JJU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F26 | C23 | sing | 1.40Å | 1.36Å | |
| F25 | C23 | sing | 1.40Å | 1.32Å | |
| C23 | F24 | sing | 1.40Å | 1.34Å | |
| C23 | C20 | sing | 1.51Å | 1.50Å | |
| C21 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.36Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | N10 | sing | 1.40Å | 1.44Å | |
| C2 | C1 | sing | 1.40Å | 1.39Å | Aromatic |
| O9 | C7 | doub | 1.22Å | 1.23Å | |
| C4 | N10 | sing | 1.38Å | 1.42Å | Aromatic |
| C4 | C5 | doub | 1.41Å | 1.40Å | Aromatic |
| N10 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | C7 | sing | 1.47Å | 1.49Å | |
| C1 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C7 | O8 | sing | 1.35Å | 1.31Å | |
| C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C11 | sing | 1.48Å | 1.43Å | Aromatic |
| C12 | N13 | doub | 1.31Å | 1.32Å | Aromatic |
| C12 | C11 | sing | 1.42Å | 1.42Å | Aromatic |
| N13 | N14 | sing | 1.40Å | 1.36Å | Aromatic |
| C11 | C15 | doub | 1.36Å | 1.37Å | Aromatic |
| N14 | C15 | sing | 1.35Å | 1.34Å | Aromatic |
| N14 | C16 | sing | 1.46Å | 1.46Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C16 | H4 | sing | 1.09Å | 1.10Å | |
| C16 | H5 | sing | 1.09Å | 1.10Å | |
| C16 | H6 | sing | 1.09Å | 1.10Å | |
| C19 | H7 | sing | 1.08Å | 1.08Å | |
| C21 | H8 | sing | 1.08Å | 1.08Å | |
| C22 | H9 | sing | 1.08Å | 1.08Å | |
| C6 | H10 | sing | 1.08Å | 1.08Å | |
| O8 | H11 | sing | 0.97Å | 0.95Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F26 | C23 | F25 | 107.9° | 109.4° |
| F26 | C23 | F24 | 103.4° | 109.5° |
| F26 | C23 | C20 | 113.2° | 109.5° |
| F25 | C23 | F24 | 106.8° | 109.4° |
| F25 | C23 | C20 | 111.3° | 109.5° |
| F24 | C23 | C20 | 113.6° | 109.5° |
| C23 | C20 | C21 | 120.6° | 119.9° |
| C23 | C20 | C19 | 120.9° | 119.9° |
| C20 | C21 | C22 | 120.9° | 120.1° |
| C21 | C20 | C19 | 118.5° | 120.1° |
| C20 | C21 | H8 | 119.5° | 120.0° |
| C21 | C22 | C17 | 120.1° | 120.0° |
| C22 | C21 | H8 | 119.5° | 120.0° |
| C21 | C22 | H9 | 119.9° | 120.0° |
| C20 | C19 | C18 | 120.9° | 120.1° |
| C20 | C19 | H7 | 119.5° | 120.0° |
| C22 | C17 | C18 | 119.3° | 119.8° |
| C22 | C17 | N10 | 120.3° | 120.1° |
| C17 | C22 | H9 | 119.9° | 120.0° |
| C19 | C18 | C17 | 120.1° | 119.9° |
| C18 | C19 | H7 | 119.5° | 120.0° |
