7UW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F | C21 | sing | 1.35Å | 1.36Å | |
| N4 | C21 | doub | 1.32Å | 1.30Å | Aromatic |
| N4 | C20 | sing | 1.32Å | 1.34Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.41Å | Aromatic |
| C22 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.51Å | 1.50Å | |
| C17 | O3 | sing | 1.43Å | 1.45Å | |
| C12 | C15 | sing | 1.51Å | 1.53Å | |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| 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 |
| C13 | C14 | sing | 1.51Å | 1.49Å | |
| C26 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | F1 | sing | 1.35Å | 1.35Å | |
| C23 | C24 | doub | 1.38Å | 1.36Å | Aromatic |
| C25 | C24 | sing | 1.39Å | 1.36Å | Aromatic |
| C25 | F2 | sing | 1.35Å | 1.35Å | |
| C14 | O2 | doub | 1.21Å | 1.19Å | |
| 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 | |
| C19 | H8 | sing | 1.08Å | 1.08Å | |
| C20 | 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) |
| F | C21 | N4 | 114.6° | 119.7° |
| F | C21 | C22 | 114.9° | 119.6° |
| C21 | N4 | C20 | 113.4° | 121.7° |
| N4 | C21 | C22 | 130.4° | 120.7° |
| N4 | C20 | C19 | 123.9° | 120.8° |
| N4 | C20 | H9 | 118.0° | 119.6° |
| C21 | C22 | C18 | 113.6° | 119.1° |
| C21 | C22 | H10 | 123.2° | 120.4° |
| C22 | C18 | C19 | 118.9° | 118.4° |
| C22 | C18 | C17 | 120.5° | 120.8° |
| C18 | C22 | H10 | 123.2° | 120.4° |
| C20 | C19 | C18 | 119.8° | 119.2° |
| C20 | C19 | H8 | 120.1° | 120.4° |
| C19 | C20 | H9 | 118.0° | 119.6° |
| C19 | C18 | C17 | 120.7° | 120.8° |
| C18 | C19 | H8 | 120.1° | 120.4° |
| C18 | C17 | O3 | 113.3° | 109.5° |
| C18 | C17 | H6 | 108.5° | 109.5° |
| C18 | C17 | H7 | 108.5° | 109.5° |
| C17 | O3 | C16 | 112.3° | 117.1° |
| O3 | C17 | H6 | 108.5° | 109.5° |
| O3 | C17 | H7 | 108.5° | 109.4° |
| C15 | C12 | C13 | 101.7° | 109.5° |
| C12 | C15 | C16 | 114.5° | 120.0° |
| C12 | C15 | C26 | 127.1° | 120.0° |
| C15 | C12 | H1 | 111.4° | 109.4° |
| C15 | C12 | H2 | 111.4° | 109.5° |
| C12 | C13 | C14 | 111.6° | 109.5° |
| C13 | C12 | H1 | 111.4° | 109.5° |
| C13 | C12 | H2 | 111.4° | 109.5° |
| C12 | C13 | H3 | 108.9° | 109.5° |
| C12 | C13 | H4 | 108.9° | 109.4° |
| O3 | C16 | C15 | 118.9° | 120.1° |
| O3 | C16 | C23 | 121.2° | 120.0° |
| C16 | C15 | C26 | 117.9° | 120.0° |
| C15 | C16 | C23 | 119.9° | 119.9° |
| C15 | C26 | C25 | 118.7° | 120.1° |
| C15 | C26 | H12 | 120.6° | 120.0° |
| C16 | C23 | F1 | 118.3° | 120.1° |
