W4Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.52Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.31Å | Aromatic |
| C1 | N1 | sing | 1.40Å | 1.44Å | |
| C2 | C3 | sing | 1.39Å | 1.31Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.53Å | Aromatic |
| C3 | O2 | sing | 1.36Å | 1.40Å | |
| C4 | C5 | sing | 1.39Å | 1.32Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.52Å | Aromatic |
| C5 | O3 | sing | 1.36Å | 1.40Å | |
| C6 | CL1 | sing | 1.74Å | 1.78Å | |
| N1 | C7 | sing | 1.37Å | 1.48Å | |
| N1 | C11 | sing | 1.37Å | 1.48Å | |
| C7 | C8 | doub | 1.36Å | 1.38Å | |
| C7 | C13 | sing | 1.48Å | 1.52Å | |
| C8 | C9 | sing | 1.41Å | 1.49Å | |
| C8 | C24 | sing | 1.51Å | 1.53Å | |
| C9 | C10 | sing | 1.41Å | 1.49Å | |
| C9 | O1 | doub | 1.22Å | 1.40Å | |
| C10 | C11 | doub | 1.36Å | 1.38Å | |
| C11 | C12 | sing | 1.48Å | 1.53Å | |
| C12 | C14 | doub | 1.40Å | 1.32Å | Aromatic |
| C12 | C18 | sing | 1.40Å | 1.52Å | Aromatic |
| C13 | C19 | doub | 1.40Å | 1.52Å | Aromatic |
| C13 | C23 | sing | 1.40Å | 1.32Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.52Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.32Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.53Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.31Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.31Å | Aromatic |
| C20 | C21 | doub | 1.39Å | 1.53Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.32Å | Aromatic |
| C21 | F1 | sing | 1.35Å | 1.36Å | |
| C22 | C23 | doub | 1.38Å | 1.53Å | Aromatic |
| O2 | C25 | sing | 1.43Å | 1.40Å | |
| O3 | C26 | sing | 1.43Å | 1.40Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| C20 | H10 | sing | 1.08Å | 1.08Å | |
| C22 | H11 | sing | 1.08Å | 1.08Å | |
| C24 | H13 | sing | 1.09Å | 1.10Å | |
| C24 | H14 | sing | 1.09Å | 1.10Å | |
| C24 | H15 | sing | 1.09Å | 1.10Å | |
| C26 | H20 | sing | 1.09Å | 1.10Å | |
| C26 | H19 | sing | 1.09Å | 1.10Å | |
| C26 | H21 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.08Å | 1.08Å | |
| C16 | H6 | sing | 1.08Å | 1.08Å | |
| C18 | H8 | sing | 1.08Å | 1.08Å | |
| C19 | H9 | sing | 1.08Å | 1.08Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C23 | H12 | sing | 1.08Å | 1.08Å | |
| C25 | H17 | sing | 1.09Å | 1.10Å | |
| C25 | H16 | sing | 1.09Å | 1.10Å | |
| C25 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 121.1° | 119.9° |
| C2 | C1 | N1 | 119.0° | 120.1° |
| C1 | C2 | C3 | 119.7° | 120.0° |
| C1 | C2 | H1 | 120.2° | 120.0° |
