WQX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | sing | 1.51Å | 1.52Å | |
| O1 | C1 | doub | 1.21Å | 1.23Å | |
| C1 | N1 | sing | 1.35Å | 1.33Å | |
| N1 | C3 | sing | 1.48Å | 1.48Å | |
| N1 | C5 | sing | 1.48Å | 1.46Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C5 | C4 | sing | 1.54Å | 1.54Å | |
| O2 | S1 | doub | 1.42Å | 1.44Å | |
| C6 | C4 | sing | 1.53Å | 1.51Å | |
| C6 | N2 | sing | 1.47Å | 1.47Å | |
| C4 | O4 | sing | 1.42Å | 1.41Å | |
| F1 | C11 | sing | 1.35Å | 1.34Å | |
| C12 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| C12 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| S1 | N2 | sing | 1.66Å | 1.63Å | |
| S1 | C7 | sing | 1.76Å | 1.76Å | |
| S1 | O3 | doub | 1.42Å | 1.43Å | |
| N2 | C13 | sing | 1.47Å | 1.48Å | |
| C11 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| O4 | C14 | sing | 1.43Å | 1.43Å | |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.53Å | 1.52Å | |
| C10 | BR1 | sing | 1.89Å | 1.91Å | |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å | |
| C9 | H16 | sing | 1.08Å | 1.08Å | |
| C2 | CL1 | sing | 1.80Å | 1.77Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O1 | 121.0° | 120.1° |
| C2 | C1 | N1 | 117.8° | 120.0° |
| C1 | C2 | H1 | 106.9° | 109.5° |
| C1 | C2 | H2 | 107.0° | 109.5° |
| C1 | C2 | CL1 | 119.3° | 109.4° |
| O1 | C1 | N1 | 121.2° | 120.0° |
| C1 | N1 | C3 | 133.6° | 134.5° |
| C1 | N1 | C5 | 132.1° | 134.4° |
| C3 | N1 | C5 | 94.3° | 91.1° |
| N1 | C3 | C4 | 86.7° | 86.0° |
| N1 | C3 | H4 | 114.8° | 113.8° |
| N1 | C3 | H5 | 114.8° | 113.9° |
| N1 | C5 | C4 | 87.2° | 86.0° |
| N1 | C5 | H6 | 114.7° | 113.8° |
| N1 | C5 | H7 | 114.7° | 113.8° |
| C3 | C4 | C5 | 89.4° | 86.8° |
| C3 | C4 | C6 | 116.5° | 113.5° |
| C3 | C4 | O4 | 112.6° | 113.8° |
| C4 | C3 | H4 | 114.8° | 113.8° |
| C4 | C3 | H5 | 114.8° | 113.8° |
| C5 | C4 | C6 | 109.7° | 113.5° |
| C5 | C4 | O4 | 116.3° | 113.8° |
| C4 | C5 | H6 | 114.7° | 113.8° |
| C4 | C5 | H7 | 114.7° | 113.8° |
| O2 | S1 | N2 | 108.0° | 106.4° |
| O2 | S1 | C7 | 110.0° | 106.4° |
| O2 | S1 | O3 | 120.2° | 123.2° |
| C4 | C6 | N2 | 114.3° | 108.1° |
| C6 | C4 | O4 | 110.9° | 113.0° |
| C4 | C6 | H8 | 108.3° | 109.8° |
| C4 | C6 | H9 | 108.3° | 109.7° |
| C6 | N2 | S1 | 117.2° | 121.1° |
| C6 | N2 | C13 | 123.0° | 117.9° |
| N2 | C6 | H8 | 108.2° | 109.7° |
| N2 | C6 | H9 | 108.3° | 109.7° |
| C4 | O4 | C14 | 109.5° | 114.0° |
| F1 | C11 | C12 | 118.2° | 120.0° |
| F1 | C11 | C10 | 118.9° | 120.0° |
