JLX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N16 | C15 | sing | 1.38Å | 1.37Å | Aromatic |
| N16 | C17 | sing | 1.37Å | 1.37Å | Aromatic |
| C21 | C15 | doub | 1.39Å | 1.57Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.50Å | Aromatic |
| C15 | C14 | sing | 1.41Å | 1.39Å | Aromatic |
| C17 | C13 | doub | 1.34Å | 1.38Å | Aromatic |
| C20 | C19 | doub | 1.39Å | 1.48Å | Aromatic |
| C14 | C13 | sing | 1.46Å | 1.38Å | Aromatic |
| C14 | C18 | doub | 1.40Å | 1.57Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.54Å | |
| C19 | C18 | sing | 1.37Å | 1.51Å | Aromatic |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| N10 | C11 | sing | 1.47Å | 1.45Å | |
| N10 | C7 | sing | 1.39Å | 1.44Å | |
| C8 | C7 | sing | 1.41Å | 1.45Å | Aromatic |
| C8 | C9 | doub | 1.36Å | 1.44Å | Aromatic |
| C7 | N6 | doub | 1.31Å | 1.44Å | Aromatic |
| C9 | C3 | sing | 1.41Å | 1.54Å | Aromatic |
| N6 | N2 | sing | 1.40Å | 1.50Å | Aromatic |
| C3 | N2 | sing | 1.37Å | 1.36Å | Aromatic |
| C3 | N4 | doub | 1.32Å | 1.32Å | Aromatic |
| N2 | C1 | sing | 1.35Å | 1.33Å | Aromatic |
| N4 | N5 | sing | 1.29Å | 1.38Å | Aromatic |
| F23 | C22 | sing | 1.40Å | 1.36Å | |
| C1 | N5 | doub | 1.31Å | 1.34Å | Aromatic |
| C1 | C22 | sing | 1.51Å | 1.53Å | |
| C22 | F24 | sing | 1.40Å | 1.37Å | |
| C22 | F25 | sing | 1.40Å | 1.35Å | |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| C9 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| C18 | H8 | sing | 1.08Å | 1.08Å | |
| C19 | H9 | sing | 1.08Å | 1.08Å | |
| C20 | H10 | sing | 1.08Å | 1.08Å | |
| C21 | H11 | sing | 1.08Å | 1.08Å | |
| N10 | H12 | sing | 0.97Å | 1.00Å | |
| N16 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | N16 | C17 | 108.4° | 109.9° |
| N16 | C15 | C21 | 130.8° | 133.6° |
| N16 | C15 | C14 | 107.6° | 107.1° |
| C15 | N16 | H13 | 125.8° | 125.1° |
| N16 | C17 | C13 | 108.3° | 109.9° |
| N16 | C17 | H7 | 125.9° | 125.0° |
| C17 | N16 | H13 | 125.8° | 125.0° |
| C15 | C21 | C20 | 119.1° | 119.8° |
| C21 | C15 | C14 | 121.6° | 119.3° |
| C15 | C21 | H11 | 120.5° | 120.1° |
| C21 | C20 | C19 | 119.9° | 120.6° |
| C21 | C20 | H10 | 120.0° | 119.7° |
| C20 | C21 | H11 | 120.5° | 120.1° |
| C15 | C14 | C13 | 107.8° | 106.0° |
| C15 | C14 | C18 | 119.3° | 120.0° |
| C17 | C13 | C14 | 107.8° | 107.0° |
| C17 | C13 | C12 | 124.2° | 126.5° |
| C13 | C17 | H7 | 125.8° | 125.0° |
