LIE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | N2 | sing | 1.32Å | 1.33Å | Aromatic |
| C5 | N4 | doub | 1.32Å | 1.34Å | Aromatic |
| C5 | O9 | sing | 1.36Å | 1.37Å | |
| C6 | C3 | sing | 1.41Å | 1.36Å | Aromatic |
| C6 | N8 | sing | 1.38Å | 1.32Å | Aromatic |
| C6 | N2 | doub | 1.33Å | 1.36Å | Aromatic |
| C7 | C26 | sing | 1.53Å | 1.54Å | |
| C7 | N8 | sing | 1.47Å | 1.51Å | |
| C7 | C25 | sing | 1.53Å | 1.53Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | N12 | sing | 1.38Å | 1.31Å | |
| C10 | N11 | doub | 1.31Å | 1.37Å | Aromatic |
| C10 | N8 | sing | 1.37Å | 1.32Å | Aromatic |
| N12 | C34 | sing | 1.40Å | 1.37Å | |
| N12 | HN12 | sing | 0.97Å | 1.00Å | |
| C13 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | O9 | sing | 1.36Å | 1.39Å | |
| C13 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | F19 | sing | 1.35Å | 1.35Å | |
| C15 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C26 | H263 | sing | 1.09Å | 1.10Å | |
| F40 | C36 | sing | 1.35Å | 1.33Å | |
| C36 | C39 | doub | 1.38Å | 1.36Å | Aromatic |
| C36 | C34 | sing | 1.39Å | 1.36Å | Aromatic |
| C39 | C35 | sing | 1.38Å | 1.38Å | Aromatic |
| C39 | H39 | sing | 1.08Å | 1.08Å | |
| C35 | C38 | doub | 1.38Å | 1.38Å | Aromatic |
| C35 | H35 | sing | 1.08Å | 1.08Å | |
| C38 | C37 | sing | 1.38Å | 1.38Å | Aromatic |
| C38 | H38 | sing | 1.08Å | 1.08Å | |
| C37 | C34 | doub | 1.39Å | 1.36Å | Aromatic |
| C37 | H37 | sing | 1.08Å | 1.08Å | |
| N11 | C3 | sing | 1.36Å | 1.35Å | Aromatic |
| C3 | C1 | doub | 1.39Å | 1.37Å | Aromatic |
| C1 | N4 | sing | 1.32Å | 1.33Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C25 | H253 | sing | 1.09Å | 1.10Å | |
| C18 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | F20 | sing | 1.35Å | 1.33Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C5 | N4 | 119.8° | 122.2° |
| N2 | C5 | O9 | 121.2° | 118.9° |
| C5 | N2 | C6 | 118.7° | 120.4° |
| N4 | C5 | O9 | 119.0° | 118.9° |
| C5 | N4 | C1 | 123.8° | 121.3° |
| C5 | O9 | C13 | 120.3° | 106.8° |
| C3 | C6 | N8 | 110.8° | 106.1° |
| C3 | C6 | N2 | 121.0° | 119.1° |
| C6 | C3 | N11 | 112.0° | 107.2° |
| C6 | C3 | C1 | 119.5° | 118.4° |
| N8 | C6 | N2 | 128.2° | 134.8° |
| C6 | N8 | C7 | 129.2° | 126.3° |
| C6 | N8 | C10 | 99.7° | 107.4° |
| C26 | C7 | N8 | 115.0° | 109.4° |
| C26 | C7 | C25 | 110.3° | 109.5° |
| C26 | C7 | H7 | 105.3° | 109.5° |
| C7 | C26 | H261 | 109.5° | 109.4° |
| C7 | C26 | H262 | 109.5° | 109.5° |
| C7 | C26 | H263 | 109.5° | 109.4° |
| N8 | C7 | C25 | 110.3° | 109.5° |
| N8 | C7 | H7 | 105.2° | 109.4° |
| C7 | N8 | C10 | 131.1° | 126.3° |
| C25 | C7 | H7 | 110.4° | 109.5° |
| C7 | C25 | H251 | 109.5° | 109.5° |
| C7 | C25 | H252 | 109.5° | 109.4° |
