WQI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | S1 | doub | 1.42Å | 1.43Å | |
| O3 | S1 | doub | 1.42Å | 1.42Å | |
| S1 | N2 | sing | 1.66Å | 1.65Å | |
| S1 | C7 | sing | 1.76Å | 1.78Å | |
| N2 | C13 | sing | 1.47Å | 1.47Å | |
| N2 | C6 | sing | 1.47Å | 1.48Å | |
| C7 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C14 | C4 | sing | 1.53Å | 1.52Å | |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| O1 | C1 | doub | 1.21Å | 1.24Å | |
| C5 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | I1 | sing | 2.10Å | 2.15Å | |
| C3 | N1 | sing | 1.46Å | 1.46Å | |
| C1 | N1 | sing | 1.35Å | 1.33Å | |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| N1 | H14 | sing | 0.97Å | 1.00Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| C3 | H16 | sing | 1.09Å | 1.10Å | |
| C2 | H17 | sing | 1.09Å | 1.10Å | |
| C2 | H18 | sing | 1.09Å | 1.10Å | |
| C2 | CL1 | sing | 1.80Å | 1.83Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | S1 | O3 | 119.5° | 123.1° |
| O2 | S1 | N2 | 105.5° | 106.4° |
| O2 | S1 | C7 | 109.6° | 106.4° |
| O3 | S1 | N2 | 107.3° | 106.4° |
| O3 | S1 | C7 | 109.8° | 106.4° |
| N2 | S1 | C7 | 103.9° | 107.2° |
| S1 | N2 | C13 | 115.1° | 120.6° |
| S1 | N2 | C6 | 116.2° | 120.7° |
| S1 | C7 | C12 | 121.3° | 120.0° |
| S1 | C7 | C8 | 119.3° | 120.0° |
| C13 | N2 | C6 | 112.0° | 118.7° |
| N2 | C13 | C14 | 110.8° | 108.8° |
| N2 | C13 | H12 | 109.2° | 109.6° |
| N2 | C13 | H13 | 109.1° | 109.7° |
| N2 | C6 | C5 | 110.4° | 108.8° |
| N2 | C6 | H6 | 109.2° | 109.6° |
| N2 | C6 | H7 | 109.2° | 109.7° |
| C12 | C7 | C8 | 119.2° | 120.0° |
| C7 | C12 | C11 | 120.4° | 120.1° |
| C7 | C12 | H11 | 119.8° | 119.9° |
| C7 | C8 | C9 | 120.6° | 120.0° |
| C7 | C8 | H9 | 119.7° | 120.0° |
| C12 | C11 | C10 | 120.2° | 119.9° |
| C12 | C11 | H8 | 119.9° | 120.0° |
| C11 | C12 | H11 | 119.8° | 120.0° |
| C13 | C14 | C4 | 111.5° | 109.3° |
| C13 | C14 | H2 | 109.0° | 109.5° |
| C13 | C14 | H3 | 108.9° | 109.5° |
| C14 | C13 | H12 | 109.1° | 109.6° |
| C14 | C13 | H13 | 109.1° | 109.6° |
| C14 | C4 | C5 | 108.3° | 109.5° |
| C14 | C4 | C3 | 111.1° | 109.5° |
| C14 | C4 | H1 | 108.6° | 109.4° |
| C4 | C14 | H2 | 108.9° | 109.5° |
| C4 | C14 | H3 | 109.0° | 109.5° |
| C6 | C5 | C4 | 111.9° | 109.3° |
| C6 | C5 | H4 | 108.9° | 109.5° |
| C6 | C5 | H5 | 108.9° | 109.6° |
| C5 | C6 | H6 | 109.2° | 109.6° |
| C5 | C6 | H7 | 109.2° | 109.5° |
| C8 | C9 | C10 | 120.7° | 120.0° |
