WQ5
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 | 1.47Å | 1.46Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C5 | C4 | sing | 1.53Å | 1.51Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C6 | N2 | sing | 1.47Å | 1.48Å | |
| C4 | C15 | sing | 1.53Å | 1.51Å | |
| O3 | S1 | doub | 1.42Å | 1.43Å | |
| N2 | S1 | sing | 1.66Å | 1.64Å | |
| N2 | C14 | sing | 1.47Å | 1.47Å | |
| C15 | C14 | sing | 1.53Å | 1.51Å | |
| F4 | C12 | sing | 1.35Å | 1.36Å | |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| S1 | C7 | sing | 1.76Å | 1.75Å | |
| S1 | O2 | doub | 1.42Å | 1.43Å | |
| C12 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.48Å | |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| F3 | C11 | sing | 1.40Å | 1.32Å | |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| F2 | C11 | sing | 1.40Å | 1.32Å | |
| C11 | F1 | sing | 1.40Å | 1.32Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.08Å | 1.08Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| N1 | H18 | sing | 0.97Å | 1.00Å | |
| C2 | CL1 | sing | 1.80Å | 1.77Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O1 | 120.3° | 120.0° |
| C2 | C1 | N1 | 117.1° | 120.0° |
| C1 | C2 | H8 | 108.2° | 109.4° |
| C1 | C2 | H9 | 108.2° | 109.5° |
| C1 | C2 | CL1 | 114.6° | 109.5° |
| O1 | C1 | N1 | 122.5° | 120.0° |
| C1 | N1 | C3 | 123.8° | 120.0° |
| C1 | N1 | H18 | 118.1° | 120.0° |
| N1 | C3 | C4 | 120.6° | 109.5° |
| N1 | C3 | H6 | 106.6° | 109.5° |
| N1 | C3 | H7 | 106.6° | 109.4° |
| C3 | N1 | H18 | 118.1° | 120.0° |
| C6 | C5 | C4 | 112.0° | 109.3° |
| C5 | C6 | N2 | 111.4° | 108.8° |
| C5 | C6 | H1 | 109.0° | 109.6° |
| C5 | C6 | H2 | 109.0° | 109.7° |
| C6 | C5 | H3 | 108.8° | 109.5° |
| C6 | C5 | H4 | 108.9° | 109.5° |
| C5 | C4 | C3 | 114.4° | 109.4° |
| C5 | C4 | C15 | 103.2° | 109.5° |
| C4 | C5 | H3 | 108.8° | 109.5° |
| C4 | C5 | H4 | 108.8° | 109.5° |
| C5 | C4 | H5 | 109.8° | 109.5° |
| C3 | C4 | C15 | 109.8° | 109.5° |
| C3 | C4 | H5 | 109.6° | 109.5° |
| C4 | C3 | H6 | 106.6° | 109.5° |
| C4 | C3 | H7 | 106.6° | 109.5° |
| C6 | N2 | S1 | 117.3° | 120.6° |
| C6 | N2 | C14 | 115.8° | 118.7° |
| N2 | C6 | H1 | 109.0° | 109.6° |
| N2 | C6 | H2 | 109.0° | 109.6° |
| C4 | C15 | C14 | 112.3° | 109.3° |
| C15 | C4 | H5 | 109.8° | 109.4° |
| C4 | C15 | H16 | 108.8° | 109.5° |
| C4 | C15 | H17 | 108.8° | 109.5° |
| O3 | S1 | N2 | 108.3° | 106.4° |
| O3 | S1 | C7 | 109.7° | 106.4° |
| O3 | S1 | O2 | 120.3° | 123.2° |
| S1 | N2 | C14 | 118.0° | 120.6° |
| N2 | S1 | C7 | 101.0° | 107.2° |
| N2 | S1 | O2 | 107.9° | 106.4° |
| N2 | C14 | C15 | 111.4° | 108.8° |
| N2 | C14 | H13 | 109.0° | 109.6° |
