WQ0
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 | 1.24Å | |
| C1 | N1 | sing | 1.35Å | 1.33Å | |
| N1 | C3 | sing | 1.46Å | 1.46Å | |
| C14 | C13 | sing | 1.53Å | 1.52Å | |
| C14 | C4 | sing | 1.53Å | 1.52Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C13 | N2 | sing | 1.47Å | 1.48Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| O2 | S1 | doub | 1.42Å | 1.44Å | |
| F1 | C11 | sing | 1.35Å | 1.34Å | |
| N2 | S1 | sing | 1.66Å | 1.64Å | |
| N2 | C6 | sing | 1.47Å | 1.47Å | |
| C12 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| C12 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| S1 | C7 | sing | 1.76Å | 1.76Å | |
| S1 | O3 | doub | 1.42Å | 1.43Å | |
| C11 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | BR1 | sing | 1.89Å | 1.90Å | |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.08Å | 1.08Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| N1 | H9 | sing | 0.97Å | 1.00Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C4 | H12 | sing | 1.09Å | 1.10Å | |
| C5 | H13 | sing | 1.09Å | 1.10Å | |
| C5 | H14 | sing | 1.09Å | 1.10Å | |
| C6 | H15 | sing | 1.09Å | 1.10Å | |
| C6 | H16 | sing | 1.09Å | 1.10Å | |
| C8 | H17 | sing | 1.08Å | 1.08Å | |
| C9 | H18 | sing | 1.08Å | 1.08Å | |
| C2 | CL1 | sing | 1.80Å | 1.84Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O1 | 119.1° | 120.1° |
| C2 | C1 | N1 | 118.2° | 120.0° |
| C1 | C2 | H6 | 105.2° | 109.5° |
| C1 | C2 | H7 | 105.3° | 109.5° |
| C1 | C2 | CL1 | 125.8° | 109.5° |
| O1 | C1 | N1 | 122.7° | 119.9° |
| C1 | N1 | C3 | 123.5° | 120.0° |
| C1 | N1 | H9 | 118.2° | 120.0° |
| N1 | C3 | C4 | 119.0° | 109.5° |
| C3 | N1 | H9 | 118.2° | 120.0° |
| N1 | C3 | H10 | 107.1° | 109.5° |
| N1 | C3 | H11 | 107.0° | 109.4° |
| C13 | C14 | C4 | 114.0° | 109.3° |
| C14 | C13 | N2 | 112.8° | 108.8° |
| C14 | C13 | H1 | 108.7° | 109.5° |
| C14 | C13 | H2 | 108.6° | 109.7° |
| C13 | C14 | H4 | 108.3° | 109.5° |
| C13 | C14 | H5 | 108.3° | 109.5° |
| C14 | C4 | C3 | 113.2° | 109.5° |
| C14 | C4 | C5 | 113.3° | 109.6° |
| C4 | C14 | H4 | 108.3° | 109.5° |
| C4 | C14 | H5 | 108.3° | 109.5° |
| C14 | C4 | H12 | 107.0° | 109.5° |
| C3 | C4 | C5 | 109.0° | 109.5° |
| C4 | C3 | H10 | 107.0° | 109.4° |
| C4 | C3 | H11 | 107.1° | 109.5° |
| C3 | C4 | H12 | 106.9° | 109.5° |
| C13 | N2 | S1 | 115.3° | 120.6° |
| C13 | N2 | C6 | 112.9° | 118.8° |
| N2 | C13 | H1 | 108.6° | 109.6° |
| N2 | C13 | H2 | 108.6° | 109.6° |
| C4 | C5 | C6 | 113.8° | 109.4° |
| C5 | C4 | H12 | 107.0° | 109.4° |
