PWQ
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 | 1.51Å | |
| C15 | C16 | sing | 1.53Å | 1.50Å | |
| O5 | C23 | doub | 1.22Å | 1.22Å | |
| C24 | C25 | doub | 1.37Å | 1.38Å | Aromatic |
| C24 | C22 | sing | 1.40Å | 1.39Å | Aromatic |
| C25 | C19 | sing | 1.40Å | 1.39Å | Aromatic |
| C23 | C22 | sing | 1.48Å | 1.48Å | |
| C23 | O6 | sing | 1.35Å | 1.31Å | |
| C16 | C17 | sing | 1.51Å | 1.50Å | |
| O4 | C17 | doub | 1.21Å | 1.23Å | |
| C17 | N7 | sing | 1.35Å | 1.34Å | |
| C22 | C21 | doub | 1.40Å | 1.38Å | Aromatic |
| N8 | N7 | sing | 1.40Å | 1.38Å | |
| N8 | C18 | doub | 1.30Å | 1.28Å | |
| C19 | C18 | sing | 1.47Å | 1.46Å | |
| C19 | C20 | doub | 1.40Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.37Å | 1.38Å | Aromatic |
| C15 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C18 | H3 | sing | 1.08Å | 1.08Å | |
| C20 | H5 | sing | 1.08Å | 1.08Å | |
| C21 | H6 | sing | 1.08Å | 1.08Å | |
| C24 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C25 | H11 | sing | 1.08Å | 1.08Å | |
| N7 | H12 | sing | 0.97Å | 1.00Å | |
| O6 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C14 | C15 | 121.7° | 120.0° |
| O3 | C14 | H8 | 119.1° | 120.0° |
| C14 | C15 | C16 | 113.0° | 109.4° |
| C14 | C15 | H1 | 108.6° | 109.5° |
| C14 | C15 | H2 | 108.6° | 109.5° |
| C15 | C14 | H8 | 119.1° | 120.0° |
| C15 | C16 | C17 | 112.8° | 109.5° |
| C16 | C15 | H1 | 108.6° | 109.4° |
| C16 | C15 | H2 | 108.6° | 109.5° |
| C15 | C16 | H9 | 108.6° | 109.5° |
| C15 | C16 | H10 | 108.6° | 109.5° |
| O5 | C23 | C22 | 122.4° | 120.0° |
| O5 | C23 | O6 | 123.4° | 120.0° |
| C25 | C24 | C22 | 120.6° | 120.0° |
| C24 | C25 | C19 | 120.5° | 120.0° |
| C25 | C24 | H7 | 119.7° | 120.0° |
| C24 | C25 | H11 | 119.7° | 120.0° |
| C24 | C22 | C23 | 120.8° | 120.0° |
| C24 | C22 | C21 | 119.2° | 120.0° |
| C22 | C24 | H7 | 119.7° | 120.0° |
| C25 | C19 | C18 | 121.8° | 120.0° |
| C25 | C19 | C20 | 118.5° | 120.0° |
| C19 | C25 | H11 | 119.8° | 120.0° |
| C22 | C23 | O6 | 114.3° | 120.0° |
| C23 | C22 | C21 | 120.0° | 120.0° |
| C23 | O6 | H14 | 109.5° | 117.0° |
| C16 | C17 | O4 | 123.9° | 120.0° |
| C16 | C17 | N7 | 115.5° | 120.0° |
| C17 | C16 | H9 | 108.6° | 109.4° |
| C17 | C16 | H10 | 108.6° | 109.5° |
| O4 | C17 | N7 | 120.6° | 120.0° |
| C17 | N7 | N8 | 122.3° | 120.0° |
| C17 | N7 | H12 | 118.9° | 120.0° |
| C22 | C21 | C20 | 120.3° | 120.0° |
| C22 | C21 | H6 | 119.9° | 120.0° |
| N7 | N8 | C18 | 113.4° | 120.0° |
| N8 | N7 | H12 | 118.8° | 120.0° |
| N8 | C18 | C19 | 123.6° | 120.0° |
| N8 | C18 | H3 | 118.2° | 120.0° |
| C18 | C19 | C20 | 119.7° | 120.0° |
| C19 | C18 | H3 | 118.2° | 120.0° |
| C19 | C20 | C21 | 121.0° | 120.0° |
| C19 | C20 | H5 | 119.5° | 120.0° |
| C21 | C20 | H5 | 119.5° | 120.0° |
| C20 | C21 | H6 | 119.8° | 120.0° |
| H1 | C15 | H2 | 109.5° | 109.5° |
| H9 | C16 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C14 | C15 | H8 | 180.0° | 180.0° |
| O3 | C14 | C15 | C16 | 82.3° | 125.0° |
| O3 | C14 | C15 | H1 | 38.3° | 115.1° |
| O3 | C14 | C15 | H2 | 157.2° | 5.0° |
| C14 | C15 | C16 | H1 | 120.6° | 120.0° |
| C14 | C15 | C16 | H2 | 120.5° | 120.0° |
