WPW
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 | 1.52Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C6 | N2 | sing | 1.47Å | 1.48Å | |
| C4 | C14 | sing | 1.53Å | 1.51Å | |
| O2 | S1 | doub | 1.42Å | 1.43Å | |
| F1 | C11 | sing | 1.35Å | 1.35Å | |
| N2 | S1 | sing | 1.66Å | 1.63Å | |
| N2 | C13 | sing | 1.47Å | 1.47Å | |
| C12 | C11 | doub | 1.38Å | 1.36Å | Aromatic |
| C12 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.53Å | 1.51Å | |
| S1 | C7 | sing | 1.76Å | 1.75Å | |
| S1 | O3 | doub | 1.42Å | 1.43Å | |
| C11 | C10 | sing | 1.39Å | 1.37Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | CL2 | sing | 1.74Å | 1.73Å | |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| 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 | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| N1 | H13 | sing | 0.97Å | 1.00Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.09Å | 1.10Å | |
| C2 | H17 | 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 | 119.4° | 120.0° |
| C2 | C1 | N1 | 119.1° | 120.0° |
| C1 | C2 | H16 | 107.2° | 109.5° |
| C1 | C2 | H17 | 107.2° | 109.5° |
| C1 | C2 | CL1 | 118.5° | 109.5° |
| O1 | C1 | N1 | 121.5° | 120.0° |
| C1 | N1 | C3 | 122.1° | 120.0° |
| C1 | N1 | H13 | 119.0° | 120.0° |
| N1 | C3 | C4 | 113.1° | 109.5° |
| C3 | N1 | H13 | 118.9° | 120.0° |
| N1 | C3 | H14 | 108.6° | 109.5° |
| N1 | C3 | H15 | 108.5° | 109.5° |
| C6 | C5 | C4 | 112.8° | 109.3° |
| C5 | C6 | N2 | 110.1° | 108.8° |
| C6 | C5 | H4 | 108.6° | 109.5° |
| C6 | C5 | H5 | 108.6° | 109.5° |
| C5 | C6 | H6 | 109.3° | 109.6° |
| C5 | C6 | H7 | 109.3° | 109.6° |
| C5 | C4 | C3 | 111.9° | 109.4° |
| C5 | C4 | C14 | 109.2° | 109.5° |
| C5 | C4 | H1 | 108.5° | 109.5° |
| C4 | C5 | H4 | 108.7° | 109.5° |
| C4 | C5 | H5 | 108.6° | 109.5° |
| C3 | C4 | C14 | 109.9° | 109.5° |
| C3 | C4 | H1 | 108.5° | 109.5° |
| C4 | C3 | H14 | 108.5° | 109.5° |
| C4 | C3 | H15 | 108.5° | 109.4° |
| C6 | N2 | S1 | 116.1° | 120.6° |
| C6 | N2 | C13 | 112.9° | 118.7° |
| N2 | C6 | H6 | 109.3° | 109.5° |
| N2 | C6 | H7 | 109.3° | 109.5° |
| C4 | C14 | C13 | 112.0° | 109.3° |
| C14 | C4 | H1 | 108.7° | 109.5° |
| C4 | C14 | H2 | 108.8° | 109.4° |
| C4 | C14 | H3 | 108.9° | 109.5° |
| O2 | S1 | N2 | 106.7° | 106.4° |
| O2 | S1 | C7 | 109.0° | 106.4° |
| O2 | S1 | O3 | 119.8° | 123.2° |
| F1 | C11 | C12 | 118.8° | 120.1° |
| F1 | C11 | C10 | 119.1° | 120.0° |
| S1 | N2 | C13 | 115.0° | 120.6° |
