XF1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C25 | C24 | sing | 1.53Å | 1.53Å | |
| C24 | C23 | sing | 1.53Å | 1.52Å | |
| O2 | C23 | sing | 1.43Å | 1.39Å | |
| O2 | C22 | sing | 1.36Å | 1.40Å | |
| C21 | C22 | doub | 1.39Å | 1.40Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C22 | C26 | sing | 1.39Å | 1.41Å | Aromatic |
| CL1 | C20 | sing | 1.74Å | 1.77Å | |
| C20 | C19 | doub | 1.38Å | 1.41Å | Aromatic |
| C26 | C18 | doub | 1.39Å | 1.41Å | Aromatic |
| C19 | C18 | sing | 1.40Å | 1.41Å | Aromatic |
| C18 | C17 | sing | 1.48Å | 1.53Å | |
| O1 | C1 | doub | 1.22Å | 1.39Å | |
| C17 | C1 | sing | 1.42Å | 1.40Å | |
| C17 | C16 | doub | 1.38Å | 1.41Å | |
| C1 | N1 | sing | 1.35Å | 1.39Å | |
| C16 | C8 | sing | 1.41Å | 1.44Å | |
| N1 | C2 | sing | 1.40Å | 1.46Å | |
| N1 | C7 | sing | 1.36Å | 1.43Å | |
| C3 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | N2 | sing | 1.32Å | 1.40Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.43Å | |
| C8 | C9 | sing | 1.48Å | 1.52Å | |
| C2 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| N2 | C4 | doub | 1.32Å | 1.41Å | Aromatic |
| C15 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.41Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.43Å | 1.53Å | |
| C10 | C12 | doub | 1.39Å | 1.41Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | N3 | trip | 1.14Å | 1.13Å | |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C19 | H11 | sing | 1.08Å | 1.08Å | |
| C21 | H12 | sing | 1.08Å | 1.08Å | |
| C23 | H13 | sing | 1.09Å | 1.10Å | |
| C23 | H14 | sing | 1.09Å | 1.10Å | |
| C24 | H15 | sing | 1.09Å | 1.10Å | |
| C24 | H16 | sing | 1.09Å | 1.10Å | |
| C25 | H17 | sing | 1.09Å | 1.10Å | |
| C25 | H18 | sing | 1.09Å | 1.10Å | |
| C25 | H19 | sing | 1.09Å | 1.10Å | |
| C26 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C25 | C24 | C23 | 107.7° | 109.4° |
| C25 | C24 | H15 | 109.9° | 109.5° |
| C25 | C24 | H16 | 109.9° | 109.4° |
| C24 | C25 | H17 | 109.5° | 109.5° |
| C24 | C25 | H18 | 109.4° | 109.5° |
| C24 | C25 | H19 | 109.5° | 109.5° |
| C24 | C23 | O2 | 106.0° | 109.5° |
| C24 | C23 | H13 | 110.3° | 109.5° |
| C24 | C23 | H14 | 110.3° | 109.5° |
| C23 | C24 | H15 | 109.9° | 109.5° |
| C23 | C24 | H16 | 109.9° | 109.5° |
| C23 | O2 | C22 | 116.6° | 117.0° |
| O2 | C23 | H13 | 110.3° | 109.5° |
| O2 | C23 | H14 | 110.3° | 109.4° |
| O2 | C22 | C21 | 118.8° | 120.0° |
