7UQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N4 | C20 | doub | 1.32Å | 1.34Å | Aromatic |
| N4 | C19 | sing | 1.32Å | 1.31Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| F | C19 | sing | 1.35Å | 1.34Å | |
| C19 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C21 | C22 | doub | 1.39Å | 1.38Å | Aromatic |
| C18 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.51Å | 1.51Å | |
| C17 | O3 | sing | 1.43Å | 1.44Å | |
| C12 | C15 | sing | 1.51Å | 1.52Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| O3 | C16 | sing | 1.36Å | 1.39Å | |
| C15 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | C26 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C23 | sing | 1.39Å | 1.38Å | Aromatic |
| F1 | C23 | sing | 1.35Å | 1.34Å | |
| C23 | C24 | doub | 1.38Å | 1.37Å | Aromatic |
| C26 | C25 | doub | 1.39Å | 1.37Å | Aromatic |
| C13 | C14 | sing | 1.51Å | 1.50Å | |
| C24 | C25 | sing | 1.39Å | 1.36Å | Aromatic |
| C25 | F2 | sing | 1.35Å | 1.35Å | |
| C14 | O2 | doub | 1.21Å | 1.20Å | |
| C12 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H5 | sing | 1.08Å | 1.08Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.08Å | 1.08Å | |
| C21 | H9 | sing | 1.08Å | 1.08Å | |
| C22 | H10 | sing | 1.08Å | 1.08Å | |
| C24 | H11 | sing | 1.08Å | 1.08Å | |
| C26 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | N4 | C19 | 115.6° | 121.7° |
| N4 | C20 | C21 | 123.3° | 120.8° |
| N4 | C20 | H8 | 118.3° | 119.6° |
| N4 | C19 | F | 114.6° | 119.7° |
| N4 | C19 | C18 | 127.9° | 120.7° |
| C20 | C21 | C22 | 118.6° | 119.2° |
| C21 | C20 | H8 | 118.4° | 119.6° |
| C20 | C21 | H9 | 120.7° | 120.4° |
| F | C19 | C18 | 117.5° | 119.7° |
| C19 | C18 | C22 | 114.1° | 119.2° |
| C19 | C18 | C17 | 124.8° | 120.4° |
| C21 | C22 | C18 | 120.5° | 118.4° |
| C22 | C21 | H9 | 120.7° | 120.4° |
| C21 | C22 | H10 | 119.8° | 120.8° |
| C22 | C18 | C17 | 121.1° | 120.4° |
| C18 | C22 | H10 | 119.7° | 120.8° |
| C18 | C17 | O3 | 117.0° | 109.4° |
| C18 | C17 | H6 | 107.6° | 109.5° |
| C18 | C17 | H7 | 107.5° | 109.5° |
| C17 | O3 | C16 | 112.2° | 116.9° |
| O3 | C17 | H6 | 107.6° | 109.5° |
| O3 | C17 | H7 | 107.6° | 109.5° |
| C15 | C12 | C13 | 102.0° | 109.5° |
| C12 | C15 | C16 | 116.1° | 120.0° |
| C12 | C15 | C26 | 125.0° | 120.0° |
| C15 | C12 | H1 | 111.3° | 109.4° |
| C15 | C12 | H2 | 111.3° | 109.5° |
| C12 | C13 | C14 | 113.7° | 109.5° |
| C13 | C12 | H1 | 111.3° | 109.5° |
| C13 | C12 | H2 | 111.3° | 109.5° |
| C12 | C13 | H3 | 108.4° | 109.5° |
| C12 | C13 | H4 | 108.4° | 109.4° |
