FX2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F2 | C20 | sing | 1.40Å | 1.32Å | |
| F1 | C20 | sing | 1.40Å | 1.32Å | |
| C20 | F | sing | 1.40Å | 1.32Å | |
| C20 | O2 | sing | 1.43Å | 1.43Å | |
| O2 | C17 | sing | 1.36Å | 1.38Å | |
| C16 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.51Å | 1.51Å | |
| C13 | N2 | sing | 1.46Å | 1.46Å | |
| N2 | C12 | sing | 1.34Å | 1.33Å | Aromatic |
| N2 | N1 | sing | 1.40Å | 1.40Å | Aromatic |
| C12 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| N1 | C11 | doub | 1.30Å | 1.35Å | Aromatic |
| C21 | C8 | sing | 1.53Å | 1.51Å | |
| C10 | C11 | sing | 1.41Å | 1.40Å | Aromatic |
| C10 | C7 | sing | 1.47Å | 1.50Å | |
| C8 | C7 | sing | 1.51Å | 1.51Å | |
| C8 | C6 | sing | 1.52Å | 1.49Å | |
| C7 | N | doub | 1.30Å | 1.35Å | |
| O | C6 | doub | 1.21Å | 1.25Å | |
| C6 | C5 | sing | 1.47Å | 1.49Å | |
| N | C4 | sing | 1.36Å | 1.34Å | |
| C4 | C5 | doub | 1.42Å | 1.49Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.41Å | Aromatic |
| C | C1 | doub | 1.37Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | O1 | sing | 1.36Å | 1.38Å | |
| C9 | O1 | sing | 1.43Å | 1.43Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C18 | H7 | sing | 1.08Å | 1.08Å | |
| C19 | H8 | sing | 1.08Å | 1.08Å | |
| C21 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.08Å | 1.08Å | |
| C8 | H17 | sing | 1.09Å | 1.10Å | |
| C | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F2 | C20 | F1 | 109.1° | 109.4° |
| F2 | C20 | F | 109.4° | 109.5° |
| F2 | C20 | O2 | 109.6° | 109.5° |
| F1 | C20 | F | 109.8° | 109.5° |
| F1 | C20 | O2 | 108.3° | 109.5° |
| F | C20 | O2 | 110.6° | 109.5° |
| C20 | O2 | C17 | 125.2° | 117.0° |
| O2 | C17 | C16 | 121.9° | 120.1° |
| O2 | C17 | C18 | 118.2° | 120.0° |
| C17 | C16 | C15 | 120.1° | 119.9° |
| C16 | C17 | C18 | 119.9° | 119.9° |
| C17 | C16 | H12 | 119.9° | 120.1° |
| C16 | C15 | C14 | 119.8° | 120.1° |
| C15 | C16 | H12 | 120.0° | 120.0° |
| C16 | C15 | H13 | 120.1° | 120.0° |
| C17 | C18 | C19 | 120.1° | 119.9° |
| C17 | C18 | H7 | 119.9° | 120.0° |
| C15 | C14 | C19 | 120.9° | 120.1° |
| C15 | C14 | C13 | 119.0° | 120.0° |
| C14 | C15 | H13 | 120.1° | 119.9° |
| C18 | C19 | C14 | 119.3° | 120.1° |
| C19 | C18 | H7 | 119.9° | 120.0° |
| C18 | C19 | H8 | 120.4° | 119.9° |
| C19 | C14 | C13 | 120.1° | 119.9° |
| C14 | C19 | H8 | 120.4° | 120.0° |
| C14 | C13 | N2 | 110.1° | 109.5° |
| C14 | C13 | H14 | 109.3° | 109.4° |
| C14 | C13 | H15 | 109.3° | 109.4° |
| C13 | N2 | C12 | 132.7° | 125.8° |
| C13 | N2 | N1 | 115.6° | 125.7° |
| N2 | C13 | H14 | 109.3° | 109.5° |
| N2 | C13 | H15 | 109.3° | 109.5° |
| C12 | N2 | N1 | 111.7° | 108.5° |
| N2 | C12 | C10 | 106.2° | 107.4° |
| N2 | C12 | H6 | 126.9° | 126.3° |