| N2 | S1 | C7 | 105.7° | 107.2° |
| N2 | S1 | O3 | 106.7° | 106.4° |
| N2 | C13 | C14 | 109.5° | 108.8° |
| N2 | C13 | H11 | 109.5° | 109.6° |
| N2 | C13 | H12 | 109.5° | 109.7° |
| C11 | C12 | C7 | 118.1° | 120.0° |
| C12 | C11 | C10 | 122.0° | 119.9° |
| C11 | C12 | H10 | 121.0° | 120.0° |
| C12 | C7 | S1 | 119.0° | 120.0° |
| C12 | C7 | C8 | 121.1° | 120.0° |
| C7 | C12 | H10 | 121.0° | 120.0° |
| C13 | C14 | H2 | 108.9° | 109.5° |
| C13 | C14 | H3 | 108.8° | 109.5° |
| C14 | C13 | H11 | 109.5° | 109.6° |
| C14 | C13 | H12 | 109.4° | 109.6° |
| C7 | S1 | O3 | 108.1° | 106.4° |
| S1 | C7 | C8 | 119.8° | 120.0° |
| C11 | C10 | CL2 | 118.8° | 120.0° |
| C11 | C10 | C9 | 119.8° | 120.0° |
| C7 | C8 | C9 | 119.7° | 120.1° |
| C7 | C8 | H8 | 120.1° | 119.9° |
| CL2 | C10 | C9 | 121.4° | 120.0° |
| C10 | C9 | C8 | 119.2° | 120.0° |
| C10 | C9 | H9 | 120.4° | 120.0° |
| C9 | C8 | H8 | 120.1° | 120.0° |
| C8 | C9 | H9 | 120.4° | 120.0° |
| H2 | C14 | H3 | 109.5° | 109.6° |
| H4 | C5 | H5 | 109.5° | 109.5° |
| H6 | C6 | H7 | 109.5° | 109.7° |
| H11 | C13 | H12 | 109.5° | 109.6° |
| H14 | C3 | H15 | 109.5° | 109.5° |
| H16 | C2 | H17 | 109.5° | 109.5° |
| H16 | C2 | CL1 | 107.2° | 109.5° |
| H17 | C2 | CL1 | 107.2° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O1 | N1 | 178.9° | 180.0° |
| C2 | C1 | N1 | C3 | 177.4° | 180.0° |
| C2 | C1 | N1 | H13 | 2.6° | 0.0° |
| C1 | C2 | H16 | H17 | 115.9° | 120.0° |
| C1 | C2 | H16 | CL1 | 128.1° | 120.0° |
| C1 | C2 | H17 | CL1 | 128.1° | 120.0° |
| O1 | C1 | N1 | C3 | 1.5° | 0.0° |
| O1 | C1 | N1 | H13 | 178.5° | 180.0° |
| O1 | C1 | C2 | H16 | 175.1° | 120.0° |
| O1 | C1 | C2 | H17 | 57.7° | 120.0° |
| O1 | C1 | C2 | CL1 | 63.6° | 0.0° |
| C1 | N1 | C3 | H13 | 180.0° | 180.0° |
| C1 | N1 | C3 | C4 | 112.6° | 180.0° |
| C1 | N1 | C3 | H14 | 126.9° | 60.0° |
| C1 | N1 | C3 | H15 | 8.0° | 60.0° |
| N1 | C1 | C2 | H16 | 6.0° | 60.0° |
| N1 | C1 | C2 | H17 | 123.4° | 60.0° |
| N1 | C1 | C2 | CL1 | 115.3° | 180.0° |
| N1 | C3 | C4 | C5 | 59.5° | 65.0° |
| N1 | C3 | C4 | H14 | 120.6° | 120.0° |
| N1 | C3 | C4 | H15 | 120.5° | 120.0° |
| N1 | C3 | C4 | C14 | 179.0° | 175.0° |
| N1 | C3 | C4 | H1 | 60.3° | 55.0° |
| N1 | C3 | H14 | H15 | 118.3° | 120.0° |
| C6 | C5 | C4 | H4 | 120.5° | 120.0° |
| C6 | C5 | C4 | H5 | 120.5° | 119.9° |
| C6 | C5 | C4 | C3 | 174.9° | 178.6° |
| C5 | C6 | N2 | H6 | 120.1° | 119.8° |
| C5 | C6 | N2 | H7 | 120.1° | 119.8° |