| O3 | C16 | C15 | 118.8° | 120.0° |
| O3 | C16 | C23 | 122.3° | 120.0° |
| C16 | C15 | C26 | 118.8° | 120.0° |
| C15 | C16 | C23 | 118.9° | 119.9° |
| C15 | C26 | C25 | 118.7° | 120.1° |
| C15 | C26 | H12 | 120.6° | 120.0° |
| C16 | C23 | F1 | 117.9° | 120.0° |
| C16 | C23 | C24 | 123.2° | 119.9° |
| F1 | C23 | C24 | 118.8° | 120.0° |
| C23 | C24 | C25 | 116.4° | 120.0° |
| C23 | C24 | H11 | 121.8° | 120.0° |
| C26 | C25 | C24 | 123.8° | 120.1° |
| C26 | C25 | F2 | 118.6° | 120.0° |
| C25 | C26 | H12 | 120.6° | 120.0° |
| C13 | C14 | O2 | 126.4° | 120.0° |
| C14 | C13 | H3 | 108.4° | 109.5° |
| C14 | C13 | H4 | 108.4° | 109.4° |
| C13 | C14 | H5 | 116.8° | 120.1° |
| C24 | C25 | F2 | 117.6° | 120.0° |
| C25 | C24 | H11 | 121.8° | 120.0° |
| O2 | C14 | H5 | 116.8° | 120.0° |
| H1 | C12 | H2 | 109.5° | 109.4° |
| H3 | C13 | H4 | 109.5° | 109.5° |
| H6 | C17 | H7 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N4 | C20 | C21 | H8 | 180.0° | 179.9° |
| C20 | N4 | C19 | F | 176.7° | 180.0° |
| C20 | N4 | C19 | C18 | 0.7° | 0.1° |
| N4 | C20 | C21 | C22 | 0.9° | 0.1° |
| N4 | C20 | C21 | H9 | 179.1° | 179.9° |
| C19 | N4 | C20 | C21 | 0.3° | 0.0° |
| N4 | C19 | F | C18 | 177.7° | 179.9° |
| N4 | C19 | C18 | C22 | 1.0° | 0.1° |
| N4 | C19 | C18 | C17 | 177.8° | 179.9° |
| C19 | N4 | C20 | H8 | 179.7° | 179.9° |
| C20 | C21 | C22 | H9 | 180.0° | 180.0° |
| C20 | C21 | C22 | C18 | 0.6° | 0.1° |
| C20 | C21 | C22 | H10 | 179.4° | 180.0° |
| F | C19 | C18 | C22 | 176.4° | 180.0° |
| F | C19 | C18 | C17 | 0.5° | 0.1° |
| C19 | C18 | C22 | C21 | 0.2° | 0.0° |
| C19 | C18 | C22 | C17 | 177.0° | 180.0° |
| C19 | C18 | C17 | O3 | 83.6° | 180.0° |
| C19 | C18 | C17 | H6 | 37.5° | 59.9° |
| C19 | C18 | C17 | H7 | 155.3° | 60.0° |
| C19 | C18 | C22 | H10 | 179.7° | 179.9° |
| C21 | C22 | C18 | H10 | 180.0° | 180.0° |
| C21 | C22 | C18 | C17 | 177.2° | 180.0° |
| C22 | C21 | C20 | H8 | 179.1° | 180.0° |
| C22 | C18 | C17 | O3 | 99.8° | 0.0° |
| C22 | C18 | C17 | H6 | 139.2° | 120.0° |
| C22 | C18 | C17 | H7 | 21.3° | 120.0° |
| C18 | C22 | C21 | H9 | 179.4° | 180.0° |
| C18 | C17 | O3 | H6 | 121.1° | 120.1° |
| C18 | C17 | O3 | H7 | 121.1° | 120.0° |
| C18 | C17 | O3 | C16 | 170.8° | 180.0° |
| C18 | C17 | H6 | H7 | 116.6° | 120.0° |
| C17 | C18 | C22 | H10 | 2.7° | 0.0° |
| C17 | O3 | C16 | C15 | 104.5° | 90.0° |
| C17 | O3 | C16 | C23 | 78.2° | 90.1° |
| O3 | C17 | H6 | H7 | 116.6° | 120.0° |
| C15 | C12 | C13 | H1 | 118.8° | 120.0° |
| C15 | C12 | C13 | H2 | 118.8° | 120.1° |
| C12 | C15 | C16 | O3 | 10.7° | 0.1° |