| C7 | C25 | H253 | 109.4° | 109.5° |
| N12 | C10 | N11 | 122.6° | 125.1° |
| N12 | C10 | N8 | 116.3° | 125.1° |
| C10 | N12 | C34 | 120.6° | 120.0° |
| C10 | N12 | HN12 | 119.7° | 120.0° |
| N11 | C10 | N8 | 121.1° | 109.8° |
| C10 | N11 | C3 | 96.4° | 109.4° |
| C34 | N12 | HN12 | 119.7° | 120.0° |
| N12 | C34 | C36 | 119.8° | 120.1° |
| N12 | C34 | C37 | 118.8° | 120.1° |
| C15 | C13 | O9 | 118.9° | 120.1° |
| C15 | C13 | C16 | 118.8° | 119.8° |
| C13 | C15 | F19 | 119.5° | 120.0° |
| C13 | C15 | C18 | 120.3° | 119.9° |
| O9 | C13 | C16 | 122.2° | 120.1° |
| C13 | C16 | C17 | 121.4° | 119.9° |
| C13 | C16 | F20 | 119.5° | 120.1° |
| F19 | C15 | C18 | 120.2° | 120.1° |
| C15 | C18 | C14 | 119.9° | 120.1° |
| C15 | C18 | H18 | 120.0° | 119.9° |
| C14 | C17 | C16 | 118.7° | 120.1° |
| C14 | C17 | H17 | 120.7° | 120.0° |
| C17 | C14 | C18 | 120.9° | 120.1° |
| C17 | C14 | H14 | 119.5° | 119.9° |
| C16 | C17 | H17 | 120.6° | 120.0° |
| C17 | C16 | F20 | 119.1° | 120.0° |
| H261 | C26 | H262 | 109.5° | 109.4° |
| H261 | C26 | H263 | 109.5° | 109.5° |
| H262 | C26 | H263 | 109.5° | 109.5° |
| F40 | C36 | C39 | 120.2° | 120.0° |
| F40 | C36 | C34 | 119.3° | 120.1° |
| C39 | C36 | C34 | 120.6° | 119.9° |
| C36 | C39 | C35 | 120.3° | 120.1° |
| C36 | C39 | H39 | 119.8° | 120.0° |
| C36 | C34 | C37 | 121.3° | 119.8° |
| C35 | C39 | H39 | 119.8° | 120.0° |
| C39 | C35 | C38 | 118.0° | 120.1° |
| C39 | C35 | H35 | 121.0° | 119.9° |
| C38 | C35 | H35 | 121.0° | 120.0° |
| C35 | C38 | C37 | 122.0° | 120.1° |
| C35 | C38 | H38 | 119.0° | 119.9° |
| C37 | C38 | H38 | 119.0° | 119.9° |
| C38 | C37 | C34 | 117.7° | 119.9° |
| C38 | C37 | H37 | 121.1° | 120.0° |
| C34 | C37 | H37 | 121.2° | 120.0° |
| N11 | C3 | C1 | 128.5° | 134.5° |
| C3 | C1 | N4 | 117.2° | 118.7° |
| C3 | C1 | H1 | 121.4° | 120.7° |
| N4 | C1 | H1 | 121.4° | 120.6° |
| H251 | C25 | H252 | 109.4° | 109.5° |
| H251 | C25 | H253 | 109.5° | 109.5° |
| H252 | C25 | H253 | 109.5° | 109.5° |
| C14 | C18 | H18 | 120.0° | 119.9° |
| C18 | C14 | H14 | 119.6° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C5 | N4 | O9 | 178.1° | 180.0° |
| C5 | N2 | C6 | C3 | 0.4° | 0.6° |
| C5 | N2 | C6 | N8 | 179.0° | 179.6° |
| N2 | C5 | O9 | C13 | 3.8° | 180.0° |
| N2 | C5 | N4 | C1 | 1.0° | 0.1° |
| N4 | C5 | N2 | C6 | 0.3° | 0.4° |
| N4 | C5 | O9 | C13 | 174.3° | 0.0° |
| C5 | N4 | C1 | C3 | 1.0° | 0.0° |
| C5 | N4 | C1 | H1 | 179.0° | 180.0° |
| O9 | C5 | N2 | C6 | 178.4° | 179.7° |
| C5 | O9 | C13 | C15 | 111.3° | 90.0° |
| C5 | O9 | C13 | C16 | 66.9° | 90.3° |
| O9 | C5 | N4 | C1 | 179.2° | 180.0° |
| C3 | C6 | N8 | N2 | 179.5° | 179.1° |
| C3 | C6 | N8 | C7 | 179.5° | 179.9° |
