LJE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.45Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.42Å | Aromatic |
| F1 | C7 | sing | 1.40Å | 1.33Å | |
| N1 | C9 | doub | 1.33Å | 1.42Å | Aromatic |
| N1 | C10 | sing | 1.32Å | 1.35Å | Aromatic |
| O1 | C16 | sing | 1.36Å | 1.40Å | |
| O1 | C18 | sing | 1.36Å | 1.38Å | |
| C2 | C3 | sing | 1.38Å | 1.46Å | Aromatic |
| F2 | C7 | sing | 1.40Å | 1.30Å | |
| N2 | C10 | doub | 1.32Å | 1.35Å | Aromatic |
| N2 | C11 | sing | 1.32Å | 1.35Å | Aromatic |
| O2 | C8 | doub | 1.22Å | 1.24Å | |
| C3 | C4 | doub | 1.38Å | 1.46Å | Aromatic |
| C3 | C7 | sing | 1.51Å | 1.55Å | |
| F3 | C7 | sing | 1.40Å | 1.32Å | |
| N3 | C16 | doub | 1.32Å | 1.39Å | Aromatic |
| N3 | C17 | sing | 1.32Å | 1.36Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.46Å | Aromatic |
| N4 | C8 | sing | 1.35Å | 1.40Å | |
| N4 | C21 | sing | 1.40Å | 1.36Å | |
| C5 | C6 | doub | 1.40Å | 1.44Å | Aromatic |
| C5 | C8 | sing | 1.48Å | 1.44Å | |
| C9 | C12 | sing | 1.40Å | 1.45Å | Aromatic |
| C9 | C15 | sing | 1.48Å | 1.49Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.43Å | Aromatic |
| C13 | C17 | doub | 1.38Å | 1.43Å | Aromatic |
| C14 | C15 | doub | 1.40Å | 1.44Å | Aromatic |
| C15 | C16 | sing | 1.40Å | 1.43Å | Aromatic |
| C18 | C19 | doub | 1.39Å | 1.47Å | Aromatic |
| C18 | C23 | sing | 1.39Å | 1.43Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.42Å | Aromatic |
| C19 | C24 | sing | 1.51Å | 1.45Å | |
| C20 | C21 | doub | 1.39Å | 1.43Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.46Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| N4 | HN4 | sing | 0.97Å | 1.00Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C24 | H24B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 116.7° | 120.1° |
| C1 | C2 | C3 | 124.0° | 120.3° |
| C2 | C1 | H1 | 121.6° | 119.9° |
| C1 | C2 | H2 | 118.0° | 119.9° |
| C1 | C6 | C5 | 121.3° | 119.9° |
| C6 | C1 | H1 | 121.6° | 120.0° |
| C1 | C6 | H6 | 119.3° | 120.0° |
| F1 | C7 | F2 | 104.1° | 109.4° |
| F1 | C7 | C3 | 116.3° | 109.4° |
| F1 | C7 | F3 | 109.6° | 109.5° |
| C9 | N1 | C10 | 122.5° | 120.6° |
| N1 | C9 | C12 | 119.2° | 118.9° |
| N1 | C9 | C15 | 118.3° | 120.6° |
| N1 | C10 | N2 | 116.8° | 122.0° |
| N1 | C10 | H10 | 121.6° | 119.0° |
| C16 | O1 | C18 | 122.6° | 118.0° |
| O1 | C16 | N3 | 119.4° | 119.8° |
| O1 | C16 | C15 | 120.5° | 119.8° |
| O1 | C18 | C19 | 123.5° | 120.0° |
| O1 | C18 | C23 | 112.3° | 120.0° |
| C2 | C3 | C4 | 118.1° | 120.1° |
| C2 | C3 | C7 | 120.4° | 119.9° |
| C3 | C2 | H2 | 118.0° | 119.9° |
| F2 | C7 | C3 | 107.7° | 109.5° |
| F2 | C7 | F3 | 111.5° | 109.5° |
| C10 | N2 | C11 | 125.0° | 121.0° |
| N2 | C10 | H10 | 121.6° | 119.0° |