| C20 | C19 | C18 | 120.3° | 120.6° |
| C20 | C19 | H9 | 119.9° | 119.7° |
| C19 | C20 | H10 | 120.1° | 119.7° |
| C13 | C14 | C18 | 132.8° | 134.0° |
| C14 | C13 | C12 | 127.9° | 126.5° |
| C14 | C18 | C19 | 119.8° | 119.7° |
| C14 | C18 | H8 | 120.1° | 120.2° |
| C13 | C12 | C11 | 111.1° | 109.5° |
| C13 | C12 | H5 | 109.1° | 109.4° |
| C13 | C12 | H6 | 109.1° | 109.4° |
| C19 | C18 | H8 | 120.1° | 120.1° |
| C18 | C19 | H9 | 119.9° | 119.7° |
| C12 | C11 | N10 | 107.7° | 109.5° |
| C12 | C11 | H3 | 109.9° | 109.5° |
| C12 | C11 | H4 | 109.9° | 109.5° |
| C11 | C12 | H5 | 109.0° | 109.5° |
| C11 | C12 | H6 | 109.1° | 109.5° |
| C11 | N10 | C7 | 115.2° | 120.0° |
| N10 | C11 | H3 | 109.9° | 109.4° |
| N10 | C11 | H4 | 109.9° | 109.5° |
| C11 | N10 | H12 | 108.0° | 119.9° |
| N10 | C7 | C8 | 121.7° | 119.6° |
| N10 | C7 | N6 | 116.5° | 119.6° |
| C7 | N10 | H12 | 108.0° | 120.0° |
| C7 | C8 | C9 | 119.5° | 120.1° |
| C8 | C7 | N6 | 121.8° | 120.8° |
| C7 | C8 | H1 | 120.2° | 119.9° |
| C8 | C9 | C3 | 118.5° | 119.1° |
| C9 | C8 | H1 | 120.3° | 120.0° |
| C8 | C9 | H2 | 120.8° | 120.4° |
| C7 | N6 | N2 | 118.7° | 120.5° |
| C9 | C3 | N2 | 120.9° | 119.4° |
| C9 | C3 | N4 | 131.7° | 133.8° |
| C3 | C9 | H2 | 120.8° | 120.5° |
| N6 | N2 | C3 | 120.6° | 120.1° |
| N6 | N2 | C1 | 130.4° | 133.9° |
| N2 | C3 | N4 | 107.4° | 106.8° |
| C3 | N2 | C1 | 108.9° | 106.0° |
| C3 | N4 | N5 | 108.4° | 109.3° |
| N2 | C1 | N5 | 108.2° | 107.7° |
| N2 | C1 | C22 | 123.8° | 126.2° |
| N4 | N5 | C1 | 107.0° | 110.1° |
| F23 | C22 | C1 | 108.5° | 109.5° |
| F23 | C22 | F24 | 107.1° | 109.5° |
| F23 | C22 | F25 | 111.4° | 109.5° |
| N5 | C1 | C22 | 128.0° | 126.1° |
| C1 | C22 | F24 | 111.3° | 109.5° |
| C1 | C22 | F25 | 106.7° | 109.5° |
| F24 | C22 | F25 | 111.8° | 109.4° |
| H3 | C11 | H4 | 109.5° | 109.5° |
| H5 | C12 | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | N16 | C17 | H13 | 180.0° | 179.9° |
| N16 | C15 | C21 | C14 | 179.9° | 180.0° |
| N16 | C15 | C21 | C20 | 179.5° | 179.9° |
| C15 | N16 | C17 | C13 | 0.4° | 0.3° |
| N16 | C15 | C14 | C13 | 0.1° | 0.0° |
| N16 | C15 | C14 | C18 | 179.7° | 180.0° |
| C15 | N16 | C17 | H7 | 179.5° | 179.7° |
| N16 | C15 | C21 | H11 | 0.5° | 0.1° |
| C17 | N16 | C15 | C21 | 179.8° | 179.8° |
| C17 | N16 | C15 | C14 | 0.2° | 0.2° |
| N16 | C17 | C13 | H7 | 180.0° | 180.0° |
| N16 | C17 | C13 | C14 | 0.5° | 0.3° |