| C6 | C5 | C4 | C14 | 52.9° | 61.4° |
| C5 | C6 | N2 | S1 | 167.4° | 126.3° |
| C5 | C6 | N2 | C13 | 56.7° | 53.6° |
| C6 | C5 | C4 | H1 | 65.4° | 58.7° |
| C6 | C5 | H4 | H5 | 118.5° | 120.0° |
| C5 | C6 | H6 | H7 | 119.7° | 120.4° |
| C5 | C4 | C3 | C14 | 121.5° | 120.0° |
| C5 | C4 | C3 | H1 | 119.8° | 119.9° |
| C4 | C5 | C6 | N2 | 53.6° | 54.6° |
| C5 | C4 | C14 | H1 | 118.2° | 120.1° |
| C5 | C4 | C14 | C13 | 55.0° | 61.4° |
| C5 | C4 | C14 | H2 | 175.4° | 178.7° |
| C5 | C4 | C14 | H3 | 65.4° | 58.6° |
| C4 | C5 | H4 | H5 | 118.5° | 120.1° |
| C4 | C5 | C6 | H6 | 173.7° | 174.4° |
| C4 | C5 | C6 | H7 | 66.5° | 65.1° |
| C5 | C4 | C3 | H14 | 180.0° | 55.1° |
| C5 | C4 | C3 | H15 | 61.1° | 175.1° |
| C3 | C4 | C14 | H1 | 118.6° | 120.0° |
| C3 | C4 | C14 | C13 | 178.2° | 178.7° |
| C3 | C4 | C14 | H2 | 61.4° | 58.7° |
| C3 | C4 | C14 | H3 | 57.8° | 61.4° |
| C3 | C4 | C5 | H4 | 64.6° | 61.4° |
| C3 | C4 | C5 | H5 | 54.4° | 58.7° |
| C4 | C3 | N1 | H13 | 67.4° | 0.0° |
| C4 | C3 | H14 | H15 | 118.3° | 120.0° |
| C6 | N2 | S1 | O2 | 55.0° | 23.5° |
| C6 | N2 | S1 | C13 | 134.9° | 179.9° |
| C6 | N2 | C13 | C14 | 58.8° | 53.6° |
| C6 | N2 | S1 | C7 | 60.9° | 90.0° |
| C6 | N2 | S1 | O3 | 175.9° | 156.4° |
| N2 | C6 | C5 | H4 | 174.1° | 65.3° |
| N2 | C6 | C5 | H5 | 66.9° | 174.6° |
| N2 | C6 | H6 | H7 | 119.7° | 120.3° |
| C6 | N2 | C13 | H11 | 178.8° | 66.2° |
| C6 | N2 | C13 | H12 | 61.1° | 173.5° |
| C4 | C14 | C13 | N2 | 58.0° | 54.7° |
| C4 | C14 | C13 | H2 | 120.4° | 119.9° |
| C4 | C14 | C13 | H3 | 120.4° | 119.9° |
| C4 | C14 | H2 | H3 | 118.9° | 120.0° |
| C14 | C4 | C5 | H4 | 173.4° | 58.5° |
| C14 | C4 | C5 | H5 | 67.6° | 178.7° |
| C4 | C14 | C13 | H11 | 178.0° | 65.2° |
| C4 | C14 | C13 | H12 | 62.0° | 174.6° |
| C14 | C4 | C3 | H14 | 58.4° | 64.9° |
| C14 | C4 | C3 | H15 | 60.5° | 55.1° |
| O2 | S1 | N2 | C7 | 115.9° | 113.6° |
| O2 | S1 | N2 | O3 | 129.2° | 132.9° |
| O2 | S1 | N2 | C13 | 170.1° | 156.4° |
| O2 | S1 | C7 | C12 | 20.3° | 23.5° |
| O2 | S1 | C7 | O3 | 131.6° | 132.9° |
| O2 | S1 | C7 | C8 | 161.5° | 156.4° |
| F1 | C11 | C12 | C10 | 178.8° | 179.8° |
| F1 | C11 | C12 | C7 | 179.6° | 179.7° |
| F1 | C11 | C10 | CL2 | 0.6° | 0.3° |
| F1 | C11 | C10 | C9 | 179.8° | 179.7° |
| F1 | C11 | C12 | H10 | 0.4° | 0.2° |
| N2 | S1 | C7 | C12 | 94.0° | 90.0° |
| S1 | N2 | C13 | C14 | 164.8° | 126.3° |
| N2 | S1 | C7 | O3 | 114.0° | 113.5° |
| N2 | S1 | C7 | C8 | 84.1° | 90.0° |