| C16 | C23 | C24 | 122.6° | 119.9° |
| C13 | C14 | O2 | 126.2° | 120.0° |
| C14 | C13 | H3 | 108.9° | 109.5° |
| C14 | C13 | H4 | 108.9° | 109.5° |
| C13 | C14 | H5 | 116.9° | 120.0° |
| C26 | C25 | C24 | 123.9° | 120.1° |
| C26 | C25 | F2 | 118.8° | 120.0° |
| C25 | C26 | H12 | 120.6° | 119.9° |
| F1 | C23 | C24 | 119.1° | 120.0° |
| C23 | C24 | C25 | 116.6° | 120.0° |
| C23 | C24 | H11 | 121.7° | 120.0° |
| C24 | C25 | F2 | 116.9° | 119.9° |
| C25 | C24 | H11 | 121.7° | 120.0° |
| O2 | C14 | H5 | 116.9° | 120.0° |
| H1 | C12 | H2 | 109.5° | 109.5° |
| 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) |
| F | C21 | N4 | C22 | 176.2° | 180.0° |
| F | C21 | N4 | C20 | 174.7° | 180.0° |
| F | C21 | C22 | C18 | 174.6° | 180.0° |
| F | C21 | C22 | H10 | 5.4° | 0.0° |
| N4 | C21 | C22 | C18 | 1.6° | 0.0° |
| C21 | N4 | C20 | C19 | 0.3° | 0.1° |
| C21 | N4 | C20 | H9 | 179.7° | 179.9° |
| N4 | C21 | C22 | H10 | 178.4° | 180.0° |
| C20 | N4 | C21 | C22 | 1.5° | 0.1° |
| N4 | C20 | C19 | H9 | 180.0° | 180.0° |
| N4 | C20 | C19 | C18 | 0.5° | 0.1° |
| N4 | C20 | C19 | H8 | 179.5° | 179.9° |
| C21 | C22 | C18 | H10 | 180.0° | 180.0° |
| C21 | C22 | C18 | C19 | 0.6° | 0.0° |
| C21 | C22 | C18 | C17 | 177.1° | 180.0° |
| C22 | C18 | C19 | C20 | 0.3° | 0.0° |
| C22 | C18 | C19 | C17 | 177.7° | 180.0° |
| C22 | C18 | C17 | O3 | 78.4° | 90.0° |
| C22 | C18 | C17 | H6 | 42.2° | 150.0° |
| C22 | C18 | C17 | H7 | 161.0° | 30.0° |
| C22 | C18 | C19 | H8 | 179.7° | 180.0° |
| C20 | C19 | C18 | H8 | 180.0° | 180.0° |
| C20 | C19 | C18 | C17 | 177.9° | 180.0° |
| C19 | C18 | C17 | O3 | 104.0° | 90.0° |
| C19 | C18 | C17 | H6 | 135.4° | 30.0° |
| C19 | C18 | C17 | H7 | 16.6° | 150.0° |
| C18 | C19 | C20 | H9 | 179.6° | 180.0° |
| C19 | C18 | C22 | H10 | 179.4° | 180.0° |
| C18 | C17 | O3 | H6 | 120.6° | 120.0° |
| C18 | C17 | O3 | H7 | 120.5° | 120.0° |
| C18 | C17 | O3 | C16 | 153.5° | 180.0° |
| C18 | C17 | H6 | H7 | 118.2° | 120.0° |
| C17 | C18 | C19 | H8 | 2.1° | 0.0° |
| C17 | C18 | C22 | H10 | 2.9° | 0.0° |
| C17 | O3 | C16 | C15 | 107.1° | 89.9° |
| C17 | O3 | C16 | C23 | 72.9° | 90.0° |
| O3 | C17 | H6 | H7 | 118.3° | 119.9° |
| C15 | C12 | C13 | H1 | 118.7° | 119.9° |
| C15 | C12 | C13 | H2 | 118.7° | 120.0° |
| C12 | C15 | C16 | O3 | 11.2° | 0.0° |
| C12 | C15 | C16 | C26 | 172.9° | 179.8° |
| C12 | C15 | C16 | C23 | 168.8° | 180.0° |
