WQ9
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 | 1.22Å | |
| C1 | N1 | sing | 1.35Å | 1.34Å | |
| N1 | C3 | sing | 1.47Å | 1.46Å | |
| N1 | C15 | sing | 1.48Å | 1.47Å | |
| C3 | C4 | sing | 1.55Å | 1.52Å | |
| C15 | C5 | sing | 1.53Å | 1.54Å | |
| O2 | S1 | doub | 1.42Å | 1.43Å | |
| C14 | C5 | sing | 1.53Å | 1.54Å | |
| C14 | N2 | sing | 1.48Å | 1.48Å | |
| F1 | C12 | sing | 1.35Å | 1.33Å | |
| C4 | C5 | sing | 1.53Å | 1.56Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| N2 | S1 | sing | 1.66Å | 1.62Å | |
| N2 | C7 | sing | 1.47Å | 1.48Å | |
| S1 | C8 | sing | 1.76Å | 1.77Å | |
| S1 | O3 | doub | 1.42Å | 1.43Å | |
| C12 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.55Å | 1.50Å | |
| C11 | BR1 | sing | 1.89Å | 1.90Å | |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | 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 | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C13 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C2 | CL1 | sing | 1.80Å | 1.77Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O1 | 121.2° | 120.0° |
| C2 | C1 | N1 | 118.0° | 120.0° |
| C1 | C2 | H1 | 107.8° | 109.5° |
| C1 | C2 | H2 | 107.8° | 109.5° |
| C1 | C2 | CL1 | 116.1° | 109.5° |
| O1 | C1 | N1 | 120.8° | 120.0° |
| C1 | N1 | C3 | 130.1° | 125.6° |
| C1 | N1 | C15 | 123.7° | 125.6° |
| C3 | N1 | C15 | 106.2° | 108.8° |
| N1 | C3 | C4 | 98.1° | 107.3° |
| N1 | C3 | H4 | 112.2° | 109.9° |
| N1 | C3 | H5 | 112.2° | 109.8° |
| N1 | C15 | C5 | 105.8° | 104.6° |
| N1 | C15 | H17 | 110.4° | 110.4° |
| N1 | C15 | H18 | 110.4° | 110.4° |
| C3 | C4 | C5 | 106.7° | 102.7° |
| C4 | C3 | H4 | 112.2° | 109.9° |
| C4 | C3 | H5 | 112.2° | 109.9° |
| C3 | C4 | H6 | 110.2° | 110.8° |
| C3 | C4 | H7 | 110.2° | 110.8° |
| C15 | C5 | C14 | 132.0° | 112.8° |
| C15 | C5 | C4 | 84.7° | 103.7° |
| C15 | C5 | C6 | 119.9° | 112.3° |
| C5 | C15 | H17 | 110.4° | 110.5° |
| C5 | C15 | H18 | 110.4° | 110.4° |
| O2 | S1 | N2 | 106.3° | 106.4° |
| O2 | S1 | C8 | 108.6° | 106.4° |
| O2 | S1 | O3 | 119.7° | 123.1° |
| C5 | C14 | N2 | 100.0° | 104.6° |
| C14 | C5 | C4 | 89.8° | 112.4° |
| C14 | C5 | C6 | 107.6° | 103.8° |
| C5 | C14 | H15 | 111.8° | 110.4° |
| C5 | C14 | H16 | 111.8° | 110.4° |
| C14 | N2 | S1 | 120.5° | 125.5° |
| C14 | N2 | C7 | 105.6° | 108.8° |
| N2 | C14 | H15 | 111.8° | 110.4° |
| N2 | C14 | H16 | 111.8° | 110.5° |
| F1 | C12 | C13 | 118.1° | 120.1° |
| F1 | C12 | C11 | 119.1° | 120.0° |
| C4 | C5 | C6 | 104.8° | 112.2° |
| C5 | C4 | H6 | 110.2° | 110.8° |
| C5 | C4 | H7 | 110.2° | 110.7° |
| C5 | C6 | C7 | 103.6° | 102.7° |
| C5 | C6 | H8 | 110.9° | 110.7° |
| C5 | C6 | H9 | 110.9° | 110.8° |
| C12 | C13 | C8 | 118.4° | 120.0° |
