ILB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.44Å | Aromatic |
| C1 | C7 | sing | 1.38Å | 1.43Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | C3 | sing | 1.39Å | 1.48Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | doub | 1.39Å | 1.49Å | Aromatic |
| C3 | O26 | sing | 1.36Å | 1.39Å | |
| C7 | C5 | doub | 1.39Å | 1.50Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C9 | doub | 1.38Å | 1.44Å | Aromatic |
| C8 | C6 | sing | 1.39Å | 1.49Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | C11 | sing | 1.39Å | 1.48Å | Aromatic |
| C9 | F10 | sing | 1.35Å | 1.31Å | |
| C11 | C13 | doub | 1.39Å | 1.47Å | Aromatic |
| C11 | N12 | sing | 1.40Å | 1.40Å | |
| C13 | C15 | sing | 1.38Å | 1.45Å | Aromatic |
| C13 | F14 | sing | 1.35Å | 1.31Å | |
| C15 | C6 | doub | 1.39Å | 1.49Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | N12 | sing | 1.35Å | 1.42Å | |
| C16 | C17 | sing | 1.48Å | 1.47Å | |
| C16 | O18 | doub | 1.22Å | 1.25Å | |
| C19 | C20 | sing | 1.51Å | 1.49Å | |
| C19 | C17 | doub | 1.34Å | 1.37Å | |
| C19 | C23 | sing | 1.47Å | 1.50Å | |
| C20 | C21 | sing | 1.55Å | 1.53Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C21 | C22 | sing | 1.55Å | 1.53Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C22 | C17 | sing | 1.51Å | 1.49Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C27 | O26 | sing | 1.43Å | 1.49Å | |
| C27 | F28 | sing | 1.40Å | 1.32Å | |
| C27 | F29 | sing | 1.40Å | 1.32Å | |
| C27 | F30 | sing | 1.40Å | 1.32Å | |
| C4 | C5 | sing | 1.39Å | 1.48Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | sing | 1.48Å | 1.44Å | Aromatic |
| N12 | HN12 | sing | 0.97Å | 1.00Å | |
| C23 | O24 | sing | 1.35Å | 1.25Å | |
| C23 | O25 | doub | 1.21Å | 1.35Å | |
| O24 | HO24 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C7 | 119.7° | 120.2° |
| C2 | C1 | H1 | 120.2° | 119.9° |
| C1 | C2 | C3 | 120.7° | 120.2° |
| C1 | C2 | H2 | 119.6° | 119.9° |
| C7 | C1 | H1 | 120.1° | 119.9° |
| C1 | C7 | C5 | 122.3° | 120.0° |
| C1 | C7 | H7 | 118.8° | 120.0° |
| C3 | C2 | H2 | 119.7° | 119.9° |
| C2 | C3 | C4 | 120.2° | 120.0° |
| C2 | C3 | O26 | 118.1° | 120.0° |
| C4 | C3 | O26 | 121.6° | 120.0° |
| C3 | C4 | C5 | 118.7° | 119.8° |
| C3 | C4 | H4 | 120.7° | 120.1° |
| C3 | O26 | C27 | 115.8° | 106.8° |
| C5 | C7 | H7 | 118.8° | 120.0° |
| C7 | C5 | C4 | 118.3° | 119.8° |
| C7 | C5 | C6 | 114.7° | 120.1° |
| C9 | C8 | C6 | 120.4° | 120.0° |
| C9 | C8 | H8 | 119.8° | 120.0° |
| C8 | C9 | C11 | 120.9° | 120.0° |
| C8 | C9 | F10 | 119.6° | 120.0° |
| C6 | C8 | H8 | 119.8° | 120.0° |
| C8 | C6 | C15 | 118.5° | 119.9° |
| C8 | C6 | C5 | 120.5° | 120.0° |