| N16 | C17 | C13 | C12 | 179.1° | 179.9° |
| C15 | C21 | C20 | H11 | 180.0° | 179.9° |
| C15 | C21 | C20 | C19 | 0.8° | 0.2° |
| C21 | C15 | C14 | C13 | 179.9° | 180.0° |
| C21 | C15 | C14 | C18 | 0.3° | 0.0° |
| C15 | C21 | C20 | H10 | 179.2° | 179.9° |
| C21 | C15 | N16 | H13 | 0.2° | 0.1° |
| C20 | C21 | C15 | C14 | 0.5° | 0.1° |
| C21 | C20 | C19 | H10 | 180.0° | 179.9° |
| C21 | C20 | C19 | C18 | 0.9° | 0.1° |
| C21 | C20 | C19 | H9 | 179.1° | 179.9° |
| C15 | C14 | C13 | C17 | 0.3° | 0.2° |
| C15 | C14 | C13 | C18 | 179.8° | 180.0° |
| C15 | C14 | C13 | C12 | 178.9° | 180.0° |
| C15 | C14 | C18 | C19 | 0.4° | 0.0° |
| C15 | C14 | C18 | H8 | 179.6° | 180.0° |
| C14 | C15 | C21 | H11 | 179.4° | 180.0° |
| C14 | C15 | N16 | H13 | 179.7° | 179.9° |
| C17 | C13 | C14 | C12 | 178.6° | 179.8° |
| C17 | C13 | C14 | C18 | 179.4° | 179.8° |
| C17 | C13 | C12 | C11 | 107.3° | 95.3° |
| C17 | C13 | C12 | H5 | 132.5° | 144.7° |
| C17 | C13 | C12 | H6 | 13.0° | 24.7° |
| C13 | C17 | N16 | H13 | 179.5° | 179.8° |
| C20 | C19 | C18 | C14 | 0.6° | 0.0° |
| C20 | C19 | C18 | H9 | 180.0° | 179.9° |
| C20 | C19 | C18 | H8 | 179.4° | 179.9° |
| C19 | C20 | C21 | H11 | 179.2° | 180.0° |
| C13 | C14 | C18 | C19 | 179.9° | 180.0° |
| C14 | C13 | C12 | C11 | 74.3° | 85.0° |
| C14 | C13 | C12 | H5 | 45.9° | 35.1° |
| C14 | C13 | C12 | H6 | 165.4° | 155.0° |
| C14 | C13 | C17 | H7 | 179.5° | 179.7° |
| C13 | C14 | C18 | H8 | 0.1° | 0.0° |
| C18 | C14 | C13 | C12 | 0.9° | 0.0° |
| C14 | C18 | C19 | H8 | 180.0° | 180.0° |
| C14 | C18 | C19 | H9 | 179.3° | 180.0° |
| C13 | C12 | C11 | H5 | 120.3° | 120.0° |
| C13 | C12 | C11 | H6 | 120.3° | 120.0° |
| C13 | C12 | C11 | N10 | 48.8° | 180.0° |
| C13 | C12 | C11 | H3 | 70.9° | 60.0° |
| C13 | C12 | C11 | H4 | 168.6° | 60.0° |
| C13 | C12 | H5 | H6 | 119.2° | 119.9° |
| C12 | C13 | C17 | H7 | 0.8° | 0.1° |
| C18 | C19 | C20 | H10 | 179.1° | 180.0° |
| C12 | C11 | N10 | H3 | 119.7° | 120.0° |
| C12 | C11 | N10 | H4 | 119.7° | 120.1° |
| C12 | C11 | N10 | C7 | 134.8° | 180.0° |
| C12 | C11 | H3 | H4 | 120.8° | 120.1° |
| C11 | C12 | H5 | H6 | 119.2° | 120.0° |
| C12 | C11 | N10 | H12 | 104.3° | 0.0° |
| C11 | N10 | C7 | H12 | 120.8° | 180.0° |
| C11 | N10 | C7 | C8 | 172.6° | 180.0° |
| C11 | N10 | C7 | N6 | 7.1° | 0.0° |
| N10 | C11 | H3 | H4 | 120.8° | 120.0° |
| N10 | C11 | C12 | H5 | 169.1° | 60.0° |