| C14 | C15 | C16 | C17 | 34.4° | 180.0° |
| C14 | C15 | H1 | H2 | 118.4° | 120.1° |
| C14 | C15 | C16 | H9 | 154.9° | 60.0° |
| C14 | C15 | C16 | H10 | 86.1° | 60.0° |
| C15 | C16 | C17 | H9 | 120.5° | 120.0° |
| C15 | C16 | C17 | H10 | 120.5° | 120.0° |
| C15 | C16 | C17 | O4 | 60.3° | 0.0° |
| C15 | C16 | C17 | N7 | 120.1° | 180.0° |
| C16 | C15 | H1 | H2 | 118.4° | 120.0° |
| C16 | C15 | C14 | H8 | 97.7° | 55.0° |
| C15 | C16 | H9 | H10 | 118.4° | 120.0° |
| O5 | C23 | C22 | C24 | 3.7° | 180.0° |
| O5 | C23 | C22 | O6 | 179.3° | 180.0° |
| O5 | C23 | C22 | C21 | 176.5° | 0.0° |
| O5 | C23 | O6 | H14 | 0.0° | 0.0° |
| C25 | C24 | C22 | H7 | 180.0° | 179.5° |
| C24 | C25 | C19 | H11 | 180.0° | 179.5° |
| C25 | C24 | C22 | C23 | 180.0° | 179.8° |
| C25 | C24 | C22 | C21 | 0.1° | 0.3° |
| C24 | C25 | C19 | C18 | 179.7° | 179.8° |
| C24 | C25 | C19 | C20 | 0.5° | 0.5° |
| C22 | C24 | C25 | C19 | 0.2° | 0.5° |
| C24 | C22 | C23 | C21 | 179.8° | 180.0° |
| C24 | C22 | C23 | O6 | 175.7° | 0.0° |
| C24 | C22 | C21 | C20 | 0.2° | 0.0° |
| C24 | C22 | C21 | H6 | 179.9° | 180.0° |
| C22 | C24 | C25 | H11 | 179.8° | 180.0° |
| C25 | C19 | C18 | N8 | 4.8° | 0.2° |
| C25 | C19 | C18 | C20 | 179.2° | 179.7° |
| C25 | C19 | C20 | C21 | 0.5° | 0.3° |
| C25 | C19 | C18 | H3 | 175.2° | 179.7° |
| C25 | C19 | C20 | H5 | 179.6° | 179.7° |
| C19 | C25 | C24 | H7 | 179.8° | 180.0° |
| C23 | C22 | C21 | C20 | 180.0° | 180.0° |
| C23 | C22 | C21 | H6 | 0.0° | 0.0° |
| C23 | C22 | C24 | H7 | 0.0° | 0.2° |
| C22 | C23 | O6 | H14 | 179.3° | 180.0° |
| O6 | C23 | C22 | C21 | 4.2° | 180.0° |
| C16 | C17 | O4 | N7 | 179.6° | 180.0° |
| C16 | C17 | N7 | N8 | 177.1° | 179.9° |
| C17 | C16 | C15 | H1 | 86.2° | 60.0° |
| C17 | C16 | C15 | H2 | 154.9° | 60.0° |
| C17 | C16 | H9 | H10 | 118.5° | 120.0° |
| C16 | C17 | N7 | H12 | 2.9° | 0.0° |
| O4 | C17 | N7 | N8 | 3.2° | 0.0° |
| O4 | C17 | C16 | H9 | 60.2° | 120.0° |
| O4 | C17 | C16 | H10 | 179.2° | 120.0° |
| O4 | C17 | N7 | H12 | 176.8° | 179.9° |
| C17 | N7 | N8 | H12 | 180.0° | 179.9° |
| C17 | N7 | N8 | C18 | 168.9° | 180.0° |
| N7 | C17 | C16 | H9 | 119.4° | 60.0° |
| N7 | C17 | C16 | H10 | 0.4° | 60.0° |
| C22 | C21 | C20 | C19 | 0.1° | 0.0° |
| C22 | C21 | C20 | H6 | 180.0° | 180.0° |
| C22 | C21 | C20 | H5 | 179.9° | 180.0° |
| C21 | C22 | C24 | H7 | 179.9° | 179.8° |
| N7 | N8 | C18 | C19 | 171.7° | 180.0° |
| N7 | N8 | C18 | H3 | 8.3° | 0.1° |
| N8 | C18 | C19 | H3 | 180.0° | 179.9° |
| N8 | C18 | C19 | C20 | 176.0° | 180.0° |
| C18 | N8 | N7 | H12 | 11.1° | 0.1° |
| C18 | C19 | C20 | C21 | 179.7° | 180.0° |
| C18 | C19 | C20 | H5 | 0.3° | 0.0° |
| C18 | C19 | C25 | H11 | 0.3° | 0.3° |
| C19 | C20 | C21 | H5 | 180.0° | 180.0° |
| C20 | C19 | C18 | H3 | 4.0° | 0.1° |
| C19 | C20 | C21 | H6 | 179.9° | 180.0° |
| C20 | C19 | C25 | H11 | 179.5° | 180.0° |
| H1 | C15 | C14 | H8 | 141.8° | 64.9° |
| H1 | C15 | C16 | H9 | 34.4° | 180.0° |
| H1 | C15 | C16 | H10 | 153.3° | 59.9° |
| H2 | C15 | C14 | H8 | 22.8° | 175.0° |
| H2 | C15 | C16 | H9 | 84.6° | 59.9° |
| H2 | C15 | C16 | H10 | 34.4° | 180.0° |
| H5 | C20 | C21 | H6 | 0.1° | 0.0° |
| H7 | C24 | C25 | H11 | 0.2° | 0.5° |
