QW1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C9 | doub | 1.36Å | 1.37Å | Aromatic |
| C8 | C7 | sing | 1.40Å | 1.42Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.40Å | 1.42Å | Aromatic |
| C6 | N3 | sing | 1.31Å | 1.33Å | Aromatic |
| C7 | C12 | sing | 1.42Å | 1.42Å | Aromatic |
| N3 | C5 | doub | 1.32Å | 1.34Å | Aromatic |
| C10 | C11 | doub | 1.36Å | 1.37Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.42Å | Aromatic |
| C12 | C4 | doub | 1.41Å | 1.43Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | N2 | sing | 1.40Å | 1.41Å | |
| N2 | C3 | sing | 1.35Å | 1.36Å | |
| O | C | doub | 1.22Å | 1.24Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C1 | N1 | sing | 1.47Å | 1.46Å | |
| C3 | C2 | sing | 1.51Å | 1.53Å | |
| C3 | O1 | doub | 1.21Å | 1.23Å | |
| C2 | C13 | sing | 1.50Å | 1.52Å | |
| C | N1 | sing | 1.35Å | 1.47Å | |
| C | N | sing | 1.35Å | 1.34Å | |
| N1 | C19 | sing | 1.47Å | 1.47Å | |
| C13 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C18 | sing | 1.38Å | 1.41Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.51Å | 1.52Å | |
| C18 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | CL | sing | 1.74Å | 1.74Å | |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C16 | H7 | sing | 1.08Å | 1.08Å | |
| C19 | H8 | sing | 1.09Å | 1.10Å | |
| C19 | H9 | sing | 1.09Å | 1.10Å | |
| N | H10 | sing | 0.97Å | 1.00Å | |
| N | H11 | sing | 0.97Å | 1.00Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å | |
| C11 | H16 | sing | 1.08Å | 1.08Å | |
| C9 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C8 | C7 | 120.6° | 119.5° |
| C8 | C9 | C10 | 120.6° | 121.1° |
| C9 | C8 | H3 | 119.7° | 120.2° |
| C8 | C9 | H17 | 119.7° | 119.4° |
| C8 | C7 | C6 | 123.2° | 122.0° |
| C8 | C7 | C12 | 119.1° | 119.3° |
| C7 | C8 | H3 | 119.7° | 120.3° |
| C9 | C10 | C11 | 120.7° | 121.0° |
| C9 | C10 | H4 | 119.7° | 119.5° |
| C10 | C9 | H17 | 119.7° | 119.5° |
| C7 | C6 | N3 | 124.3° | 120.2° |
| C6 | C7 | C12 | 117.8° | 118.7° |
| C7 | C6 | H2 | 117.9° | 119.9° |
| C6 | N3 | C5 | 117.5° | 122.8° |
| N3 | C6 | H2 | 117.8° | 119.9° |
| C7 | C12 | C11 | 118.2° | 119.6° |
| C7 | C12 | C4 | 118.0° | 118.2° |
| N3 | C5 | C4 | 125.1° | 121.6° |
| N3 | C5 | H1 | 117.5° | 119.2° |
| C10 | C11 | C12 | 120.9° | 119.5° |
| C11 | C10 | H4 | 119.7° | 119.5° |
| C10 | C11 | H16 | 119.5° | 120.2° |
| C11 | C12 | C4 | 123.8° | 122.2° |
| C12 | C11 | H16 | 119.5° | 120.3° |
| C12 | C4 | C5 | 117.3° | 118.5° |
| C12 | C4 | N2 | 118.5° | 120.8° |
| C5 | C4 | N2 | 124.1° | 120.8° |
| C4 | C5 | H1 | 117.4° | 119.2° |
| C4 | N2 | C3 | 127.6° | 120.0° |
| C4 | N2 | H15 | 116.2° | 120.0° |