| C13 | C12 | C11 | 122.8° | 119.9° |
| C12 | C13 | H14 | 120.8° | 120.0° |
| C13 | C8 | S1 | 119.9° | 120.0° |
| C13 | C8 | C9 | 119.9° | 120.0° |
| C8 | C13 | H14 | 120.8° | 120.0° |
| S1 | N2 | C7 | 116.8° | 125.6° |
| N2 | S1 | C8 | 107.6° | 107.2° |
| N2 | S1 | O3 | 106.4° | 106.3° |
| N2 | C7 | C6 | 103.9° | 107.4° |
| N2 | C7 | H10 | 110.8° | 109.9° |
| N2 | C7 | H11 | 110.9° | 109.9° |
| C8 | S1 | O3 | 107.7° | 106.4° |
| S1 | C8 | C9 | 120.2° | 120.0° |
| C12 | C11 | BR1 | 121.0° | 120.0° |
| C12 | C11 | C10 | 118.1° | 120.0° |
| C8 | C9 | C10 | 120.5° | 120.1° |
| C8 | C9 | H12 | 119.8° | 119.9° |
| C7 | C6 | H8 | 110.9° | 110.7° |
| C7 | C6 | H9 | 110.9° | 110.8° |
| C6 | C7 | H10 | 110.8° | 109.9° |
| C6 | C7 | H11 | 110.8° | 109.8° |
| BR1 | C11 | C10 | 120.8° | 120.0° |
| C11 | C10 | C9 | 120.3° | 120.0° |
| C11 | C10 | H13 | 119.9° | 120.0° |
| C10 | C9 | H12 | 119.8° | 120.0° |
| C9 | C10 | H13 | 119.8° | 120.0° |
| H1 | C2 | H2 | 109.5° | 109.4° |
| H1 | C2 | CL1 | 107.8° | 109.5° |
| H2 | C2 | CL1 | 107.8° | 109.5° |
| H4 | C3 | H5 | 109.5° | 110.0° |
| H6 | C4 | H7 | 109.5° | 110.8° |
| H8 | C6 | H9 | 109.4° | 110.9° |
| H10 | C7 | H11 | 109.5° | 109.9° |
| H15 | C14 | H16 | 109.5° | 110.5° |
| H17 | C15 | H18 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O1 | N1 | 177.5° | 179.7° |
| C2 | C1 | N1 | C3 | 27.6° | 0.3° |
| C2 | C1 | N1 | C15 | 150.3° | 179.5° |
| C1 | C2 | H1 | H2 | 117.0° | 120.0° |
| C1 | C2 | H1 | CL1 | 126.0° | 120.0° |
| C1 | C2 | H2 | CL1 | 126.0° | 120.0° |
| O1 | C1 | N1 | C3 | 154.9° | 180.0° |
| O1 | C1 | N1 | C15 | 27.3° | 0.2° |
| O1 | C1 | C2 | H1 | 125.5° | 120.1° |
| O1 | C1 | C2 | H2 | 7.4° | 120.0° |
| O1 | C1 | C2 | CL1 | 113.5° | 0.0° |
| C1 | N1 | C3 | C15 | 178.1° | 179.8° |
| C1 | N1 | C3 | C4 | 176.0° | 179.1° |
| C1 | N1 | C15 | C5 | 145.0° | 157.7° |
| N1 | C1 | C2 | H1 | 56.9° | 59.7° |
| N1 | C1 | C2 | H2 | 175.0° | 60.3° |
| C1 | N1 | C3 | H4 | 65.9° | 59.7° |
| C1 | N1 | C3 | H5 | 57.9° | 61.5° |
| C1 | N1 | C15 | H17 | 95.6° | 83.4° |
| C1 | N1 | C15 | H18 | 25.5° | 39.0° |
| N1 | C1 | C2 | CL1 | 64.1° | 179.7° |
| N1 | C3 | C4 | H4 | 118.1° | 119.4° |
| N1 | C3 | C4 | H5 | 118.1° | 119.4° |
| C3 | N1 | C15 | C5 | 36.7° | 22.5° |
| N1 | C3 | C4 | C5 | 40.5° | 20.5° |
| N1 | C3 | H4 | H5 | 125.3° | 121.1° |
| N1 | C3 | C4 | H6 | 160.0° | 138.9° |
| N1 | C3 | C4 | H7 | 79.1° | 97.8° |
| C3 | N1 | C15 | H17 | 82.7° | 96.4° |
| C3 | N1 | C15 | H18 | 156.2° | 141.2° |
| C15 | N1 | C3 | C4 | 2.1° | 1.1° |
| N1 | C15 | C5 | H17 | 119.4° | 118.8° |
| N1 | C15 | C5 | H18 | 119.4° | 118.7° |
| N1 | C15 | C5 | C14 | 30.6° | 86.7° |
| N1 | C15 | C5 | C4 | 54.4° | 35.1° |
