4X9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O3 | sing | 1.43Å | 1.44Å | |
| C1 | F23 | sing | 1.40Å | 1.32Å | |
| C1 | F24 | sing | 1.40Å | 1.32Å | |
| C1 | F25 | sing | 1.40Å | 1.34Å | |
| O3 | C4 | sing | 1.36Å | 1.38Å | |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C9 | sing | 1.39Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | O10 | sing | 1.36Å | 1.36Å | |
| C8 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| O10 | C11 | sing | 1.36Å | 1.39Å | |
| C11 | C12 | doub | 1.39Å | 1.41Å | Aromatic |
| C11 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
| C14 | C17 | sing | 1.48Å | 1.50Å | |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.40Å | 1.50Å | Aromatic |
| C17 | C22 | sing | 1.39Å | 1.49Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.49Å | Aromatic |
| C18 | O28 | sing | 1.36Å | 1.26Å | |
| C19 | C20 | doub | 1.38Å | 1.49Å | Aromatic |
| C19 | CL | sing | 1.74Å | 1.79Å | |
| C20 | C26 | sing | 1.51Å | 1.51Å | |
| C20 | N30 | sing | 1.32Å | 1.34Å | Aromatic |
| C22 | C29 | sing | 1.51Å | 1.50Å | |
| C22 | N30 | doub | 1.32Å | 1.35Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C26 | H26A | sing | 1.09Å | 1.10Å | |
| C26 | H26B | sing | 1.09Å | 1.10Å | |
| O28 | HO28 | sing | 0.97Å | 0.95Å | |
| C29 | H29 | sing | 1.09Å | 1.10Å | |
| C29 | H29A | sing | 1.09Å | 1.10Å | |
| C29 | H29B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C1 | F23 | 108.0° | 109.5° |
| O3 | C1 | F24 | 108.7° | 109.5° |
| O3 | C1 | F25 | 113.5° | 109.4° |
| C1 | O3 | C4 | 121.8° | 117.0° |
| F23 | C1 | F24 | 109.1° | 109.5° |
| F23 | C1 | F25 | 108.3° | 109.5° |
| F24 | C1 | F25 | 109.0° | 109.5° |
| O3 | C4 | C5 | 117.2° | 120.0° |
| O3 | C4 | C9 | 123.3° | 120.0° |
| C5 | C4 | C9 | 119.5° | 120.0° |
| C4 | C5 | C6 | 119.6° | 120.0° |
| C4 | C5 | H5 | 120.2° | 120.0° |
| C4 | C9 | C8 | 120.8° | 120.0° |
| C4 | C9 | H9 | 119.6° | 120.0° |
| C5 | C6 | C7 | 121.3° | 120.0° |
| C6 | C5 | H5 | 120.2° | 120.0° |
| C5 | C6 | H6 | 119.4° | 119.9° |
| C6 | C7 | C8 | 121.1° | 120.0° |
| C6 | C7 | O10 | 114.6° | 120.0° |
| C7 | C6 | H6 | 119.4° | 120.1° |
| C8 | C7 | O10 | 124.3° | 120.0° |
| C7 | C8 | C9 | 117.8° | 120.0° |
| C7 | C8 | H8 | 121.1° | 120.0° |
| C7 | O10 | C11 | 119.5° | 118.0° |
| C9 | C8 | H8 | 121.1° | 120.0° |
| C8 | C9 | H9 | 119.6° | 120.0° |
| O10 | C11 | C12 | 124.3° | 120.0° |
| O10 | C11 | C16 | 118.2° | 119.9° |
| C12 | C11 | C16 | 117.4° | 120.1° |
| C11 | C12 | C13 | 120.9° | 120.1° |
| C11 | C12 | H12 | 119.6° | 120.0° |
| C11 | C16 | C15 | 120.6° | 120.1° |
| C11 | C16 | H16 | 119.7° | 119.9° |
| C12 | C13 | C14 | 121.6° | 119.9° |
| C13 | C12 | H12 | 119.5° | 119.9° |
| C12 | C13 | H13 | 119.2° | 120.0° |
| C13 | C14 | C15 | 116.6° | 119.9° |
| C13 | C14 | C17 | 122.6° | 120.0° |
| C14 | C13 | H13 | 119.2° | 120.1° |
| C15 | C14 | C17 | 120.9° | 120.1° |
| C14 | C15 | C16 | 123.0° | 119.9° |
| C14 | C15 | H15 | 118.5° | 120.0° |
| C14 | C17 | C18 | 121.6° | 120.5° |
| C14 | C17 | C22 | 122.4° | 120.6° |
| C16 | C15 | H15 | 118.5° | 120.1° |
| C15 | C16 | H16 | 119.7° | 120.0° |