| N2 | C14 | H14 | 109.0° | 109.7° |
| C15 | C14 | H13 | 109.0° | 109.6° |
| C15 | C14 | H14 | 109.0° | 109.5° |
| C14 | C15 | H16 | 108.8° | 109.4° |
| C14 | C15 | H17 | 108.8° | 109.6° |
| F4 | C12 | C13 | 118.1° | 120.0° |
| F4 | C12 | C10 | 119.3° | 120.0° |
| C12 | C13 | C7 | 117.6° | 119.9° |
| C13 | C12 | C10 | 122.6° | 120.0° |
| C12 | C13 | H15 | 121.2° | 120.1° |
| C13 | C7 | S1 | 119.5° | 120.0° |
| C13 | C7 | C8 | 121.5° | 120.0° |
| C7 | C13 | H15 | 121.2° | 120.0° |
| C7 | S1 | O2 | 107.9° | 106.4° |
| S1 | C7 | C8 | 118.8° | 120.0° |
| C12 | C10 | C11 | 120.6° | 120.0° |
| C12 | C10 | C9 | 118.3° | 120.0° |
| C7 | C8 | C9 | 119.8° | 120.1° |
| C7 | C8 | H11 | 120.1° | 119.9° |
| C11 | C10 | C9 | 121.1° | 120.0° |
| C10 | C11 | F3 | 111.2° | 109.5° |
| C10 | C11 | F2 | 112.4° | 109.5° |
| C10 | C11 | F1 | 112.9° | 109.5° |
| C10 | C9 | C8 | 120.2° | 120.0° |
| C10 | C9 | H12 | 119.9° | 120.0° |
| F3 | C11 | F2 | 109.0° | 109.5° |
| F3 | C11 | F1 | 105.6° | 109.4° |
| C9 | C8 | H11 | 120.1° | 120.0° |
| C8 | C9 | H12 | 119.9° | 120.0° |
| F2 | C11 | F1 | 105.3° | 109.5° |
| H1 | C6 | H2 | 109.5° | 109.6° |
| H3 | C5 | H4 | 109.5° | 109.5° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H8 | C2 | H9 | 109.5° | 109.4° |
| H8 | C2 | CL1 | 108.2° | 109.5° |
| H9 | C2 | CL1 | 108.2° | 109.5° |
| H13 | C14 | H14 | 109.5° | 109.6° |
| H16 | C15 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O1 | N1 | 176.8° | 179.9° |
| C2 | C1 | N1 | C3 | 172.5° | 180.0° |
| C1 | C2 | H8 | H9 | 117.6° | 120.0° |
| C1 | C2 | H8 | CL1 | 124.7° | 120.0° |
| C1 | C2 | H9 | CL1 | 124.7° | 120.0° |
| C2 | C1 | N1 | H18 | 7.5° | 0.1° |
| O1 | C1 | N1 | C3 | 4.4° | 0.0° |
| O1 | C1 | C2 | H8 | 168.7° | 120.0° |
| O1 | C1 | C2 | H9 | 50.2° | 120.0° |
| O1 | C1 | N1 | H18 | 175.6° | 180.0° |
| O1 | C1 | C2 | CL1 | 70.6° | 0.1° |
| C1 | N1 | C3 | H18 | 180.0° | 180.0° |
| C1 | N1 | C3 | C4 | 71.9° | 180.0° |
| C1 | N1 | C3 | H6 | 166.5° | 60.0° |
| C1 | N1 | C3 | H7 | 49.7° | 60.0° |
| N1 | C1 | C2 | H8 | 14.3° | 60.0° |
| N1 | C1 | C2 | H9 | 132.8° | 59.9° |
| N1 | C1 | C2 | CL1 | 106.4° | 180.0° |
| N1 | C3 | C4 | C5 | 32.5° | 175.0° |
| N1 | C3 | C4 | H6 | 121.6° | 120.0° |
| N1 | C3 | C4 | H7 | 121.6° | 119.9° |
| N1 | C3 | C4 | C15 | 148.0° | 65.0° |
| N1 | C3 | C4 | H5 | 91.3° | 55.0° |
| N1 | C3 | H6 | H7 | 115.0° | 120.0° |
| C6 | C5 | C4 | H3 | 120.4° | 120.0° |
| C6 | C5 | C4 | H4 | 120.4° | 119.9° |
| C6 | C5 | C4 | C3 | 176.9° | 178.6° |
| C5 | C6 | N2 | H1 | 120.3° | 119.8° |
| C5 | C6 | N2 | H2 | 120.3° | 119.9° |
| C6 | C5 | C4 | C15 | 63.8° | 61.4° |
