PWN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C14 | doub | 1.21Å | 1.23Å | |
| C14 | C15 | sing | 1.51Å | 1.50Å | |
| C15 | C16 | sing | 1.53Å | 1.48Å | |
| C16 | C17 | sing | 1.51Å | 1.50Å | |
| C17 | N7 | sing | 1.35Å | 1.34Å | |
| C17 | O4 | doub | 1.21Å | 1.23Å | |
| N7 | N8 | sing | 1.40Å | 1.37Å | |
| O6 | C25 | doub | 1.21Å | 1.32Å | |
| O5 | C25 | sing | 1.35Å | 1.23Å | |
| N8 | C18 | doub | 1.30Å | 1.27Å | |
| C18 | C19 | sing | 1.47Å | 1.46Å | |
| C25 | C24 | sing | 1.47Å | 1.51Å | |
| C19 | C24 | doub | 1.41Å | 1.40Å | Aromatic |
| C19 | C20 | sing | 1.40Å | 1.39Å | Aromatic |
| C24 | C23 | sing | 1.40Å | 1.39Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.38Å | Aromatic |
| 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 | |
| C18 | H6 | sing | 1.08Å | 1.08Å | |
| O5 | H7 | sing | 0.97Å | 0.95Å | |
| C20 | H8 | sing | 1.08Å | 1.08Å | |
| C21 | H9 | sing | 1.08Å | 1.08Å | |
| C22 | H10 | sing | 1.08Å | 1.08Å | |
| C23 | H11 | sing | 1.08Å | 1.08Å | |
| N7 | H12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C14 | C15 | 121.7° | 120.0° |
| O3 | C14 | H1 | 119.1° | 120.0° |
| C14 | C15 | C16 | 110.5° | 109.5° |
| C15 | C14 | H1 | 119.1° | 120.0° |
| C14 | C15 | H2 | 109.2° | 109.5° |
| C14 | C15 | H3 | 109.2° | 109.5° |
| C15 | C16 | C17 | 111.6° | 109.5° |
| C16 | C15 | H2 | 109.2° | 109.5° |
| C16 | C15 | H3 | 109.2° | 109.4° |
| C15 | C16 | H4 | 108.9° | 109.5° |
| C15 | C16 | H5 | 108.9° | 109.4° |
| C16 | C17 | N7 | 117.3° | 120.0° |
| C16 | C17 | O4 | 124.2° | 120.0° |
| C17 | C16 | H4 | 108.9° | 109.5° |
| C17 | C16 | H5 | 108.9° | 109.5° |
| N7 | C17 | O4 | 118.5° | 120.0° |
| C17 | N7 | N8 | 117.3° | 120.0° |
| C17 | N7 | H12 | 121.4° | 120.0° |
| N7 | N8 | C18 | 115.5° | 119.9° |
| N8 | N7 | H12 | 121.4° | 120.0° |
| O6 | C25 | O5 | 123.2° | 120.1° |
| O6 | C25 | C24 | 116.1° | 120.0° |
| O5 | C25 | C24 | 120.7° | 120.0° |
| C25 | O5 | H7 | 109.5° | 116.9° |
| N8 | C18 | C19 | 118.0° | 120.0° |
| N8 | C18 | H6 | 121.0° | 120.0° |
| C18 | C19 | C24 | 121.8° | 120.2° |
| C18 | C19 | C20 | 118.0° | 120.3° |
| C19 | C18 | H6 | 121.0° | 120.0° |
| C25 | C24 | C19 | 122.5° | 120.2° |
| C25 | C24 | C23 | 119.6° | 120.3° |
| C24 | C19 | C20 | 120.1° | 119.5° |
| C19 | C24 | C23 | 117.9° | 119.5° |
| C19 | C20 | C21 | 120.9° | 120.0° |
| C19 | C20 | H8 | 119.5° | 120.0° |
| C24 | C23 | C22 | 121.3° | 120.0° |
| C24 | C23 | H11 | 119.4° | 120.0° |
| C20 | C21 | C22 | 119.2° | 120.5° |
| C21 | C20 | H8 | 119.5° | 120.0° |
| C20 | C21 | H9 | 120.4° | 119.8° |
| C23 | C22 | C21 | 120.6° | 120.5° |
| C23 | C22 | H10 | 119.7° | 119.8° |
| C22 | C23 | H11 | 119.3° | 120.0° |
| C22 | C21 | H9 | 120.4° | 119.7° |
| C21 | C22 | H10 | 119.7° | 119.8° |
| H2 | C15 | H3 | 109.4° | 109.5° |
| H4 | C16 | H5 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C14 | C15 | H1 | 180.0° | 179.7° |
| O3 | C14 | C15 | C16 | 65.1° | 125.3° |
| O3 | C14 | C15 | H2 | 55.0° | 114.7° |
| O3 | C14 | C15 | H3 | 174.7° | 5.3° |
| C14 | C15 | C16 | H2 | 120.2° | 120.1° |
| C14 | C15 | C16 | H3 | 120.2° | 120.0° |
| C14 | C15 | C16 | C17 | 148.1° | 180.0° |