| N1 | C15 | C5 | C6 | 158.4° | 156.5° |
| C15 | N1 | C3 | H4 | 116.0° | 120.6° |
| C15 | N1 | C3 | H5 | 120.2° | 118.3° |
| N1 | C15 | H17 | H18 | 121.7° | 122.4° |
| C3 | C4 | C5 | C15 | 57.1° | 33.6° |
| C3 | C4 | C5 | C14 | 75.1° | 88.5° |
| C3 | C4 | C5 | H6 | 119.6° | 118.4° |
| C3 | C4 | C5 | H7 | 119.6° | 118.3° |
| C3 | C4 | C5 | C6 | 176.7° | 155.0° |
| C4 | C3 | H4 | H5 | 125.3° | 121.1° |
| C3 | C4 | H6 | H7 | 121.3° | 123.4° |
| C15 | C5 | C14 | C4 | 82.7° | 116.8° |
| C15 | C5 | C14 | C6 | 171.9° | 121.8° |
| C15 | C5 | C14 | N2 | 146.3° | 156.5° |
| C15 | C5 | C4 | C6 | 119.6° | 121.4° |
| C15 | C5 | C6 | C7 | 172.4° | 155.5° |
| C15 | C5 | C4 | H6 | 176.7° | 151.9° |
| C15 | C5 | C4 | H7 | 62.4° | 84.8° |
| C15 | C5 | C6 | H8 | 68.5° | 86.2° |
| C15 | C5 | C6 | H9 | 53.4° | 37.2° |
| C15 | C5 | C14 | H15 | 27.9° | 37.7° |
| C15 | C5 | C14 | H16 | 95.3° | 84.7° |
| C5 | C15 | H17 | H18 | 121.7° | 122.4° |
| O2 | S1 | N2 | C14 | 47.7° | 23.6° |
| O2 | S1 | C8 | C13 | 7.4° | 156.2° |
| O2 | S1 | N2 | C8 | 116.2° | 113.6° |
| O2 | S1 | N2 | O3 | 128.6° | 132.8° |
| O2 | S1 | N2 | C7 | 178.0° | 156.4° |
| O2 | S1 | C8 | O3 | 131.0° | 132.9° |
| O2 | S1 | C8 | C9 | 172.4° | 23.5° |
| C5 | C14 | N2 | H15 | 118.4° | 118.8° |
| C5 | C14 | N2 | H16 | 118.4° | 118.7° |
| C14 | C5 | C4 | C6 | 108.1° | 116.5° |
| C5 | C14 | N2 | S1 | 177.2° | 157.9° |
| C5 | C14 | N2 | C7 | 42.1° | 22.2° |
| C14 | C5 | C6 | C7 | 0.6° | 33.4° |
| C14 | C5 | C4 | H6 | 44.4° | 29.9° |
| C14 | C5 | C4 | H7 | 165.3° | 153.2° |
| C14 | C5 | C6 | H8 | 118.5° | 151.7° |
| C14 | C5 | C6 | H9 | 119.7° | 84.9° |
| C5 | C14 | H15 | H16 | 124.4° | 122.3° |
| C14 | C5 | C15 | H17 | 150.0° | 154.5° |
| C14 | C5 | C15 | H18 | 88.9° | 32.0° |
| N2 | C14 | C5 | C4 | 131.0° | 86.7° |
| N2 | C14 | C5 | C6 | 25.6° | 34.8° |
| C14 | N2 | S1 | C7 | 130.3° | 179.9° |
| C14 | N2 | S1 | C8 | 68.4° | 90.0° |
| C14 | N2 | S1 | O3 | 176.4° | 156.5° |
| C14 | N2 | C7 | C6 | 43.6° | 0.9° |
| C14 | N2 | C7 | H10 | 162.7° | 120.4° |
| C14 | N2 | C7 | H11 | 75.5° | 118.6° |
| N2 | C14 | H15 | H16 | 124.4° | 122.5° |
| F1 | C12 | C13 | C11 | 179.6° | 179.8° |
| F1 | C12 | C13 | C8 | 180.0° | 179.7° |
| F1 | C12 | C11 | BR1 | 0.1° | 0.1° |
| F1 | C12 | C11 | C10 | 179.9° | 180.0° |
| F1 | C12 | C13 | H14 | 0.0° | 0.2° |
| C4 | C5 | C6 | C7 | 95.2° | 88.1° |
| C5 | C4 | C3 | H4 | 77.7° | 98.9° |
| C5 | C4 | C3 | H5 | 158.5° | 139.9° |
| C5 | C4 | H6 | H7 | 121.3° | 123.3° |
| C4 | C5 | C6 | H8 | 23.9° | 30.1° |
| C4 | C5 | C6 | H9 | 145.8° | 153.5° |
| C4 | C5 | C14 | H15 | 110.5° | 154.5° |
| C4 | C5 | C14 | H16 | 12.6° | 32.1° |
| C4 | C5 | C15 | H17 | 65.0° | 83.8° |
| C4 | C5 | C15 | H18 | 173.8° | 153.8° |