| C5 | C6 | N2 | S1 | 168.4° | 126.4° |
| C5 | C6 | N2 | C14 | 44.9° | 53.6° |
| C5 | C6 | H1 | H2 | 119.1° | 120.4° |
| C6 | C5 | H3 | H4 | 118.9° | 120.1° |
| C6 | C5 | C4 | H5 | 53.2° | 58.6° |
| C5 | C4 | C3 | C15 | 115.4° | 120.1° |
| C5 | C4 | C3 | H5 | 123.8° | 120.0° |
| C4 | C5 | C6 | N2 | 56.0° | 54.7° |
| C5 | C4 | C15 | H5 | 117.0° | 120.0° |
| C5 | C4 | C15 | C14 | 64.0° | 61.3° |
| C4 | C5 | C6 | H1 | 64.3° | 65.1° |
| C4 | C5 | C6 | H2 | 176.3° | 174.5° |
| C4 | C5 | H3 | H4 | 118.8° | 120.1° |
| C5 | C4 | C3 | H6 | 89.0° | 65.0° |
| C5 | C4 | C3 | H7 | 154.1° | 55.1° |
| C5 | C4 | C15 | H16 | 56.4° | 58.6° |
| C5 | C4 | C15 | H17 | 175.6° | 178.6° |
| C3 | C4 | C15 | H5 | 120.6° | 120.0° |
| C3 | C4 | C15 | C14 | 173.7° | 178.7° |
| C3 | C4 | C5 | H3 | 62.7° | 61.4° |
| C3 | C4 | C5 | H4 | 56.5° | 58.7° |
| C4 | C3 | H6 | H7 | 114.9° | 120.0° |
| C3 | C4 | C15 | H16 | 65.9° | 61.4° |
| C3 | C4 | C15 | H17 | 53.2° | 58.6° |
| C4 | C3 | N1 | H18 | 108.1° | 0.0° |
| C6 | N2 | S1 | O3 | 17.0° | 23.5° |
| C6 | N2 | S1 | C14 | 146.0° | 180.0° |
| C6 | N2 | C14 | C15 | 44.7° | 53.6° |
| C6 | N2 | S1 | C7 | 98.2° | 90.0° |
| C6 | N2 | S1 | O2 | 148.7° | 156.5° |
| N2 | C6 | H1 | H2 | 119.1° | 120.3° |
| N2 | C6 | C5 | H3 | 64.4° | 65.3° |
| N2 | C6 | C5 | H4 | 176.3° | 174.6° |
| C6 | N2 | C14 | H13 | 75.6° | 173.4° |
| C6 | N2 | C14 | H14 | 165.0° | 66.2° |
| C4 | C15 | C14 | N2 | 55.9° | 54.6° |
| C4 | C15 | C14 | H16 | 120.4° | 119.9° |
| C4 | C15 | C14 | H17 | 120.4° | 120.0° |
| C15 | C4 | C5 | H3 | 56.5° | 58.6° |
| C15 | C4 | C5 | H4 | 175.8° | 178.7° |
| C15 | C4 | C3 | H6 | 26.4° | 55.1° |
| C15 | C4 | C3 | H7 | 90.5° | 175.1° |
| C4 | C15 | C14 | H13 | 64.3° | 174.4° |
| C4 | C15 | C14 | H14 | 176.2° | 65.3° |
| C4 | C15 | H16 | H17 | 118.7° | 120.1° |
| O3 | S1 | N2 | C7 | 115.2° | 113.6° |
| O3 | S1 | N2 | O2 | 131.7° | 132.9° |
| O3 | S1 | N2 | C14 | 129.0° | 156.5° |
| O3 | S1 | C7 | C13 | 23.9° | 23.3° |
| O3 | S1 | C7 | O2 | 132.8° | 132.9° |
| O3 | S1 | C7 | C8 | 162.2° | 156.4° |
| S1 | N2 | C14 | C15 | 168.8° | 126.4° |
| N2 | S1 | C7 | C13 | 90.3° | 90.3° |
| N2 | S1 | C7 | O2 | 113.1° | 113.5° |
| N2 | S1 | C7 | C8 | 83.6° | 90.0° |
| S1 | N2 | C6 | H1 | 71.3° | 113.9° |
| S1 | N2 | C6 | H2 | 48.2° | 6.5° |
| S1 | N2 | C14 | H13 | 70.9° | 6.6° |
| S1 | N2 | C14 | H14 | 48.5° | 113.8° |
| N2 | C14 | C15 | H13 | 120.3° | 119.8° |
| N2 | C14 | C15 | H14 | 120.3° | 119.9° |
| C14 | N2 | S1 | C7 | 115.8° | 90.0° |
| C14 | N2 | S1 | O2 | 2.7° | 23.6° |
| C14 | N2 | C6 | H1 | 75.4° | 66.2° |
| C14 | N2 | C6 | H2 | 165.1° | 173.5° |
| N2 | C14 | H13 | H14 | 119.1° | 120.4° |