| C6 | C1 | N1 | 119.9° | 120.0° |
| C1 | C6 | C5 | 119.7° | 119.9° |
| C1 | C6 | CL1 | 118.8° | 120.0° |
| C1 | N1 | C7 | 119.8° | 119.4° |
| C1 | N1 | C11 | 119.4° | 119.4° |
| C2 | C3 | C4 | 119.5° | 120.1° |
| C2 | C3 | O2 | 120.8° | 120.0° |
| C3 | C2 | H1 | 120.2° | 120.0° |
| C4 | C3 | O2 | 119.7° | 120.0° |
| C3 | C4 | C5 | 120.5° | 120.0° |
| C3 | C4 | H2 | 119.8° | 120.0° |
| C3 | O2 | C25 | 115.6° | 117.0° |
| C4 | C5 | C6 | 119.5° | 120.0° |
| C4 | C5 | O3 | 122.8° | 120.0° |
| C5 | C4 | H2 | 119.7° | 120.0° |
| C6 | C5 | O3 | 117.7° | 120.0° |
| C5 | C6 | CL1 | 121.5° | 120.0° |
| C5 | O3 | C26 | 118.0° | 117.0° |
| C7 | N1 | C11 | 120.8° | 121.1° |
| N1 | C7 | C8 | 119.7° | 120.5° |
| N1 | C7 | C13 | 120.0° | 119.8° |
| N1 | C11 | C10 | 119.7° | 120.5° |
| N1 | C11 | C12 | 120.5° | 119.8° |
| C8 | C7 | C13 | 120.3° | 119.7° |
| C7 | C8 | C9 | 119.7° | 119.5° |
| C7 | C8 | C24 | 119.4° | 120.3° |
| C7 | C13 | C19 | 119.6° | 120.1° |
| C7 | C13 | C23 | 120.2° | 120.1° |
| C9 | C8 | C24 | 120.9° | 120.2° |
| C8 | C9 | C10 | 120.2° | 118.9° |
| C8 | C9 | O1 | 121.1° | 120.5° |
| C8 | C24 | H13 | 109.5° | 109.5° |
| C8 | C24 | H14 | 109.5° | 109.5° |
| C8 | C24 | H15 | 109.5° | 109.5° |
| C10 | C9 | O1 | 118.7° | 120.5° |
| C9 | C10 | C11 | 119.7° | 119.4° |
| C9 | C10 | H3 | 120.1° | 120.3° |
| C10 | C11 | C12 | 119.8° | 119.7° |
| C11 | C10 | H3 | 120.1° | 120.3° |
| C11 | C12 | C14 | 122.0° | 120.1° |
| C11 | C12 | C18 | 117.9° | 120.1° |
| C14 | C12 | C18 | 120.1° | 119.7° |
| C12 | C14 | C15 | 119.9° | 119.8° |
| C12 | C14 | H4 | 120.1° | 120.1° |
| C12 | C18 | C17 | 120.0° | 119.8° |
| C12 | C18 | H8 | 120.0° | 120.1° |
| C19 | C13 | C23 | 120.3° | 119.8° |
| C13 | C19 | C20 | 119.9° | 119.8° |
| C13 | C19 | H9 | 120.1° | 120.1° |
| C13 | C23 | C22 | 119.8° | 119.9° |
| C13 | C23 | H12 | 120.1° | 120.1° |
| C14 | C15 | C16 | 120.0° | 120.2° |
| C14 | C15 | H5 | 120.0° | 119.9° |
| C15 | C14 | H4 | 120.1° | 120.1° |
| C15 | C16 | C17 | 120.1° | 120.3° |
| C16 | C15 | H5 | 120.0° | 119.9° |
| C15 | C16 | H6 | 119.9° | 119.9° |
| C16 | C17 | C18 | 119.9° | 120.2° |
| C16 | C17 | H7 | 120.0° | 119.9° |
| C17 | C16 | H6 | 120.0° | 119.8° |
| C18 | C17 | H7 | 120.0° | 119.9° |
| C17 | C18 | H8 | 120.0° | 120.1° |
| C19 | C20 | C21 | 120.0° | 120.1° |
| C19 | C20 | H10 | 120.0° | 119.9° |
| C20 | C19 | H9 | 120.1° | 120.1° |
| C20 | C21 | C22 | 120.1° | 120.3° |
| C20 | C21 | F1 | 119.9° | 119.9° |