| C12 | C15 | C16 | C26 | 176.9° | 179.7° |
| C12 | C15 | C16 | C23 | 171.9° | 180.0° |
| C12 | C15 | C26 | C25 | 173.1° | 179.7° |
| C15 | C12 | C13 | C14 | 20.2° | 180.0° |
| C15 | C12 | H1 | H2 | 123.4° | 120.0° |
| C15 | C12 | C13 | H3 | 140.8° | 59.9° |
| C15 | C12 | C13 | H4 | 100.4° | 60.1° |
| C12 | C15 | C26 | H12 | 6.9° | 0.0° |
| C13 | C12 | C15 | C16 | 107.8° | 85.0° |
| C13 | C12 | C15 | C26 | 75.6° | 95.3° |
| C12 | C13 | C14 | H3 | 120.6° | 120.1° |
| C12 | C13 | C14 | H4 | 120.6° | 119.9° |
| C12 | C13 | C14 | O2 | 69.3° | 125.0° |
| C13 | C12 | H1 | H2 | 123.5° | 120.0° |
| C12 | C13 | H3 | H4 | 118.0° | 120.0° |
| C12 | C13 | C14 | H5 | 110.7° | 55.0° |
| O3 | C16 | C15 | C23 | 177.4° | 179.9° |
| O3 | C16 | C15 | C26 | 172.4° | 179.8° |
| O3 | C16 | C23 | F1 | 9.9° | 0.1° |
| O3 | C16 | C23 | C24 | 173.8° | 179.9° |
| C16 | O3 | C17 | H6 | 49.7° | 60.0° |
| C16 | O3 | C17 | H7 | 68.1° | 60.0° |
| C15 | C16 | C23 | F1 | 172.8° | 180.0° |
| C15 | C16 | C23 | C24 | 3.5° | 0.1° |
| C16 | C15 | C26 | C25 | 3.5° | 0.6° |
| C16 | C15 | C12 | H1 | 11.0° | 35.0° |
| C16 | C15 | C12 | H2 | 133.4° | 154.9° |
| C16 | C15 | C26 | H12 | 176.5° | 179.7° |
| C26 | C15 | C16 | C23 | 5.0° | 0.3° |
| C15 | C26 | C25 | H12 | 180.0° | 179.7° |
| C15 | C26 | C25 | C24 | 0.3° | 0.6° |
| C15 | C26 | C25 | F2 | 178.2° | 179.7° |
| C26 | C15 | C12 | H1 | 165.7° | 144.7° |
| C26 | C15 | C12 | H2 | 43.3° | 24.8° |
| C16 | C23 | F1 | C24 | 176.5° | 180.0° |
| C16 | C23 | C24 | C25 | 0.3° | 0.1° |
| C16 | C23 | C24 | H11 | 179.7° | 180.0° |
| F1 | C23 | C24 | C25 | 176.0° | 180.0° |
| F1 | C23 | C24 | H11 | 4.1° | 0.0° |
| C23 | C24 | C25 | C26 | 1.3° | 0.3° |
| C23 | C24 | C25 | H11 | 180.0° | 180.0° |
| C23 | C24 | C25 | F2 | 179.9° | 180.0° |
| C26 | C25 | C24 | F2 | 178.6° | 179.7° |
| C26 | C25 | C24 | H11 | 178.7° | 179.7° |
| C13 | C14 | O2 | H5 | 180.0° | 180.0° |
| C14 | C13 | C12 | H1 | 98.5° | 60.0° |
| C14 | C13 | C12 | H2 | 139.0° | 59.9° |
| C14 | C13 | H3 | H4 | 118.1° | 120.0° |
| C24 | C25 | C26 | H12 | 179.7° | 179.7° |
| F2 | C25 | C24 | H11 | 0.1° | 0.0° |
| F2 | C25 | C26 | H12 | 1.8° | 0.0° |
| O2 | C14 | C13 | H3 | 51.3° | 4.9° |
| O2 | C14 | C13 | H4 | 170.1° | 115.1° |
| H1 | C12 | C13 | H3 | 22.1° | 60.0° |
| H1 | C12 | C13 | H4 | 140.8° | 180.0° |
| H2 | C12 | C13 | H3 | 100.4° | 180.0° |
| H2 | C12 | C13 | H4 | 18.4° | 60.0° |
| H3 | C13 | C14 | H5 | 128.7° | 175.0° |
| H4 | C13 | C14 | H5 | 9.9° | 65.0° |
| H8 | C20 | C21 | H9 | 0.9° | 0.0° |
| H9 | C21 | C22 | H10 | 0.6° | 0.0° |