| N2 | C3 | C2 | 114.5° | 120.0° |
| N2 | C3 | O1 | 123.3° | 120.0° |
| C3 | N2 | H15 | 116.2° | 120.0° |
| O | C | N1 | 118.7° | 120.0° |
| O | C | N | 122.4° | 120.0° |
| C2 | C1 | N1 | 108.8° | 107.9° |
| C1 | C2 | C3 | 109.6° | 109.8° |
| C1 | C2 | C13 | 109.8° | 110.7° |
| C1 | C2 | H12 | 109.7° | 108.7° |
| C2 | C1 | H13 | 109.6° | 109.8° |
| C2 | C1 | H14 | 109.6° | 109.8° |
| C1 | N1 | C | 117.6° | 121.3° |
| C1 | N1 | C19 | 112.7° | 117.4° |
| N1 | C1 | H13 | 109.6° | 109.8° |
| N1 | C1 | H14 | 109.7° | 109.8° |
| C2 | C3 | O1 | 122.2° | 120.0° |
| C3 | C2 | C13 | 108.1° | 109.2° |
| C3 | C2 | H12 | 109.7° | 109.2° |
| C2 | C13 | C14 | 120.5° | 117.6° |
| C2 | C13 | C18 | 119.8° | 122.9° |
| C13 | C2 | H12 | 109.9° | 109.2° |
| N1 | C | N | 118.9° | 120.0° |
| C | N1 | C19 | 116.9° | 121.3° |
| C | N | H10 | 120.0° | 119.9° |
| C | N | H11 | 120.0° | 120.0° |
| N1 | C19 | C18 | 112.8° | 109.7° |
| N1 | C19 | H8 | 108.6° | 109.4° |
| N1 | C19 | H9 | 108.7° | 109.4° |
| C14 | C13 | C18 | 119.7° | 119.6° |
| C13 | C14 | C15 | 119.6° | 120.5° |
| C13 | C14 | H6 | 120.2° | 119.7° |
| C13 | C18 | C19 | 121.9° | 122.4° |
| C13 | C18 | C17 | 119.0° | 119.9° |
| C14 | C15 | CL | 119.0° | 120.1° |
| C14 | C15 | C16 | 121.6° | 119.8° |
| C15 | C14 | H6 | 120.2° | 119.7° |
| C19 | C18 | C17 | 119.0° | 117.8° |
| C18 | C19 | H8 | 108.6° | 109.5° |
| C18 | C19 | H9 | 108.7° | 109.5° |
| C18 | C17 | C16 | 121.1° | 120.5° |
| C18 | C17 | H5 | 119.4° | 119.8° |
| CL | C15 | C16 | 119.4° | 120.1° |
| C15 | C16 | C17 | 119.0° | 119.7° |
| C15 | C16 | H7 | 120.5° | 120.2° |
| C16 | C17 | H5 | 119.5° | 119.8° |
| C17 | C16 | H7 | 120.5° | 120.1° |
| H8 | C19 | H9 | 109.5° | 109.4° |
| H10 | N | H11 | 120.0° | 120.1° |
| H13 | C1 | H14 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C8 | C7 | H3 | 180.0° | 180.0° |
| C8 | C9 | C10 | H17 | 180.0° | 179.9° |
| C9 | C8 | C7 | C6 | 179.8° | 180.0° |
| C9 | C8 | C7 | C12 | 0.3° | 0.0° |
| C8 | C9 | C10 | C11 | 0.3° | 0.1° |
| C8 | C9 | C10 | H4 | 179.7° | 180.0° |
| C7 | C8 | C9 | C10 | 0.0° | 0.1° |
| C8 | C7 | C6 | C12 | 179.9° | 180.0° |
| C8 | C7 | C6 | N3 | 179.5° | 180.0° |
| C8 | C7 | C12 | C11 | 0.3° | 0.0° |
| C8 | C7 | C12 | C4 | 179.8° | 180.0° |
| C8 | C7 | C6 | H2 | 0.5° | 0.0° |
| C7 | C8 | C9 | H17 | 180.0° | 180.0° |
| C9 | C10 | C11 | H4 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.3° | 0.0° |
| C10 | C9 | C8 | H3 | 180.0° | 180.0° |
| C9 | C10 | C11 | H16 | 179.7° | 179.9° |
| C7 | C6 | N3 | H2 | 180.0° | 180.0° |
| C7 | C6 | N3 | C5 | 0.4° | 0.1° |
| C6 | C7 | C12 | C11 | 179.8° | 180.0° |