| C21 | C20 | H10 | 120.0° | 120.0° |
| C22 | C21 | F1 | 119.9° | 119.8° |
| C21 | C22 | C23 | 120.0° | 120.0° |
| C21 | C22 | H11 | 120.0° | 120.0° |
| C23 | C22 | H11 | 120.0° | 120.0° |
| C22 | C23 | H12 | 120.1° | 120.0° |
| O2 | C25 | H17 | 109.5° | 109.5° |
| O2 | C25 | H16 | 109.5° | 109.4° |
| O2 | C25 | H18 | 109.5° | 109.4° |
| O3 | C26 | H20 | 109.5° | 109.5° |
| O3 | C26 | H19 | 109.5° | 109.5° |
| O3 | C26 | H21 | 109.5° | 109.4° |
| H13 | C24 | H14 | 109.5° | 109.5° |
| H13 | C24 | H15 | 109.5° | 109.4° |
| H14 | C24 | H15 | 109.4° | 109.5° |
| H20 | C26 | H19 | 109.5° | 109.5° |
| H20 | C26 | H21 | 109.4° | 109.5° |
| H19 | C26 | H21 | 109.5° | 109.5° |
| H17 | C25 | H16 | 109.5° | 109.5° |
| H17 | C25 | H18 | 109.4° | 109.5° |
| H16 | C25 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | N1 | 178.7° | 179.7° |
| C1 | C2 | C3 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 0.5° | 0.6° |
| C1 | C2 | C3 | O2 | 179.8° | 180.0° |
| C2 | C1 | C6 | C5 | 0.8° | 0.0° |
| C2 | C1 | C6 | CL1 | 179.6° | 180.0° |
| C2 | C1 | N1 | C7 | 78.0° | 98.5° |
| C2 | C1 | N1 | C11 | 100.9° | 81.1° |
| C6 | C1 | C2 | C3 | 0.8° | 0.3° |
| C1 | C6 | C5 | C4 | 0.7° | 0.0° |
| C1 | C6 | C5 | CL1 | 179.5° | 179.9° |
| C1 | C6 | C5 | O3 | 179.7° | 180.0° |
| C6 | C1 | N1 | C7 | 103.2° | 81.2° |
| C6 | C1 | N1 | C11 | 77.8° | 99.2° |
| C6 | C1 | C2 | H1 | 179.2° | 180.0° |
| N1 | C1 | C2 | C3 | 179.5° | 180.0° |
| N1 | C1 | C6 | C5 | 179.6° | 179.7° |
| N1 | C1 | C6 | CL1 | 0.9° | 0.2° |
| C1 | N1 | C7 | C11 | 178.9° | 179.7° |
| C1 | N1 | C7 | C8 | 179.4° | 179.6° |
| C1 | N1 | C7 | C13 | 0.4° | 0.3° |
| C1 | N1 | C11 | C10 | 179.7° | 179.7° |
| C1 | N1 | C11 | C12 | 1.7° | 0.3° |
| N1 | C1 | C2 | H1 | 0.5° | 0.3° |
| C2 | C3 | C4 | O2 | 179.7° | 179.4° |
| C2 | C3 | C4 | C5 | 0.3° | 0.6° |
| C2 | C3 | O2 | C25 | 31.3° | 180.0° |
| C2 | C3 | C4 | H2 | 179.7° | 179.7° |
| C3 | C4 | C5 | H2 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 0.4° | 0.3° |
| C3 | C4 | C5 | O3 | 179.9° | 179.7° |
| C4 | C3 | O2 | C25 | 148.9° | 0.6° |
| C4 | C3 | C2 | H1 | 179.5° | 179.6° |
| O2 | C3 | C4 | C5 | 179.9° | 180.0° |
| O2 | C3 | C4 | H2 | 0.1° | 0.3° |
| O2 | C3 | C2 | H1 | 0.2° | 0.3° |
| C3 | O2 | C25 | H17 | 180.0° | 60.0° |
| C3 | O2 | C25 | H16 | 60.0° | 60.0° |
| C3 | O2 | C25 | H18 | 60.0° | 180.0° |
| C4 | C5 | C6 | O3 | 179.6° | 180.0° |
| C4 | C5 | C6 | CL1 | 179.8° | 179.9° |
| C4 | C5 | O3 | C26 | 10.6° | 0.0° |