| C9 | C8 | H9 | 119.7° | 119.9° |
| C8 | C9 | H10 | 119.7° | 120.0° |
| C11 | C10 | C9 | 118.8° | 120.0° |
| C11 | C10 | I1 | 122.0° | 120.0° |
| C10 | C11 | H8 | 119.9° | 120.0° |
| O1 | C1 | N1 | 122.3° | 120.0° |
| O1 | C1 | C2 | 120.1° | 120.0° |
| C5 | C4 | C3 | 111.5° | 109.5° |
| C5 | C4 | H1 | 108.7° | 109.5° |
| C4 | C5 | H4 | 108.9° | 109.4° |
| C4 | C5 | H5 | 108.9° | 109.5° |
| C4 | C3 | N1 | 112.3° | 109.5° |
| C3 | C4 | H1 | 108.6° | 109.5° |
| C4 | C3 | H15 | 108.8° | 109.5° |
| C4 | C3 | H16 | 108.7° | 109.4° |
| C9 | C10 | I1 | 119.2° | 120.0° |
| C10 | C9 | H10 | 119.6° | 120.0° |
| C3 | N1 | C1 | 123.5° | 120.0° |
| C3 | N1 | H14 | 118.3° | 120.0° |
| N1 | C3 | H15 | 108.7° | 109.5° |
| N1 | C3 | H16 | 108.8° | 109.5° |
| N1 | C1 | C2 | 117.6° | 120.0° |
| C1 | N1 | H14 | 118.3° | 120.0° |
| C1 | C2 | H17 | 109.0° | 109.5° |
| C1 | C2 | H18 | 109.0° | 109.5° |
| C1 | C2 | CL1 | 111.3° | 109.4° |
| H2 | C14 | H3 | 109.5° | 109.5° |
| H4 | C5 | H5 | 109.5° | 109.5° |
| H6 | C6 | H7 | 109.5° | 109.6° |
| H12 | C13 | H13 | 109.5° | 109.6° |
| H15 | C3 | H16 | 109.5° | 109.5° |
| H17 | C2 | H18 | 109.5° | 109.5° |
| H17 | C2 | CL1 | 109.0° | 109.5° |
| H18 | C2 | CL1 | 109.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | S1 | O3 | N2 | 119.9° | 123.0° |
| O2 | S1 | O3 | C7 | 127.8° | 122.9° |
| O2 | S1 | N2 | C7 | 115.3° | 113.6° |
| O2 | S1 | N2 | C13 | 52.0° | 23.5° |
| O2 | S1 | N2 | C6 | 174.3° | 156.5° |
| O2 | S1 | C7 | C12 | 20.9° | 156.4° |
| O2 | S1 | C7 | C8 | 164.8° | 23.6° |
| O3 | S1 | N2 | C7 | 116.3° | 113.5° |
| O3 | S1 | N2 | C13 | 179.5° | 156.5° |
| O3 | S1 | N2 | C6 | 45.8° | 23.6° |
| O3 | S1 | C7 | C12 | 154.0° | 23.5° |
| O3 | S1 | C7 | C8 | 31.7° | 156.5° |
| S1 | N2 | C13 | C6 | 135.6° | 180.0° |
| N2 | S1 | C7 | C12 | 91.5° | 90.0° |
| N2 | S1 | C7 | C8 | 82.9° | 90.0° |
| S1 | N2 | C13 | C14 | 167.3° | 126.4° |
| S1 | N2 | C6 | C5 | 168.1° | 126.4° |
| S1 | N2 | C6 | H6 | 48.0° | 113.7° |
| S1 | N2 | C6 | H7 | 71.7° | 6.6° |
| S1 | N2 | C13 | H12 | 72.5° | 6.6° |
| S1 | N2 | C13 | H13 | 47.1° | 113.7° |
| C7 | S1 | N2 | C13 | 63.2° | 90.0° |
| C7 | S1 | N2 | C6 | 70.5° | 89.9° |
| S1 | C7 | C12 | C8 | 174.4° | 180.0° |
| S1 | C7 | C12 | C11 | 176.4° | 180.0° |
| S1 | C7 | C8 | C9 | 177.2° | 179.7° |
| S1 | C7 | C8 | H9 | 2.9° | 0.0° |
| S1 | C7 | C12 | H11 | 3.6° | 0.0° |
| N2 | C13 | C14 | H12 | 120.2° | 119.8° |