| S1 | N2 | C6 | H6 | 47.4° | 6.5° |
| S1 | N2 | C6 | H7 | 72.5° | 113.9° |
| S1 | N2 | C13 | H11 | 44.8° | 113.9° |
| S1 | N2 | C13 | H12 | 75.3° | 6.4° |
| N2 | C13 | C14 | H11 | 120.0° | 119.8° |
| N2 | C13 | C14 | H12 | 120.0° | 119.9° |
| C13 | N2 | S1 | C7 | 74.0° | 90.1° |
| C13 | N2 | S1 | O3 | 40.9° | 23.5° |
| N2 | C13 | C14 | H2 | 178.4° | 174.5° |
| N2 | C13 | C14 | H3 | 62.4° | 65.3° |
| C13 | N2 | C6 | H6 | 176.8° | 173.4° |
| C13 | N2 | C6 | H7 | 63.4° | 66.2° |
| N2 | C13 | H11 | H12 | 120.0° | 120.4° |
| C11 | C12 | C7 | H10 | 180.0° | 179.9° |
| C11 | C12 | C7 | S1 | 178.9° | 180.0° |
| C11 | C12 | C7 | C8 | 0.8° | 0.0° |
| C12 | C11 | C10 | CL2 | 179.4° | 180.0° |
| C12 | C11 | C10 | C9 | 1.0° | 0.0° |
| C12 | C7 | S1 | C8 | 178.1° | 179.9° |
| C12 | C7 | S1 | O3 | 152.0° | 156.5° |
| C7 | C12 | C11 | C10 | 0.7° | 0.0° |
| C12 | C7 | C8 | C9 | 2.0° | 0.0° |
| C12 | C7 | C8 | H8 | 178.0° | 180.0° |
| C13 | C14 | C4 | H1 | 63.2° | 58.7° |
| C13 | C14 | H2 | H3 | 118.9° | 120.2° |
| C14 | C13 | H11 | H12 | 120.0° | 120.3° |
| S1 | C7 | C8 | C9 | 179.9° | 180.0° |
| S1 | C7 | C8 | H8 | 0.1° | 0.1° |
| S1 | C7 | C12 | H10 | 1.1° | 0.1° |
| O3 | S1 | C7 | C8 | 29.9° | 23.5° |
| C11 | C10 | CL2 | C9 | 179.6° | 180.0° |
| C11 | C10 | C9 | C8 | 0.2° | 0.0° |
| C11 | C10 | C9 | H9 | 179.8° | 180.0° |
| C10 | C11 | C12 | H10 | 179.3° | 180.0° |
| C7 | C8 | C9 | C10 | 1.7° | 0.0° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | H9 | 178.3° | 180.0° |
| C8 | C7 | C12 | H10 | 179.2° | 180.0° |
| CL2 | C10 | C9 | C8 | 179.3° | 180.0° |
| CL2 | C10 | C9 | H9 | 0.7° | 0.0° |
| C10 | C9 | C8 | H9 | 180.0° | 180.0° |
| C10 | C9 | C8 | H8 | 178.3° | 179.9° |
| H1 | C4 | C14 | H2 | 57.2° | 61.3° |
| H1 | C4 | C14 | H3 | 176.4° | 178.6° |
| H1 | C4 | C5 | H4 | 55.1° | 178.6° |
| H1 | C4 | C5 | H5 | 174.2° | 61.2° |
| H1 | C4 | C3 | H14 | 60.3° | 175.0° |
| H1 | C4 | C3 | H15 | 179.2° | 65.0° |
| H2 | C14 | C13 | H11 | 61.6° | 54.7° |
| H2 | C14 | C13 | H12 | 58.4° | 65.5° |
| H3 | C14 | C13 | H11 | 57.6° | 174.9° |
| H3 | C14 | C13 | H12 | 177.6° | 54.6° |
| H4 | C5 | C6 | H6 | 65.8° | 54.4° |
| H4 | C5 | C6 | H7 | 54.1° | 174.9° |
| H5 | C5 | C6 | H6 | 53.2° | 65.7° |
| H5 | C5 | C6 | H7 | 173.1° | 54.8° |
| H8 | C8 | C9 | H9 | 1.7° | 0.1° |
| H13 | N1 | C3 | H14 | 53.1° | 120.0° |
| H13 | N1 | C3 | H15 | 172.0° | 120.0° |
| H16 | C2 | H17 | CL1 | 115.9° | 120.0° |
