QWS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C16 | doub | 1.36Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C18 | sing | 1.40Å | 1.38Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | doub | 1.41Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.42Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.36Å | 1.38Å | Aromatic |
| C13 | C17 | sing | 1.41Å | 1.39Å | Aromatic |
| C13 | N1 | sing | 1.40Å | 1.42Å | |
| C17 | C22 | doub | 1.40Å | 1.38Å | Aromatic |
| N1 | N2 | sing | 1.28Å | 1.34Å | Aromatic |
| N1 | C5 | sing | 1.36Å | 1.38Å | Aromatic |
| C20 | C21 | doub | 1.40Å | 1.39Å | Aromatic |
| N2 | C3 | doub | 1.32Å | 1.33Å | Aromatic |
| C5 | C4 | doub | 1.36Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.37Å | 1.38Å | Aromatic |
| C21 | O23 | sing | 1.36Å | 1.39Å | |
| C3 | C4 | sing | 1.42Å | 1.42Å | Aromatic |
| C3 | C10 | sing | 1.47Å | 1.44Å | |
| C4 | N6 | sing | 1.40Å | 1.40Å | |
| O9 | C7 | doub | 1.22Å | 1.23Å | |
| N11 | C10 | sing | 1.35Å | 1.37Å | |
| C10 | O12 | doub | 1.22Å | 1.22Å | |
| N6 | C7 | sing | 1.35Å | 1.37Å | |
| O23 | C24 | sing | 1.43Å | 1.45Å | |
| C7 | N8 | sing | 1.35Å | 1.37Å | |
| C26 | C24 | sing | 1.53Å | 1.52Å | |
| C24 | C25 | sing | 1.53Å | 1.52Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| N6 | H2 | sing | 0.97Å | 1.00Å | |
| N8 | H3 | sing | 0.97Å | 1.00Å | |
| N8 | H4 | sing | 0.97Å | 1.00Å | |
| N11 | H5 | sing | 0.97Å | 1.00Å | |
| N11 | H6 | sing | 0.97Å | 1.00Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C19 | H10 | sing | 1.08Å | 1.08Å | |
| C20 | H11 | sing | 1.08Å | 1.08Å | |
| C22 | H12 | sing | 1.08Å | 1.08Å | |
| C24 | H13 | sing | 1.09Å | 1.10Å | |
| C25 | H14 | sing | 1.09Å | 1.10Å | |
| C25 | H15 | sing | 1.09Å | 1.10Å | |
| C25 | H16 | sing | 1.09Å | 1.10Å | |
| C26 | H17 | sing | 1.09Å | 1.10Å | |
| C26 | H18 | sing | 1.09Å | 1.10Å | |
| C26 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C15 | C14 | 119.3° | 121.1° |
| C15 | C16 | C18 | 121.2° | 120.0° |
| C16 | C15 | H8 | 120.4° | 119.5° |
| C15 | C16 | H9 | 119.4° | 120.0° |
| C15 | C14 | C13 | 119.5° | 120.8° |
| C15 | C14 | H7 | 120.2° | 119.6° |
| C14 | C15 | H8 | 120.4° | 119.5° |
| C16 | C18 | C19 | 120.2° | 121.2° |
| C16 | C18 | C17 | 120.0° | 119.5° |
| C18 | C16 | H9 | 119.4° | 120.1° |
| C14 | C13 | C17 | 121.3° | 119.4° |
| C14 | C13 | N1 | 117.6° | 120.3° |
| C13 | C14 | H7 | 120.3° | 119.7° |
| C19 | C18 | C17 | 119.8° | 119.4° |
| C18 | C19 | C20 | 120.6° | 119.8° |
| C18 | C19 | H10 | 119.7° | 120.1° |
| C18 | C17 | C13 | 118.8° | 119.3° |
| C18 | C17 | C22 | 119.3° | 119.5° |
| C19 | C20 | C21 | 119.5° | 120.9° |