| N2 | C13 | C14 | H13 | 120.2° | 119.9° |
| N2 | C13 | C14 | C4 | 57.0° | 54.6° |
| C13 | N2 | C6 | C5 | 56.8° | 53.6° |
| N2 | C13 | C14 | H2 | 177.3° | 65.3° |
| N2 | C13 | C14 | H3 | 63.3° | 174.6° |
| C13 | N2 | C6 | H6 | 176.9° | 66.2° |
| C13 | N2 | C6 | H7 | 63.3° | 173.4° |
| N2 | C13 | H12 | H13 | 119.4° | 120.4° |
| C6 | N2 | C13 | C14 | 57.0° | 53.6° |
| N2 | C6 | C5 | H6 | 120.1° | 119.9° |
| N2 | C6 | C5 | H7 | 120.1° | 119.9° |
| N2 | C6 | C5 | C4 | 56.8° | 54.7° |
| N2 | C6 | C5 | H4 | 63.5° | 174.6° |
| N2 | C6 | C5 | H5 | 177.2° | 65.3° |
| N2 | C6 | H6 | H7 | 119.6° | 120.4° |
| C6 | N2 | C13 | H12 | 63.2° | 173.4° |
| C6 | N2 | C13 | H13 | 177.2° | 66.2° |
| C7 | C12 | C11 | H11 | 180.0° | 180.0° |
| C12 | C7 | C8 | C9 | 2.7° | 0.3° |
| C7 | C12 | C11 | C10 | 0.2° | 0.0° |
| C7 | C12 | C11 | H8 | 179.8° | 179.7° |
| C12 | C7 | C8 | H9 | 177.4° | 180.0° |
| C8 | C7 | C12 | C11 | 2.0° | 0.0° |
| C7 | C8 | C9 | H9 | 180.0° | 179.7° |
| C7 | C8 | C9 | C10 | 1.5° | 0.5° |
| C7 | C8 | C9 | H10 | 178.5° | 179.9° |
| C8 | C7 | C12 | H11 | 178.0° | 180.0° |
| C12 | C11 | C10 | H8 | 180.0° | 179.7° |
| C12 | C11 | C10 | C9 | 0.9° | 0.2° |
| C12 | C11 | C10 | I1 | 178.6° | 179.8° |
| C13 | C14 | C4 | H2 | 120.3° | 120.0° |
| C13 | C14 | C4 | H3 | 120.3° | 120.0° |
| C13 | C14 | C4 | C5 | 55.7° | 61.4° |
| C13 | C14 | C4 | C3 | 178.5° | 178.6° |
| C13 | C14 | C4 | H1 | 62.1° | 58.6° |
| C13 | C14 | H2 | H3 | 119.0° | 120.1° |
| C14 | C13 | H12 | H13 | 119.4° | 120.3° |
| C14 | C4 | C5 | C6 | 55.9° | 61.4° |
| C14 | C4 | C5 | C3 | 122.5° | 120.0° |
| C14 | C4 | C5 | H1 | 117.8° | 120.0° |
| C14 | C4 | C3 | H1 | 119.4° | 119.9° |
| C14 | C4 | C3 | N1 | 62.8° | 175.0° |
| C4 | C14 | H2 | H3 | 119.1° | 120.0° |
| C14 | C4 | C5 | H4 | 64.5° | 178.7° |
| C14 | C4 | C5 | H5 | 176.3° | 58.6° |
| C4 | C14 | C13 | H12 | 63.2° | 174.4° |
| C4 | C14 | C13 | H13 | 177.2° | 65.3° |
| C14 | C4 | C3 | H15 | 57.5° | 55.0° |
| C14 | C4 | C3 | H16 | 176.7° | 65.0° |
| C6 | C5 | C4 | H4 | 120.4° | 119.9° |
| C6 | C5 | C4 | H5 | 120.3° | 120.0° |
| C6 | C5 | C4 | C3 | 178.4° | 178.6° |
| C6 | C5 | C4 | H1 | 61.9° | 58.6° |
| C6 | C5 | H4 | H5 | 118.9° | 120.2° |
| C5 | C6 | H6 | H7 | 119.6° | 120.2° |
| C8 | C9 | C10 | C11 | 0.3° | 0.5° |
| C8 | C9 | C10 | H10 | 180.0° | 179.5° |
| C8 | C9 | C10 | I1 | 178.0° | 179.5° |
| C11 | C10 | C9 | I1 | 177.7° | 180.0° |
| C11 | C10 | C9 | H10 | 179.7° | 180.0° |