| C11 | C9 | F10 | 119.6° | 120.0° |
| C9 | C11 | C13 | 119.1° | 120.0° |
| C9 | C11 | N12 | 119.2° | 120.0° |
| C13 | C11 | N12 | 121.7° | 120.0° |
| C11 | C13 | C15 | 120.7° | 120.0° |
| C11 | C13 | F14 | 121.2° | 120.0° |
| C11 | N12 | C16 | 133.0° | 120.0° |
| C11 | N12 | HN12 | 113.5° | 120.0° |
| C15 | C13 | F14 | 118.1° | 120.0° |
| C13 | C15 | C6 | 120.5° | 120.0° |
| C13 | C15 | H15 | 119.8° | 120.0° |
| C6 | C15 | H15 | 119.8° | 120.0° |
| C15 | C6 | C5 | 121.0° | 120.1° |
| N12 | C16 | C17 | 124.1° | 120.0° |
| N12 | C16 | O18 | 118.0° | 120.0° |
| C16 | N12 | HN12 | 113.5° | 120.0° |
| C17 | C16 | O18 | 117.8° | 120.0° |
| C16 | C17 | C19 | 129.4° | 124.7° |
| C16 | C17 | C22 | 120.0° | 124.7° |
| C20 | C19 | C17 | 109.2° | 110.5° |
| C20 | C19 | C23 | 119.1° | 124.8° |
| C19 | C20 | C21 | 104.3° | 104.8° |
| C19 | C20 | H201 | 112.4° | 110.7° |
| C19 | C20 | H202 | 111.3° | 110.1° |
| C17 | C19 | C23 | 131.7° | 124.7° |
| C19 | C17 | C22 | 110.6° | 110.5° |
| C19 | C23 | O24 | 124.3° | 120.0° |
| C19 | C23 | O25 | 119.7° | 120.0° |
| C21 | C20 | H201 | 112.3° | 110.4° |
| C21 | C20 | H202 | 111.2° | 110.3° |
| C20 | C21 | C22 | 102.4° | 101.8° |
| C20 | C21 | H211 | 113.4° | 111.2° |
| C20 | C21 | H212 | 111.9° | 110.9° |
| H201 | C20 | H202 | 105.5° | 110.4° |
| C22 | C21 | H211 | 113.4° | 110.9° |
| C22 | C21 | H212 | 111.9° | 110.9° |
| C21 | C22 | C17 | 103.5° | 104.9° |
| C21 | C22 | H221 | 112.8° | 110.3° |
| C21 | C22 | H222 | 111.5° | 110.3° |
| H211 | C21 | H212 | 104.2° | 110.9° |
| C17 | C22 | H221 | 112.8° | 110.4° |
| C17 | C22 | H222 | 111.5° | 110.4° |
| H221 | C22 | H222 | 105.0° | 110.4° |
| O26 | C27 | F28 | 114.0° | 109.5° |
| O26 | C27 | F29 | 107.2° | 109.4° |
| O26 | C27 | F30 | 109.3° | 109.5° |
| F28 | C27 | F29 | 109.9° | 109.4° |
| F28 | C27 | F30 | 107.8° | 109.5° |
| F29 | C27 | F30 | 108.6° | 109.5° |
| C5 | C4 | H4 | 120.6° | 120.1° |
| C4 | C5 | C6 | 126.9° | 120.1° |
| O24 | C23 | O25 | 115.9° | 120.0° |
| C23 | O24 | HO24 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C7 | H1 | 180.0° | 179.9° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.0° | 0.3° |
| C1 | C2 | C3 | O26 | 179.8° | 180.0° |
| C2 | C1 | C7 | C5 | 0.2° | 0.0° |
| C2 | C1 | C7 | H7 | 179.8° | 179.9° |
| C7 | C1 | C2 | C3 | 0.1° | 0.0° |
| C7 | C1 | C2 | H2 | 179.9° | 180.0° |
| C1 | C7 | C5 | H7 | 180.0° | 180.0° |
| C1 | C7 | C5 | C4 | 0.2° | 0.2° |
| C1 | C7 | C5 | C6 | 179.2° | 180.0° |
| H1 | C1 | C2 | C3 | 179.9° | 179.9° |
| H1 | C1 | C2 | H2 | 0.1° | 0.1° |
| H1 | C1 | C7 | C5 | 179.8° | 179.9° |
| H1 | C1 | C7 | H7 | 0.2° | 0.0° |
| C2 | C3 | C4 | O26 | 179.8° | 179.7° |
| C2 | C3 | O26 | C27 | 85.4° | 0.0° |
