WD3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C | sing | 1.74Å | 1.74Å | |
| C | C24 | doub | 1.38Å | 1.37Å | Aromatic |
| C | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C15 | N2 | sing | 1.40Å | 1.37Å | |
| C3 | C4 | sing | 1.51Å | 1.49Å | |
| N2 | C16 | sing | 1.47Å | 1.45Å | |
| C16 | C17 | sing | 1.51Å | 1.51Å | |
| C4 | N1 | sing | 1.36Å | 1.37Å | |
| C4 | N | doub | 1.30Å | 1.33Å | |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | C14 | sing | 1.35Å | 1.37Å | |
| N | C5 | sing | 1.36Å | 1.39Å | |
| C22 | C21 | doub | 1.38Å | 1.37Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | O2 | doub | 1.22Å | 1.23Å | |
| C14 | C13 | sing | 1.47Å | 1.47Å | |
| C5 | C13 | doub | 1.41Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.40Å | 1.40Å | Aromatic |
| C21 | C20 | sing | 1.39Å | 1.37Å | Aromatic |
| C21 | F | sing | 1.35Å | 1.36Å | |
| C6 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C11 | doub | 1.36Å | 1.38Å | Aromatic |
| C7 | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.47Å | 1.47Å | |
| C8 | C9 | doub | 1.35Å | 1.33Å | |
| O | C10 | doub | 1.22Å | 1.30Å | |
| C9 | C10 | sing | 1.46Å | 1.48Å | |
| C10 | O1 | sing | 1.35Å | 1.23Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å | |
| C20 | H15 | sing | 1.08Å | 1.08Å | |
| C22 | H16 | sing | 1.08Å | 1.08Å | |
| C23 | H17 | sing | 1.08Å | 1.08Å | |
| C24 | H18 | sing | 1.08Å | 1.08Å | |
| O1 | H19 | sing | 0.97Å | 0.95Å | |
| N1 | H20 | sing | 0.97Å | 1.00Å | |
| N2 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C | C24 | 119.3° | 119.9° |
| CL | C | C1 | 119.0° | 119.9° |
| C24 | C | C1 | 121.6° | 120.2° |
| C | C24 | C23 | 119.1° | 120.0° |
| C | C24 | H18 | 120.5° | 120.0° |
| C | C1 | C2 | 120.0° | 120.1° |
| C | C1 | H1 | 120.0° | 120.0° |
| C24 | C23 | C15 | 120.4° | 120.0° |
| C24 | C23 | H17 | 119.8° | 120.0° |
| C23 | C24 | H18 | 120.4° | 119.9° |
| C1 | C2 | C15 | 118.9° | 119.9° |
| C1 | C2 | C3 | 119.7° | 120.1° |
| C2 | C1 | H1 | 120.0° | 119.9° |
| C23 | C15 | C2 | 119.9° | 119.8° |
| C23 | C15 | N2 | 121.1° | 120.1° |
| C15 | C23 | H17 | 119.8° | 120.0° |
| C15 | C2 | C3 | 121.3° | 120.0° |
| C2 | C15 | N2 | 118.8° | 120.1° |
| C2 | C3 | C4 | 112.7° | 109.4° |
| C2 | C3 | H2 | 108.7° | 109.5° |
| C2 | C3 | H3 | 108.7° | 109.5° |