| C5 | C6 | C7 | N2 | 25.0° | 20.6° |
| C5 | C6 | C7 | H8 | 119.1° | 118.3° |
| C5 | C6 | C7 | H9 | 119.1° | 118.3° |
| C6 | C5 | C4 | H6 | 63.7° | 86.6° |
| C6 | C5 | C4 | H7 | 57.2° | 36.7° |
| C5 | C6 | H8 | H9 | 122.7° | 123.3° |
| C5 | C6 | C7 | H10 | 144.1° | 98.9° |
| C5 | C6 | C7 | H11 | 94.1° | 140.1° |
| C6 | C5 | C14 | H15 | 144.0° | 84.0° |
| C6 | C5 | C14 | H16 | 92.9° | 153.6° |
| C6 | C5 | C15 | H17 | 39.0° | 37.6° |
| C6 | C5 | C15 | H18 | 82.2° | 84.8° |
| C12 | C13 | C8 | H14 | 180.0° | 179.5° |
| C12 | C13 | C8 | S1 | 180.0° | 179.7° |
| C12 | C13 | C8 | C9 | 0.2° | 0.5° |
| C13 | C12 | C11 | BR1 | 179.7° | 179.7° |
| C13 | C12 | C11 | C10 | 0.5° | 0.2° |
| C13 | C8 | S1 | N2 | 107.3° | 90.2° |
| C13 | C8 | S1 | C9 | 179.8° | 179.7° |
| C13 | C8 | S1 | O3 | 138.3° | 23.3° |
| C8 | C13 | C12 | C11 | 0.4° | 0.5° |
| C13 | C8 | C9 | C10 | 0.2° | 0.3° |
| C13 | C8 | C9 | H12 | 179.8° | 179.8° |
| N2 | S1 | C8 | O3 | 114.4° | 113.5° |
| N2 | S1 | C8 | C9 | 72.9° | 90.1° |
| S1 | N2 | C7 | C6 | 179.4° | 179.2° |
| S1 | N2 | C7 | H10 | 60.3° | 59.7° |
| S1 | N2 | C7 | H11 | 61.5° | 61.4° |
| S1 | N2 | C14 | H15 | 64.4° | 83.3° |
| S1 | N2 | C14 | H16 | 58.7° | 39.2° |
| C7 | N2 | S1 | C8 | 61.9° | 90.0° |
| C7 | N2 | S1 | O3 | 53.3° | 23.6° |
| N2 | C7 | C6 | H10 | 119.1° | 119.5° |
| N2 | C7 | C6 | H11 | 119.1° | 119.5° |
| N2 | C7 | C6 | H8 | 144.1° | 138.8° |
| N2 | C7 | C6 | H9 | 94.1° | 97.8° |
| N2 | C7 | H10 | H11 | 122.6° | 121.1° |
| C7 | N2 | C14 | H15 | 160.6° | 96.6° |
| C7 | N2 | C14 | H16 | 76.3° | 140.9° |
| S1 | C8 | C9 | C10 | 180.0° | 180.0° |
| S1 | C8 | C9 | H12 | 0.0° | 0.0° |
| S1 | C8 | C13 | H14 | 0.0° | 0.3° |
| O3 | S1 | C8 | C9 | 41.4° | 156.5° |
| C12 | C11 | BR1 | C10 | 179.8° | 179.9° |
| C12 | C11 | C10 | C9 | 0.5° | 0.0° |
| C12 | C11 | C10 | H13 | 179.5° | 180.0° |
| C11 | C12 | C13 | H14 | 179.6° | 180.0° |
| C8 | C9 | C10 | C11 | 0.3° | 0.0° |
| C8 | C9 | C10 | H12 | 180.0° | 180.0° |
| C8 | C9 | C10 | H13 | 179.7° | 180.0° |
| C9 | C8 | C13 | H14 | 179.8° | 180.0° |
| C7 | C6 | H8 | H9 | 122.7° | 123.4° |
| C6 | C7 | H10 | H11 | 122.6° | 121.0° |
| BR1 | C11 | C10 | C9 | 179.7° | 180.0° |
| BR1 | C11 | C10 | H13 | 0.3° | 0.0° |
| C11 | C10 | C9 | H13 | 180.0° | 180.0° |
| C11 | C10 | C9 | H12 | 179.6° | 180.0° |
| H1 | C2 | H2 | CL1 | 117.0° | 120.0° |
| H4 | C3 | C4 | H6 | 41.9° | 19.4° |
| H4 | C3 | C4 | H7 | 162.8° | 142.8° |
| H5 | C3 | C4 | H6 | 81.9° | 101.7° |
| H5 | C3 | C4 | H7 | 39.0° | 21.6° |
| H8 | C6 | C7 | H10 | 96.8° | 19.3° |
| H8 | C6 | C7 | H11 | 25.0° | 101.7° |
| H9 | C6 | C7 | H10 | 25.0° | 142.8° |
| H9 | C6 | C7 | H11 | 146.8° | 21.8° |
| H12 | C9 | C10 | H13 | 0.4° | 0.1° |