| C2 | C3 | C4 | C5 | 0.0° | 0.5° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| H2 | C2 | C3 | C4 | 180.0° | 179.7° |
| H2 | C2 | C3 | O26 | 0.2° | 0.0° |
| C3 | C4 | C5 | C7 | 0.1° | 0.5° |
| C4 | C3 | O26 | C27 | 94.4° | 179.7° |
| C3 | C4 | C5 | H4 | 180.0° | 179.5° |
| C3 | C4 | C5 | C6 | 179.0° | 179.7° |
| C3 | O26 | C27 | F28 | 57.7° | 60.0° |
| C3 | O26 | C27 | F29 | 179.4° | 180.0° |
| C3 | O26 | C27 | F30 | 63.0° | 60.0° |
| O26 | C3 | C4 | C5 | 179.8° | 179.7° |
| O26 | C3 | C4 | H4 | 0.2° | 0.2° |
| C7 | C5 | C6 | C8 | 48.7° | 140.0° |
| C7 | C5 | C6 | C15 | 129.7° | 40.0° |
| C7 | C5 | C4 | C6 | 178.9° | 179.8° |
| C7 | C5 | C4 | H4 | 179.9° | 180.0° |
| H7 | C7 | C5 | C4 | 179.8° | 179.8° |
| H7 | C7 | C5 | C6 | 0.8° | 0.0° |
| C9 | C8 | C6 | H8 | 180.0° | 179.8° |
| C8 | C9 | C11 | F10 | 179.4° | 179.5° |
| C8 | C9 | C11 | C13 | 0.8° | 0.5° |
| C8 | C9 | C11 | N12 | 178.3° | 179.8° |
| C9 | C8 | C6 | C15 | 0.5° | 0.3° |
| C9 | C8 | C6 | C5 | 177.9° | 179.8° |
| C6 | C8 | C9 | C11 | 0.1° | 0.5° |
| C6 | C8 | C9 | F10 | 179.5° | 180.0° |
| C8 | C6 | C15 | C13 | 0.5° | 0.0° |
| C8 | C6 | C15 | C5 | 178.4° | 180.0° |
| C8 | C6 | C15 | H15 | 179.5° | 180.0° |
| C8 | C6 | C5 | C4 | 132.4° | 39.7° |
| H8 | C8 | C9 | C11 | 179.9° | 179.7° |
| H8 | C8 | C9 | F10 | 0.5° | 0.2° |
| H8 | C8 | C6 | C15 | 179.5° | 179.9° |
| H8 | C8 | C6 | C5 | 2.1° | 0.0° |
| C9 | C11 | C13 | N12 | 179.1° | 179.7° |
| C9 | C11 | C13 | C15 | 0.8° | 0.2° |
| C9 | C11 | C13 | F14 | 179.9° | 179.7° |
| C9 | C11 | N12 | C16 | 65.1° | 137.3° |
| C9 | C11 | N12 | HN12 | 114.9° | 42.6° |
| F10 | C9 | C11 | C13 | 179.8° | 180.0° |
| F10 | C9 | C11 | N12 | 1.0° | 0.2° |
| C11 | C13 | C15 | F14 | 179.3° | 180.0° |
| C11 | C13 | C15 | C6 | 0.1° | 0.0° |
| C11 | C13 | C15 | H15 | 179.9° | 180.0° |
| C13 | C11 | N12 | C16 | 114.1° | 42.9° |
| C13 | C11 | N12 | HN12 | 65.9° | 137.1° |
| N12 | C11 | C13 | C15 | 178.3° | 180.0° |
| N12 | C11 | C13 | F14 | 1.0° | 0.0° |
| C11 | N12 | C16 | HN12 | 180.0° | 180.0° |
| C11 | N12 | C16 | C17 | 179.3° | 173.9° |
| C11 | N12 | C16 | O18 | 0.3° | 6.0° |
| C13 | C15 | C6 | H15 | 180.0° | 180.0° |
| C13 | C15 | C6 | C5 | 177.9° | 180.0° |
| F14 | C13 | C15 | C6 | 179.5° | 179.9° |
| F14 | C13 | C15 | H15 | 0.6° | 0.0° |
| C15 | C6 | C5 | C4 | 49.2° | 140.2° |
| H15 | C15 | C6 | C5 | 2.2° | 0.0° |
| N12 | C16 | C17 | O18 | 179.7° | 179.9° |
| N12 | C16 | C17 | C19 | 20.5° | 174.6° |
| N12 | C16 | C17 | C22 | 159.8° | 5.4° |
| C16 | C17 | C19 | C20 | 179.8° | 179.7° |
| C16 | C17 | C19 | C22 | 179.7° | 180.0° |
| C16 | C17 | C19 | C23 | 0.2° | 0.1° |