| C19 | C18 | H12 | 119.9° | 120.1° |
| C2 | C3 | C4 | 119.2° | 120.4° |
| C3 | C2 | C1 | 121.0° | 120.5° |
| C3 | C2 | H1 | 119.5° | 119.7° |
| C2 | C3 | H2 | 120.4° | 119.8° |
| C3 | C4 | N10 | 128.4° | 131.9° |
| C3 | C4 | C5 | 120.8° | 119.5° |
| C4 | C3 | H2 | 120.4° | 119.8° |
| C18 | C17 | N10 | 120.2° | 120.1° |
| C17 | C18 | H12 | 119.9° | 120.0° |
| C17 | N10 | C4 | 125.0° | 124.8° |
| C17 | N10 | C12 | 126.4° | 124.8° |
| C2 | C1 | C7 | 120.1° | 120.1° |
| C2 | C1 | C6 | 119.6° | 119.8° |
| C1 | C2 | H1 | 119.5° | 119.7° |
| O9 | C7 | C1 | 122.2° | 120.0° |
| O9 | C7 | O8 | 123.2° | 120.0° |
| N10 | C4 | C5 | 110.5° | 108.6° |
| C4 | N10 | C12 | 105.3° | 110.4° |
| C4 | C5 | C6 | 119.1° | 120.1° |
| C4 | C5 | C11 | 106.9° | 106.6° |
| N10 | C12 | N13 | 137.4° | 144.3° |
| N10 | C12 | C11 | 110.2° | 108.1° |
| C7 | C1 | C6 | 120.3° | 120.1° |
| C1 | C7 | O8 | 114.6° | 120.0° |
| C1 | C6 | C5 | 120.2° | 119.6° |
| C1 | C6 | H10 | 119.9° | 120.2° |
| C7 | O8 | H11 | 109.5° | 117.0° |
| C6 | C5 | C11 | 134.0° | 133.2° |
| C5 | C6 | H10 | 119.9° | 120.2° |
| C5 | C11 | C12 | 106.2° | 106.3° |
| C5 | C11 | C15 | 149.0° | 145.9° |
| N13 | C12 | C11 | 112.0° | 107.5° |
| C12 | N13 | N14 | 103.8° | 108.6° |
| C12 | C11 | C15 | 104.1° | 107.8° |
| N13 | N14 | C15 | 113.1° | 108.4° |
| N13 | N14 | C16 | 119.3° | 125.8° |
| C11 | C15 | N14 | 106.9° | 107.7° |
| C11 | C15 | H3 | 126.6° | 126.2° |
| C15 | N14 | C16 | 127.5° | 125.8° |
| N14 | C15 | H3 | 126.6° | 126.1° |
| N14 | C16 | H4 | 109.5° | 109.5° |
| N14 | C16 | H5 | 109.4° | 109.5° |
| N14 | C16 | H6 | 109.5° | 109.5° |
| H4 | C16 | H5 | 109.5° | 109.4° |
| H4 | C16 | H6 | 109.5° | 109.5° |
| H5 | C16 | H6 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F26 | C23 | F25 | F24 | 110.6° | 120.0° |
| F26 | C23 | F25 | C20 | 124.9° | 120.0° |
| F26 | C23 | F24 | C20 | 123.2° | 120.1° |
| F26 | C23 | C20 | C21 | 83.3° | 149.9° |
| F26 | C23 | C20 | C19 | 97.4° | 30.0° |
| F25 | C23 | F24 | C20 | 123.1° | 120.0° |
| F25 | C23 | C20 | C21 | 38.6° | 30.0° |
| F25 | C23 | C20 | C19 | 140.8° | 150.0° |
| F24 | C23 | C20 | C21 | 159.1° | 90.0° |
| F24 | C23 | C20 | C19 | 20.2° | 90.0° |
| C23 | C20 | C21 | C19 | 179.4° | 180.0° |
| C23 | C20 | C21 | C22 | 179.6° | 180.0° |