| C20 | C19 | H10 | 119.7° | 120.1° |
| C19 | C20 | H11 | 120.2° | 119.5° |
| C17 | C13 | N1 | 121.0° | 120.3° |
| C13 | C17 | C22 | 121.9° | 121.2° |
| C13 | N1 | N2 | 121.7° | 124.9° |
| C13 | N1 | C5 | 125.6° | 124.9° |
| C17 | C22 | C21 | 120.7° | 119.6° |
| C17 | C22 | H12 | 119.7° | 120.2° |
| N2 | N1 | C5 | 112.6° | 110.1° |
| N1 | N2 | C3 | 105.6° | 110.3° |
| N1 | C5 | C4 | 105.6° | 107.1° |
| N1 | C5 | H1 | 127.2° | 126.5° |
| C20 | C21 | C22 | 120.1° | 120.8° |
| C20 | C21 | O23 | 115.6° | 119.6° |
| C21 | C20 | H11 | 120.2° | 119.6° |
| N2 | C3 | C4 | 111.3° | 107.1° |
| N2 | C3 | C10 | 122.5° | 126.5° |
| C5 | C4 | C3 | 104.9° | 105.4° |
| C5 | C4 | N6 | 129.8° | 127.3° |
| C4 | C5 | H1 | 127.2° | 126.4° |
| C22 | C21 | O23 | 124.3° | 119.5° |
| C21 | C22 | H12 | 119.6° | 120.2° |
| C21 | O23 | C24 | 117.7° | 117.0° |
| C4 | C3 | C10 | 126.2° | 126.4° |
| C3 | C4 | N6 | 125.2° | 127.3° |
| C3 | C10 | N11 | 114.8° | 120.0° |
| C3 | C10 | O12 | 120.7° | 120.0° |
| C4 | N6 | C7 | 122.4° | 120.0° |
| C4 | N6 | H2 | 118.8° | 120.0° |
| O9 | C7 | N6 | 125.9° | 120.0° |
| O9 | C7 | N8 | 122.6° | 119.9° |
| N11 | C10 | O12 | 124.4° | 119.9° |
| C10 | N11 | H5 | 120.0° | 119.9° |
| C10 | N11 | H6 | 120.0° | 120.0° |
| N6 | C7 | N8 | 111.5° | 120.0° |
| C7 | N6 | H2 | 118.8° | 120.0° |
| O23 | C24 | C26 | 110.9° | 109.5° |
| O23 | C24 | C25 | 105.5° | 109.5° |
| O23 | C24 | H13 | 111.9° | 109.5° |
| C7 | N8 | H3 | 120.0° | 120.0° |
| C7 | N8 | H4 | 120.0° | 120.0° |
| C26 | C24 | C25 | 106.6° | 109.5° |
| C26 | C24 | H13 | 110.9° | 109.5° |
| C24 | C26 | H17 | 109.5° | 109.5° |
| C24 | C26 | H18 | 109.5° | 109.4° |
| C24 | C26 | H19 | 109.4° | 109.5° |
| C25 | C24 | H13 | 110.8° | 109.4° |
| C24 | C25 | H14 | 109.5° | 109.5° |
| C24 | C25 | H15 | 109.5° | 109.5° |
| C24 | C25 | H16 | 109.4° | 109.5° |
| H3 | N8 | H4 | 120.0° | 120.0° |
| H5 | N11 | H6 | 120.0° | 120.1° |
| H14 | C25 | H15 | 109.5° | 109.4° |
| H14 | C25 | H16 | 109.5° | 109.5° |
| H15 | C25 | H16 | 109.5° | 109.4° |
| H17 | C26 | H18 | 109.5° | 109.5° |
| H17 | C26 | H19 | 109.5° | 109.5° |
| H18 | C26 | H19 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C15 | C14 | H8 | 180.0° | 179.9° |
| C15 | C16 | C18 | H9 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 0.2° | 0.0° |
| C15 | C16 | C18 | C19 | 179.0° | 180.0° |
| C15 | C16 | C18 | C17 | 0.9° | 0.1° |
| C16 | C15 | C14 | H7 | 179.8° | 180.0° |
| C14 | C15 | C16 | C18 | 0.6° | 0.1° |
| C15 | C14 | C13 | H7 | 180.0° | 180.0° |
| C15 | C14 | C13 | C17 | 0.8° | 0.0° |
| C15 | C14 | C13 | N1 | 179.6° | 179.7° |
| C14 | C15 | C16 | H9 | 179.3° | 180.0° |