| N2 | C14 | C15 | H16 | 64.5° | 65.3° |
| N2 | C14 | C15 | H17 | 176.4° | 174.6° |
| C14 | C15 | C4 | H5 | 53.0° | 58.7° |
| C15 | C14 | H13 | H14 | 119.1° | 120.2° |
| C14 | C15 | H16 | H17 | 118.7° | 120.1° |
| F4 | C12 | C13 | C10 | 179.9° | 179.9° |
| F4 | C12 | C13 | C7 | 178.7° | 180.0° |
| F4 | C12 | C10 | C11 | 1.3° | 0.0° |
| F4 | C12 | C10 | C9 | 179.4° | 180.0° |
| F4 | C12 | C13 | H15 | 1.3° | 0.1° |
| C12 | C13 | C7 | H15 | 180.0° | 179.9° |
| C12 | C13 | C7 | S1 | 177.5° | 179.7° |
| C12 | C13 | C7 | C8 | 3.8° | 0.0° |
| C13 | C12 | C10 | C11 | 178.8° | 180.0° |
| C13 | C12 | C10 | C9 | 0.7° | 0.1° |
| C13 | C7 | S1 | C8 | 173.9° | 179.7° |
| C13 | C7 | S1 | O2 | 156.7° | 156.2° |
| C7 | C13 | C12 | C10 | 1.2° | 0.1° |
| C13 | C7 | C8 | C9 | 4.4° | 0.0° |
| C13 | C7 | C8 | H11 | 175.6° | 180.0° |
| S1 | C7 | C8 | C9 | 178.2° | 179.7° |
| S1 | C7 | C8 | H11 | 1.9° | 0.3° |
| S1 | C7 | C13 | H15 | 2.5° | 0.2° |
| O2 | S1 | C7 | C8 | 29.5° | 23.5° |
| C12 | C10 | C11 | C9 | 178.0° | 180.0° |
| C12 | C10 | C11 | F3 | 72.1° | 60.0° |
| C12 | C10 | C9 | C8 | 0.2° | 0.1° |
| C12 | C10 | C11 | F2 | 50.4° | 60.0° |
| C12 | C10 | C11 | F1 | 169.3° | 180.0° |
| C12 | C10 | C9 | H12 | 179.8° | 180.0° |
| C10 | C12 | C13 | H15 | 178.8° | 180.0° |
| C7 | C8 | C9 | C10 | 2.3° | 0.0° |
| C7 | C8 | C9 | H11 | 180.0° | 180.0° |
| C7 | C8 | C9 | H12 | 177.7° | 179.9° |
| C8 | C7 | C13 | H15 | 176.2° | 180.0° |
| C10 | C11 | F3 | F2 | 124.5° | 120.0° |
| C10 | C11 | F3 | F1 | 122.8° | 120.0° |
| C11 | C10 | C9 | C8 | 178.2° | 180.0° |
| C10 | C11 | F2 | F1 | 123.3° | 120.0° |
| C11 | C10 | C9 | H12 | 1.8° | 0.1° |
| C9 | C10 | C11 | F3 | 105.8° | 120.0° |
| C10 | C9 | C8 | H12 | 180.0° | 179.9° |
| C9 | C10 | C11 | F2 | 131.6° | 120.0° |
| C9 | C10 | C11 | F1 | 12.7° | 0.0° |
| C10 | C9 | C8 | H11 | 177.7° | 180.0° |
| F3 | C11 | F2 | F1 | 112.9° | 120.0° |
| H1 | C6 | C5 | H3 | 175.3° | 174.9° |
| H1 | C6 | C5 | H4 | 56.1° | 54.8° |
| H2 | C6 | C5 | H3 | 55.9° | 54.5° |
| H2 | C6 | C5 | H4 | 63.4° | 65.6° |
| H3 | C5 | C4 | H5 | 173.5° | 178.6° |
| H4 | C5 | C4 | H5 | 67.2° | 61.3° |
| H5 | C4 | C3 | H6 | 147.1° | 175.0° |
| H5 | C4 | C3 | H7 | 30.3° | 64.9° |
| H5 | C4 | C15 | H16 | 173.4° | 178.6° |
| H5 | C4 | C15 | H17 | 67.4° | 61.3° |
| H6 | C3 | N1 | H18 | 13.5° | 120.0° |
| H7 | C3 | N1 | H18 | 130.4° | 120.0° |
| H8 | C2 | H9 | CL1 | 117.7° | 120.0° |
| H11 | C8 | C9 | H12 | 2.3° | 0.1° |
| H13 | C14 | C15 | H16 | 175.2° | 54.5° |
| H13 | C14 | C15 | H17 | 56.1° | 65.6° |
| H14 | C14 | C15 | H16 | 55.8° | 174.8° |
| H14 | C14 | C15 | H17 | 63.3° | 54.7° |