| C11 | C12 | C7 | 118.0° | 120.0° |
| C12 | C11 | C10 | 122.9° | 119.9° |
| C11 | C12 | H15 | 121.0° | 120.0° |
| C12 | C7 | S1 | 120.0° | 120.0° |
| C12 | C7 | C8 | 120.3° | 120.0° |
| C7 | C12 | H15 | 121.0° | 120.0° |
| N2 | S1 | C7 | 98.9° | 107.2° |
| N2 | S1 | O3 | 108.4° | 106.4° |
| S1 | N2 | C13 | 119.8° | 121.1° |
| C7 | S1 | O3 | 109.2° | 106.4° |
| S1 | C7 | C8 | 119.2° | 120.0° |
| N2 | C13 | C14 | 111.2° | 108.7° |
| N2 | C13 | H11 | 109.0° | 109.6° |
| N2 | C13 | H12 | 109.0° | 109.7° |
| C11 | C10 | BR1 | 120.6° | 120.0° |
| C11 | C10 | C9 | 118.3° | 119.9° |
| O4 | C14 | C13 | 112.5° | 109.3° |
| O4 | C14 | H13 | 108.7° | 109.5° |
| O4 | C14 | H14 | 108.7° | 109.6° |
| C7 | C8 | C9 | 120.3° | 120.0° |
| C7 | C8 | H10 | 119.9° | 120.0° |
| C14 | C13 | H11 | 109.0° | 109.5° |
| C14 | C13 | H12 | 109.0° | 109.6° |
| C13 | C14 | H13 | 108.7° | 109.5° |
| C13 | C14 | H14 | 108.7° | 109.5° |
| BR1 | C10 | C9 | 121.1° | 120.1° |
| C10 | C9 | C8 | 119.9° | 120.0° |
| C10 | C9 | H16 | 120.1° | 120.0° |
| C9 | C8 | H10 | 119.8° | 120.0° |
| C8 | C9 | H16 | 120.0° | 120.0° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H1 | C2 | CL1 | 107.0° | 109.4° |
| H2 | C2 | CL1 | 106.9° | 109.5° |
| H4 | C3 | H5 | 109.5° | 113.0° |
| H6 | C5 | H7 | 109.5° | 113.0° |
| H8 | C6 | H9 | 109.5° | 109.8° |
| H11 | C13 | H12 | 109.5° | 109.6° |
| H13 | C14 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O1 | N1 | 178.7° | 179.6° |
| C2 | C1 | N1 | C3 | 0.2° | 180.0° |
| C2 | C1 | N1 | C5 | 175.9° | 0.1° |
| C1 | C2 | H1 | H2 | 115.5° | 120.1° |
| C1 | C2 | H1 | CL1 | 128.9° | 119.9° |
| C1 | C2 | H2 | CL1 | 128.9° | 119.9° |
| O1 | C1 | N1 | C3 | 179.0° | 0.4° |
| O1 | C1 | N1 | C5 | 2.9° | 179.7° |
| O1 | C1 | C2 | H1 | 124.7° | 119.6° |
| O1 | C1 | C2 | H2 | 7.5° | 120.3° |
| O1 | C1 | C2 | CL1 | 113.9° | 0.3° |
| C1 | N1 | C3 | C5 | 177.1° | 180.0° |
| C1 | N1 | C3 | C4 | 171.1° | 155.6° |
| C1 | N1 | C5 | C4 | 171.0° | 155.6° |
| N1 | C1 | C2 | H1 | 56.5° | 60.0° |
| N1 | C1 | C2 | H2 | 173.8° | 60.1° |
| C1 | N1 | C3 | H4 | 55.1° | 41.4° |
| C1 | N1 | C3 | H5 | 73.1° | 90.1° |
| C1 | N1 | C5 | H6 | 73.0° | 90.1° |
| C1 | N1 | C5 | H7 | 55.0° | 41.4° |
| N1 | C1 | C2 | CL1 | 64.9° | 180.0° |
| N1 | C3 | C4 | H4 | 115.9° | 114.3° |
| N1 | C3 | C4 | H5 | 115.9° | 114.4° |
| C3 | N1 | C5 | C4 | 11.8° | 24.3° |
| N1 | C3 | C4 | C6 | 100.6° | 137.6° |
| N1 | C3 | C4 | O4 | 129.6° | 91.2° |
| N1 | C3 | H4 | H5 | 130.8° | 131.9° |