| C16 | C18 | C19 | C17 | 179.9° | 180.0° |
| C16 | C18 | C19 | C20 | 179.9° | 180.0° |
| C16 | C18 | C17 | C13 | 0.3° | 0.0° |
| C16 | C18 | C17 | C22 | 180.0° | 179.8° |
| C18 | C16 | C15 | H8 | 179.3° | 180.0° |
| C16 | C18 | C19 | H10 | 0.1° | 0.0° |
| C14 | C13 | C17 | C18 | 0.6° | 0.0° |
| C14 | C13 | C17 | N1 | 178.7° | 179.7° |
| C14 | C13 | C17 | C22 | 179.1° | 179.7° |
| C14 | C13 | N1 | N2 | 123.7° | 131.9° |
| C14 | C13 | N1 | C5 | 61.4° | 47.8° |
| C13 | C14 | C15 | H8 | 179.8° | 179.9° |
| C18 | C19 | C20 | H10 | 180.0° | 180.0° |
| C19 | C18 | C17 | C13 | 179.6° | 180.0° |
| C19 | C18 | C17 | C22 | 0.1° | 0.2° |
| C18 | C19 | C20 | C21 | 0.2° | 0.0° |
| C19 | C18 | C16 | H9 | 1.0° | 0.0° |
| C18 | C19 | C20 | H11 | 179.8° | 180.0° |
| C17 | C18 | C19 | C20 | 0.2° | 0.0° |
| C18 | C17 | C13 | C22 | 179.7° | 179.8° |
| C18 | C17 | C13 | N1 | 179.3° | 179.7° |
| C18 | C17 | C22 | C21 | 0.1° | 0.4° |
| C17 | C18 | C16 | H9 | 179.1° | 180.0° |
| C17 | C18 | C19 | H10 | 179.8° | 180.0° |
| C18 | C17 | C22 | H12 | 179.9° | 179.7° |
| C19 | C20 | C21 | H11 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.0° | 0.2° |
| C19 | C20 | C21 | O23 | 179.5° | 180.0° |
| C17 | C13 | N1 | N2 | 57.5° | 47.8° |
| C17 | C13 | N1 | C5 | 117.3° | 132.5° |
| C13 | C17 | C22 | C21 | 179.8° | 179.8° |
| C17 | C13 | C14 | H7 | 179.2° | 180.0° |
| C13 | C17 | C22 | H12 | 0.2° | 0.1° |
| N1 | C13 | C17 | C22 | 0.4° | 0.0° |
| C13 | N1 | N2 | C5 | 175.5° | 179.7° |
| C13 | N1 | N2 | C3 | 175.6° | 179.7° |
| C13 | N1 | C5 | C4 | 175.0° | 179.8° |
| C13 | N1 | C5 | H1 | 5.0° | 0.3° |
| N1 | C13 | C14 | H7 | 0.4° | 0.3° |
| C17 | C22 | C21 | C20 | 0.1° | 0.4° |
| C17 | C22 | C21 | H12 | 180.0° | 179.8° |
| C17 | C22 | C21 | O23 | 179.3° | 179.8° |
| N2 | N1 | C5 | C4 | 0.3° | 0.0° |
| N1 | N2 | C3 | C4 | 0.5° | 0.1° |
| N1 | N2 | C3 | C10 | 179.8° | 180.0° |
| N2 | N1 | C5 | H1 | 179.7° | 180.0° |
| C5 | N1 | N2 | C3 | 0.1° | 0.0° |
| N1 | C5 | C4 | H1 | 180.0° | 180.0° |
| N1 | C5 | C4 | C3 | 0.6° | 0.1° |
| N1 | C5 | C4 | N6 | 178.1° | 180.0° |
| C20 | C21 | C22 | O23 | 179.5° | 179.8° |
| C20 | C21 | O23 | C24 | 179.3° | 5.4° |
| C21 | C20 | C19 | H10 | 179.8° | 180.0° |
| C20 | C21 | C22 | H12 | 179.8° | 179.7° |
| N2 | C3 | C4 | C5 | 0.7° | 0.1° |
| N2 | C3 | C4 | C10 | 179.2° | 179.9° |
| N2 | C3 | C4 | N6 | 178.4° | 180.0° |
| N2 | C3 | C10 | N11 | 4.4° | 0.1° |
| N2 | C3 | C10 | O12 | 178.8° | 180.0° |
| C5 | C4 | C3 | N6 | 177.7° | 179.9° |
| C5 | C4 | C3 | C10 | 179.9° | 180.0° |
| C5 | C4 | N6 | C7 | 7.0° | 0.1° |
| C5 | C4 | N6 | H2 | 173.0° | 179.9° |
