ILF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.47Å | Aromatic |
| C1 | C12 | sing | 1.38Å | 1.43Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | C8 | sing | 1.38Å | 1.48Å | Aromatic |
| C2 | O3 | sing | 1.36Å | 1.39Å | |
| C8 | C9 | doub | 1.39Å | 1.45Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | C10 | sing | 1.48Å | 1.45Å | Aromatic |
| C9 | C11 | sing | 1.39Å | 1.46Å | Aromatic |
| C10 | C13 | doub | 1.39Å | 1.48Å | Aromatic |
| C10 | C20 | sing | 1.39Å | 1.46Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.44Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | sing | 1.38Å | 1.42Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | C16 | doub | 1.39Å | 1.47Å | Aromatic |
| C14 | F15 | sing | 1.35Å | 1.35Å | |
| C16 | N17 | sing | 1.40Å | 1.40Å | |
| C16 | C18 | sing | 1.39Å | 1.44Å | Aromatic |
| C20 | C18 | doub | 1.38Å | 1.44Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | C22 | sing | 1.47Å | 1.43Å | |
| C21 | N17 | sing | 1.35Å | 1.43Å | |
| C21 | O23 | doub | 1.22Å | 1.27Å | |
| C22 | C24 | sing | 1.38Å | 1.44Å | Aromatic |
| C22 | C27 | doub | 1.40Å | 1.43Å | Aromatic |
| C24 | C25 | doub | 1.36Å | 1.39Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C27 | S26 | sing | 1.78Å | 1.68Å | Aromatic |
| C27 | C28 | sing | 1.47Å | 1.42Å | |
| O3 | C4 | sing | 1.43Å | 1.45Å | |
| C4 | F5 | sing | 1.40Å | 1.36Å | |
| C4 | F6 | sing | 1.40Å | 1.37Å | |
| C4 | F7 | sing | 1.40Å | 1.35Å | |
| N17 | HN17 | sing | 0.97Å | 1.00Å | |
| C18 | F19 | sing | 1.35Å | 1.32Å | |
| C25 | S26 | sing | 1.73Å | 1.69Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C28 | O29 | sing | 1.22Å | 1.24Å | |
| C28 | O30 | doub | 1.35Å | 1.35Å | |
| O29 | HO29 | sing | 4.91Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C12 | 121.3° | 120.2° |
| C2 | C1 | H1 | 119.3° | 119.9° |
| C1 | C2 | C8 | 117.1° | 120.0° |
| C1 | C2 | O3 | 126.4° | 120.0° |
| C12 | C1 | H1 | 119.3° | 119.9° |
| C1 | C12 | C11 | 120.6° | 120.2° |
| C1 | C12 | H12 | 119.7° | 119.9° |
| C8 | C2 | O3 | 116.5° | 120.0° |
| C2 | C8 | C9 | 121.9° | 119.8° |
| C2 | C8 | H8 | 119.1° | 120.1° |
| C2 | O3 | C4 | 113.2° | 106.8° |
| C9 | C8 | H8 | 119.0° | 120.0° |
| C8 | C9 | C10 | 123.9° | 120.1° |
| C8 | C9 | C11 | 118.0° | 119.8° |
| C10 | C9 | C11 | 118.1° | 120.1° |
| C9 | C10 | C13 | 122.0° | 120.0° |
| C9 | C10 | C20 | 120.1° | 120.0° |
| C9 | C11 | C12 | 121.0° | 120.0° |
| C9 | C11 | H11 | 119.5° | 120.0° |
| C13 | C10 | C20 | 117.9° | 119.9° |
| C10 | C13 | C14 | 120.8° | 120.0° |
| C10 | C13 | H13 | 119.6° | 120.0° |
| C10 | C20 | C18 | 121.1° | 120.0° |
| C10 | C20 | H20 | 119.4° | 120.0° |
| C12 | C11 | H11 | 119.5° | 119.9° |
| C11 | C12 | H12 | 119.7° | 119.9° |
| C14 | C13 | H13 | 119.6° | 120.0° |
| C13 | C14 | C16 | 120.3° | 120.0° |
| C13 | C14 | F15 | 118.2° | 120.0° |
| C16 | C14 | F15 | 121.5° | 120.0° |
| C14 | C16 | N17 | 121.1° | 120.0° |
| C14 | C16 | C18 | 119.5° | 120.1° |
| N17 | C16 | C18 | 119.4° | 119.9° |