| C6 | C7 | C12 | C4 | 0.0° | 0.1° |
| C6 | C7 | C8 | H3 | 0.2° | 0.0° |
| N3 | C6 | C7 | C12 | 0.4° | 0.1° |
| C6 | N3 | C5 | C4 | 0.0° | 0.0° |
| C6 | N3 | C5 | H1 | 180.0° | 180.0° |
| C7 | C12 | C11 | C10 | 0.0° | 0.0° |
| C7 | C12 | C11 | C4 | 179.8° | 180.0° |
| C7 | C12 | C4 | C5 | 0.3° | 0.0° |
| C7 | C12 | C4 | N2 | 176.7° | 180.0° |
| C12 | C7 | C6 | H2 | 179.6° | 180.0° |
| C12 | C7 | C8 | H3 | 179.7° | 180.0° |
| C7 | C12 | C11 | H16 | 180.0° | 180.0° |
| N3 | C5 | C4 | C12 | 0.3° | 0.0° |
| N3 | C5 | C4 | H1 | 180.0° | 180.0° |
| N3 | C5 | C4 | N2 | 176.5° | 180.0° |
| C5 | N3 | C6 | H2 | 179.6° | 180.0° |
| C10 | C11 | C12 | H16 | 180.0° | 180.0° |
| C10 | C11 | C12 | C4 | 179.8° | 180.0° |
| C11 | C10 | C9 | H17 | 179.7° | 180.0° |
| C11 | C12 | C4 | C5 | 179.9° | 180.0° |
| C11 | C12 | C4 | N2 | 3.1° | 0.1° |
| C12 | C11 | C10 | H4 | 179.7° | 180.0° |
| C12 | C4 | C5 | N2 | 176.8° | 179.9° |
| C12 | C4 | N2 | C3 | 90.7° | 145.4° |
| C12 | C4 | C5 | H1 | 179.7° | 180.0° |
| C12 | C4 | N2 | H15 | 89.3° | 34.7° |
| C4 | C12 | C11 | H16 | 0.1° | 0.0° |
| C5 | C4 | N2 | C3 | 86.0° | 34.6° |
| C5 | C4 | N2 | H15 | 94.0° | 145.4° |
| C4 | N2 | C3 | H15 | 180.0° | 179.9° |
| C4 | N2 | C3 | C2 | 174.7° | 175.6° |
| C4 | N2 | C3 | O1 | 3.4° | 4.4° |
| N2 | C4 | C5 | H1 | 3.6° | 0.1° |
| N2 | C3 | C2 | C1 | 78.6° | 178.4° |
| N2 | C3 | C2 | O1 | 178.1° | 180.0° |
| N2 | C3 | C2 | C13 | 161.7° | 60.0° |
| N2 | C3 | C2 | H12 | 41.9° | 59.4° |
| O | C | N1 | C1 | 4.9° | 4.9° |
| O | C | N1 | N | 179.5° | 180.0° |
| O | C | N1 | C19 | 143.7° | 174.9° |
| O | C | N | H10 | 0.0° | 175.0° |
| O | C | N | H11 | 180.0° | 4.9° |
| C2 | C1 | N1 | H13 | 119.9° | 119.6° |
| C2 | C1 | N1 | H14 | 119.9° | 119.6° |
| C1 | C2 | C3 | C13 | 119.7° | 121.5° |
| C1 | C2 | C3 | H12 | 120.5° | 119.1° |
| C1 | C2 | C3 | O1 | 99.5° | 1.6° |
| C1 | C2 | C13 | H12 | 120.8° | 119.6° |
| C2 | C1 | N1 | C | 152.4° | 115.6° |
| C2 | C1 | N1 | C19 | 67.1° | 64.2° |
| C1 | C2 | C13 | C14 | 153.5° | 159.4° |
| C1 | C2 | C13 | C18 | 26.3° | 21.4° |
| C2 | C1 | H13 | H14 | 120.3° | 120.7° |
| N1 | C1 | C2 | C3 | 62.3° | 72.7° |
| N1 | C1 | C2 | C13 | 56.4° | 48.0° |
| C1 | N1 | C | C19 | 138.9° | 179.8° |
| C1 | N1 | C | N | 175.6° | 175.2° |
| C1 | N1 | C19 | C18 | 42.7° | 44.3° |
| C1 | N1 | C19 | H8 | 163.2° | 164.3° |
| C1 | N1 | C19 | H9 | 77.8° | 75.8° |
| N1 | C1 | C2 | H12 | 177.2° | 167.9° |
| N1 | C1 | H13 | H14 | 120.3° | 120.8° |
| C3 | C2 | C13 | H12 | 119.7° | 119.4° |
| C3 | C2 | C13 | C14 | 86.9° | 79.6° |
| C3 | C2 | C13 | C18 | 93.2° | 99.7° |
| C3 | C2 | C1 | H13 | 57.6° | 167.7° |
| C3 | C2 | C1 | H14 | 177.8° | 46.9° |