| N2 | N1 | C11 | 105.4° | 109.0° |
| C12 | C10 | C11 | 107.7° | 107.1° |
| C12 | C10 | C7 | 124.0° | 126.5° |
| C10 | C12 | H6 | 126.9° | 126.3° |
| N1 | C11 | C10 | 109.0° | 108.0° |
| N1 | C11 | H16 | 125.5° | 126.0° |
| C21 | C8 | C7 | 122.9° | 109.6° |
| C21 | C8 | C6 | 119.4° | 109.6° |
| C8 | C21 | H9 | 109.5° | 109.5° |
| C8 | C21 | H10 | 109.5° | 109.5° |
| C8 | C21 | H11 | 109.5° | 109.5° |
| C21 | C8 | H17 | 90.1° | 109.6° |
| C11 | C10 | C7 | 128.2° | 126.4° |
| C10 | C11 | H16 | 125.5° | 126.0° |
| C10 | C7 | C8 | 124.0° | 118.7° |
| C10 | C7 | N | 115.5° | 118.6° |
| C7 | C8 | C6 | 117.7° | 108.7° |
| C8 | C7 | N | 120.5° | 122.7° |
| C7 | C8 | H17 | 90.1° | 109.6° |
| C8 | C6 | O | 121.6° | 121.9° |
| C8 | C6 | C5 | 117.7° | 116.2° |
| C6 | C8 | H17 | 90.1° | 109.8° |
| C7 | N | C4 | 124.9° | 123.6° |
| O | C6 | C5 | 120.8° | 121.9° |
| C6 | C5 | C4 | 118.2° | 117.8° |
| C6 | C5 | C | 122.8° | 121.8° |
| N | C4 | C5 | 121.0° | 119.9° |
| N | C4 | C3 | 120.0° | 121.2° |
| C5 | C4 | C3 | 118.9° | 119.0° |
| C4 | C5 | C | 119.0° | 120.4° |
| C4 | C3 | C2 | 120.4° | 119.7° |
| C4 | C3 | H2 | 119.8° | 120.2° |
| C5 | C | C1 | 119.9° | 119.7° |
| C5 | C | H18 | 120.1° | 120.2° |
| C3 | C2 | C1 | 120.3° | 120.8° |
| C3 | C2 | O1 | 121.9° | 119.6° |
| C2 | C3 | H2 | 119.8° | 120.1° |
| C | C1 | C2 | 121.5° | 120.5° |
| C | C1 | H1 | 119.3° | 119.8° |
| C1 | C | H18 | 120.1° | 120.2° |
| C1 | C2 | O1 | 117.8° | 119.6° |
| C2 | C1 | H1 | 119.2° | 119.7° |
| C2 | O1 | C9 | 124.2° | 117.0° |
| O1 | C9 | H3 | 109.5° | 109.5° |
| O1 | C9 | H4 | 109.5° | 109.4° |
| O1 | C9 | H5 | 109.5° | 109.4° |
| H3 | C9 | H4 | 109.5° | 109.5° |
| H3 | C9 | H5 | 109.5° | 109.5° |
| H4 | C9 | H5 | 109.5° | 109.4° |
| H9 | C21 | H10 | 109.4° | 109.4° |
| H9 | C21 | H11 | 109.5° | 109.4° |
| H10 | C21 | H11 | 109.5° | 109.5° |
| H14 | C13 | H15 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F2 | C20 | F1 | F | 119.9° | 120.0° |
| F2 | C20 | F1 | O2 | 119.2° | 120.0° |
| F2 | C20 | F | O2 | 120.8° | 120.0° |
| F2 | C20 | O2 | C17 | 78.3° | 180.0° |
| F1 | C20 | F | O2 | 119.5° | 120.0° |
| F1 | C20 | O2 | C17 | 162.7° | 60.0° |
| F | C20 | O2 | C17 | 42.3° | 60.0° |
| C20 | O2 | C17 | C16 | 17.7° | 0.3° |
| C20 | O2 | C17 | C18 | 162.9° | 180.0° |
| O2 | C17 | C16 | C18 | 179.4° | 179.7° |
| O2 | C17 | C16 | C15 | 179.9° | 179.7° |
| O2 | C17 | C18 | C19 | 179.8° | 180.0° |
| O2 | C17 | C18 | H7 | 0.2° | 0.0° |
| O2 | C17 | C16 | H12 | 0.1° | 0.3° |
| C17 | C16 | C15 | H12 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 0.8° | 0.5° |
| C16 | C17 | C18 | C19 | 0.3° | 0.3° |
| C16 | C17 | C18 | H7 | 179.6° | 179.8° |
| C17 | C16 | C15 | H13 | 179.2° | 180.0° |
| C15 | C16 | C17 | C18 | 0.7° | 0.0° |