| C18 | C17 | C22 | 116.1° | 118.8° |
| C17 | C18 | C19 | 117.3° | 118.2° |
| C17 | C18 | O28 | 124.0° | 120.9° |
| C17 | C22 | C29 | 120.2° | 119.6° |
| C17 | C22 | N30 | 122.9° | 120.7° |
| C19 | C18 | O28 | 118.7° | 120.9° |
| C18 | C19 | C20 | 119.7° | 119.2° |
| C18 | C19 | CL | 119.9° | 120.4° |
| C18 | O28 | HO28 | 109.5° | 114.0° |
| C20 | C19 | CL | 120.4° | 120.4° |
| C19 | C20 | C26 | 122.0° | 119.4° |
| C19 | C20 | N30 | 119.7° | 121.1° |
| C26 | C20 | N30 | 118.4° | 119.5° |
| C20 | C26 | H26 | 109.5° | 109.5° |
| C20 | C26 | H26A | 109.4° | 109.4° |
| C20 | C26 | H26B | 109.4° | 109.5° |
| C20 | N30 | C22 | 124.4° | 122.0° |
| C29 | C22 | N30 | 116.9° | 119.6° |
| C22 | C29 | H29 | 109.5° | 109.5° |
| C22 | C29 | H29A | 109.5° | 109.5° |
| C22 | C29 | H29B | 109.4° | 109.4° |
| H26 | C26 | H26A | 109.4° | 109.5° |
| H26 | C26 | H26B | 109.5° | 109.5° |
| H26A | C26 | H26B | 109.5° | 109.5° |
| H29 | C29 | H29A | 109.5° | 109.5° |
| H29 | C29 | H29B | 109.4° | 109.4° |
| H29A | C29 | H29B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C1 | F23 | F24 | 118.0° | 120.0° |
| O3 | C1 | F23 | F25 | 123.4° | 120.0° |
| O3 | C1 | F24 | F25 | 124.3° | 120.0° |
| C1 | O3 | C4 | C5 | 41.5° | 180.0° |
| C1 | O3 | C4 | C9 | 138.4° | 0.2° |
| F23 | C1 | F24 | F25 | 118.2° | 120.0° |
| F23 | C1 | O3 | C4 | 145.1° | 60.0° |
| F24 | C1 | O3 | C4 | 96.6° | 180.0° |
| F25 | C1 | O3 | C4 | 25.0° | 60.0° |
| O3 | C4 | C5 | C9 | 179.9° | 179.7° |
| O3 | C4 | C5 | C6 | 179.9° | 180.0° |
| O3 | C4 | C9 | C8 | 179.5° | 179.7° |
| O3 | C4 | C5 | H5 | 0.1° | 0.0° |
| O3 | C4 | C9 | H9 | 0.5° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.3° | 0.1° |
| C5 | C4 | C9 | C8 | 0.4° | 0.5° |
| C4 | C5 | C6 | H6 | 179.7° | 179.9° |
| C5 | C4 | C9 | H9 | 179.6° | 179.7° |
| C9 | C4 | C5 | C6 | 0.0° | 0.3° |
| C4 | C9 | C8 | C7 | 0.4° | 0.5° |
| C4 | C9 | C8 | H9 | 180.0° | 179.8° |
| C9 | C4 | C5 | H5 | 180.0° | 179.8° |
| C4 | C9 | C8 | H8 | 179.6° | 179.7° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.2° | 0.1° |
| C5 | C6 | C7 | O10 | 178.5° | 180.0° |
| C6 | C7 | C8 | O10 | 178.6° | 179.9° |
| C6 | C7 | C8 | C9 | 0.2° | 0.3° |
| C6 | C7 | O10 | C11 | 50.5° | 0.7° |
| C7 | C6 | C5 | H5 | 179.7° | 180.0° |
| C6 | C7 | C8 | H8 | 179.8° | 179.9° |
| C7 | C8 | C9 | H8 | 180.0° | 179.8° |
| C8 | C7 | O10 | C11 | 128.2° | 179.4° |
| C8 | C7 | C6 | H6 | 179.8° | 179.9° |
| C7 | C8 | C9 | H9 | 179.6° | 179.7° |
| O10 | C7 | C8 | C9 | 178.8° | 179.8° |
| C7 | O10 | C11 | C12 | 13.1° | 89.9° |
| C7 | O10 | C11 | C16 | 167.1° | 90.3° |
| O10 | C7 | C6 | H6 | 1.5° | 0.1° |
| O10 | C7 | C8 | H8 | 1.2° | 0.1° |
| O10 | C11 | C12 | C16 | 179.8° | 179.8° |
| O10 | C11 | C12 | C13 | 179.8° | 180.0° |
| O10 | C11 | C16 | C15 | 179.7° | 179.7° |
| O10 | C11 | C12 | H12 | 0.2° | 0.1° |
| O10 | C11 | C16 | H16 | 0.3° | 0.0° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.1° | 0.1° |
| C12 | C11 | C16 | C15 | 0.1° | 0.5° |
| C11 | C12 | C13 | H13 | 179.9° | 180.0° |
| C12 | C11 | C16 | H16 | 179.9° | 179.8° |