| C16 | C17 | C22 | C21 | 160.4° | 163.3° |
| C16 | C17 | C22 | H221 | 38.2° | 44.5° |
| C16 | C17 | C22 | H222 | 79.6° | 77.9° |
| C17 | C16 | N12 | HN12 | 0.7° | 6.1° |
| O18 | C16 | C17 | C19 | 159.1° | 5.4° |
| O18 | C16 | C17 | C22 | 20.5° | 174.6° |
| O18 | C16 | N12 | HN12 | 179.7° | 174.0° |
| C20 | C19 | C17 | C23 | 180.0° | 179.7° |
| C19 | C20 | C21 | H201 | 122.0° | 119.2° |
| C19 | C20 | C21 | H202 | 120.0° | 118.5° |
| C19 | C20 | H201 | H202 | 121.4° | 122.2° |
| C19 | C20 | C21 | C22 | 30.1° | 25.6° |
| C19 | C20 | C21 | H211 | 92.5° | 92.5° |
| C19 | C20 | C21 | H212 | 150.1° | 143.6° |
| C20 | C19 | C17 | C22 | 0.1° | 0.3° |
| C20 | C19 | C23 | O24 | 179.9° | 98.7° |
| C20 | C19 | C23 | O25 | 0.0° | 81.2° |
| C17 | C19 | C20 | C21 | 19.5° | 17.1° |
| C17 | C19 | C20 | H201 | 141.4° | 101.9° |
| C17 | C19 | C20 | H202 | 100.5° | 135.7° |
| C19 | C17 | C22 | C21 | 19.3° | 16.7° |
| C19 | C17 | C22 | H221 | 141.5° | 135.5° |
| C19 | C17 | C22 | H222 | 100.6° | 102.1° |
| C17 | C19 | C23 | O24 | 0.1° | 81.6° |
| C17 | C19 | C23 | O25 | 180.0° | 98.5° |
| C23 | C19 | C20 | C21 | 160.5° | 163.2° |
| C23 | C19 | C20 | H201 | 38.6° | 77.8° |
| C23 | C19 | C20 | H202 | 79.5° | 44.6° |
| C23 | C19 | C17 | C22 | 179.9° | 179.9° |
| C19 | C23 | O24 | O25 | 179.9° | 179.9° |
| C19 | C23 | O24 | HO24 | 179.9° | 179.9° |
| C21 | C20 | H201 | H202 | 121.4° | 122.2° |
| C20 | C21 | C22 | H211 | 122.5° | 118.3° |
| C20 | C21 | C22 | H212 | 120.0° | 118.0° |
| C20 | C21 | H211 | H212 | 121.9° | 123.8° |
| C20 | C21 | C22 | C17 | 29.8° | 25.5° |
| C20 | C21 | C22 | H221 | 152.0° | 144.4° |
| C20 | C21 | C22 | H222 | 90.2° | 93.4° |
| H201 | C20 | C21 | C22 | 152.0° | 93.6° |
| H201 | C20 | C21 | H211 | 29.5° | 148.2° |
| H201 | C20 | C21 | H212 | 87.9° | 24.4° |
| H202 | C20 | C21 | C22 | 89.9° | 144.2° |
| H202 | C20 | C21 | H211 | 147.5° | 26.0° |
| H202 | C20 | C21 | H212 | 30.1° | 97.8° |
| C22 | C21 | H211 | H212 | 121.9° | 123.7° |
| C21 | C22 | C17 | H221 | 122.2° | 118.8° |
| C21 | C22 | C17 | H222 | 120.0° | 118.8° |
| C21 | C22 | H221 | H222 | 121.6° | 122.2° |
| H211 | C21 | C22 | C17 | 92.8° | 92.8° |
| H211 | C21 | C22 | H221 | 29.4° | 26.0° |
| H211 | C21 | C22 | H222 | 147.2° | 148.3° |
| H212 | C21 | C22 | C17 | 149.7° | 143.5° |
| H212 | C21 | C22 | H221 | 88.1° | 97.7° |
| H212 | C21 | C22 | H222 | 29.7° | 24.6° |
| C17 | C22 | H221 | H222 | 121.6° | 122.3° |
| O26 | C27 | F28 | F29 | 120.3° | 119.9° |
| O26 | C27 | F28 | F30 | 121.6° | 120.0° |
| O26 | C27 | F29 | F30 | 118.0° | 120.0° |
| F28 | C27 | F29 | F30 | 117.6° | 120.0° |
| H4 | C4 | C5 | C6 | 1.1° | 0.2° |
| O25 | C23 | O24 | HO24 | 0.0° | 0.0° |