| C15 | N2 | C16 | 121.6° | 120.0° |
| C15 | N2 | H21 | 106.4° | 120.0° |
| C3 | C4 | N1 | 118.9° | 118.3° |
| C3 | C4 | N | 117.5° | 118.3° |
| C4 | C3 | H2 | 108.6° | 109.4° |
| C4 | C3 | H3 | 108.6° | 109.5° |
| N2 | C16 | C17 | 112.6° | 109.4° |
| N2 | C16 | H11 | 108.7° | 109.4° |
| N2 | C16 | H12 | 108.7° | 109.5° |
| C16 | N2 | H21 | 106.3° | 120.0° |
| C16 | C17 | C18 | 120.6° | 120.0° |
| C16 | C17 | C22 | 120.5° | 120.0° |
| C17 | C16 | H11 | 108.7° | 109.4° |
| C17 | C16 | H12 | 108.7° | 109.5° |
| N1 | C4 | N | 123.5° | 123.3° |
| C4 | N1 | C14 | 123.3° | 120.7° |
| C4 | N1 | H20 | 118.4° | 119.7° |
| C4 | N | C5 | 117.3° | 121.7° |
| C18 | C17 | C22 | 118.9° | 120.0° |
| C17 | C18 | C19 | 120.8° | 120.1° |
| C17 | C18 | H13 | 119.6° | 120.0° |
| C17 | C22 | C21 | 118.8° | 120.0° |
| C17 | C22 | H16 | 120.6° | 120.0° |
| C18 | C19 | C20 | 120.5° | 120.1° |
| C19 | C18 | H13 | 119.6° | 120.0° |
| C18 | C19 | H14 | 119.8° | 119.9° |
| N1 | C14 | O2 | 121.2° | 121.3° |
| N1 | C14 | C13 | 114.7° | 117.4° |
| C14 | N1 | H20 | 118.4° | 119.7° |
| N | C5 | C13 | 122.1° | 119.0° |
| N | C5 | C6 | 118.4° | 121.6° |
| C22 | C21 | C20 | 123.4° | 119.9° |
| C22 | C21 | F | 118.1° | 120.0° |
| C21 | C22 | H16 | 120.6° | 120.0° |
| C19 | C20 | C21 | 117.7° | 120.0° |
| C20 | C19 | H14 | 119.8° | 120.0° |
| C19 | C20 | H15 | 121.1° | 120.0° |
| O2 | C14 | C13 | 124.1° | 121.3° |
| C14 | C13 | C5 | 119.1° | 117.9° |
| C14 | C13 | C12 | 121.0° | 121.7° |
| C13 | C5 | C6 | 119.5° | 119.4° |
| C5 | C13 | C12 | 119.9° | 120.4° |
| C5 | C6 | C7 | 120.8° | 119.4° |
| C5 | C6 | H4 | 119.6° | 120.3° |
| C13 | C12 | C11 | 119.9° | 119.8° |
| C13 | C12 | H10 | 120.0° | 120.1° |
| C20 | C21 | F | 118.5° | 120.0° |
| C21 | C20 | H15 | 121.2° | 120.0° |
| C6 | C7 | C11 | 118.7° | 120.4° |
| C6 | C7 | C8 | 120.3° | 119.8° |
| C7 | C6 | H4 | 119.6° | 120.2° |
| C12 | C11 | C7 | 121.2° | 120.6° |
| C12 | C11 | H9 | 119.4° | 119.7° |
| C11 | C12 | H10 | 120.1° | 120.1° |
| C11 | C7 | C8 | 121.0° | 119.8° |
| C7 | C11 | H9 | 119.4° | 119.7° |
| C7 | C8 | C9 | 126.9° | 120.0° |
| C7 | C8 | H5 | 116.5° | 120.0° |
| C8 | C9 | C10 | 122.3° | 120.0° |
| C9 | C8 | H5 | 116.5° | 120.0° |
| C8 | C9 | H7 | 118.9° | 120.0° |
| O | C10 | C9 | 116.2° | 120.0° |