| C4 | C5 | H13 | 108.4° | 109.5° |
| C4 | C5 | H14 | 108.4° | 109.6° |
| O2 | S1 | N2 | 107.1° | 106.4° |
| O2 | S1 | C7 | 108.1° | 106.4° |
| O2 | S1 | O3 | 119.0° | 123.1° |
| F1 | C11 | C12 | 118.7° | 120.1° |
| F1 | C11 | C10 | 119.1° | 120.0° |
| S1 | N2 | C6 | 117.0° | 120.6° |
| N2 | S1 | C7 | 104.9° | 107.2° |
| N2 | S1 | O3 | 108.9° | 106.4° |
| N2 | C6 | C5 | 110.0° | 108.8° |
| N2 | C6 | H15 | 109.3° | 109.6° |
| N2 | C6 | H16 | 109.3° | 109.7° |
| C11 | C12 | C7 | 118.1° | 120.0° |
| C12 | C11 | C10 | 122.2° | 119.9° |
| C11 | C12 | H3 | 120.9° | 120.0° |
| C12 | C7 | S1 | 119.5° | 120.0° |
| C12 | C7 | C8 | 120.8° | 120.1° |
| C7 | C12 | H3 | 121.0° | 120.0° |
| C6 | C5 | H13 | 108.4° | 109.5° |
| C6 | C5 | H14 | 108.4° | 109.5° |
| C5 | C6 | H15 | 109.3° | 109.6° |
| C5 | C6 | H16 | 109.3° | 109.5° |
| C7 | S1 | O3 | 107.9° | 106.4° |
| S1 | C7 | C8 | 119.7° | 120.0° |
| C11 | C10 | BR1 | 120.2° | 120.0° |
| C11 | C10 | C9 | 119.1° | 120.0° |
| C7 | C8 | C9 | 120.2° | 120.1° |
| C7 | C8 | H17 | 119.9° | 120.0° |
| BR1 | C10 | C9 | 120.7° | 120.0° |
| C10 | C9 | C8 | 119.7° | 119.9° |
| C10 | C9 | H18 | 120.1° | 120.0° |
| C9 | C8 | H17 | 119.9° | 119.9° |
| C8 | C9 | H18 | 120.2° | 120.0° |
| H1 | C13 | H2 | 109.4° | 109.6° |
| H4 | C14 | H5 | 109.5° | 109.5° |
| H6 | C2 | H7 | 109.5° | 109.5° |
| H6 | C2 | CL1 | 105.2° | 109.5° |
| H7 | C2 | CL1 | 105.2° | 109.4° |
| H10 | C3 | H11 | 109.4° | 109.5° |
| H13 | C5 | H14 | 109.5° | 109.5° |
| H15 | C6 | H16 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O1 | N1 | 178.8° | 180.0° |
| C2 | C1 | N1 | C3 | 174.7° | 180.0° |
| C1 | C2 | H6 | H7 | 112.7° | 120.0° |
| C1 | C2 | H6 | CL1 | 134.7° | 120.0° |
| C1 | C2 | H7 | CL1 | 134.7° | 120.0° |
| C2 | C1 | N1 | H9 | 5.3° | 0.0° |
| O1 | C1 | N1 | C3 | 4.1° | 0.0° |
| O1 | C1 | C2 | H6 | 170.0° | 120.0° |
| O1 | C1 | C2 | H7 | 54.4° | 120.0° |
| O1 | C1 | N1 | H9 | 175.9° | 180.0° |
| O1 | C1 | C2 | CL1 | 67.8° | 0.0° |
| C1 | N1 | C3 | H9 | 180.0° | 180.0° |
| C1 | N1 | C3 | C4 | 83.0° | 180.0° |
| N1 | C1 | C2 | H6 | 11.2° | 60.0° |
| N1 | C1 | C2 | H7 | 126.8° | 60.0° |
| C1 | N1 | C3 | H10 | 155.6° | 60.0° |
| C1 | N1 | C3 | H11 | 38.4° | 60.0° |
| N1 | C1 | C2 | CL1 | 111.0° | 180.0° |
| N1 | C3 | C4 | C14 | 25.0° | 175.0° |
| N1 | C3 | C4 | H10 | 121.4° | 120.0° |
| N1 | C3 | C4 | H11 | 121.4° | 120.0° |
| N1 | C3 | C4 | C5 | 152.1° | 64.9° |
| N1 | C3 | H10 | H11 | 115.7° | 120.0° |
| N1 | C3 | C4 | H12 | 92.6° | 55.0° |
| C13 | C14 | C4 | H4 | 120.7° | 119.9° |