| N10 | C11 | C12 | H6 | 71.4° | 60.0° |
| N10 | C7 | C8 | N6 | 179.6° | 180.0° |
| N10 | C7 | C8 | C9 | 179.8° | 179.9° |
| N10 | C7 | N6 | N2 | 179.9° | 180.0° |
| N10 | C7 | C8 | H1 | 0.2° | 0.0° |
| C7 | N10 | C11 | H3 | 15.1° | 60.0° |
| C7 | N10 | C11 | H4 | 105.4° | 59.9° |
| C7 | C8 | C9 | H1 | 180.0° | 179.9° |
| C7 | C8 | C9 | C3 | 0.2° | 0.1° |
| C8 | C7 | N6 | N2 | 0.4° | 0.0° |
| C7 | C8 | C9 | H2 | 179.7° | 180.0° |
| C8 | C7 | N10 | H12 | 66.6° | 0.0° |
| C9 | C8 | C7 | N6 | 0.2° | 0.1° |
| C8 | C9 | C3 | H2 | 180.0° | 179.9° |
| C8 | C9 | C3 | N2 | 0.5° | 0.1° |
| C8 | C9 | C3 | N4 | 179.5° | 179.7° |
| C7 | N6 | N2 | C3 | 0.1° | 0.0° |
| C7 | N6 | N2 | C1 | 178.6° | 179.9° |
| N6 | C7 | C8 | H1 | 179.8° | 180.0° |
| N6 | C7 | N10 | H12 | 113.8° | 180.0° |
| C9 | C3 | N2 | N6 | 0.3° | 0.0° |
| C9 | C3 | N2 | N4 | 179.9° | 179.8° |
| C9 | C3 | N2 | C1 | 179.3° | 179.9° |
| C9 | C3 | N4 | N5 | 179.6° | 179.8° |
| C3 | C9 | C8 | H1 | 179.8° | 180.0° |
| N6 | N2 | C3 | C1 | 179.0° | 180.0° |
| N6 | N2 | C3 | N4 | 179.7° | 179.8° |
| N6 | N2 | C1 | N5 | 179.6° | 180.0° |
| N6 | N2 | C1 | C22 | 2.0° | 0.2° |
| N2 | C3 | N4 | N5 | 0.3° | 0.5° |
| C3 | N2 | C1 | N5 | 1.6° | 0.0° |
| C3 | N2 | C1 | C22 | 179.2° | 179.8° |
| N2 | C3 | C9 | H2 | 179.5° | 180.0° |
| N4 | C3 | N2 | C1 | 0.7° | 0.3° |
| C3 | N4 | N5 | C1 | 1.3° | 0.5° |
| N4 | C3 | C9 | H2 | 0.5° | 0.3° |
| N2 | C1 | N5 | N4 | 1.7° | 0.3° |
| N2 | C1 | C22 | F23 | 51.0° | 75.3° |
| N2 | C1 | N5 | C22 | 177.5° | 179.8° |
| N2 | C1 | C22 | F24 | 66.6° | 164.7° |
| N2 | C1 | C22 | F25 | 171.2° | 44.8° |
| N4 | N5 | C1 | C22 | 179.2° | 180.0° |
| F23 | C22 | C1 | N5 | 126.1° | 105.0° |
| F23 | C22 | C1 | F24 | 117.6° | 120.0° |
| F23 | C22 | C1 | F25 | 120.2° | 120.0° |
| F23 | C22 | F24 | F25 | 122.3° | 120.0° |
| N5 | C1 | C22 | F24 | 116.3° | 15.0° |
| N5 | C1 | C22 | F25 | 5.9° | 134.9° |
| C1 | C22 | F24 | F25 | 119.2° | 120.0° |
| H1 | C8 | C9 | H2 | 0.2° | 0.1° |
| H3 | C11 | C12 | H5 | 49.4° | 60.0° |
| H3 | C11 | C12 | H6 | 168.9° | 180.0° |
| H3 | C11 | N10 | H12 | 136.0° | 120.0° |
| H4 | C11 | C12 | H5 | 71.2° | 180.0° |
| H4 | C11 | C12 | H6 | 48.3° | 60.0° |
| H4 | C11 | N10 | H12 | 15.4° | 120.0° |
| H7 | C17 | N16 | H13 | 0.5° | 0.2° |
| H8 | C18 | C19 | H9 | 0.7° | 0.0° |
| H9 | C19 | C20 | H10 | 0.9° | 0.0° |
| H10 | C20 | C21 | H11 | 0.8° | 0.0° |