| C16 | C15 | C14 | H13 | 180.0° | 179.4° |
| C16 | C15 | C14 | C19 | 0.6° | 0.7° |
| C16 | C15 | C14 | C13 | 179.6° | 180.0° |
| C17 | C18 | C19 | H7 | 180.0° | 179.9° |
| C17 | C18 | C19 | C14 | 0.1° | 0.1° |
| C17 | C18 | C19 | H8 | 179.9° | 180.0° |
| C18 | C17 | C16 | H12 | 179.3° | 180.0° |
| C15 | C14 | C19 | C18 | 0.2° | 0.4° |
| C15 | C14 | C19 | C13 | 179.8° | 179.3° |
| C15 | C14 | C13 | N2 | 78.8° | 90.0° |
| C15 | C14 | C19 | H8 | 179.7° | 179.5° |
| C14 | C15 | C16 | H12 | 179.2° | 179.5° |
| C15 | C14 | C13 | H14 | 161.1° | 149.9° |
| C15 | C14 | C13 | H15 | 41.3° | 30.0° |
| C18 | C19 | C14 | H8 | 180.0° | 179.8° |
| C18 | C19 | C14 | C13 | 180.0° | 179.7° |
| C19 | C14 | C13 | N2 | 101.0° | 89.3° |
| C14 | C19 | C18 | H7 | 179.9° | 179.9° |
| C19 | C14 | C15 | H13 | 179.4° | 179.8° |
| C19 | C14 | C13 | H14 | 19.1° | 30.8° |
| C19 | C14 | C13 | H15 | 139.0° | 150.7° |
| C14 | C13 | N2 | H14 | 120.1° | 120.0° |
| C14 | C13 | N2 | H15 | 120.1° | 120.0° |
| C14 | C13 | N2 | C12 | 127.7° | 125.0° |
| C14 | C13 | N2 | N1 | 52.7° | 55.0° |
| C13 | C14 | C19 | H8 | 0.0° | 0.2° |
| C13 | C14 | C15 | H13 | 0.4° | 0.6° |
| C14 | C13 | H14 | H15 | 119.7° | 119.9° |
| C13 | N2 | C12 | N1 | 179.7° | 180.0° |
| C13 | N2 | C12 | C10 | 179.7° | 180.0° |
| C13 | N2 | N1 | C11 | 179.7° | 180.0° |
| C13 | N2 | C12 | H6 | 0.3° | 0.2° |
| N2 | C13 | H14 | H15 | 119.7° | 120.1° |
| N2 | C12 | C10 | H6 | 180.0° | 179.8° |
| C12 | N2 | N1 | C11 | 0.1° | 0.0° |
| N2 | C12 | C10 | C11 | 1.0° | 0.0° |
| N2 | C12 | C10 | C7 | 179.3° | 179.7° |
| C12 | N2 | C13 | H14 | 112.2° | 5.0° |
| C12 | N2 | C13 | H15 | 7.6° | 115.0° |
| N1 | N2 | C12 | C10 | 0.6° | 0.0° |
| N2 | N1 | C11 | C10 | 0.7° | 0.0° |
| N1 | N2 | C12 | H6 | 179.4° | 179.8° |
| N1 | N2 | C13 | H14 | 67.5° | 175.0° |
| N1 | N2 | C13 | H15 | 172.7° | 65.0° |
| N2 | N1 | C11 | H16 | 179.3° | 180.0° |
| C12 | C10 | C11 | N1 | 1.1° | 0.0° |
| C12 | C10 | C11 | C7 | 178.2° | 179.7° |
| C12 | C10 | C7 | C8 | 138.8° | 179.7° |
| C12 | C10 | C7 | N | 41.1° | 0.0° |
| C12 | C10 | C11 | H16 | 178.9° | 180.0° |
| N1 | C11 | C10 | H16 | 180.0° | 180.0° |
| N1 | C11 | C10 | C7 | 179.3° | 179.7° |
| C21 | C8 | C7 | C10 | 0.4° | 88.1° |
| C21 | C8 | C7 | C6 | 179.8° | 119.7° |
| C21 | C8 | C7 | H17 | 90.1° | 120.3° |
| C21 | C8 | C6 | H17 | 90.1° | 120.4° |
| C21 | C8 | C7 | N | 179.6° | 92.1° |
| C21 | C8 | C6 | O | 0.3° | 98.3° |
| C21 | C8 | C6 | C5 | 179.6° | 82.0° |
| C8 | C21 | H9 | H10 | 120.0° | 120.1° |
| C8 | C21 | H9 | H11 | 120.0° | 120.0° |
| C8 | C21 | H10 | H11 | 120.0° | 120.1° |
| C11 | C10 | C7 | C8 | 43.3° | 0.0° |
| C11 | C10 | C7 | N | 136.7° | 179.7° |
| C11 | C10 | C12 | H6 | 179.0° | 179.8° |
| C10 | C7 | C8 | N | 180.0° | 179.7° |