| C22 | C21 | O23 | C24 | 0.2° | 174.4° |
| C22 | C21 | C20 | H11 | 180.0° | 179.8° |
| C21 | O23 | C24 | C26 | 80.0° | 84.9° |
| C21 | O23 | C24 | C25 | 165.0° | 155.1° |
| O23 | C21 | C20 | H11 | 0.5° | 0.0° |
| O23 | C21 | C22 | H12 | 0.7° | 0.1° |
| C21 | O23 | C24 | H13 | 44.4° | 35.2° |
| C4 | C3 | C10 | N11 | 176.5° | 180.0° |
| C4 | C3 | C10 | O12 | 0.4° | 0.1° |
| C3 | C4 | N6 | C7 | 175.9° | 180.0° |
| C3 | C4 | C5 | H1 | 179.4° | 180.0° |
| C3 | C4 | N6 | H2 | 4.1° | 0.0° |
| C10 | C3 | C4 | N6 | 2.4° | 0.1° |
| C3 | C10 | N11 | O12 | 176.7° | 179.9° |
| C3 | C10 | N11 | H5 | 176.7° | 0.0° |
| C3 | C10 | N11 | H6 | 3.3° | 180.0° |
| C4 | N6 | C7 | O9 | 2.7° | 0.0° |
| C4 | N6 | C7 | H2 | 180.0° | 180.0° |
| C4 | N6 | C7 | N8 | 178.1° | 180.0° |
| N6 | C4 | C5 | H1 | 1.8° | 0.1° |
| O9 | C7 | N6 | N8 | 179.2° | 180.0° |
| O9 | C7 | N6 | H2 | 177.3° | 180.0° |
| O9 | C7 | N8 | H3 | 0.0° | 180.0° |
| O9 | C7 | N8 | H4 | 180.0° | 0.0° |
| C10 | N11 | H5 | H6 | 180.0° | 180.0° |
| O12 | C10 | N11 | H5 | 0.0° | 180.0° |
| O12 | C10 | N11 | H6 | 180.0° | 0.1° |
| N6 | C7 | N8 | H3 | 179.2° | 0.0° |
| N6 | C7 | N8 | H4 | 0.8° | 180.0° |
| O23 | C24 | C26 | C25 | 114.4° | 120.0° |
| O23 | C24 | C26 | H13 | 124.9° | 120.0° |
| O23 | C24 | C25 | H13 | 121.3° | 120.0° |
| O23 | C24 | C25 | H14 | 180.0° | 60.0° |
| O23 | C24 | C25 | H15 | 60.0° | 180.0° |
| O23 | C24 | C25 | H16 | 60.0° | 60.0° |
| O23 | C24 | C26 | H17 | 180.0° | 60.0° |
| O23 | C24 | C26 | H18 | 60.0° | 60.0° |
| O23 | C24 | C26 | H19 | 60.0° | 180.0° |
| N8 | C7 | N6 | H2 | 1.9° | 0.0° |
| C7 | N8 | H3 | H4 | 180.0° | 180.0° |
| C26 | C24 | C25 | H13 | 120.8° | 120.0° |
| C26 | C24 | C25 | H14 | 62.0° | 60.0° |
| C26 | C24 | C25 | H15 | 178.0° | 60.0° |
| C26 | C24 | C25 | H16 | 58.0° | 180.0° |
| C24 | C26 | H17 | H18 | 120.0° | 119.9° |
| C24 | C26 | H17 | H19 | 120.0° | 120.0° |
| C24 | C26 | H18 | H19 | 120.0° | 120.0° |
| C24 | C25 | H14 | H15 | 120.0° | 120.0° |
| C24 | C25 | H14 | H16 | 120.0° | 120.0° |
| C24 | C25 | H15 | H16 | 120.0° | 120.0° |
| C25 | C24 | C26 | H17 | 65.6° | 60.0° |
| C25 | C24 | C26 | H18 | 54.4° | 180.0° |
| C25 | C24 | C26 | H19 | 174.4° | 60.0° |
| H7 | C14 | C15 | H8 | 0.2° | 0.1° |
| H8 | C15 | C16 | H9 | 0.7° | 0.1° |
| H10 | C19 | C20 | H11 | 0.2° | 0.0° |
| H13 | C24 | C25 | H14 | 58.7° | 180.0° |
| H13 | C24 | C25 | H15 | 61.3° | 60.0° |
| H13 | C24 | C25 | H16 | 178.7° | 60.0° |
| H13 | C24 | C26 | H17 | 55.1° | 180.0° |
| H13 | C24 | C26 | H18 | 175.1° | 60.1° |
| H13 | C24 | C26 | H19 | 64.9° | 59.9° |
| H14 | C25 | H15 | H16 | 120.0° | 120.0° |
| H17 | C26 | H18 | H19 | 120.0° | 120.0° |