| C3 | N1 | C5 | H6 | 104.2° | 90.0° |
| C3 | N1 | C5 | H7 | 127.8° | 138.5° |
| N1 | C5 | C4 | H6 | 116.0° | 114.3° |
| N1 | C5 | C4 | H7 | 116.0° | 114.3° |
| N1 | C5 | C4 | C6 | 106.7° | 137.7° |
| N1 | C5 | C4 | O4 | 126.5° | 91.3° |
| C5 | N1 | C3 | H4 | 127.8° | 138.6° |
| C5 | N1 | C3 | H5 | 104.0° | 90.0° |
| N1 | C5 | H6 | H7 | 130.6° | 131.9° |
| C3 | C4 | C5 | C6 | 118.1° | 114.3° |
| C3 | C4 | C5 | O4 | 115.1° | 114.6° |
| C3 | C4 | C6 | O4 | 130.6° | 131.5° |
| C3 | C4 | C6 | N2 | 168.2° | 180.0° |
| C3 | C4 | O4 | C14 | 161.9° | 170.5° |
| C4 | C3 | H4 | H5 | 130.8° | 131.7° |
| C3 | C4 | C5 | H6 | 104.6° | 90.9° |
| C3 | C4 | C5 | H7 | 127.3° | 137.7° |
| C3 | C4 | C6 | H8 | 71.1° | 60.4° |
| C3 | C4 | C6 | H9 | 47.5° | 60.4° |
| C5 | C4 | C6 | O4 | 129.8° | 131.5° |
| C5 | C4 | C6 | N2 | 92.2° | 83.0° |
| C5 | C4 | O4 | C14 | 60.8° | 73.2° |
| C5 | C4 | C3 | H4 | 127.1° | 137.7° |
| C5 | C4 | C3 | H5 | 104.7° | 91.0° |
| C4 | C5 | H6 | H7 | 130.6° | 131.8° |
| C5 | C4 | C6 | H8 | 28.5° | 36.6° |
| C5 | C4 | C6 | H9 | 147.1° | 157.4° |
| O2 | S1 | N2 | C6 | 30.3° | 23.5° |
| O2 | S1 | C7 | C12 | 6.6° | 23.3° |
| O2 | S1 | N2 | C7 | 114.5° | 113.5° |
| O2 | S1 | N2 | O3 | 131.8° | 133.0° |
| O2 | S1 | C7 | O3 | 133.9° | 132.9° |
| O2 | S1 | N2 | C13 | 151.2° | 156.5° |
| O2 | S1 | C7 | C8 | 178.0° | 156.4° |
| C4 | C6 | N2 | H8 | 120.7° | 119.7° |
| C4 | C6 | N2 | H9 | 120.7° | 119.6° |
| C4 | C6 | N2 | S1 | 168.5° | 131.6° |
| C4 | C6 | N2 | C13 | 13.1° | 48.4° |
| C6 | C4 | O4 | C14 | 65.4° | 58.1° |
| C6 | C4 | C3 | H4 | 15.3° | 108.1° |
| C6 | C4 | C3 | H5 | 143.5° | 23.2° |
| C6 | C4 | C5 | H6 | 137.3° | 23.4° |
| C6 | C4 | C5 | H7 | 9.2° | 108.0° |
| C4 | C6 | H8 | H9 | 117.8° | 120.7° |
| N2 | C6 | C4 | O4 | 37.6° | 48.4° |
| C6 | N2 | S1 | C13 | 178.5° | 180.0° |
| C6 | N2 | S1 | C7 | 84.2° | 90.0° |
| C6 | N2 | S1 | O3 | 162.0° | 156.5° |
| C6 | N2 | C13 | C14 | 13.7° | 52.2° |
| N2 | C6 | H8 | H9 | 117.8° | 120.6° |
| C6 | N2 | C13 | H11 | 133.9° | 67.6° |
| C6 | N2 | C13 | H12 | 106.6° | 172.0° |
| C4 | O4 | C14 | C13 | 67.7° | 59.9° |
| O4 | C4 | C3 | H4 | 114.5° | 23.0° |
| O4 | C4 | C3 | H5 | 13.7° | 154.4° |
| O4 | C4 | C5 | H6 | 10.5° | 154.5° |
| O4 | C4 | C5 | H7 | 117.6° | 23.0° |
| O4 | C4 | C6 | H8 | 158.3° | 168.1° |
| O4 | C4 | C6 | H9 | 83.1° | 71.2° |
| C4 | O4 | C14 | H13 | 171.8° | 60.0° |
| C4 | O4 | C14 | H14 | 52.7° | 180.0° |
| F1 | C11 | C12 | C10 | 179.3° | 180.0° |
| F1 | C11 | C12 | C7 | 177.1° | 180.0° |
