WYC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL7 | C6 | sing | 1.74Å | 1.72Å | |
| C6 | C8 | doub | 1.39Å | 1.37Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.37Å | Aromatic |
| C4 | C10 | sing | 1.40Å | 1.38Å | Aromatic |
| C4 | C2 | sing | 1.47Å | 1.47Å | |
| O1 | C2 | doub | 1.21Å | 1.26Å | |
| C10 | N11 | sing | 1.39Å | 1.41Å | |
| C2 | O3 | sing | 1.35Å | 1.26Å | |
| N11 | C12 | sing | 1.35Å | 1.38Å | |
| F28 | C27 | sing | 1.40Å | 1.36Å | |
| O13 | C12 | doub | 1.21Å | 1.22Å | |
| C12 | C14 | sing | 1.51Å | 1.50Å | |
| F30 | C27 | sing | 1.40Å | 1.36Å | |
| C27 | F29 | sing | 1.40Å | 1.36Å | |
| C27 | C19 | sing | 1.51Å | 1.49Å | |
| C18 | C19 | doub | 1.38Å | 1.37Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.37Å | Aromatic |
| C14 | S15 | sing | 1.81Å | 1.80Å | |
| C16 | C17 | sing | 1.51Å | 1.49Å | |
| C16 | S15 | sing | 1.81Å | 1.80Å | |
| C19 | C20 | sing | 1.38Å | 1.37Å | Aromatic |
| C17 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.37Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C23 | sing | 1.51Å | 1.49Å | |
| C23 | F26 | sing | 1.40Å | 1.36Å | |
| C23 | F25 | sing | 1.40Å | 1.36Å | |
| C23 | F24 | sing | 1.40Å | 1.36Å | |
| C14 | H1 | sing | 1.09Å | 1.10Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C16 | H3 | sing | 1.09Å | 1.10Å | |
| C16 | H4 | sing | 1.09Å | 1.10Å | |
| C18 | H5 | sing | 1.08Å | 1.08Å | |
| C20 | H6 | sing | 1.08Å | 1.08Å | |
| C22 | H7 | sing | 1.08Å | 1.08Å | |
| C5 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| N11 | H11 | sing | 0.97Å | 1.00Å | |
| O3 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL7 | C6 | C8 | 119.1° | 119.9° |
| CL7 | C6 | C5 | 120.0° | 119.8° |
| C8 | C6 | C5 | 120.9° | 120.3° |
| C6 | C8 | C9 | 119.9° | 120.4° |
| C6 | C8 | H9 | 120.1° | 119.7° |
| C6 | C5 | C4 | 119.1° | 119.9° |
| C6 | C5 | H8 | 120.5° | 120.1° |
| C8 | C9 | C10 | 119.7° | 120.1° |
| C9 | C8 | H9 | 120.0° | 119.9° |
| C8 | C9 | H10 | 120.2° | 119.9° |
| C5 | C4 | C10 | 120.2° | 119.6° |
| C5 | C4 | C2 | 120.2° | 120.2° |
| C4 | C5 | H8 | 120.5° | 120.1° |
| C9 | C10 | C4 | 120.3° | 119.7° |
| C9 | C10 | N11 | 119.3° | 120.1° |
| C10 | C9 | H10 | 120.2° | 120.0° |
| C10 | C4 | C2 | 119.5° | 120.2° |
| C4 | C10 | N11 | 120.5° | 120.2° |
| C4 | C2 | O1 | 117.8° | 120.0° |
| C4 | C2 | O3 | 115.2° | 120.0° |