| C14 | C15 | H2 | H3 | 119.5° | 120.0° |
| C14 | C15 | C16 | H4 | 27.8° | 59.9° |
| C14 | C15 | C16 | H5 | 91.6° | 60.0° |
| C15 | C16 | C17 | H4 | 120.3° | 120.1° |
| C15 | C16 | C17 | H5 | 120.3° | 119.9° |
| C15 | C16 | C17 | N7 | 161.2° | 180.0° |
| C15 | C16 | C17 | O4 | 16.0° | 0.1° |
| C16 | C15 | C14 | H1 | 114.8° | 55.1° |
| C16 | C15 | H2 | H3 | 119.5° | 119.9° |
| C15 | C16 | H4 | H5 | 119.0° | 119.9° |
| C16 | C17 | N7 | O4 | 177.3° | 180.0° |
| C16 | C17 | N7 | N8 | 171.7° | 180.0° |
| C17 | C16 | C15 | H2 | 91.8° | 59.9° |
| C17 | C16 | C15 | H3 | 27.9° | 60.0° |
| C17 | C16 | H4 | H5 | 119.0° | 120.0° |
| C16 | C17 | N7 | H12 | 8.3° | 0.0° |
| C17 | N7 | N8 | H12 | 180.0° | 180.0° |
| C17 | N7 | N8 | C18 | 152.3° | 180.0° |
| N7 | C17 | C16 | H4 | 40.9° | 59.9° |
| N7 | C17 | C16 | H5 | 78.5° | 60.0° |
| O4 | C17 | N7 | N8 | 10.9° | 0.0° |
| O4 | C17 | C16 | H4 | 136.3° | 120.0° |
| O4 | C17 | C16 | H5 | 104.3° | 120.0° |
| O4 | C17 | N7 | H12 | 169.1° | 180.0° |
| N7 | N8 | C18 | C19 | 163.7° | 180.0° |
| N7 | N8 | C18 | H6 | 16.3° | 0.0° |
| O6 | C25 | O5 | C24 | 178.9° | 180.0° |
| O6 | C25 | C24 | C19 | 59.1° | 55.5° |
| O6 | C25 | C24 | C23 | 123.6° | 124.8° |
| O6 | C25 | O5 | H7 | 0.0° | 0.0° |
| O5 | C25 | C24 | C19 | 121.9° | 124.5° |
| O5 | C25 | C24 | C23 | 55.4° | 55.2° |
| N8 | C18 | C19 | H6 | 180.0° | 180.0° |
| N8 | C18 | C19 | C24 | 177.8° | 5.8° |
| N8 | C18 | C19 | C20 | 3.6° | 174.4° |
| C18 | N8 | N7 | H12 | 27.7° | 0.0° |
| C18 | C19 | C24 | C25 | 2.5° | 0.0° |
| C18 | C19 | C24 | C20 | 178.6° | 179.8° |
| C18 | C19 | C24 | C23 | 179.9° | 179.7° |
| C18 | C19 | C20 | C21 | 179.3° | 180.0° |
| C18 | C19 | C20 | H8 | 0.7° | 0.1° |
| C25 | C24 | C19 | C23 | 177.3° | 179.7° |
| C25 | C24 | C19 | C20 | 178.8° | 179.8° |
| C25 | C24 | C23 | C22 | 179.3° | 179.7° |
| C24 | C25 | O5 | H7 | 178.9° | 180.0° |
| C25 | C24 | C23 | H11 | 0.7° | 0.1° |
| C24 | C19 | C20 | C21 | 0.7° | 0.3° |
| C19 | C24 | C23 | C22 | 1.9° | 0.6° |
| C24 | C19 | C18 | H6 | 2.2° | 174.1° |
| C24 | C19 | C20 | H8 | 179.4° | 179.7° |
| C19 | C24 | C23 | H11 | 178.1° | 179.8° |
| C20 | C19 | C24 | C23 | 1.5° | 0.6° |
| C19 | C20 | C21 | H8 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.2° | 0.0° |
| C20 | C19 | C18 | H6 | 176.5° | 5.7° |
| C19 | C20 | C21 | H9 | 179.9° | 180.0° |
| C24 | C23 | C22 | H11 | 180.0° | 179.6° |
| C24 | C23 | C22 | C21 | 1.5° | 0.3° |
| C24 | C23 | C22 | H10 | 178.5° | 179.7° |
| C20 | C21 | C22 | C23 | 0.5° | 0.0° |
| C20 | C21 | C22 | H9 | 180.0° | 180.0° |
| C20 | C21 | C22 | H10 | 179.4° | 180.0° |
| C23 | C22 | C21 | H10 | 180.0° | 180.0° |
| C23 | C22 | C21 | H9 | 179.5° | 180.0° |
| C22 | C21 | C20 | H8 | 179.9° | 180.0° |
| C21 | C22 | C23 | H11 | 178.6° | 180.0° |
| H1 | C14 | C15 | H2 | 125.0° | 65.0° |
| H1 | C14 | C15 | H3 | 5.3° | 175.0° |
| H2 | C15 | C16 | H4 | 147.9° | 180.0° |
| H2 | C15 | C16 | H5 | 28.6° | 60.0° |
| H3 | C15 | C16 | H4 | 92.4° | 60.1° |
| H3 | C15 | C16 | H5 | 148.2° | NaN° |
| H8 | C20 | C21 | H9 | 0.1° | 0.0° |
| H9 | C21 | C22 | H10 | 0.6° | 0.0° |
| H10 | C22 | C23 | H11 | 1.4° | 0.0° |