| C6 | C3 | N11 | C10 | 0.8° | 0.3° |
| C3 | C6 | N8 | C10 | 0.3° | 0.4° |
| C6 | C3 | N11 | C1 | 178.5° | 179.7° |
| C6 | C3 | C1 | N4 | 0.2° | 0.3° |
| C6 | C3 | C1 | H1 | 179.8° | 179.7° |
| C6 | N8 | C7 | C26 | 44.8° | 60.4° |
| C6 | N8 | C7 | C10 | 179.7° | 179.6° |
| C6 | N8 | C7 | C25 | 80.7° | 59.7° |
| C6 | N8 | C7 | H7 | 160.2° | 179.7° |
| C6 | N8 | C10 | N12 | 179.6° | 179.7° |
| C6 | N8 | C10 | N11 | 0.9° | 0.3° |
| N8 | C6 | C3 | N11 | 0.4° | 0.4° |
| N8 | C6 | C3 | C1 | 179.1° | 179.8° |
| N2 | C6 | N8 | C7 | 0.1° | 0.8° |
| N2 | C6 | N8 | C10 | 179.8° | 179.5° |
| N2 | C6 | C3 | N11 | 179.1° | 179.7° |
| N2 | C6 | C3 | C1 | 0.5° | 0.6° |
| C26 | C7 | N8 | C25 | 125.5° | 120.1° |
| C26 | C7 | N8 | H7 | 115.4° | 119.9° |
| C26 | C7 | C25 | H7 | 116.0° | 120.0° |
| C26 | C7 | N8 | C10 | 135.5° | 120.0° |
| C7 | C26 | H261 | H262 | 120.0° | 120.0° |
| C7 | C26 | H261 | H263 | 120.0° | 119.9° |
| C7 | C26 | H262 | H263 | 120.0° | 120.0° |
| C26 | C7 | C25 | H251 | 177.3° | 60.0° |
| C26 | C7 | C25 | H252 | 57.4° | 180.0° |
| C26 | C7 | C25 | H253 | 62.7° | 60.0° |
| N8 | C7 | C25 | H7 | 115.9° | 120.0° |
| C7 | N8 | C10 | N12 | 0.2° | 0.0° |
| C7 | N8 | C10 | N11 | 178.9° | 179.9° |
| N8 | C7 | C26 | H261 | 107.3° | 179.9° |
| N8 | C7 | C26 | H262 | 132.7° | 60.0° |
| N8 | C7 | C26 | H263 | 12.7° | 60.1° |
| N8 | C7 | C25 | H251 | 54.5° | 60.0° |
| N8 | C7 | C25 | H252 | 174.5° | 60.0° |
| N8 | C7 | C25 | H253 | 65.5° | 180.0° |
| C25 | C7 | N8 | C10 | 99.0° | 120.0° |
| C25 | C7 | C26 | H261 | 18.3° | 60.0° |
| C25 | C7 | C26 | H262 | 101.7° | 180.0° |
| C25 | C7 | C26 | H263 | 138.3° | 60.0° |
| C7 | C25 | H251 | H252 | 120.0° | 120.0° |
| C7 | C25 | H251 | H253 | 120.0° | 120.0° |
| C7 | C25 | H252 | H253 | 120.0° | 120.0° |
| H7 | C7 | N8 | C10 | 20.1° | 0.1° |
| H7 | C7 | C26 | H261 | 137.4° | 60.1° |
| H7 | C7 | C26 | H262 | 17.4° | 59.9° |
| H7 | C7 | C26 | H263 | 102.6° | 180.0° |
| H7 | C7 | C25 | H251 | 61.4° | 180.0° |
| H7 | C7 | C25 | H252 | 58.6° | 60.0° |
| H7 | C7 | C25 | H253 | 178.6° | 60.0° |
| N12 | C10 | N11 | N8 | 178.6° | 179.9° |
| C10 | N12 | C34 | HN12 | 180.0° | 180.0° |
| C10 | N12 | C34 | C36 | 72.2° | 171.2° |
| C10 | N12 | C34 | C37 | 112.7° | 8.6° |
| N12 | C10 | N11 | C3 | 179.7° | 180.0° |
| N11 | C10 | N12 | C34 | 6.8° | 5.9° |
| N11 | C10 | N12 | HN12 | 173.2° | 174.1° |
| C10 | N11 | C3 | C1 | 179.3° | 180.0° |
| N8 | C10 | N12 | C34 | 174.6° | 174.0° |
| N8 | C10 | N12 | HN12 | 5.5° | 6.0° |
| N8 | C10 | N11 | C3 | 1.1° | 0.0° |
| N12 | C34 | C36 | F40 | 1.7° | 0.2° |
| N12 | C34 | C36 | C39 | 179.2° | 179.7° |
| N12 | C34 | C36 | C37 | 175.0° | 179.8° |
| N12 | C34 | C37 | C38 | 179.4° | 180.0° |