| O | C10 | O1 | 122.8° | 120.0° |
| C9 | C10 | O1 | 121.0° | 120.0° |
| C10 | C9 | H7 | 118.9° | 120.0° |
| C10 | O1 | H19 | 109.5° | 116.9° |
| H2 | C3 | H3 | 109.4° | 109.5° |
| H11 | C16 | H12 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C | C24 | C1 | 177.6° | 179.5° |
| CL | C | C24 | C23 | 176.4° | 180.0° |
| CL | C | C1 | C2 | 176.2° | 180.0° |
| CL | C | C1 | H1 | 3.9° | 0.2° |
| CL | C | C24 | H18 | 3.6° | 0.3° |
| C | C24 | C23 | H18 | 180.0° | 179.7° |
| C24 | C | C1 | C2 | 1.5° | 0.5° |
| C | C24 | C23 | C15 | 0.1° | 0.3° |
| C24 | C | C1 | H1 | 178.5° | 179.7° |
| C | C24 | C23 | H17 | 179.9° | 179.7° |
| C1 | C | C24 | C23 | 1.2° | 0.6° |
| C | C1 | C2 | H1 | 180.0° | 179.8° |
| C | C1 | C2 | C15 | 0.4° | 0.2° |
| C | C1 | C2 | C3 | 177.4° | 179.7° |
| C1 | C | C24 | H18 | 178.8° | 179.8° |
| C24 | C23 | C15 | H17 | 180.0° | 180.0° |
| C24 | C23 | C15 | C2 | 1.1° | 0.0° |
| C24 | C23 | C15 | N2 | 174.8° | 179.9° |
| C1 | C2 | C15 | C23 | 0.8° | 0.0° |
| C1 | C2 | C15 | C3 | 177.8° | 179.9° |
| C1 | C2 | C15 | N2 | 175.1° | 180.0° |
| C1 | C2 | C3 | C4 | 97.1° | 95.0° |
| C1 | C2 | C3 | H2 | 23.4° | 24.9° |
| C1 | C2 | C3 | H3 | 142.4° | 145.0° |
| C23 | C15 | C2 | N2 | 175.9° | 180.0° |
| C23 | C15 | C2 | C3 | 178.6° | 180.0° |
| C23 | C15 | N2 | C16 | 3.0° | 0.1° |
| C15 | C23 | C24 | H18 | 179.9° | 180.0° |
| C23 | C15 | N2 | H21 | 124.6° | 180.0° |
| C15 | C2 | C3 | C4 | 80.7° | 85.1° |
| C2 | C15 | N2 | C16 | 172.9° | 180.0° |
| C15 | C2 | C1 | H1 | 179.5° | 180.0° |
| C15 | C2 | C3 | H2 | 158.8° | 155.0° |
| C15 | C2 | C3 | H3 | 39.8° | 34.9° |
| C2 | C15 | C23 | H17 | 178.9° | 180.0° |
| C2 | C15 | N2 | H21 | 51.2° | 0.0° |
| C3 | C2 | C15 | N2 | 2.6° | 0.1° |
| C2 | C3 | C4 | H2 | 120.5° | 120.0° |
| C2 | C3 | C4 | H3 | 120.5° | 120.0° |
| C2 | C3 | C4 | N1 | 88.0° | 180.0° |
| C2 | C3 | C4 | N | 90.3° | 0.2° |
| C3 | C2 | C1 | H1 | 2.7° | 0.1° |
| C2 | C3 | H2 | H3 | 118.5° | 120.0° |
| C15 | N2 | C16 | H21 | 121.7° | 179.9° |
| C15 | N2 | C16 | C17 | 75.4° | 180.0° |
| C15 | N2 | C16 | H11 | 164.1° | 60.1° |
| C15 | N2 | C16 | H12 | 45.1° | 59.9° |
| N2 | C15 | C23 | H17 | 5.2° | 0.0° |
| C3 | C4 | N1 | N | 178.2° | 179.8° |
| C3 | C4 | N1 | C14 | 177.6° | 180.0° |
| C3 | C4 | N | C5 | 177.6° | 180.0° |