| C2 | C3 | N2 | H15 | 5.3° | 4.5° |
| O1 | C3 | C2 | C13 | 20.2° | 120.0° |
| O1 | C3 | C2 | H12 | 140.0° | 120.6° |
| O1 | C3 | N2 | H15 | 176.6° | 175.5° |
| C2 | C13 | C14 | C18 | 179.8° | 179.3° |
| C2 | C13 | C14 | C15 | 178.3° | 178.8° |
| C2 | C13 | C18 | C19 | 4.1° | 2.7° |
| C2 | C13 | C18 | C17 | 178.7° | 178.5° |
| C2 | C13 | C14 | H6 | 1.7° | 1.2° |
| C13 | C2 | C1 | H13 | 176.3° | 71.6° |
| C13 | C2 | C1 | H14 | 63.6° | 167.6° |
| C | N1 | C19 | C18 | 176.4° | 135.5° |
| C | N1 | C19 | H8 | 56.0° | 15.5° |
| C | N1 | C19 | H9 | 63.1° | 104.4° |
| N1 | C | N | H10 | 179.5° | 4.9° |
| N1 | C | N | H11 | 0.5° | 175.1° |
| C | N1 | C1 | H13 | 32.5° | 124.8° |
| C | N1 | C1 | H14 | 87.7° | 4.0° |
| N | C | N1 | C19 | 36.8° | 5.1° |
| C | N | H10 | H11 | 180.0° | 180.0° |
| N1 | C19 | C18 | C13 | 11.1° | 12.1° |
| N1 | C19 | C18 | H8 | 120.5° | 120.0° |
| N1 | C19 | C18 | H9 | 120.5° | 120.1° |
| N1 | C19 | C18 | C17 | 171.7° | 169.1° |
| N1 | C19 | H8 | H9 | 118.5° | 119.9° |
| C19 | N1 | C1 | H13 | 173.0° | 55.4° |
| C19 | N1 | C1 | H14 | 52.8° | 176.2° |
| C13 | C14 | C15 | H6 | 180.0° | 180.0° |
| C14 | C13 | C18 | C19 | 175.8° | 178.0° |
| C14 | C13 | C18 | C17 | 1.5° | 0.7° |
| C13 | C14 | C15 | CL | 177.1° | 180.0° |
| C13 | C14 | C15 | C16 | 0.9° | 0.1° |
| C14 | C13 | C2 | H12 | 32.8° | 39.8° |
| C18 | C13 | C14 | C15 | 1.8° | 0.5° |
| C13 | C18 | C19 | C17 | 177.2° | 178.8° |
| C13 | C18 | C17 | C16 | 0.1° | 0.5° |
| C13 | C18 | C17 | H5 | 179.9° | 179.6° |
| C18 | C13 | C14 | H6 | 178.1° | 179.5° |
| C13 | C18 | C19 | H8 | 131.6° | 132.1° |
| C13 | C18 | C19 | H9 | 109.4° | 108.0° |
| C18 | C13 | C2 | H12 | 147.1° | 141.0° |
| C14 | C15 | CL | C16 | 178.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.5° | 0.2° |
| C14 | C15 | C16 | H7 | 179.5° | 179.8° |
| C19 | C18 | C17 | C16 | 177.2° | 178.3° |
| C19 | C18 | C17 | H5 | 2.7° | 1.6° |
| C18 | C19 | H8 | H9 | 118.5° | 119.9° |
| C18 | C17 | C16 | C15 | 0.9° | 0.0° |
| C18 | C17 | C16 | H5 | 180.0° | 179.9° |
| C18 | C17 | C16 | H7 | 179.1° | 180.0° |
| C17 | C18 | C19 | H8 | 51.2° | 49.1° |
| C17 | C18 | C19 | H9 | 67.8° | 70.8° |
| CL | C15 | C16 | C17 | 178.5° | 179.7° |
| CL | C15 | C14 | H6 | 2.9° | 0.1° |
| CL | C15 | C16 | H7 | 1.5° | 0.3° |
| C15 | C16 | C17 | H7 | 180.0° | 180.0° |
| C15 | C16 | C17 | H5 | 179.1° | 180.0° |
| C16 | C15 | C14 | H6 | 179.1° | 180.0° |
| H3 | C8 | C9 | H17 | 0.0° | 0.1° |
| H4 | C10 | C11 | H16 | 0.3° | 0.0° |
| H4 | C10 | C9 | H17 | 0.3° | 0.1° |
| H5 | C17 | C16 | H7 | 0.9° | 0.1° |
| H12 | C2 | C1 | H13 | 62.9° | 48.3° |
| H12 | C2 | C1 | H14 | 57.3° | 72.5° |
