ILH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | sing | 1.22Å | 1.22Å | |
| O1 | HO1 | sing | 5.45Å | 0.95Å | |
| C1 | O2 | doub | 1.35Å | 1.37Å | |
| C1 | C2 | sing | 1.47Å | 1.47Å | |
| C2 | C3 | doub | 1.36Å | 1.33Å | |
| C2 | C6 | sing | 1.51Å | 1.49Å | |
| C3 | C4 | sing | 1.46Å | 1.49Å | |
| C3 | C7 | sing | 1.48Å | 1.46Å | |
| C4 | C5 | doub | 1.33Å | 1.51Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C7 | O3 | doub | 1.21Å | 1.23Å | |
| C7 | N1 | sing | 1.35Å | 1.42Å | |
| N1 | C8 | sing | 1.40Å | 1.41Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C8 | C9 | sing | 1.39Å | 1.44Å | Aromatic |
| C8 | C13 | doub | 1.39Å | 1.44Å | Aromatic |
| C9 | F1 | sing | 1.35Å | 1.32Å | |
| C9 | C10 | doub | 1.38Å | 1.43Å | Aromatic |
| C10 | F2 | sing | 1.35Å | 1.33Å | |
| C10 | C11 | sing | 1.40Å | 1.45Å | Aromatic |
| C11 | C12 | doub | 1.40Å | 1.46Å | Aromatic |
| C11 | C14 | sing | 1.48Å | 1.45Å | Aromatic |
| C12 | F3 | sing | 1.35Å | 1.33Å | |
| C12 | C13 | sing | 1.38Å | 1.43Å | Aromatic |
| C13 | F4 | sing | 1.35Å | 1.32Å | |
| C14 | C15 | doub | 1.39Å | 1.44Å | Aromatic |
| C14 | C20 | sing | 1.39Å | 1.45Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.44Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | O4 | sing | 1.36Å | 1.39Å | |
| C16 | C18 | doub | 1.39Å | 1.44Å | Aromatic |
| O4 | C17 | sing | 1.43Å | 1.46Å | |
| C17 | F5 | sing | 1.40Å | 1.37Å | |
| C17 | F6 | sing | 1.40Å | 1.35Å | |
| C17 | F7 | sing | 1.40Å | 1.36Å | |
| C18 | C19 | sing | 1.38Å | 1.42Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | C20 | doub | 1.38Å | 1.42Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O1 | HO1 | 109.5° | 130.8° |
| O1 | C1 | O2 | 117.3° | 120.0° |
| O1 | C1 | C2 | 120.7° | 120.0° |
| O2 | C1 | C2 | 122.0° | 120.0° |
| C1 | C2 | C3 | 129.9° | 126.7° |
| C1 | C2 | C6 | 119.1° | 126.8° |
| C3 | C2 | C6 | 111.0° | 106.5° |
| C2 | C3 | C4 | 111.2° | 110.0° |
| C2 | C3 | C7 | 130.1° | 125.0° |
| C2 | C6 | C5 | 106.3° | 105.3° |
| C2 | C6 | H61 | 110.5° | 110.6° |
| C2 | C6 | H62 | 111.2° | 110.0° |
| C4 | C3 | C7 | 118.6° | 125.0° |
| C3 | C4 | C5 | 106.1° | 110.8° |
| C3 | C4 | H4 | 127.0° | 124.6° |
| C3 | C7 | O3 | 118.4° | 120.0° |
| C3 | C7 | N1 | 122.1° | 120.0° |
| C5 | C4 | H4 | 126.9° | 124.6° |
| C4 | C5 | C6 | 105.4° | 107.4° |
| C4 | C5 | H5 | 127.3° | 126.3° |