| C15 | C12 | C13 | C14 | 19.8° | 180.0° |
| C12 | C15 | C26 | C25 | 165.1° | 179.8° |
| C15 | C12 | H1 | H2 | 123.6° | 119.9° |
| C15 | C12 | C13 | H3 | 140.1° | 60.0° |
| C15 | C12 | C13 | H4 | 100.5° | 60.0° |
| C12 | C15 | C26 | H12 | 14.9° | 0.1° |
| C13 | C12 | C15 | C16 | 101.1° | 85.0° |
| C13 | C12 | C15 | C26 | 86.8° | 95.2° |
| C12 | C13 | C14 | H3 | 120.3° | 120.0° |
| C12 | C13 | C14 | H4 | 120.3° | 120.0° |
| C12 | C13 | C14 | O2 | 70.2° | 125.0° |
| C13 | C12 | H1 | H2 | 123.6° | 120.1° |
| C12 | C13 | H3 | H4 | 119.0° | 120.0° |
| C12 | C13 | C14 | H5 | 109.8° | 55.0° |
| O3 | C16 | C15 | C23 | 180.0° | 180.0° |
| O3 | C16 | C15 | C26 | 175.9° | 179.8° |
| O3 | C16 | C23 | F1 | 0.6° | 0.0° |
| O3 | C16 | C23 | C24 | 179.5° | 180.0° |
| C16 | O3 | C17 | H6 | 32.9° | 59.9° |
| C16 | O3 | C17 | H7 | 86.0° | 60.0° |
| C16 | C15 | C26 | C25 | 6.8° | 0.4° |
| C15 | C16 | C23 | F1 | 179.5° | 180.0° |
| C15 | C16 | C23 | C24 | 0.5° | 0.0° |
| C16 | C15 | C12 | H1 | 17.6° | 35.1° |
| C16 | C15 | C12 | H2 | 140.1° | 155.0° |
| C16 | C15 | C26 | H12 | 173.2° | 179.7° |
| C26 | C15 | C16 | C23 | 4.1° | 0.2° |
| C15 | C26 | C25 | H12 | 180.0° | 179.9° |
| C15 | C26 | C25 | C24 | 5.3° | 0.4° |
| C15 | C26 | C25 | F2 | 167.8° | 179.7° |
| C26 | C15 | C12 | H1 | 154.5° | 144.8° |
| C26 | C15 | C12 | H2 | 32.0° | 24.8° |
| C16 | C23 | F1 | C24 | 180.0° | 180.0° |
| C16 | C23 | C24 | C25 | 2.2° | 0.0° |
| C16 | C23 | C24 | H11 | 177.8° | 180.0° |
| C13 | C14 | O2 | H5 | 180.0° | 180.0° |
| C14 | C13 | C12 | H1 | 99.0° | 60.0° |
| C14 | C13 | C12 | H2 | 138.5° | 60.0° |
| C14 | C13 | H3 | H4 | 119.0° | 120.0° |
| C26 | C25 | C24 | C23 | 0.7° | 0.2° |
| C26 | C25 | C24 | F2 | 173.3° | 179.9° |
| C26 | C25 | C24 | H11 | 179.3° | 179.8° |
| F1 | C23 | C24 | C25 | 177.7° | 180.0° |
| F1 | C23 | C24 | H11 | 2.3° | 0.0° |
| C23 | C24 | C25 | H11 | 180.0° | 180.0° |
| C23 | C24 | C25 | F2 | 172.5° | 179.9° |
| C24 | C25 | C26 | H12 | 174.7° | 179.7° |
| F2 | C25 | C24 | H11 | 7.5° | 0.1° |
| F2 | C25 | C26 | H12 | 12.2° | 0.2° |
| O2 | C14 | C13 | H3 | 50.1° | 5.0° |
| O2 | C14 | C13 | H4 | 169.5° | 115.0° |
| H1 | C12 | C13 | H3 | 21.4° | 60.0° |
| H1 | C12 | C13 | H4 | 140.7° | 180.0° |
| H2 | C12 | C13 | H3 | 101.2° | 180.0° |
| H2 | C12 | C13 | H4 | 18.2° | 60.0° |
| H3 | C13 | C14 | H5 | 129.9° | 174.9° |
| H4 | C13 | C14 | H5 | 10.5° | 65.0° |
| H8 | C19 | C20 | H9 | 0.4° | 0.1° |