| O2 | C22 | C26 | 121.4° | 120.0° |
| C22 | C21 | C20 | 120.0° | 120.2° |
| C21 | C22 | C26 | 119.8° | 120.0° |
| C22 | C21 | H12 | 120.0° | 119.9° |
| C21 | C20 | CL1 | 118.8° | 119.9° |
| C21 | C20 | C19 | 120.8° | 120.2° |
| C20 | C21 | H12 | 120.0° | 119.9° |
| C22 | C26 | C18 | 120.2° | 119.8° |
| C22 | C26 | H20 | 119.9° | 120.0° |
| CL1 | C20 | C19 | 120.4° | 119.9° |
| C20 | C19 | C18 | 119.0° | 119.9° |
| C20 | C19 | H11 | 120.5° | 120.0° |
| C26 | C18 | C19 | 120.2° | 119.8° |
| C26 | C18 | C17 | 120.8° | 120.1° |
| C18 | C26 | H20 | 119.9° | 120.1° |
| C19 | C18 | C17 | 119.0° | 120.0° |
| C18 | C19 | H11 | 120.5° | 120.0° |
| C18 | C17 | C1 | 121.9° | 120.4° |
| C18 | C17 | C16 | 117.4° | 120.5° |
| O1 | C1 | C17 | 121.0° | 119.8° |
| O1 | C1 | N1 | 118.1° | 119.9° |
| C1 | C17 | C16 | 120.7° | 119.2° |
| C17 | C1 | N1 | 120.9° | 120.3° |
| C17 | C16 | C8 | 120.0° | 119.0° |
| C17 | C16 | H10 | 120.0° | 120.5° |
| C1 | N1 | C2 | 120.6° | 119.4° |
| C1 | N1 | C7 | 120.1° | 121.1° |
| C16 | C8 | C7 | 118.4° | 119.7° |
| C16 | C8 | C9 | 121.3° | 120.1° |
| C8 | C16 | H10 | 120.0° | 120.5° |
| C2 | N1 | C7 | 119.3° | 119.4° |
| N1 | C2 | C3 | 119.1° | 120.5° |
| N1 | C2 | C6 | 120.4° | 120.5° |
| N1 | C7 | C8 | 119.9° | 120.7° |
| N1 | C7 | H1 | 120.0° | 119.6° |
| C2 | C3 | N2 | 120.0° | 120.6° |
| C3 | C2 | C6 | 120.5° | 119.0° |
| C2 | C3 | H3 | 120.0° | 119.7° |
| C3 | N2 | C4 | 119.8° | 121.8° |
| N2 | C3 | H3 | 120.0° | 119.7° |
| C7 | C8 | C9 | 120.2° | 120.2° |
| C8 | C7 | H1 | 120.0° | 119.6° |
| C8 | C9 | C15 | 116.7° | 120.2° |
| C8 | C9 | C10 | 124.0° | 120.3° |
| C2 | C6 | C5 | 119.7° | 118.4° |
| C2 | C6 | H6 | 120.2° | 120.8° |
| N2 | C4 | C5 | 120.2° | 120.9° |
| N2 | C4 | H4 | 119.9° | 119.5° |
| C9 | C15 | C14 | 120.9° | 120.0° |
| C15 | C9 | C10 | 119.3° | 119.6° |
| C9 | C15 | H9 | 119.6° | 120.0° |
| C15 | C14 | C13 | 119.7° | 120.4° |
| C15 | C14 | H8 | 120.2° | 119.8° |
| C14 | C15 | H9 | 119.6° | 120.0° |
| C6 | C5 | C4 | 119.8° | 119.2° |
| C6 | C5 | H5 | 120.1° | 120.3° |
| C5 | C6 | H6 | 120.1° | 120.8° |
| C9 | C10 | C11 | 121.6° | 120.2° |
| C9 | C10 | C12 | 119.9° | 119.6° |
| C5 | C4 | H4 | 119.9° | 119.6° |
| C4 | C5 | H5 | 120.1° | 120.4° |
| C14 | C13 | C12 | 120.2° | 120.4° |
| C14 | C13 | H7 | 119.9° | 119.8° |
| C13 | C14 | H8 | 120.1° | 119.8° |
| C11 | C10 | C12 | 118.5° | 120.2° |
