 | 119.0° | 120.0° |
| C14 | C15 | H2 | 108.7° | 109.5° |
| C14 | C15 | H3 | 108.7° | 109.5° |
| O3 | C14 | H1 | 119.0° | 119.9° |
| H2 | C15 | H3 | 109.5° | 109.4° |
| H4 | C16 | H5 | 109.5° | 109.5° |
| H6 | C17 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6 | C24 | O5 | C23 | 179.9° | 179.9° |
| O6 | C24 | C23 | C22 | 3.4° | 0.0° |
| O6 | C24 | C23 | C25 | 176.6° | 179.9° |
| O6 | C24 | O5 | H14 | 0.0° | 0.1° |
| O5 | C24 | C23 | C22 | 176.5° | 180.0° |
| O5 | C24 | C23 | C25 | 3.4° | 0.0° |
| C24 | C23 | C22 | C25 | 179.9° | 180.0° |
| C24 | C23 | C22 | C21 | 179.8° | 180.0° |
| C24 | C23 | C25 | C26 | 179.9° | 180.0° |
| C24 | C23 | C22 | H11 | 0.3° | 0.1° |
| C24 | C23 | C25 | H12 | 0.1° | 0.1° |
| C23 | C24 | O5 | H14 | 179.9° | 180.0° |
| C23 | C22 | C21 | H11 | 180.0° | 179.9° |
| C23 | C22 | C21 | C20 | 1.0° | 0.1° |
| C22 | C23 | C25 | C26 | 0.1° | 0.0° |
| C23 | C22 | C21 | H10 | 179.0° | 180.0° |
| C22 | C23 | C25 | H12 | 179.9° | 180.0° |
| C21 | C22 | C23 | C25 | 0.2° | 0.1° |
| C22 | C21 | C20 | H10 | 180.0° | 180.0° |
| C22 | C21 | C20 | C26 | 1.7° | 0.1° |
| C22 | C21 | C20 | C19 | 179.2° | 179.7° |
| C23 | C25 | C26 | H12 | 180.0° | 179.9° |
| C23 | C25 | C26 | C20 | 0.8° | 0.0° |
| C25 | C23 | C22 | H11 | 179.8° | 180.0° |
| C23 | C25 | C26 | H13 | 179.2° | 179.7° |
| C21 | C20 | C26 | C25 | 1.6° | 0.1° |
| C21 | C20 | C26 | C19 | 177.5° | 179.8° |
| C21 | C20 | C19 | N8 | 13.2° | 0.2° |
| C21 | C20 | C19 | H8 | 166.8° | 179.7° |
| C20 | C21 | C22 | H11 | 179.0° | 180.0° |
| C21 | C20 | C26 | H13 | 178.4° | 179.7° |
| O4 | C18 | C17 | N7 | 179.9° | 180.0° |
| O4 | C18 | C17 | C16 | 169.6° | 0.0° |
| O4 | C18 | N7 | N8 | 11.1° | 0.0° |
| O4 | C18 | C17 | H6 | 49.0° | 120.0° |
| O4 | C18 | C17 | H7 | 69.8° | 120.0° |
| O4 | C18 | N7 | H9 | 168.9° | 180.0° |
| C25 | C26 | C20 | H13 | 180.0° | 179.7° |
| C25 | C26 | C20 | C19 | 179.1° | 179.7° |
| C18 | C17 | C16 | H6 | 120.6° | 119.9° |
| C18 | C17 | C16 | H7 | 120.5° | 120.0° |
| C17 | C18 | N7 | N8 | 169.0° | 180.0° |
| C18 | C17 | C16 | C15 | 135.5° | 180.0° |
| C18 | C17 | C16 | H4 | 104.2° | 60.0° |
| C18 | C17 | C16 | H5 | 15.3° | 60.0° |
| C18 | C17 | H6 | H7 | 118.2° | 119.9° |
| C17 | C18 | N7 | H9 | 11.0° | 0.0° |
| N7 | C18 | C17 | C16 | 10.2° | 180.0° |
| C18 | N7 | N8 | H9 | 180.0° | 180.0° |
| C18 | N7 | N8 | C19 | 174.5° | 180.0° |
| N7 | C18 | C17 | H6 | 130.8° | 60.0° |
| N7 | C18 | C17 | H7 | 110.3° | 60.0° |
| C26 | C20 | C19 | N8 | 164.2° | 180.0° |
| C26 | C20 | C19 | H8 | 15.8° | 0.0° |
| C26 | C20 | C21 | H10 | 178.3° | 180.0° |
| C20 | C26 | C25 | H12 | 179.2° | 180.0° |
| C20 | C19 | N8 | N7 | 157.6° | 180.0° |
| C20 | C19 | N8 | H8 | 180.0° | 180.0° |
| C19 | C20 | C21 | H10 | 0.8° | 0.3° |
| C19 | C20 | C26 | H13 | 0.9° | 0.0° |
| C17 | C16 | C15 | H4 | 120.2° | 119.9° |
| C17 | C16 | C15 | H5 | 120.3° | 120.0° |
| C17 | C16 | C15 | C14 | 141.9° | 180.0° |
| C17 | C16 | C15 | H2 | 21.5° | 60.1° |
| C17 | C16 | C15 | H3 | 97.6° | 59.9° |
| C17 | C16 | H4 | H5 | 119.3° | 120.0° |
| C16 | C17 | H6 | H7 | 118.2° | 120.1° |
| N7 | N8 | C19 | H8 | 22.4° | 0.0° |
| C19 | N8 | N7 | H9 | 5.5° | 0.0° |
| C16 | C15 | C14 | H2 | 120.5° | 120.0° |
| C16 | C15 | C14 | H3 | 120.4° | 120.1° |
| C16 | C15 | C14 | O3 | 65.4° | 125.0° |
| C16 | C15 | C14 | H1 | 114.6° | 55.3° |
| C16 | C15 | H2 | H3 | 118.6° | 120.0° |
| C15 | C16 | H4 | H5 | 119.2° | 120.0° |
| C15 | C16 | C17 | H6 | 14.9° | 60.1° |
| C15 | C16 | C17 | H7 | 104.0° | 60.0° |
| C15 | C14 | O3 | H1 | 180.0° | 179.7° |
| C14 | C15 | H2 | H3 | 118.6° | 120.0° |
| C14 | C15 | C16 | H4 | 97.8° | 60.0° |
| C14 | C15 | C16 | H5 | 21.7° | 60.0° |
| O3 | C14 | C15 | H2 | 174.1° | 115.0° |
| O3 | C14 | C15 | H3 | 55.0° | 5.0° |
| H1 | C14 | C15 | H2 | 5.9° | 64.7° |
| H1 | C14 | C15 | H3 | 125.0° | 175.3° |
| H2 | C15 | C16 | H4 | 141.7° | 180.0° |
| H2 | C15 | C16 | H5 | 98.8° | 60.0° |
| H3 | C15 | C16 | H4 | 22.6° | 60.0° |
| H3 | C15 | C16 | H5 | 142.1° | 180.0° |
| H4 | C16 | C17 | H6 | 135.2° | 180.0° |
| H4 | C16 | C17 | H7 | 16.3° | 60.0° |
| H5 | C16 | C17 | H6 | 105.3° | 60.0° |
| H5 | C16 | C17 | H7 | 135.8° | 180.0° |
| H10 | C21 | C22 | H11 | 1.0° | 0.0° |
| H12 | C25 | C26 | H13 | 0.8° | 0.3° |