| O1 | C2 | O3 | 127.1° | 120.0° |
| C10 | N11 | C12 | 120.7° | 120.0° |
| C10 | N11 | H11 | 119.6° | 120.0° |
| C2 | O3 | H12 | 109.5° | 117.0° |
| N11 | C12 | O13 | 126.1° | 120.0° |
| N11 | C12 | C14 | 113.6° | 120.0° |
| C12 | N11 | H11 | 119.6° | 120.0° |
| F28 | C27 | F30 | 106.2° | 109.5° |
| F28 | C27 | F29 | 105.8° | 109.5° |
| F28 | C27 | C19 | 111.8° | 109.5° |
| O13 | C12 | C14 | 120.3° | 120.0° |
| C12 | C14 | S15 | 110.8° | 109.4° |
| C12 | C14 | H1 | 109.1° | 109.5° |
| C12 | C14 | H2 | 109.1° | 109.5° |
| F30 | C27 | F29 | 105.9° | 109.5° |
| F30 | C27 | C19 | 113.8° | 109.5° |
| F29 | C27 | C19 | 112.7° | 109.4° |
| C27 | C19 | C18 | 120.0° | 120.0° |
| C27 | C19 | C20 | 120.3° | 120.0° |
| C19 | C18 | C17 | 120.5° | 120.0° |
| C18 | C19 | C20 | 119.7° | 120.0° |
| C19 | C18 | H5 | 119.8° | 120.0° |
| C18 | C17 | C16 | 118.9° | 120.0° |
| C18 | C17 | C22 | 119.5° | 120.0° |
| C17 | C18 | H5 | 119.8° | 120.0° |
| C14 | S15 | C16 | 97.6° | 103.0° |
| S15 | C14 | H1 | 109.1° | 109.5° |
| S15 | C14 | H2 | 109.1° | 109.5° |
| C17 | C16 | S15 | 114.9° | 109.5° |
| C16 | C17 | C22 | 121.7° | 120.0° |
| C17 | C16 | H3 | 108.1° | 109.5° |
| C17 | C16 | H4 | 108.1° | 109.5° |
| S15 | C16 | H3 | 108.1° | 109.4° |
| S15 | C16 | H4 | 108.1° | 109.5° |
| C19 | C20 | C21 | 120.5° | 119.9° |
| C19 | C20 | H6 | 119.8° | 120.0° |
| C17 | C22 | C21 | 120.4° | 120.0° |
| C17 | C22 | H7 | 119.8° | 120.1° |
| C20 | C21 | C22 | 119.5° | 120.0° |
| C20 | C21 | C23 | 119.2° | 120.0° |
| C21 | C20 | H6 | 119.7° | 120.0° |
| C22 | C21 | C23 | 121.4° | 120.0° |
| C21 | C22 | H7 | 119.8° | 119.9° |
| C21 | C23 | F26 | 113.2° | 109.5° |
| C21 | C23 | F25 | 112.6° | 109.5° |
| C21 | C23 | F24 | 113.6° | 109.5° |
| F26 | C23 | F25 | 105.1° | 109.4° |
| F26 | C23 | F24 | 106.3° | 109.5° |
| F25 | C23 | F24 | 105.4° | 109.5° |
| H1 | C14 | H2 | 109.5° | 109.5° |
| H3 | C16 | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL7 | C6 | C8 | C5 | 179.9° | 179.7° |
| CL7 | C6 | C8 | C9 | 180.0° | 180.0° |
| CL7 | C6 | C5 | C4 | 180.0° | 179.7° |
| CL7 | C6 | C5 | H8 | 0.0° | 0.3° |
| CL7 | C6 | C8 | H9 | 0.0° | 0.3° |
| C6 | C8 | C9 | H9 | 180.0° | 179.7° |
| C8 | C6 | C5 | C4 | 0.1° | 0.0° |
| C6 | C8 | C9 | C10 | 0.0° | 0.5° |
| C8 | C6 | C5 | H8 | 179.9° | 180.0° |
| C6 | C8 | C9 | H10 | 180.0° | 180.0° |
| C5 | C6 | C8 | C9 | 0.1° | 0.3° |