| C23 | C20 | C19 | C18 | 178.8° | 180.0° |
| C23 | C20 | C19 | H7 | 1.2° | 0.2° |
| C23 | C20 | C21 | H8 | 0.4° | 0.0° |
| C20 | C21 | C22 | H8 | 180.0° | 180.0° |
| C20 | C21 | C22 | C17 | 0.8° | 0.1° |
| C21 | C20 | C19 | C18 | 1.9° | 0.0° |
| C21 | C20 | C19 | H7 | 178.1° | 179.8° |
| C20 | C21 | C22 | H9 | 179.3° | 180.0° |
| C22 | C21 | C20 | C19 | 1.1° | 0.1° |
| C21 | C22 | C17 | H9 | 180.0° | 179.9° |
| C21 | C22 | C17 | C18 | 1.2° | 0.1° |
| C21 | C22 | C17 | N10 | 177.1° | 180.0° |
| C20 | C19 | C18 | H7 | 180.0° | 179.8° |
| C20 | C19 | C18 | C17 | 2.4° | 0.0° |
| C19 | C20 | C21 | H8 | 178.9° | 180.0° |
| C20 | C19 | C18 | H12 | 177.6° | 179.7° |
| C22 | C17 | C18 | C19 | 2.0° | 0.0° |
| C22 | C17 | C18 | N10 | 175.9° | 179.9° |
| C22 | C17 | N10 | C4 | 56.5° | 115.0° |
| C22 | C17 | N10 | C12 | 146.8° | 65.0° |
| C17 | C22 | C21 | H8 | 179.3° | 179.9° |
| C22 | C17 | C18 | H12 | 178.0° | 179.7° |
| C19 | C18 | C17 | H12 | 180.0° | 179.7° |
| C19 | C18 | C17 | N10 | 177.9° | 179.9° |
| C2 | C3 | C4 | H2 | 180.0° | 179.9° |
| C3 | C2 | C1 | H1 | 180.0° | 179.9° |
| C2 | C3 | C4 | N10 | 176.4° | 180.0° |
| C2 | C3 | C4 | C5 | 3.4° | 0.0° |
| C3 | C2 | C1 | C7 | 177.0° | 179.9° |
| C3 | C2 | C1 | C6 | 2.3° | 0.2° |
| C3 | C4 | N10 | C17 | 18.3° | 0.0° |
| C4 | C3 | C2 | C1 | 3.4° | 0.1° |
| C3 | C4 | N10 | C5 | 173.5° | 180.0° |
| C3 | C4 | N10 | C12 | 179.0° | 180.0° |
| C3 | C4 | C5 | C6 | 2.4° | 0.3° |
| C3 | C4 | C5 | C11 | 176.3° | 180.0° |
| C4 | C3 | C2 | H1 | 176.7° | 180.0° |
| C18 | C17 | N10 | C4 | 119.4° | 65.0° |
| C18 | C17 | N10 | C12 | 37.4° | 115.1° |
| C17 | C18 | C19 | H7 | 177.7° | 179.8° |
| C18 | C17 | C22 | H9 | 178.8° | 179.9° |
| C17 | N10 | C4 | C12 | 160.7° | 180.0° |
| C17 | N10 | C4 | C5 | 168.2° | 180.0° |
| C17 | N10 | C12 | N13 | 18.7° | 0.0° |
| C17 | N10 | C12 | C11 | 170.3° | 180.0° |
| N10 | C17 | C22 | H9 | 3.0° | 0.1° |
| N10 | C17 | C18 | H12 | 2.1° | 0.2° |
| C2 | C1 | C7 | O9 | 19.1° | 179.7° |
| C2 | C1 | C7 | C6 | 179.4° | 179.7° |
| C2 | C1 | C7 | O8 | 160.9° | 0.2° |
| C2 | C1 | C6 | C5 | 1.3° | 0.6° |
| C1 | C2 | C3 | H2 | 176.6° | 180.0° |
| C2 | C1 | C6 | H10 | 178.7° | 179.8° |
| O9 | C7 | C1 | O8 | 180.0° | 180.0° |
| O9 | C7 | C1 | C6 | 161.6° | 0.0° |
| O9 | C7 | O8 | H11 | 0.0° | 0.0° |