| C4 | C3 | H2 | H3 | 118.5° | 120.0° |
| C3 | C4 | N1 | H20 | 2.4° | 0.0° |
| N2 | C16 | C17 | H11 | 120.5° | 119.9° |
| N2 | C16 | C17 | H12 | 120.5° | 120.1° |
| N2 | C16 | C17 | C18 | 121.9° | 90.1° |
| N2 | C16 | C17 | C22 | 56.4° | 90.3° |
| N2 | C16 | H11 | H12 | 118.5° | 120.1° |
| C16 | C17 | C18 | C22 | 178.3° | 179.7° |
| C16 | C17 | C18 | C19 | 177.8° | 180.0° |
| C16 | C17 | C22 | C21 | 177.9° | 179.7° |
| C17 | C16 | H11 | H12 | 118.6° | 120.0° |
| C16 | C17 | C18 | H13 | 2.2° | 0.0° |
| C16 | C17 | C22 | H16 | 2.1° | 0.0° |
| C17 | C16 | N2 | H21 | 46.3° | 0.1° |
| C4 | N1 | C14 | H20 | 180.0° | 180.0° |
| N1 | C4 | N | C5 | 0.6° | 0.2° |
| C4 | N1 | C14 | O2 | 179.4° | 179.8° |
| C4 | N1 | C14 | C13 | 0.3° | 0.0° |
| N1 | C4 | C3 | H2 | 32.5° | 60.0° |
| N1 | C4 | C3 | H3 | 151.5° | 60.0° |
| N | C4 | N1 | C14 | 0.6° | 0.2° |
| C4 | N | C5 | C13 | 0.3° | 0.1° |
| C4 | N | C5 | C6 | 179.2° | 179.8° |
| N | C4 | C3 | H2 | 149.2° | 119.8° |
| N | C4 | C3 | H3 | 30.2° | 120.2° |
| N | C4 | N1 | H20 | 179.4° | 179.8° |
| C17 | C18 | C19 | H13 | 180.0° | 180.0° |
| C18 | C17 | C22 | C21 | 0.4° | 0.6° |
| C17 | C18 | C19 | C20 | 0.2° | 0.0° |
| C18 | C17 | C16 | H11 | 117.6° | 150.0° |
| C18 | C17 | C16 | H12 | 1.5° | 30.0° |
| C17 | C18 | C19 | H14 | 179.8° | 179.9° |
| C18 | C17 | C22 | H16 | 179.6° | 179.7° |
| C22 | C17 | C18 | C19 | 0.5° | 0.3° |
| C17 | C22 | C21 | H16 | 180.0° | 179.7° |
| C17 | C22 | C21 | C20 | 0.1° | 0.5° |
| C17 | C22 | C21 | F | 179.9° | 179.7° |
| C22 | C17 | C16 | H11 | 64.1° | 29.6° |
| C22 | C17 | C16 | H12 | 176.8° | 149.7° |
| C22 | C17 | C18 | H13 | 179.5° | 179.7° |
| C18 | C19 | C20 | H14 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.1° | 0.1° |
| C18 | C19 | C20 | H15 | 179.9° | 180.0° |
| N1 | C14 | O2 | C13 | 179.7° | 179.8° |
| N1 | C14 | C13 | C5 | 0.1° | 0.3° |
| N1 | C14 | C13 | C12 | 179.5° | 179.8° |
| N | C5 | C13 | C14 | 0.0° | 0.3° |
| N | C5 | C13 | C6 | 179.5° | 179.7° |
| N | C5 | C13 | C12 | 179.5° | 179.7° |
| N | C5 | C6 | C7 | 179.4° | 179.7° |
| N | C5 | C6 | H4 | 0.6° | 0.3° |
| C22 | C21 | C20 | C19 | 0.2° | 0.2° |
| C22 | C21 | C20 | F | 180.0° | 179.8° |
| C22 | C21 | C20 | H15 | 179.8° | 179.7° |
| C19 | C20 | C21 | H15 | 180.0° | 179.9° |
| C19 | C20 | C21 | F | 179.8° | 180.0° |