| N2 | C11 | C12 | 121.5° | 119.2° |
| N2 | C11 | H11 | 119.3° | 120.4° |
| O2 | C8 | N4 | 126.3° | 120.0° |
| O2 | C8 | C5 | 123.3° | 120.0° |
| C4 | C3 | C7 | 121.4° | 119.9° |
| C3 | C4 | C5 | 117.5° | 119.9° |
| C3 | C4 | H4 | 121.3° | 120.0° |
| C3 | C7 | F3 | 107.7° | 109.5° |
| C16 | N3 | C17 | 127.1° | 121.8° |
| N3 | C16 | C15 | 120.1° | 120.5° |
| N3 | C17 | C13 | 115.1° | 121.1° |
| N3 | C17 | H17 | 122.5° | 119.4° |
| C4 | C5 | C6 | 122.3° | 119.7° |
| C4 | C5 | C8 | 120.8° | 120.2° |
| C5 | C4 | H4 | 121.2° | 120.1° |
| C8 | N4 | C21 | 123.1° | 120.0° |
| N4 | C8 | C5 | 110.4° | 120.0° |
| C8 | N4 | HN4 | 118.4° | 120.0° |
| N4 | C21 | C20 | 117.8° | 120.0° |
| N4 | C21 | C22 | 118.5° | 120.0° |
| C21 | N4 | HN4 | 118.4° | 120.0° |
| C6 | C5 | C8 | 116.8° | 120.1° |
| C5 | C6 | H6 | 119.4° | 120.1° |
| C12 | C9 | C15 | 122.4° | 120.6° |
| C9 | C12 | C11 | 115.1° | 118.3° |
| C9 | C12 | H12 | 122.4° | 120.9° |
| C9 | C15 | C14 | 120.9° | 120.6° |
| C9 | C15 | C16 | 124.2° | 120.6° |
| C12 | C11 | H11 | 119.3° | 120.4° |
| C11 | C12 | H12 | 122.5° | 120.8° |
| C14 | C13 | C17 | 120.3° | 119.4° |
| C13 | C14 | C15 | 122.6° | 118.4° |
| C14 | C13 | H13 | 119.9° | 120.3° |
| C13 | C14 | H14 | 118.7° | 120.8° |
| C17 | C13 | H13 | 119.8° | 120.3° |
| C13 | C17 | H17 | 122.4° | 119.5° |
| C14 | C15 | C16 | 114.8° | 118.8° |
| C15 | C14 | H14 | 118.7° | 120.8° |
| C19 | C18 | C23 | 124.2° | 120.1° |
| C18 | C19 | C20 | 119.7° | 120.0° |
| C18 | C19 | C24 | 123.9° | 120.0° |
| C18 | C23 | C22 | 115.4° | 120.0° |
| C18 | C23 | H23 | 122.3° | 120.0° |
| C20 | C19 | C24 | 116.5° | 120.0° |
| C19 | C20 | C21 | 115.9° | 120.0° |
| C19 | C20 | H20 | 122.1° | 120.0° |
| C19 | C24 | H24 | 109.5° | 109.4° |
| C19 | C24 | H24A | 109.5° | 109.5° |
| C19 | C24 | H24B | 109.4° | 109.5° |
| C20 | C21 | C22 | 123.6° | 119.9° |
| C21 | C20 | H20 | 122.0° | 120.0° |
| C21 | C22 | C23 | 121.3° | 120.0° |
| C21 | C22 | H22 | 119.4° | 120.0° |
| C23 | C22 | H22 | 119.4° | 120.0° |
| C22 | C23 | H23 | 122.3° | 120.0° |
| H24 | C24 | H24A | 109.5° | 109.5° |
| H24 | C24 | H24B | 109.5° | 109.4° |
| H24A | C24 | H24B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.8° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.1° | 0.1° |
| C1 | C2 | C3 | C7 | 178.3° | 180.0° |
| C2 | C1 | C6 | C5 | 0.0° | 0.1° |
| C2 | C1 | C6 | H6 | 180.0° | 180.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.1° |
| C1 | C6 | C5 | C4 | 0.4° | 0.1° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C1 | C6 | C5 | C8 | 177.0° | 180.0° |
| C6 | C1 | C2 | H2 | 179.9° | 180.0° |
| F1 | C7 | C3 | C2 | 11.7° | 0.0° |
| F1 | C7 | F2 | C3 | 124.0° | 120.0° |
| F1 | C7 | F2 | F3 | 118.1° | 120.0° |