| C6 | C5 | O3 | C26 | 169.8° | 180.0° |
| C6 | C5 | C4 | H2 | 179.6° | 180.0° |
| O3 | C5 | C6 | CL1 | 0.2° | 0.1° |
| O3 | C5 | C4 | H2 | 0.1° | 0.0° |
| C5 | O3 | C26 | H20 | 180.0° | 60.0° |
| C5 | O3 | C26 | H19 | 60.0° | 60.1° |
| C5 | O3 | C26 | H21 | 60.0° | 180.0° |
| N1 | C7 | C8 | C13 | 179.9° | 179.9° |
| N1 | C7 | C8 | C9 | 0.0° | 0.1° |
| N1 | C7 | C8 | C24 | 179.9° | 180.0° |
| C7 | N1 | C11 | C10 | 0.8° | 0.0° |
| C7 | N1 | C11 | C12 | 179.4° | 180.0° |
| N1 | C7 | C13 | C19 | 89.8° | 124.8° |
| N1 | C7 | C13 | C23 | 90.5° | 55.5° |
| C11 | N1 | C7 | C8 | 0.5° | 0.0° |
| C11 | N1 | C7 | C13 | 179.4° | 180.0° |
| N1 | C11 | C10 | C9 | 0.5° | 0.0° |
| N1 | C11 | C10 | C12 | 178.6° | 180.0° |
| N1 | C11 | C12 | C14 | 58.8° | 52.6° |
| N1 | C11 | C12 | C18 | 120.9° | 126.9° |
| N1 | C11 | C10 | H3 | 179.5° | 180.0° |
| C7 | C8 | C9 | C24 | 179.8° | 179.9° |
| C7 | C8 | C9 | C10 | 0.3° | 0.1° |
| C7 | C8 | C9 | O1 | 179.9° | 179.9° |
| C8 | C7 | C13 | C19 | 90.0° | 55.3° |
| C8 | C7 | C13 | C23 | 89.7° | 124.4° |
| C7 | C8 | C24 | H13 | 180.0° | 91.7° |
| C7 | C8 | C24 | H14 | 60.0° | 148.3° |
| C7 | C8 | C24 | H15 | 60.0° | 28.3° |
| C13 | C7 | C8 | C9 | 179.9° | 180.0° |
| C13 | C7 | C8 | C24 | 0.3° | 0.1° |
| C7 | C13 | C19 | C23 | 179.7° | 179.7° |
| C7 | C13 | C19 | C20 | 179.8° | 180.0° |
| C7 | C13 | C23 | C22 | 179.8° | 180.0° |
| C7 | C13 | C19 | H9 | 0.2° | 0.1° |
| C7 | C13 | C23 | H12 | 0.2° | 0.0° |
| C8 | C9 | C10 | O1 | 179.8° | 179.9° |
| C8 | C9 | C10 | C11 | 0.0° | 0.1° |
| C8 | C9 | C10 | H3 | 180.0° | 180.0° |
| C9 | C8 | C24 | H13 | 0.2° | 88.3° |
| C9 | C8 | C24 | H14 | 119.9° | 31.7° |
| C9 | C8 | C24 | H15 | 120.2° | 151.8° |
| C24 | C8 | C9 | C10 | 179.9° | 180.0° |
| C24 | C8 | C9 | O1 | 0.1° | 0.1° |
| C8 | C24 | H13 | H14 | 120.0° | 120.0° |
| C8 | C24 | H13 | H15 | 120.0° | 120.0° |
| C8 | C24 | H14 | H15 | 120.0° | 120.0° |
| C9 | C10 | C11 | H3 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 179.1° | 180.0° |
| O1 | C9 | C10 | C11 | 179.8° | 179.9° |
| O1 | C9 | C10 | H3 | 0.2° | 0.1° |
| C10 | C11 | C12 | C14 | 122.6° | 127.4° |
| C10 | C11 | C12 | C18 | 57.7° | 53.1° |
| C11 | C12 | C14 | C18 | 179.7° | 179.5° |
| C11 | C12 | C14 | C15 | 179.8° | 180.0° |
| C11 | C12 | C18 | C17 | 179.6° | 179.8° |
| C12 | C11 | C10 | H3 | 0.9° | 0.0° |
| C11 | C12 | C14 | H4 | 0.2° | 0.1° |
| C11 | C12 | C18 | H8 | 0.4° | 0.2° |
| C12 | C14 | C15 | H4 | 180.0° | 179.9° |