| C13 | C14 | C4 | H5 | 120.7° | 120.0° |
| C13 | C14 | C4 | C3 | 175.4° | 178.6° |
| C14 | C13 | N2 | H1 | 120.5° | 119.7° |
| C14 | C13 | N2 | H2 | 120.5° | 120.0° |
| C13 | C14 | C4 | C5 | 50.6° | 61.3° |
| C14 | C13 | N2 | S1 | 173.8° | 126.4° |
| C14 | C13 | N2 | C6 | 35.7° | 53.6° |
| C14 | C13 | H1 | H2 | 118.5° | 120.4° |
| C13 | C14 | H4 | H5 | 118.0° | 120.0° |
| C13 | C14 | C4 | H12 | 67.1° | 58.6° |
| C14 | C4 | C3 | C5 | 127.1° | 120.1° |
| C14 | C4 | C3 | H12 | 117.6° | 120.0° |
| C4 | C14 | C13 | N2 | 21.9° | 54.6° |
| C14 | C4 | C5 | H12 | 117.6° | 120.0° |
| C14 | C4 | C5 | C6 | 20.5° | 61.3° |
| C4 | C14 | C13 | H1 | 98.6° | 65.2° |
| C4 | C14 | C13 | H2 | 142.4° | 174.5° |
| C4 | C14 | H4 | H5 | 117.9° | 120.1° |
| C14 | C4 | C3 | H10 | 96.4° | 55.0° |
| C14 | C4 | C3 | H11 | 146.4° | 65.0° |
| C14 | C4 | C5 | H13 | 100.1° | 58.6° |
| C14 | C4 | C5 | H14 | 141.2° | 178.7° |
| C3 | C4 | C5 | H12 | 115.3° | 120.0° |
| C3 | C4 | C5 | C6 | 147.6° | 178.6° |
| C3 | C4 | C14 | H4 | 54.7° | 61.4° |
| C3 | C4 | C14 | H5 | 63.9° | 58.7° |
| C4 | C3 | N1 | H9 | 97.0° | 0.0° |
| C4 | C3 | H10 | H11 | 115.7° | 120.0° |
| C3 | C4 | C5 | H13 | 26.9° | 61.4° |
| C3 | C4 | C5 | H14 | 91.8° | 58.6° |
| C13 | N2 | S1 | O2 | 48.0° | 156.5° |
| C13 | N2 | S1 | C6 | 136.4° | 180.0° |
| C13 | N2 | C6 | C5 | 66.1° | 53.6° |
| C13 | N2 | S1 | C7 | 66.7° | 90.0° |
| C13 | N2 | S1 | O3 | 177.9° | 23.6° |
| N2 | C13 | H1 | H2 | 118.5° | 120.3° |
| N2 | C13 | C14 | H4 | 98.8° | 65.4° |
| N2 | C13 | C14 | H5 | 142.6° | 174.6° |
| C13 | N2 | C6 | H15 | 173.8° | 173.4° |
| C13 | N2 | C6 | H16 | 54.0° | 66.2° |
| C4 | C5 | C6 | N2 | 35.1° | 54.6° |
| C4 | C5 | C6 | H13 | 120.6° | 120.0° |
| C4 | C5 | C6 | H14 | 120.6° | 120.0° |
| C5 | C4 | C14 | H4 | 70.1° | 58.6° |
| C5 | C4 | C14 | H5 | 171.2° | 178.7° |
| C5 | C4 | C3 | H10 | 30.7° | 175.1° |
| C5 | C4 | C3 | H11 | 86.5° | 55.1° |
| C4 | C5 | H13 | H14 | 118.0° | 120.1° |
| C4 | C5 | C6 | H15 | 155.2° | 174.4° |
| C4 | C5 | C6 | H16 | 85.0° | 65.3° |
| O2 | S1 | N2 | C7 | 114.8° | 113.5° |
| O2 | S1 | N2 | O3 | 129.9° | 132.9° |
| O2 | S1 | N2 | C6 | 175.6° | 23.6° |
| O2 | S1 | C7 | C12 | 23.7° | 23.6° |
| O2 | S1 | C7 | O3 | 129.9° | 132.9° |
| O2 | S1 | C7 | C8 | 158.7° | 156.5° |
| F1 | C11 | C12 | C10 | 179.0° | 180.0° |
| F1 | C11 | C12 | C7 | 179.6° | 180.0° |
| F1 | C11 | C10 | BR1 | 0.7° | 0.0° |
| F1 | C11 | C10 | C9 | 179.7° | 180.0° |
| F1 | C11 | C12 | H3 | 0.4° | 0.2° |
| N2 | S1 | C7 | C12 | 90.4° | 90.0° |