| C6 | C5 | H5 | 127.3° | 126.3° |
| C5 | C6 | H61 | 110.6° | 110.3° |
| C5 | C6 | H62 | 111.3° | 110.3° |
| H61 | C6 | H62 | 107.0° | 110.4° |
| O3 | C7 | N1 | 119.5° | 120.0° |
| C7 | N1 | C8 | 126.9° | 120.1° |
| C7 | N1 | HN1 | 116.6° | 119.9° |
| C8 | N1 | HN1 | 116.6° | 120.0° |
| N1 | C8 | C9 | 119.1° | 119.9° |
| N1 | C8 | C13 | 122.0° | 119.9° |
| C9 | C8 | C13 | 118.9° | 120.2° |
| C8 | C9 | F1 | 120.7° | 120.0° |
| C8 | C9 | C10 | 120.8° | 120.0° |
| C8 | C13 | C12 | 120.8° | 120.0° |
| C8 | C13 | F4 | 120.8° | 120.0° |
| F1 | C9 | C10 | 118.4° | 120.0° |
| C9 | C10 | F2 | 118.0° | 120.0° |
| C9 | C10 | C11 | 120.6° | 120.0° |
| F2 | C10 | C11 | 121.4° | 120.0° |
| C10 | C11 | C12 | 118.0° | 119.9° |
| C10 | C11 | C14 | 120.5° | 120.1° |
| C12 | C11 | C14 | 121.5° | 120.1° |
| C11 | C12 | F3 | 121.4° | 120.1° |
| C11 | C12 | C13 | 120.7° | 119.9° |
| C11 | C14 | C15 | 123.2° | 120.1° |
| C11 | C14 | C20 | 118.3° | 120.1° |
| F3 | C12 | C13 | 117.9° | 120.0° |
| C12 | C13 | F4 | 118.3° | 119.9° |
| C15 | C14 | C20 | 118.5° | 119.8° |
| C14 | C15 | C16 | 120.2° | 119.8° |
| C14 | C15 | H15 | 119.9° | 120.1° |
| C14 | C20 | C19 | 121.4° | 120.0° |
| C14 | C20 | H20 | 119.3° | 120.0° |
| C16 | C15 | H15 | 119.9° | 120.1° |
| C15 | C16 | O4 | 120.0° | 120.0° |
| C15 | C16 | C18 | 119.9° | 120.0° |
| O4 | C16 | C18 | 120.1° | 120.0° |
| C16 | O4 | C17 | 112.7° | 106.8° |
| C16 | C18 | C19 | 120.3° | 120.2° |
| C16 | C18 | H18 | 119.8° | 119.9° |
| O4 | C17 | F5 | 112.1° | 109.5° |
| O4 | C17 | F6 | 108.1° | 109.5° |
| O4 | C17 | F7 | 111.9° | 109.4° |
| F5 | C17 | F6 | 108.5° | 109.5° |
| F5 | C17 | F7 | 109.1° | 109.5° |
| F6 | C17 | F7 | 107.1° | 109.5° |
| C19 | C18 | H18 | 119.9° | 119.9° |
| C18 | C19 | C20 | 119.8° | 120.2° |
| C18 | C19 | H19 | 120.1° | 120.0° |
| C20 | C19 | H19 | 120.1° | 119.8° |
| C19 | C20 | H20 | 119.3° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O2 | C2 | 179.9° | 179.9° |
| O1 | C1 | C2 | C3 | 165.2° | 5.8° |
| O1 | C1 | C2 | C6 | 14.8° | 173.9° |
| HO1 | O1 | C1 | O2 | 0.0° | 159.9° |
| HO1 | O1 | C1 | C2 | 179.9° | 20.0° |
| O2 | C1 | C2 | C3 | 14.9° | 174.1° |
| O2 | C1 | C2 | C6 | 165.1° | 6.2° |
| C1 | C2 | C3 | C6 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 179.8° | 179.9° |
| C1 | C2 | C3 | C7 | 0.0° | 0.1° |
| C1 | C2 | C6 | C5 | 180.0° | 179.9° |