| C10 | C11 | N3 | 179.2° | 180.0° |
| C10 | C12 | C13 | 120.1° | 120.0° |
| C10 | C12 | H2 | 120.0° | 120.0° |
| C13 | C12 | H2 | 120.0° | 120.0° |
| C12 | C13 | H7 | 119.9° | 119.8° |
| H13 | C23 | H14 | 109.5° | 109.5° |
| H15 | C24 | H16 | 109.5° | 109.5° |
| H17 | C25 | H18 | 109.5° | 109.5° |
| H17 | C25 | H19 | 109.5° | 109.5° |
| H18 | C25 | H19 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C25 | C24 | C23 | H15 | 119.7° | 120.0° |
| C25 | C24 | C23 | H16 | 119.7° | 119.9° |
| C25 | C24 | C23 | O2 | 47.3° | 180.0° |
| C25 | C24 | C23 | H13 | 166.7° | 60.0° |
| C25 | C24 | C23 | H14 | 72.2° | 60.1° |
| C25 | C24 | H15 | H16 | 120.8° | 120.0° |
| C24 | C25 | H17 | H18 | 120.0° | 120.0° |
| C24 | C25 | H17 | H19 | 120.0° | 120.0° |
| C24 | C25 | H18 | H19 | 120.0° | 120.0° |
| C24 | C23 | O2 | H13 | 119.4° | 120.1° |
| C24 | C23 | O2 | H14 | 119.5° | 120.0° |
| C24 | C23 | O2 | C22 | 174.1° | 180.0° |
| C24 | C23 | H13 | H14 | 121.6° | 120.1° |
| C23 | C24 | H15 | H16 | 120.8° | 120.0° |
| C23 | C24 | C25 | H17 | 180.0° | 60.0° |
| C23 | C24 | C25 | H18 | 60.0° | 60.1° |
| C23 | C24 | C25 | H19 | 60.0° | 180.0° |
| C23 | O2 | C22 | C21 | 168.7° | 0.1° |
| C23 | O2 | C22 | C26 | 10.6° | 179.8° |
| O2 | C23 | H13 | H14 | 121.6° | 119.9° |
| O2 | C23 | C24 | H15 | 72.4° | 60.0° |
| O2 | C23 | C24 | H16 | 167.0° | 60.1° |
| O2 | C22 | C21 | C26 | 179.3° | 179.7° |
| O2 | C22 | C21 | C20 | 179.1° | 180.0° |
| O2 | C22 | C26 | C18 | 179.4° | 179.7° |
| O2 | C22 | C21 | H12 | 0.9° | 0.4° |
| C22 | O2 | C23 | H13 | 66.4° | 59.9° |
| C22 | O2 | C23 | H14 | 54.7° | 60.0° |
| O2 | C22 | C26 | H20 | 0.6° | 0.0° |
| C22 | C21 | C20 | H12 | 180.0° | 179.7° |
| C22 | C21 | C20 | CL1 | 179.2° | 180.0° |
| C22 | C21 | C20 | C19 | 0.7° | 0.0° |
| C21 | C22 | C26 | C18 | 0.2° | 0.6° |
| C21 | C22 | C26 | H20 | 179.8° | 179.7° |
| C20 | C21 | C22 | C26 | 0.2° | 0.3° |
| C21 | C20 | CL1 | C19 | 178.5° | 180.0° |
| C21 | C20 | C19 | C18 | 0.9° | 0.0° |
| C21 | C20 | C19 | H11 | 179.2° | 180.0° |
| C22 | C26 | C18 | H20 | 180.0° | 179.8° |
| C22 | C26 | C18 | C19 | 0.0° | 0.5° |
| C22 | C26 | C18 | C17 | 179.0° | 179.7° |
| C26 | C22 | C21 | H12 | 179.8° | 179.9° |
| CL1 | C20 | C19 | C18 | 179.4° | 180.0° |
| CL1 | C20 | C19 | H11 | 0.6° | 0.0° |
| CL1 | C20 | C21 | H12 | 0.8° | 0.3° |
| C20 | C19 | C18 | C26 | 0.5° | 0.2° |