| C16 | C11 | C12 | C13 | 0.1° | 0.2° |
| C11 | C16 | C15 | C14 | 0.3° | 0.5° |
| C11 | C16 | C15 | H16 | 180.0° | 179.7° |
| C16 | C11 | C12 | H12 | 180.0° | 179.7° |
| C11 | C16 | C15 | H15 | 179.8° | 179.8° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.2° | 0.1° |
| C12 | C13 | C14 | C17 | 178.9° | 179.9° |
| C13 | C14 | C15 | C17 | 178.7° | 180.0° |
| C13 | C14 | C15 | C16 | 0.3° | 0.3° |
| C13 | C14 | C17 | C18 | 118.3° | 65.0° |
| C13 | C14 | C17 | C22 | 61.2° | 115.3° |
| C14 | C13 | C12 | H12 | 179.9° | 180.0° |
| C13 | C14 | C15 | H15 | 179.7° | 180.0° |
| C14 | C15 | C16 | H15 | 180.0° | 179.7° |
| C15 | C14 | C17 | C18 | 60.3° | 115.0° |
| C15 | C14 | C17 | C22 | 120.2° | 64.7° |
| C15 | C14 | C13 | H13 | 179.8° | 179.9° |
| C14 | C15 | C16 | H16 | 179.7° | 179.7° |
| C17 | C14 | C15 | C16 | 179.0° | 179.8° |
| C14 | C17 | C18 | C22 | 179.5° | 179.7° |
| C14 | C17 | C18 | C19 | 179.8° | 180.0° |
| C14 | C17 | C18 | O28 | 0.8° | 0.0° |
| C14 | C17 | C22 | C29 | 0.5° | 0.0° |
| C14 | C17 | C22 | N30 | 179.8° | 179.7° |
| C17 | C14 | C13 | H13 | 1.1° | 0.0° |
| C17 | C14 | C15 | H15 | 1.0° | 0.1° |
| C17 | C18 | C19 | O28 | 179.4° | 180.0° |
| C17 | C18 | C19 | C20 | 0.1° | 0.0° |
| C17 | C18 | C19 | CL | 180.0° | 180.0° |
| C18 | C17 | C22 | C29 | 179.9° | 179.7° |
| C18 | C17 | C22 | N30 | 0.2° | 0.6° |
| C17 | C18 | O28 | HO28 | 180.0° | 89.9° |
| C22 | C17 | C18 | C19 | 0.2° | 0.3° |
| C22 | C17 | C18 | O28 | 179.6° | 179.8° |
| C17 | C22 | N30 | C20 | 0.1° | 0.6° |
| C17 | C22 | C29 | N30 | 179.7° | 179.7° |
| C17 | C22 | C29 | H29 | 179.8° | 90.0° |
| C17 | C22 | C29 | H29A | 59.7° | 150.0° |
| C17 | C22 | C29 | H29B | 60.3° | 30.0° |
| C18 | C19 | C20 | CL | 179.8° | 180.0° |
| C18 | C19 | C20 | C26 | 179.3° | 180.0° |
| C18 | C19 | C20 | N30 | 0.1° | 0.1° |
| C19 | C18 | O28 | HO28 | 0.6° | 90.1° |
| O28 | C18 | C19 | C20 | 179.5° | 180.0° |
| O28 | C18 | C19 | CL | 0.6° | 0.0° |
| C19 | C20 | C26 | N30 | 179.4° | 180.0° |
| C19 | C20 | N30 | C22 | 0.1° | 0.4° |
| C19 | C20 | C26 | H26 | 179.4° | 90.0° |
| C19 | C20 | C26 | H26A | 60.6° | 150.0° |
| C19 | C20 | C26 | H26B | 59.4° | 30.0° |
| CL | C19 | C20 | C26 | 0.8° | 0.0° |
| CL | C19 | C20 | N30 | 179.8° | 179.9° |
| C26 | C20 | N30 | C22 | 179.3° | 179.7° |
| C20 | C26 | H26 | H26A | 120.0° | 119.9° |
| C20 | C26 | H26 | H26B | 120.0° | 120.0° |
| C20 | C26 | H26A | H26B | 120.0° | 120.0° |
| C20 | N30 | C22 | C29 | 179.8° | 179.7° |
| N30 | C20 | C26 | H26 | 0.0° | 90.0° |
| N30 | C20 | C26 | H26A | 120.0° | 30.0° |
| N30 | C20 | C26 | H26B | 120.0° | 149.9° |
| C22 | C29 | H29 | H29A | 120.0° | 120.1° |
| C22 | C29 | H29 | H29B | 120.0° | 119.9° |
| C22 | C29 | H29A | H29B | 120.0° | 120.0° |
| N30 | C22 | C29 | H29 | 0.0° | 89.7° |
| N30 | C22 | C29 | H29A | 120.0° | 30.3° |
| N30 | C22 | C29 | H29B | 120.0° | 150.3° |
| H5 | C5 | C6 | H6 | 0.3° | 0.0° |
| H8 | C8 | C9 | H9 | 0.4° | 0.1° |
| H12 | C12 | C13 | H13 | 0.1° | 0.1° |
| H15 | C15 | C16 | H16 | 0.2° | 0.0° |
| H26 | C26 | H26A | H26B | 120.0° | 120.1° |
| H29 | C29 | H29A | H29B | 120.0° | 120.0° |