| S1 | N2 | C6 | C5 | 156.5° | 126.4° |
| N2 | S1 | C7 | O3 | 116.0° | 113.6° |
| N2 | S1 | C7 | C8 | 87.3° | 90.0° |
| S1 | N2 | C13 | H1 | 65.7° | 113.9° |
| S1 | N2 | C13 | H2 | 53.3° | 6.4° |
| S1 | N2 | C6 | H15 | 36.4° | 6.6° |
| S1 | N2 | C6 | H16 | 83.4° | 113.8° |
| N2 | C6 | C5 | H15 | 120.1° | 119.8° |
| N2 | C6 | C5 | H16 | 120.1° | 119.9° |
| C6 | N2 | S1 | C7 | 69.6° | 90.0° |
| C6 | N2 | S1 | O3 | 45.7° | 156.5° |
| C6 | N2 | C13 | H1 | 156.2° | 66.2° |
| C6 | N2 | C13 | H2 | 84.8° | 173.5° |
| N2 | C6 | C5 | H13 | 155.7° | 65.4° |
| N2 | C6 | C5 | H14 | 85.6° | 174.6° |
| N2 | C6 | H15 | H16 | 119.7° | 120.5° |
| C11 | C12 | C7 | H3 | 180.0° | 179.8° |
| C11 | C12 | C7 | S1 | 178.2° | 180.0° |
| C11 | C12 | C7 | C8 | 0.6° | 0.1° |
| C12 | C11 | C10 | BR1 | 178.3° | 180.0° |
| C12 | C11 | C10 | C9 | 1.3° | 0.0° |
| C12 | C7 | S1 | C8 | 177.6° | 179.9° |
| C12 | C7 | S1 | O3 | 153.6° | 156.5° |
| C7 | C12 | C11 | C10 | 0.6° | 0.0° |
| C12 | C7 | C8 | C9 | 1.1° | 0.1° |
| C12 | C7 | C8 | H17 | 178.9° | 180.0° |
| C6 | C5 | C4 | H12 | 97.1° | 58.7° |
| C6 | C5 | H13 | H14 | 118.1° | 120.0° |
| C5 | C6 | H15 | H16 | 119.7° | 120.3° |
| S1 | C7 | C8 | C9 | 178.7° | 180.0° |
| S1 | C7 | C12 | H3 | 1.8° | 0.2° |
| S1 | C7 | C8 | H17 | 1.3° | 0.0° |
| O3 | S1 | C7 | C8 | 28.8° | 23.6° |
| C11 | C10 | BR1 | C9 | 179.6° | 180.0° |
| C11 | C10 | C9 | C8 | 0.8° | 0.0° |
| C10 | C11 | C12 | H3 | 179.4° | 179.8° |
| C11 | C10 | C9 | H18 | 179.1° | 180.0° |
| C7 | C8 | C9 | C10 | 0.3° | 0.0° |
| C7 | C8 | C9 | H17 | 180.0° | 180.0° |
| C8 | C7 | C12 | H3 | 179.4° | 179.7° |
| C7 | C8 | C9 | H18 | 179.7° | 180.0° |
| BR1 | C10 | C9 | C8 | 178.8° | 180.0° |
| BR1 | C10 | C9 | H18 | 1.2° | 0.0° |
| C10 | C9 | C8 | H18 | 180.0° | 180.0° |
| C10 | C9 | C8 | H17 | 179.6° | 180.0° |
| H1 | C13 | C14 | H4 | 140.8° | 174.9° |
| H1 | C13 | C14 | H5 | 22.1° | 54.8° |
| H2 | C13 | C14 | H4 | 21.8° | 54.5° |
| H2 | C13 | C14 | H5 | 96.9° | 65.5° |
| H4 | C14 | C4 | H12 | 172.2° | 178.6° |
| H5 | C14 | C4 | H12 | 53.6° | 61.3° |
| H6 | C2 | H7 | CL1 | 112.7° | 120.0° |
| H9 | N1 | C3 | H10 | 24.4° | 120.0° |
| H9 | N1 | C3 | H11 | 141.6° | 120.0° |
| H10 | C3 | C4 | H12 | 146.1° | 65.0° |
| H11 | C3 | C4 | H12 | 28.8° | 175.0° |
| H12 | C4 | C5 | H13 | 142.2° | 178.6° |
| H12 | C4 | C5 | H14 | 23.5° | 61.3° |
| H13 | C5 | C6 | H15 | 84.2° | 54.4° |
| H13 | C5 | C6 | H16 | 35.6° | 174.7° |
| H14 | C5 | C6 | H15 | 34.5° | 65.6° |
| H14 | C5 | C6 | H16 | 154.3° | 54.7° |
| H17 | C8 | C9 | H18 | 0.3° | 0.0° |