| F1 | C7 | C3 | C4 | 170.0° | 180.0° |
| F1 | C7 | C3 | F3 | 123.4° | 120.0° |
| C9 | N1 | C10 | N2 | 0.2° | 0.1° |
| N1 | C9 | C12 | C15 | 177.3° | 180.0° |
| N1 | C9 | C12 | C11 | 0.3° | 0.0° |
| N1 | C9 | C15 | C14 | 21.7° | 180.0° |
| N1 | C9 | C15 | C16 | 155.6° | 0.0° |
| C9 | N1 | C10 | H10 | 179.8° | 180.0° |
| N1 | C9 | C12 | H12 | 179.7° | 180.0° |
| N1 | C10 | N2 | H10 | 180.0° | 179.9° |
| N1 | C10 | N2 | C11 | 0.1° | 0.1° |
| C10 | N1 | C9 | C12 | 0.4° | 0.1° |
| C10 | N1 | C9 | C15 | 177.0° | 179.9° |
| O1 | C16 | N3 | C15 | 179.2° | 180.0° |
| O1 | C16 | N3 | C17 | 179.2° | 180.0° |
| O1 | C16 | C15 | C9 | 1.8° | 0.0° |
| O1 | C16 | C15 | C14 | 179.2° | 180.0° |
| C16 | O1 | C18 | C19 | 74.2° | 89.1° |
| C16 | O1 | C18 | C23 | 106.0° | 91.2° |
| C18 | O1 | C16 | N3 | 1.7° | 5.0° |
| C18 | O1 | C16 | C15 | 177.6° | 175.0° |
| O1 | C18 | C19 | C23 | 179.7° | 179.7° |
| O1 | C18 | C19 | C20 | 179.9° | 180.0° |
| O1 | C18 | C19 | C24 | 0.1° | 0.1° |
| O1 | C18 | C23 | C22 | 179.8° | 179.8° |
| O1 | C18 | C23 | H23 | 0.2° | 0.0° |
| C2 | C3 | C7 | F2 | 104.6° | 120.0° |
| C2 | C3 | C4 | C7 | 178.4° | 180.0° |
| C2 | C3 | C7 | F3 | 135.1° | 120.0° |
| C2 | C3 | C4 | C5 | 0.5° | 0.1° |
| C3 | C2 | C1 | H1 | 179.9° | 179.7° |
| C2 | C3 | C4 | H4 | 179.5° | 179.9° |
| F2 | C7 | C3 | C4 | 73.8° | 60.0° |
| F2 | C7 | C3 | F3 | 120.4° | 120.0° |
| C10 | N2 | C11 | C12 | 0.1° | 0.0° |
| C10 | N2 | C11 | H11 | 179.9° | 180.0° |
| N2 | C11 | C12 | C9 | 0.0° | 0.0° |
| N2 | C11 | C12 | H11 | 180.0° | 180.0° |
| C11 | N2 | C10 | H10 | 180.0° | 179.9° |
| N2 | C11 | C12 | H12 | 179.9° | 180.0° |
| O2 | C8 | C5 | C4 | 35.2° | 0.0° |
| O2 | C8 | N4 | C5 | 178.6° | 180.0° |
| O2 | C8 | N4 | C21 | 4.5° | 6.1° |
| O2 | C8 | C5 | C6 | 147.4° | 179.9° |
| O2 | C8 | N4 | HN4 | 175.5° | 173.9° |
| C4 | C3 | C7 | F3 | 46.6° | 60.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.6° | 0.1° |
| C3 | C4 | C5 | C8 | 176.6° | 180.0° |
| C4 | C3 | C2 | H2 | 179.8° | 180.0° |
| C7 | C3 | C4 | C5 | 177.9° | 180.0° |
| C7 | C3 | C2 | H2 | 1.8° | 0.1° |
| C7 | C3 | C4 | H4 | 2.1° | 0.0° |
| N3 | C16 | C15 | C9 | 177.4° | 180.0° |
| C16 | N3 | C17 | C13 | 0.0° | 0.0° |
| N3 | C16 | C15 | C14 | 0.0° | 0.0° |
| C16 | N3 | C17 | H17 | 180.0° | 180.0° |
| N3 | C17 | C13 | C14 | 0.1° | 0.0° |
| N3 | C17 | C13 | H17 | 180.0° | 180.0° |
| C17 | N3 | C16 | C15 | 0.1° | 0.0° |
| N3 | C17 | C13 | H13 | 179.9° | 180.0° |
| C4 | C5 | C8 | N4 | 143.4° | 180.0° |
| C4 | C5 | C6 | C8 | 177.3° | 179.9° |
| C4 | C5 | C6 | H6 | 179.6° | 180.0° |
| C8 | N4 | C21 | HN4 | 180.0° | 180.0° |
| N4 | C8 | C5 | C6 | 34.0° | 0.1° |
| C8 | N4 | C21 | C20 | 141.4° | 153.8° |