| C10 | C11 | C12 | H11 | 179.8° | 180.0° |
| O1 | C1 | N1 | C3 | 5.1° | 0.0° |
| O1 | C1 | N1 | C2 | 179.0° | 180.0° |
| O1 | C1 | N1 | H14 | 174.9° | 180.0° |
| O1 | C1 | C2 | H17 | 164.4° | 119.9° |
| O1 | C1 | C2 | H18 | 45.0° | 120.0° |
| O1 | C1 | C2 | CL1 | 75.3° | 0.0° |
| C5 | C4 | C3 | H1 | 119.7° | 120.0° |
| C5 | C4 | C3 | N1 | 176.3° | 65.0° |
| C5 | C4 | C14 | H2 | 176.0° | 58.6° |
| C5 | C4 | C14 | H3 | 64.6° | 178.6° |
| C4 | C5 | H4 | H5 | 118.9° | 120.0° |
| C4 | C5 | C6 | H6 | 177.0° | 65.2° |
| C4 | C5 | C6 | H7 | 63.3° | 174.6° |
| C5 | C4 | C3 | H15 | 63.3° | 175.0° |
| C5 | C4 | C3 | H16 | 55.8° | 55.0° |
| C4 | C3 | N1 | H15 | 120.4° | 120.0° |
| C4 | C3 | N1 | H16 | 120.4° | 119.9° |
| C4 | C3 | N1 | C1 | 112.9° | 180.0° |
| C3 | C4 | C14 | H2 | 61.2° | 61.4° |
| C3 | C4 | C14 | H3 | 58.2° | 58.6° |
| C3 | C4 | C5 | H4 | 58.0° | 58.7° |
| C3 | C4 | C5 | H5 | 61.3° | 61.4° |
| C4 | C3 | N1 | H14 | 67.1° | 0.0° |
| C4 | C3 | H15 | H16 | 118.7° | 119.9° |
| C9 | C10 | C11 | H8 | 179.1° | 180.0° |
| C10 | C9 | C8 | H9 | 178.5° | 179.7° |
| I1 | C10 | C11 | H8 | 1.4° | 0.0° |
| I1 | C10 | C9 | H10 | 2.0° | 0.0° |
| C3 | N1 | C1 | H14 | 180.0° | 180.0° |
| C3 | N1 | C1 | C2 | 174.0° | 180.0° |
| N1 | C3 | C4 | H1 | 56.5° | 55.0° |
| N1 | C3 | H15 | H16 | 118.7° | 120.1° |
| C1 | N1 | C3 | H15 | 7.5° | 60.0° |
| C1 | N1 | C3 | H16 | 126.7° | 60.0° |
| N1 | C1 | C2 | H17 | 16.5° | 60.1° |
| N1 | C1 | C2 | H18 | 136.0° | 60.0° |
| N1 | C1 | C2 | CL1 | 103.8° | 180.0° |
| C2 | C1 | N1 | H14 | 6.0° | 0.0° |
| C1 | C2 | H17 | H18 | 119.1° | 120.0° |
| C1 | C2 | H17 | CL1 | 121.7° | 120.0° |
| C1 | C2 | H18 | CL1 | 121.7° | 120.0° |
| H1 | C4 | C14 | H2 | 58.2° | 178.6° |
| H1 | C4 | C14 | H3 | 177.6° | 61.4° |
| H1 | C4 | C5 | H4 | 177.7° | 61.3° |
| H1 | C4 | C5 | H5 | 58.5° | 178.6° |
| H1 | C4 | C3 | H15 | 176.9° | 65.0° |
| H1 | C4 | C3 | H16 | 63.9° | 175.0° |
| H2 | C14 | C13 | H12 | 57.1° | 54.4° |
| H2 | C14 | C13 | H13 | 62.5° | 174.8° |
| H3 | C14 | C13 | H12 | 176.5° | 65.6° |
| H3 | C14 | C13 | H13 | 56.9° | 54.7° |
| H4 | C5 | C6 | H6 | 56.6° | 54.7° |
| H4 | C5 | C6 | H7 | 176.3° | 65.5° |
| H5 | C5 | C6 | H6 | 62.7° | 174.9° |
| H5 | C5 | C6 | H7 | 57.0° | 54.6° |
| H8 | C11 | C12 | H11 | 0.2° | 0.2° |
| H9 | C8 | C9 | H10 | 1.5° | 0.2° |
| H14 | N1 | C3 | H15 | 172.5° | 120.0° |
| H14 | N1 | C3 | H16 | 53.3° | 120.0° |
| H17 | C2 | H18 | CL1 | 119.2° | 120.0° |