| C12 | C14 | C15 | C16 | 0.1° | 0.0° |
| C14 | C12 | C18 | C17 | 0.1° | 0.7° |
| C12 | C14 | C15 | H5 | 179.9° | 179.7° |
| C14 | C12 | C18 | H8 | 179.9° | 179.3° |
| C18 | C12 | C14 | C15 | 0.0° | 0.5° |
| C12 | C18 | C17 | C16 | 0.4° | 0.5° |
| C12 | C18 | C17 | H8 | 180.0° | 179.9° |
| C12 | C18 | C17 | H7 | 179.6° | 180.0° |
| C18 | C12 | C14 | H4 | 179.9° | 179.4° |
| C13 | C19 | C20 | H9 | 180.0° | 179.9° |
| C13 | C19 | C20 | C21 | 0.2° | 0.0° |
| C19 | C13 | C23 | C22 | 0.1° | 0.3° |
| C13 | C19 | C20 | H10 | 179.8° | 179.7° |
| C19 | C13 | C23 | H12 | 179.9° | 179.7° |
| C23 | C13 | C19 | C20 | 0.1° | 0.3° |
| C13 | C23 | C22 | C21 | 0.2° | 0.0° |
| C13 | C23 | C22 | H12 | 180.0° | 180.0° |
| C13 | C23 | C22 | H11 | 179.8° | 179.8° |
| C23 | C13 | C19 | H9 | 179.9° | 179.8° |
| C14 | C15 | C16 | H5 | 180.0° | 179.7° |
| C14 | C15 | C16 | C17 | 0.4° | 0.3° |
| C14 | C15 | C16 | H6 | 179.6° | 179.7° |
| C15 | C16 | C17 | H6 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.5° | 0.0° |
| C15 | C16 | C17 | H7 | 179.5° | 179.5° |
| C16 | C15 | C14 | H4 | 179.9° | 179.9° |
| C16 | C17 | C18 | H7 | 180.0° | 179.5° |
| C17 | C16 | C15 | H5 | 179.6° | 180.0° |
| C16 | C17 | C18 | H8 | 179.6° | 179.5° |
| C18 | C17 | C16 | H6 | 179.5° | 179.9° |
| C19 | C20 | C21 | H10 | 180.0° | 179.7° |
| C19 | C20 | C21 | C22 | 0.3° | 0.3° |
| C19 | C20 | C21 | F1 | 180.0° | 179.7° |
| C20 | C21 | C22 | F1 | 179.7° | 180.0° |
| C20 | C21 | C22 | C23 | 0.3° | 0.3° |
| C20 | C21 | C22 | H11 | 179.7° | 180.0° |
| C21 | C20 | C19 | H9 | 179.8° | 179.9° |
| C21 | C22 | C23 | H11 | 180.0° | 179.8° |
| C22 | C21 | C20 | H10 | 179.7° | 180.0° |
| C21 | C22 | C23 | H12 | 179.7° | 180.0° |
| F1 | C21 | C22 | C23 | 180.0° | 179.7° |
| F1 | C21 | C20 | H10 | 0.0° | 0.0° |
| F1 | C21 | C22 | H11 | 0.0° | 0.0° |
| O2 | C25 | H17 | H16 | 120.0° | 120.0° |
| O2 | C25 | H17 | H18 | 120.0° | 120.0° |
| O2 | C25 | H16 | H18 | 120.0° | 120.0° |
| O3 | C26 | H20 | H19 | 120.0° | 120.0° |
| O3 | C26 | H20 | H21 | 120.0° | 119.9° |
| O3 | C26 | H19 | H21 | 120.0° | 119.9° |
| H5 | C15 | C14 | H4 | 0.1° | 0.4° |
| H5 | C15 | C16 | H6 | 0.4° | 0.0° |
| H7 | C17 | C16 | H6 | 0.5° | 0.5° |
| H7 | C17 | C18 | H8 | 0.4° | 0.0° |
| H10 | C20 | C19 | H9 | 0.2° | 0.2° |
| H11 | C22 | C23 | H12 | 0.3° | 0.2° |
| H13 | C24 | H14 | H15 | 120.0° | 119.9° |
| H20 | C26 | H19 | H21 | 120.0° | 120.0° |
| H17 | C25 | H16 | H18 | 120.0° | 120.1° |