| F1 | C11 | C10 | BR1 | 1.3° | 0.0° |
| F1 | C11 | C10 | C9 | 180.0° | 179.9° |
| F1 | C11 | C12 | H15 | 2.9° | 0.0° |
| C11 | C12 | C7 | H15 | 180.0° | 180.0° |
| C11 | C12 | C7 | S1 | 176.5° | 179.7° |
| C11 | C12 | C7 | C8 | 5.2° | 0.0° |
| C12 | C11 | C10 | BR1 | 179.5° | 180.0° |
| C12 | C11 | C10 | C9 | 0.8° | 0.0° |
| C12 | C7 | S1 | N2 | 106.4° | 90.3° |
| C12 | C7 | S1 | C8 | 171.5° | 179.7° |
| C12 | C7 | S1 | O3 | 140.4° | 156.2° |
| C7 | C12 | C11 | C10 | 2.1° | 0.0° |
| C12 | C7 | C8 | C9 | 5.4° | 0.1° |
| C12 | C7 | C8 | H10 | 174.6° | 180.0° |
| N2 | S1 | C7 | O3 | 113.2° | 113.5° |
| N2 | S1 | C7 | C8 | 65.1° | 90.0° |
| S1 | N2 | C13 | C14 | 167.9° | 127.8° |
| S1 | N2 | C6 | H8 | 47.8° | 11.9° |
| S1 | N2 | C6 | H9 | 70.8° | 108.8° |
| S1 | N2 | C13 | H11 | 47.7° | 112.5° |
| S1 | N2 | C13 | H12 | 71.8° | 7.9° |
| C7 | S1 | N2 | C13 | 94.3° | 90.0° |
| S1 | C7 | C8 | C9 | 176.8° | 179.8° |
| S1 | C7 | C8 | H10 | 3.2° | 0.3° |
| S1 | C7 | C12 | H15 | 3.5° | 0.3° |
| O3 | S1 | N2 | C13 | 19.4° | 23.5° |
| O3 | S1 | C7 | C8 | 48.1° | 23.5° |
| N2 | C13 | C14 | O4 | 39.4° | 54.1° |
| N2 | C13 | C14 | H11 | 120.3° | 119.8° |
| N2 | C13 | C14 | H12 | 120.2° | 119.9° |
| C13 | N2 | C6 | H8 | 133.7° | 168.1° |
| C13 | N2 | C6 | H9 | 107.7° | 71.3° |
| N2 | C13 | H11 | H12 | 119.2° | 120.5° |
| N2 | C13 | C14 | H13 | 159.9° | 65.8° |
| N2 | C13 | C14 | H14 | 81.0° | 174.1° |
| C11 | C10 | BR1 | C9 | 178.7° | 180.0° |
| C11 | C10 | C9 | C8 | 0.7° | 0.1° |
| C10 | C11 | C12 | H15 | 177.9° | 180.0° |
| C11 | C10 | C9 | H16 | 179.3° | 180.0° |
| O4 | C14 | C13 | H13 | 120.5° | 119.9° |
| O4 | C14 | C13 | H14 | 120.4° | 120.1° |
| O4 | C14 | C13 | H11 | 159.7° | 65.7° |
| O4 | C14 | C13 | H12 | 80.8° | 174.0° |
| O4 | C14 | H13 | H14 | 118.6° | 120.1° |
| C7 | C8 | C9 | C10 | 2.4° | 0.1° |
| C7 | C8 | C9 | H10 | 180.0° | 179.9° |
| C8 | C7 | C12 | H15 | 174.8° | 180.0° |
| C7 | C8 | C9 | H16 | 177.6° | 180.0° |
| C14 | C13 | H11 | H12 | 119.2° | 120.3° |
| C13 | C14 | H13 | H14 | 118.6° | 120.1° |
| BR1 | C10 | C9 | C8 | 179.4° | 180.0° |
| BR1 | C10 | C9 | H16 | 0.6° | 0.0° |
| C10 | C9 | C8 | H16 | 180.0° | 179.9° |
| C10 | C9 | C8 | H10 | 177.6° | 180.0° |
| H1 | C2 | H2 | CL1 | 115.6° | 120.0° |
| H10 | C8 | C9 | H16 | 2.4° | 0.1° |
| H11 | C13 | C14 | H13 | 79.9° | 174.4° |
| H11 | C13 | C14 | H14 | 39.2° | 54.4° |
| H12 | C13 | C14 | H13 | 39.6° | 54.1° |
| H12 | C13 | C14 | H14 | 158.7° | 65.9° |