| C16 | N17 | C21 | 124.4° | 120.1° |
| C16 | N17 | HN17 | 117.8° | 120.0° |
| C16 | C18 | C20 | 120.4° | 120.0° |
| C16 | C18 | F19 | 121.3° | 120.0° |
| C18 | C20 | H20 | 119.4° | 120.0° |
| C20 | C18 | F19 | 118.3° | 120.0° |
| C22 | C21 | N17 | 125.9° | 120.0° |
| C22 | C21 | O23 | 117.7° | 120.0° |
| C21 | C22 | C24 | 119.2° | 121.8° |
| C21 | C22 | C27 | 128.4° | 121.8° |
| N17 | C21 | O23 | 116.4° | 119.9° |
| C21 | N17 | HN17 | 117.8° | 119.9° |
| C24 | C22 | C27 | 112.4° | 116.4° |
| C22 | C24 | C25 | 115.4° | 119.3° |
| C22 | C24 | H24 | 122.3° | 120.4° |
| C22 | C27 | S26 | 106.4° | 101.9° |
| C22 | C27 | C28 | 132.7° | 129.0° |
| C25 | C24 | H24 | 122.2° | 120.3° |
| C24 | C25 | S26 | 106.2° | 103.6° |
| C24 | C25 | H25 | 126.9° | 128.2° |
| S26 | C27 | C28 | 120.9° | 129.1° |
| C27 | S26 | C25 | 99.6° | 98.9° |
| C27 | C28 | O29 | 123.8° | 120.0° |
| C27 | C28 | O30 | 118.7° | 120.0° |
| O3 | C4 | F5 | 112.2° | 109.5° |
| O3 | C4 | F6 | 111.5° | 109.5° |
| O3 | C4 | F7 | 107.9° | 109.5° |
| F5 | C4 | F6 | 108.6° | 109.5° |
| F5 | C4 | F7 | 108.2° | 109.5° |
| F6 | C4 | F7 | 108.3° | 109.5° |
| S26 | C25 | H25 | 126.9° | 128.2° |
| O29 | C28 | O30 | 117.6° | 120.0° |
| C28 | O29 | HO29 | 109.5° | 133.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C12 | H1 | 180.0° | 179.9° |
| C1 | C2 | C8 | O3 | 179.8° | 179.7° |
| C1 | C2 | C8 | C9 | 0.1° | 0.6° |
| C1 | C2 | C8 | H8 | 179.9° | 180.0° |
| C2 | C1 | C12 | C11 | 0.1° | 0.0° |
| C2 | C1 | C12 | H12 | 179.9° | 180.0° |
| C1 | C2 | O3 | C4 | 84.1° | 0.0° |
| C12 | C1 | C2 | C8 | 0.1° | 0.4° |
| C12 | C1 | C2 | O3 | 180.0° | 180.0° |
| C1 | C12 | C11 | C9 | 0.0° | 0.0° |
| C1 | C12 | C11 | H12 | 180.0° | 180.0° |
| C1 | C12 | C11 | H11 | 180.0° | 180.0° |
| H1 | C1 | C2 | C8 | 179.9° | 179.7° |
| H1 | C1 | C2 | O3 | 0.1° | 0.1° |
| H1 | C1 | C12 | C11 | 179.9° | 179.9° |
| H1 | C1 | C12 | H12 | 0.1° | 0.1° |
| C2 | C8 | C9 | H8 | 180.0° | 179.4° |
| C2 | C8 | C9 | C10 | 179.3° | 179.7° |
| C2 | C8 | C9 | C11 | 0.0° | 0.6° |
| C8 | C2 | O3 | C4 | 96.0° | 179.7° |
| O3 | C2 | C8 | C9 | 179.9° | 179.7° |
| O3 | C2 | C8 | H8 | 0.1° | 0.3° |
| C2 | O3 | C4 | F5 | 60.8° | 60.0° |
| C2 | O3 | C4 | F6 | 61.3° | 180.0° |
| C2 | O3 | C4 | F7 | 179.9° | 60.0° |
| C8 | C9 | C10 | C11 | 179.4° | 179.7° |
| C8 | C9 | C10 | C13 | 132.2° | 140.3° |
| C8 | C9 | C10 | C20 | 49.3° | 39.7° |
| C8 | C9 | C11 | C12 | 0.0° | 0.2° |
| C8 | C9 | C11 | H11 | 180.0° | 179.7° |
| H8 | C8 | C9 | C10 | 0.6° | 0.3° |
| H8 | C8 | C9 | C11 | 180.0° | 180.0° |
| C9 | C10 | C13 | C20 | 178.6° | 180.0° |
| C10 | C9 | C11 | C12 | 179.4° | 179.9° |
| C10 | C9 | C11 | H11 | 0.6° | 0.0° |
| C9 | C10 | C13 | C14 | 178.3° | 179.9° |
| C9 | C10 | C13 | H13 | 1.7° | 0.0° |
| C9 | C10 | C20 | C18 | 178.4° | 179.8° |
| C9 | C10 | C20 | H20 | 1.6° | 0.0° |
| C11 | C9 | C10 | C13 | 48.5° | 40.0° |
| C11 | C9 | C10 | C20 | 130.1° | 140.0° |
| C9 | C11 | C12 | H11 | 180.0° | 180.0° |
| C9 | C11 | C12 | H12 | 180.0° | 179.9° |