| C1 | C2 | C6 | H61 | 60.0° | 61.0° |
| C1 | C2 | C6 | H62 | 58.7° | 61.1° |
| C2 | C3 | C4 | C7 | 179.9° | 180.0° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C2 | C3 | C4 | H4 | 179.8° | 180.0° |
| C3 | C2 | C6 | C5 | 0.0° | 0.4° |
| C3 | C2 | C6 | H61 | 120.0° | 118.7° |
| C3 | C2 | C6 | H62 | 121.2° | 119.2° |
| C2 | C3 | C7 | O3 | 159.2° | 5.8° |
| C2 | C3 | C7 | N1 | 21.0° | 174.1° |
| C6 | C2 | C3 | C4 | 0.1° | 0.2° |
| C6 | C2 | C3 | C7 | 180.0° | 179.8° |
| C2 | C6 | C5 | C4 | 0.1° | 0.4° |
| C2 | C6 | C5 | H61 | 120.0° | 119.3° |
| C2 | C6 | C5 | H62 | 121.2° | 118.6° |
| C2 | C6 | C5 | H5 | 179.9° | 179.9° |
| C2 | C6 | H61 | H62 | 121.3° | 121.9° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.2° |
| C3 | C4 | C5 | H5 | 179.8° | 180.0° |
| C4 | C3 | C7 | O3 | 20.6° | 174.2° |
| C4 | C3 | C7 | N1 | 159.2° | 5.9° |
| C7 | C3 | C4 | C5 | 179.9° | 180.0° |
| C7 | C3 | C4 | H4 | 0.0° | 0.0° |
| C3 | C7 | O3 | N1 | 179.8° | 179.9° |
| C3 | C7 | N1 | C8 | 179.8° | 173.8° |
| C3 | C7 | N1 | HN1 | 0.2° | 6.2° |
| C4 | C5 | C6 | H5 | 180.0° | 179.8° |
| C4 | C5 | C6 | H61 | 120.1° | 118.9° |
| C4 | C5 | C6 | H62 | 121.1° | 119.0° |
| H4 | C4 | C5 | C6 | 179.8° | 179.8° |
| H4 | C4 | C5 | H5 | 0.2° | 0.0° |
| C5 | C6 | H61 | H62 | 121.3° | 122.1° |
| H5 | C5 | C6 | H61 | 59.9° | 60.9° |
| H5 | C5 | C6 | H62 | 58.9° | 61.3° |
| O3 | C7 | N1 | C8 | 0.4° | 6.1° |
| O3 | C7 | N1 | HN1 | 179.6° | 173.9° |
| C7 | N1 | C8 | HN1 | 180.0° | 180.0° |
| C7 | N1 | C8 | C9 | 115.1° | 42.7° |
| C7 | N1 | C8 | C13 | 64.0° | 137.5° |
| N1 | C8 | C9 | C13 | 179.1° | 179.8° |
| N1 | C8 | C9 | F1 | 0.9° | 0.1° |
| N1 | C8 | C9 | C10 | 178.4° | 180.0° |
| N1 | C8 | C13 | C12 | 178.5° | 179.7° |
| N1 | C8 | C13 | F4 | 0.7° | 0.2° |
| HN1 | N1 | C8 | C9 | 65.0° | 137.3° |
| HN1 | N1 | C8 | C13 | 116.0° | 42.5° |
| C8 | C9 | F1 | C10 | 179.3° | 180.0° |
| C8 | C9 | C10 | F2 | 179.3° | 180.0° |
| C8 | C9 | C10 | C11 | 0.1° | 0.0° |
| C9 | C8 | C13 | C12 | 0.6° | 0.5° |
| C9 | C8 | C13 | F4 | 179.8° | 180.0° |
| C13 | C8 | C9 | F1 | 180.0° | 179.7° |
| C13 | C8 | C9 | C10 | 0.7° | 0.2° |
| C8 | C13 | C12 | C11 | 0.3° | 0.5° |
| C8 | C13 | C12 | F3 | 179.6° | 179.7° |
| C8 | C13 | C12 | F4 | 179.3° | 179.5° |
| F1 | C9 | C10 | F2 | 0.0° | 0.0° |
| F1 | C9 | C10 | C11 | 179.4° | 180.0° |