| C8 | N4 | C21 | C22 | 37.3° | 26.2° |
| C21 | N4 | C8 | C5 | 174.1° | 174.0° |
| N4 | C21 | C20 | C19 | 178.3° | 180.0° |
| N4 | C21 | C20 | C22 | 178.5° | 180.0° |
| N4 | C21 | C22 | C23 | 178.1° | 179.8° |
| N4 | C21 | C20 | H20 | 1.7° | 0.0° |
| N4 | C21 | C22 | H22 | 1.9° | 0.0° |
| C5 | C6 | C1 | H1 | 180.0° | 179.7° |
| C6 | C5 | C4 | H4 | 179.4° | 179.9° |
| C8 | C5 | C4 | H4 | 3.4° | 0.0° |
| C5 | C8 | N4 | HN4 | 5.9° | 6.1° |
| C8 | C5 | C6 | H6 | 3.0° | 0.1° |
| C9 | C12 | C11 | H12 | 180.0° | 180.0° |
| C12 | C9 | C15 | C14 | 161.0° | 0.0° |
| C12 | C9 | C15 | C16 | 21.8° | 180.0° |
| C9 | C12 | C11 | H11 | 179.9° | 180.0° |
| C15 | C9 | C12 | C11 | 177.0° | 180.0° |
| C9 | C15 | C14 | C13 | 177.4° | 180.0° |
| C9 | C15 | C14 | C16 | 177.5° | 179.9° |
| C15 | C9 | C12 | H12 | 3.0° | 0.0° |
| C9 | C15 | C14 | H14 | 2.6° | 0.1° |
| C14 | C13 | C17 | H13 | 180.0° | 180.0° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.0° |
| C14 | C13 | C17 | H17 | 179.9° | 180.0° |
| C17 | C13 | C14 | C15 | 0.2° | 0.0° |
| C17 | C13 | C14 | H14 | 179.9° | 180.0° |
| C15 | C14 | C13 | H13 | 179.8° | 180.0° |
| C16 | C15 | C14 | H14 | 179.9° | 180.0° |
| C18 | C19 | C20 | C24 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.0° | 0.0° |
| C19 | C18 | C23 | C22 | 0.0° | 0.5° |
| C18 | C19 | C20 | H20 | 180.0° | 179.9° |
| C19 | C18 | C23 | H23 | 180.0° | 179.7° |
| C18 | C19 | C24 | H24 | 90.0° | 90.0° |
| C18 | C19 | C24 | H24A | 150.0° | 150.0° |
| C18 | C19 | C24 | H24B | 30.0° | 29.9° |
| C23 | C18 | C19 | C20 | 0.2° | 0.3° |
| C23 | C18 | C19 | C24 | 179.8° | 179.8° |
| C18 | C23 | C22 | C21 | 0.2° | 0.5° |
| C18 | C23 | C22 | H23 | 180.0° | 179.7° |
| C18 | C23 | C22 | H22 | 179.8° | 179.8° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.2° | 0.0° |
| C20 | C19 | C24 | H24 | 90.0° | 90.1° |
| C20 | C19 | C24 | H24A | 30.0° | 29.9° |
| C20 | C19 | C24 | H24B | 150.0° | 150.0° |
| C24 | C19 | C20 | C21 | 179.9° | 179.9° |
| C24 | C19 | C20 | H20 | 0.0° | 0.0° |
| C19 | C24 | H24 | H24A | 120.0° | 120.0° |
| C19 | C24 | H24 | H24B | 120.0° | 120.0° |
| C19 | C24 | H24A | H24B | 120.0° | 120.1° |
| C20 | C21 | C22 | C23 | 0.4° | 0.2° |
| C20 | C21 | N4 | HN4 | 38.6° | 26.2° |
| C20 | C21 | C22 | H22 | 179.6° | 180.0° |
| C21 | C22 | C23 | H22 | 180.0° | 179.7° |
| C22 | C21 | N4 | HN4 | 142.7° | 153.8° |
| C22 | C21 | C20 | H20 | 179.7° | 180.0° |
| C21 | C22 | C23 | H23 | 179.8° | 179.8° |
| H1 | C1 | C2 | H2 | 0.1° | 0.2° |
| H1 | C1 | C6 | H6 | 0.0° | 0.2° |
| H11 | C11 | C12 | H12 | 0.1° | 0.1° |
| H13 | C13 | C14 | H14 | 0.1° | 0.0° |
| H13 | C13 | C17 | H17 | 0.1° | 0.0° |
| H22 | C22 | C23 | H23 | 0.2° | 0.0° |
| H24 | C24 | H24A | H24B | 120.0° | 119.9° |