| C10 | C7 | C8 | C6 | 179.8° | 152.1° |
| C10 | C7 | N | C4 | 179.9° | 176.7° |
| C7 | C10 | C12 | H6 | 0.7° | 0.1° |
| C7 | C10 | C11 | H16 | 0.8° | 0.3° |
| C10 | C7 | C8 | H17 | 89.7° | 32.2° |
| C7 | C8 | C6 | H17 | 90.1° | 119.8° |
| C7 | C8 | C6 | O | 180.0° | 141.9° |
| C7 | C8 | C6 | C5 | 0.2° | 37.8° |
| C8 | C7 | N | C4 | 0.1° | 3.0° |
| C7 | C8 | C21 | H9 | 180.0° | 60.0° |
| C7 | C8 | C21 | H10 | 60.0° | 180.0° |
| C7 | C8 | C21 | H11 | 60.0° | 60.0° |
| C6 | C8 | C7 | N | 0.2° | 27.6° |
| C8 | C6 | O | C5 | 179.8° | 179.7° |
| C8 | C6 | C5 | C4 | 0.1° | 26.7° |
| C8 | C6 | C5 | C | 179.8° | 153.1° |
| C6 | C8 | C21 | H9 | 0.2° | 179.1° |
| C6 | C8 | C21 | H10 | 119.8° | 60.9° |
| C6 | C8 | C21 | H11 | 120.2° | 59.2° |
| C7 | N | C4 | C5 | 0.0° | 12.5° |
| C7 | N | C4 | C3 | 179.8° | 167.7° |
| N | C7 | C8 | H17 | 90.3° | 147.5° |
| O | C6 | C5 | C4 | 180.0° | 153.0° |
| O | C6 | C5 | C | 0.3° | 27.1° |
| O | C6 | C8 | H17 | 89.8° | 22.1° |
| C6 | C5 | C4 | N | 0.0° | 0.4° |
| C6 | C5 | C4 | C | 179.7° | 179.8° |
| C6 | C5 | C4 | C3 | 179.8° | 179.5° |
| C6 | C5 | C | C1 | 180.0° | 179.7° |
| C5 | C6 | C8 | H17 | 90.3° | 157.6° |
| C6 | C5 | C | H18 | 0.0° | 0.3° |
| N | C4 | C5 | C3 | 179.8° | 179.8° |
| N | C4 | C5 | C | 179.8° | 179.5° |
| N | C4 | C3 | C2 | 179.8° | 179.8° |
| N | C4 | C3 | H2 | 0.2° | 0.4° |
| C5 | C4 | C3 | C2 | 0.5° | 0.3° |
| C4 | C5 | C | C1 | 0.3° | 0.5° |
| C5 | C4 | C3 | H2 | 179.5° | 179.5° |
| C4 | C5 | C | H18 | 179.7° | 179.5° |
| C3 | C4 | C5 | C | 0.5° | 0.7° |
| C4 | C3 | C2 | H2 | 180.0° | 179.8° |
| C4 | C3 | C2 | C1 | 0.3° | 0.2° |
| C4 | C3 | C2 | O1 | 179.6° | 180.0° |
| C5 | C | C1 | H18 | 180.0° | 180.0° |
| C5 | C | C1 | C2 | 0.2° | 0.1° |
| C5 | C | C1 | H1 | 179.8° | 179.9° |
| C3 | C2 | C1 | C | 0.2° | 0.5° |
| C3 | C2 | C1 | O1 | 180.0° | 179.8° |
| C3 | C2 | O1 | C9 | 3.6° | 179.7° |
| C3 | C2 | C1 | H1 | 179.8° | 179.6° |
| C | C1 | C2 | H1 | 180.0° | 180.0° |
| C | C1 | C2 | O1 | 179.8° | 179.8° |
| C1 | C2 | O1 | C9 | 176.4° | 0.0° |
| C1 | C2 | C3 | H2 | 179.6° | 180.0° |
| C2 | C1 | C | H18 | 179.8° | 179.9° |
| O1 | C2 | C1 | H1 | 0.2° | 0.2° |
| O1 | C2 | C3 | H2 | 0.4° | 0.2° |
| C2 | O1 | C9 | H3 | 180.0° | 59.9° |
| C2 | O1 | C9 | H4 | 60.0° | 60.1° |
| C2 | O1 | C9 | H5 | 60.0° | 180.0° |
| O1 | C9 | H3 | H4 | 120.0° | 120.0° |
| O1 | C9 | H3 | H5 | 120.0° | 120.0° |
| O1 | C9 | H4 | H5 | 120.0° | 119.9° |
| H1 | C1 | C | H18 | 0.2° | 0.0° |
| H3 | C9 | H4 | H5 | 120.0° | 120.1° |
| H7 | C18 | C19 | H8 | 0.2° | 0.1° |
| H9 | C21 | H10 | H11 | 120.0° | 119.9° |
| H9 | C21 | C8 | H17 | 89.9° | 60.4° |
| H10 | C21 | C8 | H17 | 150.1° | 59.6° |
| H11 | C21 | C8 | H17 | 30.1° | 179.7° |
| H12 | C16 | C15 | H13 | 0.9° | 0.1° |