| C20 | C19 | C18 | H13 | 179.8° | 179.9° |
| O2 | C14 | C13 | C5 | 179.7° | 180.0° |
| O2 | C14 | C13 | C12 | 0.2° | 0.0° |
| O2 | C14 | N1 | H20 | 0.6° | 0.2° |
| C14 | C13 | C5 | C12 | 179.6° | 179.9° |
| C14 | C13 | C5 | C6 | 179.5° | 180.0° |
| C14 | C13 | C12 | C11 | 179.5° | 180.0° |
| C14 | C13 | C12 | H10 | 0.5° | 0.1° |
| C13 | C14 | N1 | H20 | 179.8° | 180.0° |
| C13 | C5 | C6 | C7 | 0.1° | 0.0° |
| C5 | C13 | C12 | C11 | 0.1° | 0.0° |
| C13 | C5 | C6 | H4 | 179.9° | 180.0° |
| C5 | C13 | C12 | H10 | 179.9° | 180.0° |
| C6 | C5 | C13 | C12 | 0.0° | 0.0° |
| C5 | C6 | C7 | H4 | 180.0° | 180.0° |
| C5 | C6 | C7 | C11 | 0.2° | 0.0° |
| C5 | C6 | C7 | C8 | 179.7° | 180.0° |
| C13 | C12 | C11 | H10 | 180.0° | 179.9° |
| C13 | C12 | C11 | C7 | 0.0° | 0.0° |
| C13 | C12 | C11 | H9 | 180.0° | 180.0° |
| C21 | C20 | C19 | H14 | 179.8° | 180.0° |
| C20 | C21 | C22 | H16 | 179.9° | 179.8° |
| F | C21 | C20 | H15 | 0.2° | 0.1° |
| F | C21 | C22 | H16 | 0.1° | 0.0° |
| C6 | C7 | C11 | C12 | 0.1° | 0.0° |
| C6 | C7 | C11 | C8 | 179.9° | 180.0° |
| C6 | C7 | C8 | C9 | 168.1° | 180.0° |
| C6 | C7 | C8 | H5 | 11.9° | 0.0° |
| C6 | C7 | C11 | H9 | 179.9° | 180.0° |
| C12 | C11 | C7 | H9 | 180.0° | 180.0° |
| C12 | C11 | C7 | C8 | 179.8° | 179.9° |
| C11 | C7 | C8 | C9 | 11.7° | 0.1° |
| C11 | C7 | C6 | H4 | 179.8° | 180.0° |
| C11 | C7 | C8 | H5 | 168.2° | 180.0° |
| C7 | C11 | C12 | H10 | 180.0° | 180.0° |
| C7 | C8 | C9 | H5 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 145.0° | 180.0° |
| C8 | C7 | C6 | H4 | 0.3° | 0.1° |
| C7 | C8 | C9 | H7 | 35.0° | 0.1° |
| C8 | C7 | C11 | H9 | 0.3° | 0.0° |
| C8 | C9 | C10 | O | 11.5° | 0.1° |
| C8 | C9 | C10 | H7 | 180.0° | 179.9° |
| C8 | C9 | C10 | O1 | 168.3° | 180.0° |
| O | C10 | C9 | O1 | 179.8° | 179.9° |
| O | C10 | C9 | H7 | 168.5° | 180.0° |
| O | C10 | O1 | H19 | 0.0° | 0.1° |
| C10 | C9 | C8 | H5 | 35.0° | 0.1° |
| C9 | C10 | O1 | H19 | 179.8° | 180.0° |
| O1 | C10 | C9 | H7 | 11.8° | 0.1° |
| H5 | C8 | C9 | H7 | 144.9° | 180.0° |
| H9 | C11 | C12 | H10 | 0.0° | 0.0° |
| H11 | C16 | N2 | H21 | 74.2° | 120.0° |
| H12 | C16 | N2 | H21 | 166.7° | 120.0° |
| H13 | C18 | C19 | H14 | 0.2° | 0.0° |
| H14 | C19 | C20 | H15 | 0.1° | 0.1° |
| H17 | C23 | C24 | H18 | 0.1° | 0.0° |