| C6 | C5 | C4 | H8 | 180.0° | 180.0° |
| C6 | C5 | C4 | C10 | 0.0° | 0.0° |
| C6 | C5 | C4 | C2 | 180.0° | 180.0° |
| C5 | C6 | C8 | H9 | 179.9° | 180.0° |
| C8 | C9 | C10 | H10 | 180.0° | 179.5° |
| C8 | C9 | C10 | C4 | 0.1° | 0.5° |
| C8 | C9 | C10 | N11 | 179.9° | 179.8° |
| C5 | C4 | C10 | C9 | 0.1° | 0.3° |
| C5 | C4 | C10 | C2 | 180.0° | 180.0° |
| C5 | C4 | C2 | O1 | 17.9° | 174.7° |
| C5 | C4 | C10 | N11 | 179.9° | 180.0° |
| C5 | C4 | C2 | O3 | 162.6° | 5.3° |
| C9 | C10 | C4 | N11 | 180.0° | 179.7° |
| C9 | C10 | C4 | C2 | 179.9° | 179.7° |
| C9 | C10 | N11 | C12 | 3.2° | 25.2° |
| C10 | C9 | C8 | H9 | 180.0° | 179.7° |
| C9 | C10 | N11 | H11 | 176.8° | 154.8° |
| C10 | C4 | C2 | O1 | 162.2° | 5.3° |
| C10 | C4 | C2 | O3 | 17.4° | 174.7° |
| C4 | C10 | N11 | C12 | 176.8° | 154.5° |
| C10 | C4 | C5 | H8 | 180.0° | 180.0° |
| C4 | C10 | C9 | H10 | 179.9° | 180.0° |
| C4 | C10 | N11 | H11 | 3.2° | 25.5° |
| C4 | C2 | O1 | O3 | 179.5° | 180.0° |
| C2 | C4 | C10 | N11 | 0.1° | 0.0° |
| C2 | C4 | C5 | H8 | 0.1° | 0.0° |
| C4 | C2 | O3 | H12 | 179.5° | 180.0° |
| O1 | C2 | O3 | H12 | 0.0° | 0.0° |
| C10 | N11 | C12 | H11 | 180.0° | 180.0° |
| C10 | N11 | C12 | O13 | 40.6° | 5.6° |
| C10 | N11 | C12 | C14 | 138.4° | 174.4° |
| N11 | C10 | C9 | H10 | 0.1° | 0.3° |
| N11 | C12 | O13 | C14 | 178.9° | 179.9° |
| N11 | C12 | C14 | S15 | 39.0° | 180.0° |
| N11 | C12 | C14 | H1 | 159.2° | 60.0° |
| N11 | C12 | C14 | H2 | 81.2° | 60.0° |
| F28 | C27 | F30 | F29 | 112.2° | 120.0° |
| F28 | C27 | F30 | C19 | 123.4° | 120.0° |
| F28 | C27 | F29 | C19 | 122.5° | 120.0° |
| F28 | C27 | C19 | C18 | 71.6° | 30.0° |
| F28 | C27 | C19 | C20 | 108.2° | 150.0° |
| O13 | C12 | C14 | S15 | 141.9° | 0.0° |
| O13 | C12 | C14 | H1 | 21.8° | 119.9° |
| O13 | C12 | C14 | H2 | 97.8° | 120.0° |
| O13 | C12 | N11 | H11 | 139.4° | 174.4° |
| C12 | C14 | S15 | H1 | 120.2° | 120.0° |
| C12 | C14 | S15 | H2 | 120.2° | 120.0° |
| C12 | C14 | S15 | C16 | 104.1° | 180.0° |
| C12 | C14 | H1 | H2 | 119.4° | 120.0° |
| C14 | C12 | N11 | H11 | 41.7° | 5.5° |
| F30 | C27 | F29 | C19 | 125.0° | 120.0° |
| F30 | C27 | C19 | C18 | 48.7° | 150.1° |
| F30 | C27 | C19 | C20 | 131.5° | 29.9° |
| F29 | C27 | C19 | C18 | 169.2° | 90.0° |
| F29 | C27 | C19 | C20 | 10.9° | 90.0° |
| C27 | C19 | C18 | C20 | 179.8° | 180.0° |