| C20 | C19 | C18 | H11 | 180.0° | 180.0° |
| C20 | C19 | C18 | C17 | 179.5° | 180.0° |
| C19 | C20 | C21 | H12 | 179.3° | 179.6° |
| C26 | C18 | C19 | C17 | 178.9° | 179.8° |
| C26 | C18 | C17 | C1 | 38.0° | 64.7° |
| C26 | C18 | C17 | C16 | 140.9° | 115.0° |
| C26 | C18 | C19 | H11 | 179.5° | 179.7° |
| C19 | C18 | C17 | C1 | 143.1° | 115.0° |
| C19 | C18 | C17 | C16 | 38.0° | 65.3° |
| C19 | C18 | C26 | H20 | 180.0° | 179.7° |
| C18 | C17 | C1 | O1 | 0.3° | 0.0° |
| C18 | C17 | C1 | C16 | 178.9° | 179.7° |
| C18 | C17 | C1 | N1 | 179.7° | 180.0° |
| C18 | C17 | C16 | C8 | 179.2° | 179.8° |
| C18 | C17 | C16 | H10 | 0.8° | 0.3° |
| C17 | C18 | C19 | H11 | 0.5° | 0.0° |
| C17 | C18 | C26 | H20 | 1.0° | 0.0° |
| O1 | C1 | C17 | N1 | 179.4° | 179.9° |
| O1 | C1 | C17 | C16 | 178.6° | 179.7° |
| O1 | C1 | N1 | C2 | 1.4° | 0.1° |
| O1 | C1 | N1 | C7 | 178.9° | 179.5° |
| C1 | C17 | C16 | C8 | 1.9° | 0.1° |
| C17 | C1 | N1 | C2 | 179.3° | 180.0° |
| C17 | C1 | N1 | C7 | 0.5° | 0.5° |
| C1 | C17 | C16 | H10 | 178.1° | 180.0° |
| C16 | C17 | C1 | N1 | 0.8° | 0.3° |
| C17 | C16 | C8 | H10 | 180.0° | 179.9° |
| C17 | C16 | C8 | C7 | 2.7° | 0.1° |
| C17 | C16 | C8 | C9 | 178.6° | 180.0° |
| C1 | N1 | C2 | C7 | 179.8° | 179.6° |
| C1 | N1 | C2 | C3 | 64.6° | 112.6° |
| C1 | N1 | C7 | C8 | 1.3° | 0.5° |
| C1 | N1 | C2 | C6 | 116.2° | 67.7° |
| C1 | N1 | C7 | H1 | 178.6° | 179.7° |
| C16 | C8 | C7 | N1 | 2.4° | 0.3° |
| C16 | C8 | C7 | C9 | 176.0° | 179.9° |
| C16 | C8 | C9 | C15 | 42.0° | 75.3° |
| C16 | C8 | C9 | C10 | 140.2° | 105.0° |
| C16 | C8 | C7 | H1 | 177.6° | 179.9° |
| N1 | C2 | C3 | C6 | 179.2° | 179.7° |
| N1 | C2 | C3 | N2 | 179.7° | 179.7° |
| C2 | N1 | C7 | C8 | 178.4° | 179.9° |
| N1 | C2 | C6 | C5 | 179.8° | 179.7° |
| C2 | N1 | C7 | H1 | 1.6° | 0.2° |
| N1 | C2 | C3 | H3 | 0.3° | 0.3° |
| N1 | C2 | C6 | H6 | 0.2° | 0.3° |
| C7 | N1 | C2 | C3 | 115.2° | 67.8° |
| N1 | C7 | C8 | H1 | 180.0° | 179.8° |
| N1 | C7 | C8 | C9 | 178.4° | 179.8° |
| C7 | N1 | C2 | C6 | 64.0° | 111.9° |
| C2 | C3 | N2 | H3 | 180.0° | 179.9° |
| C2 | C3 | N2 | C4 | 0.0° | 0.0° |
| C3 | C2 | C6 | C5 | 1.0° | 0.0° |
| C3 | C2 | C6 | H6 | 179.0° | 180.0° |
| N2 | C3 | C2 | C6 | 0.5° | 0.0° |
| C3 | N2 | C4 | C5 | 0.1° | 0.1° |
| C3 | N2 | C4 | H4 | 179.9° | 180.0° |
| C7 | C8 | C9 | C15 | 133.8° | 104.7° |
| C7 | C8 | C9 | C10 | 43.9° | 75.0° |
| C7 | C8 | C16 | H10 | 177.3° | 180.0° |