| C9 | C10 | F2 | C11 | 179.4° | 180.0° |
| C9 | C10 | C11 | C12 | 0.8° | 0.1° |
| C9 | C10 | C11 | C14 | 178.4° | 180.0° |
| F2 | C10 | C11 | C12 | 179.9° | 179.9° |
| F2 | C10 | C11 | C14 | 1.0° | 0.0° |
| C10 | C11 | C12 | C14 | 179.1° | 179.9° |
| C10 | C11 | C12 | F3 | 179.8° | 180.0° |
| C10 | C11 | C12 | C13 | 0.9° | 0.2° |
| C10 | C11 | C14 | C15 | 56.3° | 115.3° |
| C10 | C11 | C14 | C20 | 122.4° | 64.9° |
| C11 | C12 | F3 | C13 | 179.3° | 179.8° |
| C11 | C12 | C13 | F4 | 179.0° | 180.0° |
| C12 | C11 | C14 | C15 | 124.6° | 64.7° |
| C12 | C11 | C14 | C20 | 56.7° | 115.0° |
| C14 | C11 | C12 | F3 | 1.1° | 0.1° |
| C14 | C11 | C12 | C13 | 178.2° | 179.7° |
| C11 | C14 | C15 | C20 | 178.7° | 179.7° |
| C11 | C14 | C15 | C16 | 178.7° | 179.7° |
| C11 | C14 | C15 | H15 | 1.3° | 0.3° |
| C11 | C14 | C20 | C19 | 179.1° | 180.0° |
| C11 | C14 | C20 | H20 | 0.9° | 0.0° |
| F3 | C12 | C13 | F4 | 0.3° | 0.2° |
| C14 | C15 | C16 | H15 | 180.0° | 179.4° |
| C14 | C15 | C16 | O4 | 179.7° | 179.7° |
| C14 | C15 | C16 | C18 | 0.2° | 0.6° |
| C15 | C14 | C20 | C19 | 0.4° | 0.2° |
| C15 | C14 | C20 | H20 | 179.6° | 179.7° |
| C20 | C14 | C15 | C16 | 0.1° | 0.6° |
| C20 | C14 | C15 | H15 | 179.9° | 180.0° |
| C14 | C20 | C19 | C18 | 0.4° | 0.1° |
| C14 | C20 | C19 | H20 | 180.0° | 180.0° |
| C14 | C20 | C19 | H19 | 179.6° | 180.0° |
| C15 | C16 | O4 | C18 | 179.9° | 179.7° |
| C15 | C16 | O4 | C17 | 94.7° | 179.7° |
| C15 | C16 | C18 | C19 | 0.2° | 0.3° |
| C15 | C16 | C18 | H18 | 179.8° | 179.7° |
| H15 | C15 | C16 | O4 | 0.3° | 0.3° |
| H15 | C15 | C16 | C18 | 179.8° | 180.0° |
| C16 | O4 | C17 | F5 | 60.3° | 60.0° |
| C16 | O4 | C17 | F6 | 179.8° | 180.0° |
| C16 | O4 | C17 | F7 | 62.6° | 60.1° |
| O4 | C16 | C18 | C19 | 179.7° | 180.0° |
| O4 | C16 | C18 | H18 | 0.3° | 0.0° |
| C18 | C16 | O4 | C17 | 85.2° | 0.0° |
| C16 | C18 | C19 | H18 | 180.0° | 180.0° |
| C16 | C18 | C19 | C20 | 0.1° | 0.0° |
| C16 | C18 | C19 | H19 | 179.9° | 179.9° |
| O4 | C17 | F5 | F6 | 119.3° | 120.0° |
| O4 | C17 | F5 | F7 | 124.4° | 120.0° |
| O4 | C17 | F6 | F7 | 120.7° | 119.9° |
| F5 | C17 | F6 | F7 | 117.6° | 120.0° |
| C18 | C19 | C20 | H19 | 180.0° | 179.9° |
| C18 | C19 | C20 | H20 | 179.6° | 180.0° |
| H18 | C18 | C19 | C20 | 179.9° | 180.0° |
| H18 | C18 | C19 | H19 | 0.1° | 0.1° |
| H19 | C19 | C20 | H20 | 0.4° | 0.1° |