| C10 | C13 | C14 | H13 | 180.0° | 180.0° |
| C10 | C13 | C14 | C16 | 0.1° | 0.0° |
| C10 | C13 | C14 | F15 | 179.6° | 180.0° |
| C13 | C10 | C20 | C18 | 0.3° | 0.2° |
| C13 | C10 | C20 | H20 | 179.7° | 180.0° |
| C20 | C10 | C13 | C14 | 0.3° | 0.0° |
| C20 | C10 | C13 | H13 | 179.7° | 180.0° |
| C10 | C20 | C18 | C16 | 0.2° | 0.5° |
| C10 | C20 | C18 | H20 | 180.0° | 179.8° |
| C10 | C20 | C18 | F19 | 179.8° | 179.9° |
| H11 | C11 | C12 | H12 | 0.0° | 0.0° |
| C13 | C14 | C16 | F15 | 179.5° | 179.9° |
| C13 | C14 | C16 | N17 | 179.1° | 179.9° |
| C13 | C14 | C16 | C18 | 0.6° | 0.2° |
| H13 | C13 | C14 | C16 | 179.9° | 180.0° |
| H13 | C13 | C14 | F15 | 0.4° | 0.1° |
| C14 | C16 | N17 | C18 | 179.6° | 179.8° |
| C14 | C16 | C18 | C20 | 0.6° | 0.4° |
| C14 | C16 | N17 | C21 | 65.9° | 121.3° |
| C14 | C16 | N17 | HN17 | 114.1° | 58.6° |
| C14 | C16 | C18 | F19 | 179.8° | 180.0° |
| F15 | C14 | C16 | N17 | 0.4° | 0.0° |
| F15 | C14 | C16 | C18 | 179.9° | 179.8° |
| N17 | C16 | C18 | C20 | 179.0° | 179.8° |
| C16 | N17 | C21 | C22 | 179.9° | 174.3° |
| C16 | N17 | C21 | HN17 | 180.0° | 179.9° |
| C16 | N17 | C21 | O23 | 0.3° | 5.7° |
| N17 | C16 | C18 | F19 | 0.6° | 0.2° |
| C16 | C18 | C20 | F19 | 179.6° | 179.6° |
| C16 | C18 | C20 | H20 | 179.8° | 179.7° |
| C18 | C16 | N17 | C21 | 113.8° | 59.0° |
| C18 | C16 | N17 | HN17 | 66.2° | 121.2° |
| H20 | C20 | C18 | F19 | 0.2° | 0.1° |
| C22 | C21 | N17 | O23 | 179.6° | 180.0° |
| C21 | C22 | C24 | C27 | 179.9° | 179.5° |
| C21 | C22 | C24 | C25 | 180.0° | 180.0° |
| C21 | C22 | C24 | H24 | 0.0° | 0.3° |
| C21 | C22 | C27 | S26 | 179.9° | 179.9° |
| C21 | C22 | C27 | C28 | 0.0° | 0.2° |
| C22 | C21 | N17 | HN17 | 0.1° | 5.5° |
| N17 | C21 | C22 | C24 | 157.3° | 5.9° |
| N17 | C21 | C22 | C27 | 22.6° | 174.6° |
| O23 | C21 | C22 | C24 | 22.3° | 174.1° |
| O23 | C21 | C22 | C27 | 157.9° | 5.3° |
| O23 | C21 | N17 | HN17 | 179.7° | 174.4° |
| C22 | C24 | C25 | H24 | 180.0° | 179.7° |
| C24 | C22 | C27 | S26 | 0.0° | 0.4° |
| C24 | C22 | C27 | C28 | 179.9° | 179.7° |
| C22 | C24 | C25 | S26 | 0.1° | 0.3° |
| C22 | C24 | C25 | H25 | 179.9° | 179.8° |
| C27 | C22 | C24 | C25 | 0.1° | 0.5° |
| C27 | C22 | C24 | H24 | 179.9° | 179.8° |
| C22 | C27 | S26 | C28 | 179.9° | 179.8° |
| C22 | C27 | S26 | C25 | 0.0° | 0.2° |
| C22 | C27 | C28 | O29 | 14.2° | 5.9° |
| C22 | C27 | C28 | O30 | 165.5° | 174.0° |
| C24 | C25 | S26 | C27 | 0.1° | 0.0° |
| C24 | C25 | S26 | H25 | 180.0° | 179.9° |
| H24 | C24 | C25 | S26 | 179.9° | 180.0° |
| H24 | C24 | C25 | H25 | 0.1° | 0.1° |
| C27 | S26 | C25 | H25 | 179.9° | 179.9° |
| S26 | C27 | C28 | O29 | 165.9° | 174.3° |
| S26 | C27 | C28 | O30 | 14.3° | 5.7° |
| C28 | C27 | S26 | C25 | 179.9° | 180.0° |
| C27 | C28 | O29 | O30 | 179.8° | 179.9° |
| C27 | C28 | O29 | HO29 | 179.8° | 6.4° |
| O3 | C4 | F5 | F6 | 123.7° | 120.0° |
| O3 | C4 | F5 | F7 | 118.9° | 120.0° |
| O3 | C4 | F6 | F7 | 118.6° | 120.0° |
| F5 | C4 | F6 | F7 | 117.3° | 120.0° |
| O30 | C28 | O29 | HO29 | 0.0° | 173.5° |