| N10 | C4 | C5 | C6 | 176.5° | 179.7° |
| N10 | C4 | C5 | C11 | 2.2° | 0.0° |
| C4 | N10 | C12 | N13 | 179.1° | 180.0° |
| C4 | N10 | C12 | C11 | 9.9° | 0.0° |
| N10 | C4 | C3 | H2 | 3.6° | 0.0° |
| C5 | C4 | N10 | C12 | 7.4° | 0.0° |
| C4 | C5 | C6 | C1 | 1.4° | 0.6° |
| C4 | C5 | C6 | C11 | 178.3° | 179.5° |
| C4 | C5 | C11 | C12 | 3.9° | 0.0° |
| C4 | C5 | C11 | C15 | 171.8° | 179.9° |
| C5 | C4 | C3 | H2 | 176.6° | 180.0° |
| C4 | C5 | C6 | H10 | 178.6° | 179.7° |
| N10 | C12 | C11 | C5 | 8.8° | 0.0° |
| N10 | C12 | N13 | C11 | 170.9° | 180.0° |
| N10 | C12 | N13 | N14 | 174.9° | 180.0° |
| N10 | C12 | C11 | C15 | 177.6° | 180.0° |
| C7 | C1 | C6 | C5 | 178.0° | 179.7° |
| C7 | C1 | C2 | H1 | 2.9° | 0.0° |
| C7 | C1 | C6 | H10 | 2.0° | 0.0° |
| C1 | C7 | O8 | H11 | 180.0° | 180.0° |
| C6 | C1 | C7 | O8 | 18.5° | 180.0° |
| C1 | C6 | C5 | H10 | 180.0° | 179.7° |
| C1 | C6 | C5 | C11 | 176.9° | 179.8° |
| C6 | C1 | C2 | H1 | 177.7° | 179.7° |
| C6 | C5 | C11 | C12 | 177.7° | 179.6° |
| C6 | C5 | C11 | C15 | 9.8° | 0.5° |
| C5 | C11 | C12 | N13 | 177.8° | 180.0° |
| C5 | C11 | C12 | C15 | 173.6° | 180.0° |
| C5 | C11 | C15 | N14 | 170.5° | 180.0° |
| C5 | C11 | C15 | H3 | 9.5° | 0.1° |
| C11 | C5 | C6 | H10 | 3.1° | 0.2° |
| N13 | C12 | C11 | C15 | 4.2° | 0.0° |
| C12 | N13 | N14 | C15 | 2.4° | 0.0° |
| C12 | N13 | N14 | C16 | 179.5° | 179.9° |
| C11 | C12 | N13 | N14 | 4.0° | 0.0° |
| C12 | C11 | C15 | N14 | 2.5° | 0.0° |
| C12 | C11 | C15 | H3 | 177.5° | 180.0° |
| N13 | N14 | C15 | C11 | 0.2° | 0.1° |
| N13 | N14 | C15 | C16 | 176.8° | 179.9° |
| N13 | N14 | C15 | H3 | 179.8° | 180.0° |
| N13 | N14 | C16 | H4 | 0.0° | 90.0° |
| N13 | N14 | C16 | H5 | 120.0° | 150.0° |
| N13 | N14 | C16 | H6 | 120.0° | 30.1° |
| C11 | C15 | N14 | H3 | 180.0° | 179.9° |
| C11 | C15 | N14 | C16 | 176.6° | 180.0° |
| C15 | N14 | C16 | H4 | 176.7° | 89.9° |
| C15 | N14 | C16 | H5 | 63.3° | 30.1° |
| C15 | N14 | C16 | H6 | 56.7° | 150.0° |
| C16 | N14 | C15 | H3 | 3.4° | 0.1° |
| N14 | C16 | H4 | H5 | 120.0° | 120.0° |
| N14 | C16 | H4 | H6 | 120.0° | 120.0° |
| N14 | C16 | H5 | H6 | 120.0° | 120.0° |
| H1 | C2 | C3 | H2 | 3.3° | 0.1° |
| H4 | C16 | H5 | H6 | 120.0° | 120.0° |
| H7 | C19 | C18 | H12 | 2.4° | 0.1° |
| H8 | C21 | C22 | H9 | 0.7° | 0.1° |