| N12 | C34 | C37 | H37 | 0.6° | 0.0° |
| HN12 | N12 | C34 | C36 | 107.8° | 8.8° |
| HN12 | N12 | C34 | C37 | 67.3° | 171.4° |
| C15 | C13 | O9 | C16 | 178.2° | 179.8° |
| C13 | C15 | F19 | C18 | 177.2° | 180.0° |
| C15 | C13 | C16 | C17 | 1.2° | 0.6° |
| C13 | C15 | C18 | C14 | 0.4° | 0.0° |
| C13 | C15 | C18 | H18 | 179.7° | 180.0° |
| C15 | C13 | C16 | F20 | 180.0° | 180.0° |
| O9 | C13 | C15 | F19 | 0.4° | 0.0° |
| O9 | C13 | C15 | C18 | 177.6° | 180.0° |
| O9 | C13 | C16 | C17 | 177.0° | 179.7° |
| O9 | C13 | C16 | F20 | 1.8° | 0.3° |
| C16 | C13 | C15 | F19 | 177.9° | 179.7° |
| C16 | C13 | C15 | C18 | 0.7° | 0.3° |
| C13 | C16 | C17 | C14 | 1.4° | 0.6° |
| C13 | C16 | C17 | F20 | 178.8° | 179.4° |
| C13 | C16 | C17 | H17 | 178.6° | 179.7° |
| F19 | C15 | C18 | C14 | 177.5° | 180.0° |
| F19 | C15 | C18 | H18 | 2.5° | 0.0° |
| C15 | C18 | C14 | C17 | 0.6° | 0.0° |
| C15 | C18 | C14 | H18 | 180.0° | 180.0° |
| C15 | C18 | C14 | H14 | 179.4° | 180.0° |
| C14 | C17 | C16 | H17 | 180.0° | 179.7° |
| C17 | C14 | C18 | H14 | 180.0° | 180.0° |
| C17 | C14 | C18 | H18 | 179.4° | 180.0° |
| C14 | C17 | C16 | F20 | 179.8° | 180.0° |
| C16 | C17 | C14 | C18 | 1.1° | 0.3° |
| C16 | C17 | C14 | H14 | 178.9° | 179.7° |
| H17 | C17 | C14 | C18 | 178.9° | 180.0° |
| H17 | C17 | C14 | H14 | 1.1° | 0.0° |
| H17 | C17 | C16 | F20 | 0.2° | 0.3° |
| H261 | C26 | H262 | H263 | 120.0° | 120.0° |
| F40 | C36 | C39 | C34 | 179.1° | 179.5° |
| F40 | C36 | C39 | C35 | 178.3° | 180.0° |
| F40 | C36 | C39 | H39 | 1.7° | 0.2° |
| F40 | C36 | C34 | C37 | 176.7° | 180.0° |
| C36 | C39 | C35 | H39 | 180.0° | 179.8° |
| C36 | C39 | C35 | C38 | 1.3° | 0.2° |
| C36 | C39 | C35 | H35 | 178.7° | 179.8° |
| C39 | C36 | C34 | C37 | 4.2° | 0.5° |
| C34 | C36 | C39 | C35 | 2.6° | 0.5° |
| C34 | C36 | C39 | H39 | 177.4° | 179.7° |
| C36 | C34 | C37 | C38 | 4.3° | 0.3° |
| C36 | C34 | C37 | H37 | 175.7° | 179.8° |
| C39 | C35 | C38 | H35 | 180.0° | 180.0° |
| C39 | C35 | C38 | C37 | 1.6° | 0.0° |
| C39 | C35 | C38 | H38 | 178.4° | 179.9° |
| H39 | C39 | C35 | C38 | 178.7° | 180.0° |
| H39 | C39 | C35 | H35 | 1.3° | 0.0° |
| C35 | C38 | C37 | H38 | 180.0° | 180.0° |
| C35 | C38 | C37 | C34 | 3.1° | 0.0° |
| C35 | C38 | C37 | H37 | 177.0° | 180.0° |
| H35 | C35 | C38 | C37 | 178.4° | 180.0° |
| H35 | C35 | C38 | H38 | 1.6° | 0.1° |
| C38 | C37 | C34 | H37 | 180.0° | 179.9° |
| H38 | C38 | C37 | C34 | 176.9° | 180.0° |
| H38 | C38 | C37 | H37 | 3.1° | 0.1° |
| N11 | C3 | C1 | N4 | 178.2° | 179.9° |
| N11 | C3 | C1 | H1 | 1.8° | 0.0° |
| C3 | C1 | N4 | H1 | 180.0° | 180.0° |
| H251 | C25 | H252 | H253 | 120.0° | 120.1° |
| H18 | C18 | C14 | H14 | 0.5° | 0.1° |