| C27 | C19 | C18 | C17 | 179.9° | 179.9° |
| C27 | C19 | C20 | C21 | 179.9° | 180.0° |
| C27 | C19 | C18 | H5 | 0.1° | 0.0° |
| C27 | C19 | C20 | H6 | 0.1° | 0.0° |
| C19 | C18 | C17 | H5 | 180.0° | 179.9° |
| C19 | C18 | C17 | C16 | 179.5° | 179.9° |
| C19 | C18 | C17 | C22 | 0.1° | 0.3° |
| C18 | C19 | C20 | C21 | 0.1° | 0.0° |
| C18 | C19 | C20 | H6 | 179.9° | 180.0° |
| C18 | C17 | C16 | C22 | 179.4° | 179.8° |
| C18 | C17 | C16 | S15 | 111.0° | 89.7° |
| C17 | C18 | C19 | C20 | 0.1° | 0.1° |
| C18 | C17 | C22 | C21 | 0.2° | 0.5° |
| C18 | C17 | C16 | H3 | 128.3° | 30.2° |
| C18 | C17 | C16 | H4 | 9.8° | 150.3° |
| C18 | C17 | C22 | H7 | 179.9° | 179.7° |
| C14 | S15 | C16 | C17 | 87.2° | 180.0° |
| S15 | C14 | H1 | H2 | 119.4° | 120.0° |
| C14 | S15 | C16 | H3 | 152.0° | 60.0° |
| C14 | S15 | C16 | H4 | 33.6° | 60.0° |
| C17 | C16 | S15 | H3 | 120.8° | 120.0° |
| C17 | C16 | S15 | H4 | 120.8° | 120.0° |
| C16 | C17 | C22 | C21 | 179.5° | 179.8° |
| C17 | C16 | H3 | H4 | 117.6° | 120.0° |
| C16 | C17 | C18 | H5 | 0.5° | 0.0° |
| C16 | C17 | C22 | H7 | 0.5° | 0.0° |
| S15 | C16 | C17 | C22 | 69.7° | 90.1° |
| C16 | S15 | C14 | H1 | 135.7° | 60.0° |
| C16 | S15 | C14 | H2 | 16.1° | 60.0° |
| S15 | C16 | H3 | H4 | 117.5° | 120.0° |
| C19 | C20 | C21 | H6 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.1° | 0.2° |
| C19 | C20 | C21 | C23 | 179.9° | 180.0° |
| C20 | C19 | C18 | H5 | 179.9° | 180.0° |
| C17 | C22 | C21 | C20 | 0.2° | 0.4° |
| C17 | C22 | C21 | H7 | 180.0° | 179.8° |
| C17 | C22 | C21 | C23 | 179.9° | 179.8° |
| C22 | C17 | C16 | H3 | 51.1° | 150.0° |
| C22 | C17 | C16 | H4 | 169.6° | 30.0° |
| C22 | C17 | C18 | H5 | 179.9° | 179.8° |
| C20 | C21 | C22 | C23 | 179.8° | 179.8° |
| C20 | C21 | C23 | F26 | 132.1° | 0.0° |
| C20 | C21 | C23 | F25 | 13.1° | 120.0° |
| C20 | C21 | C23 | F24 | 106.6° | 120.0° |
| C20 | C21 | C22 | H7 | 179.8° | 179.8° |
| C22 | C21 | C23 | F26 | 47.7° | 179.9° |
| C22 | C21 | C23 | F25 | 166.7° | 60.2° |
| C22 | C21 | C23 | F24 | 73.6° | 59.8° |
| C22 | C21 | C20 | H6 | 179.9° | 179.8° |
| C21 | C23 | F26 | F25 | 123.2° | 119.9° |
| C21 | C23 | F26 | F24 | 125.3° | 120.1° |
| C21 | C23 | F25 | F24 | 124.3° | 120.0° |
| C23 | C21 | C20 | H6 | 0.1° | 0.0° |
| C23 | C21 | C22 | H7 | 0.1° | 0.0° |
| F26 | C23 | F25 | F24 | 112.1° | 120.0° |
| H9 | C8 | C9 | H10 | 0.0° | 0.2° |