| C8 | C9 | C15 | C10 | 177.8° | 179.7° |
| C8 | C9 | C15 | C14 | 178.6° | 179.8° |
| C8 | C9 | C10 | C11 | 1.9° | 0.0° |
| C8 | C9 | C10 | C12 | 178.5° | 180.0° |
| C9 | C8 | C7 | H1 | 1.6° | 0.0° |
| C8 | C9 | C15 | H9 | 1.4° | 0.1° |
| C9 | C8 | C16 | H10 | 1.4° | 0.1° |
| C2 | C6 | C5 | H6 | 180.0° | 180.0° |
| C2 | C6 | C5 | C4 | 1.1° | 0.1° |
| C6 | C2 | C3 | H3 | 179.5° | 180.0° |
| C2 | C6 | C5 | H5 | 178.9° | 180.0° |
| N2 | C4 | C5 | C6 | 0.7° | 0.1° |
| N2 | C4 | C5 | H4 | 180.0° | 179.9° |
| C4 | N2 | C3 | H3 | 179.9° | 180.0° |
| N2 | C4 | C5 | H5 | 179.4° | 180.0° |
| C9 | C15 | C14 | H9 | 180.0° | 179.7° |
| C9 | C15 | C14 | C13 | 0.4° | 0.6° |
| C15 | C9 | C10 | C11 | 179.6° | 179.7° |
| C15 | C9 | C10 | C12 | 0.8° | 0.3° |
| C9 | C15 | C14 | H8 | 179.6° | 179.7° |
| C14 | C15 | C9 | C10 | 0.8° | 0.6° |
| C15 | C14 | C13 | H8 | 180.0° | 179.7° |
| C15 | C14 | C13 | C12 | 0.1° | 0.3° |
| C15 | C14 | C13 | H7 | 179.9° | 179.7° |
| C6 | C5 | C4 | H5 | 180.0° | 179.9° |
| C6 | C5 | C4 | H4 | 179.4° | 180.0° |
| C9 | C10 | C11 | C12 | 179.6° | 180.0° |
| C9 | C10 | C12 | C13 | 0.6° | 0.0° |
| C9 | C10 | C11 | N3 | 12.7° | 40.1° |
| C9 | C10 | C12 | H2 | 179.4° | 180.0° |
| C10 | C9 | C15 | H9 | 179.3° | 179.8° |
| C4 | C5 | C6 | H6 | 178.9° | 180.0° |
| C14 | C13 | C12 | C10 | 0.2° | 0.0° |
| C14 | C13 | C12 | H7 | 180.0° | 180.0° |
| C14 | C13 | C12 | H2 | 179.8° | 180.0° |
| C13 | C14 | C15 | H9 | 179.6° | 179.7° |
| C11 | C10 | C12 | C13 | 179.9° | 180.0° |
| C11 | C10 | C12 | H2 | 0.1° | 0.0° |
| C10 | C12 | C13 | H2 | 180.0° | 180.0° |
| C12 | C10 | C11 | N3 | 167.7° | 139.9° |
| C10 | C12 | C13 | H7 | 179.8° | 180.0° |
| C12 | C13 | C14 | H8 | 179.9° | 180.0° |
| H2 | C12 | C13 | H7 | 0.2° | 0.0° |
| H4 | C4 | C5 | H5 | 0.6° | 0.1° |
| H5 | C5 | C6 | H6 | 1.1° | 0.1° |
| H7 | C13 | C14 | H8 | 0.1° | 0.0° |
| H8 | C14 | C15 | H9 | 0.4° | 0.0° |
| H13 | C23 | C24 | H15 | 47.0° | 180.0° |
| H13 | C23 | C24 | H16 | 73.5° | 60.0° |
| H14 | C23 | C24 | H15 | 168.1° | 59.9° |
| H14 | C23 | C24 | H16 | 47.6° | 180.0° |
| H15 | C24 | C25 | H17 | 60.3° | 180.0° |
| H15 | C24 | C25 | H18 | 59.8° | 60.0° |
| H15 | C24 | C25 | H19 | 179.8° | 60.0° |
| H16 | C24 | C25 | H17 | 60.3° | 60.0° |
| H16 | C24 | C25 | H18 | 179.7° | 180.0° |
| H16 | C24 | C25 | H19 | 59.7° | 60.1° |
| H17 | C25 | H18 | H19 | 120.0° | 120.0° |
