A1CEF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C3 | sing | 1.51Å | 1.50Å | |
| C1 | F26 | sing | 1.40Å | 1.31Å | |
| C1 | F27 | sing | 1.40Å | 1.33Å | |
| C1 | F28 | sing | 1.40Å | 1.33Å | |
| N2 | C3 | sing | 1.35Å | 1.37Å | |
| N2 | C7 | sing | 1.35Å | 1.37Å | |
| C3 | C4 | doub | 1.38Å | 1.38Å | |
| C4 | C5 | sing | 1.41Å | 1.41Å | |
| C4 | C12 | sing | 1.48Å | 1.48Å | |
| C5 | C6 | doub | 1.39Å | 1.36Å | |
| C6 | C7 | sing | 1.42Å | 1.45Å | |
| C6 | C9 | sing | 1.47Å | 1.48Å | |
| C7 | O8 | doub | 1.22Å | 1.23Å | |
| C9 | N10 | sing | 1.35Å | 1.33Å | |
| C9 | O11 | doub | 1.22Å | 1.24Å | |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | O18 | sing | 1.36Å | 1.37Å | |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| O18 | C19 | sing | 1.43Å | 1.43Å | |
| C19 | C20 | sing | 1.53Å | 1.51Å | |
| C20 | O21 | sing | 1.43Å | 1.45Å | |
| C20 | C25 | sing | 1.53Å | 1.51Å | |
| O21 | C22 | sing | 1.43Å | 1.45Å | |
| C22 | C23 | sing | 1.53Å | 1.52Å | |
| C22 | C29 | sing | 1.53Å | 1.52Å | |
| C22 | C30 | sing | 1.53Å | 1.52Å | |
| C23 | O24 | sing | 1.43Å | 1.43Å | |
| O24 | C25 | sing | 1.43Å | 1.43Å | |
| C13 | H35 | sing | 1.08Å | 1.08Å | |
| C14 | H36 | sing | 1.08Å | 1.08Å | |
| C16 | H37 | sing | 1.08Å | 1.08Å | |
| C17 | H38 | sing | 1.08Å | 1.08Å | |
| C19 | H39 | sing | 1.09Å | 1.10Å | |
| C19 | H40 | sing | 1.09Å | 1.10Å | |
| C20 | H41 | sing | 1.09Å | 1.10Å | |
| C23 | H42 | sing | 1.09Å | 1.10Å | |
| C23 | H43 | sing | 1.09Å | 1.10Å | |
| C25 | H44 | sing | 1.09Å | 1.10Å | |
| C25 | H45 | sing | 1.09Å | 1.10Å | |
| C29 | H46 | sing | 1.09Å | 1.10Å | |
| C29 | H47 | sing | 1.09Å | 1.10Å | |
| C29 | H48 | sing | 1.09Å | 1.10Å | |
| C30 | H49 | sing | 1.09Å | 1.10Å | |
| C30 | H51 | sing | 1.09Å | 1.10Å | |
| C30 | H50 | sing | 1.09Å | 1.10Å | |
| N2 | H31 | sing | 0.97Å | 1.00Å | |
| C5 | H32 | sing | 1.08Å | 1.08Å | |
| N10 | H34 | sing | 0.97Å | 1.00Å | |
| N10 | H33 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C1 | F26 | 111.7° | 109.4° |
| C3 | C1 | F27 | 112.3° | 109.5° |
| C3 | C1 | F28 | 112.0° | 109.5° |
| C1 | C3 | N2 | 114.7° | 119.5° |
| C1 | C3 | C4 | 125.8° | 119.5° |
| F26 | C1 | F27 | 105.3° | 109.5° |
| F26 | C1 | F28 | 108.1° | 109.5° |
| F27 | C1 | F28 | 107.2° | 109.5° |
| C3 | N2 | C7 | 125.4° | 121.2° |
| N2 | C3 | C4 | 119.5° | 121.0° |
| C3 | N2 | H31 | 117.3° | 119.4° |
| N2 | C7 | C6 | 114.5° | 120.2° |
| N2 | C7 | O8 | 119.3° | 119.9° |
| C7 | N2 | H31 | 117.3° | 119.4° |
| C3 | C4 | C5 | 117.8° | 119.8° |
| C3 | C4 | C12 | 124.2° | 120.1° |
| C5 | C4 | C12 | 117.8° | 120.1° |
| C4 | C5 | C6 | 121.9° | 118.8° |
| C4 | C5 | H32 | 119.1° | 120.6° |
| C4 | C12 | C13 | 120.9° | 120.1° |
| C4 | C12 | C17 | 120.5° | 120.1° |
| C5 | C6 | C7 | 120.9° | 119.1° |
| C5 | C6 | C9 | 117.2° | 120.5° |
| C6 | C5 | H32 | 119.1° | 120.6° |
| C7 | C6 | C9 | 121.8° | 120.5° |
| C6 | C7 | O8 | 126.3° | 120.0° |
| C6 | C9 | N10 | 118.1° | 120.0° |
| C6 | C9 | O11 | 118.7° | 120.0° |
| N10 | C9 | O11 | 123.2° | 120.0° |
| C9 | N10 | H34 | 120.0° | 120.1° |
| C9 | N10 | H33 | 120.0° | 120.0° |
| C13 | C12 | C17 | 118.6° | 119.9° |
| C12 | C13 | C14 | 120.9° | 119.9° |
| C12 | C13 | H35 | 119.6° | 120.0° |
| C12 | C17 | C16 | 120.9° | 119.9° |
| C12 | C17 | H38 | 119.6° | 120.0° |
| C13 | C14 | C15 | 119.9° | 120.1° |
| C14 | C13 | H35 | 119.6° | 120.1° |
| C13 | C14 | H36 | 120.1° | 120.0° |
| C14 | C15 | C16 | 120.0° | 120.1° |
| C14 | C15 | O18 | 118.7° | 119.9° |
| C15 | C14 | H36 | 120.1° | 120.0° |
| C16 | C15 | O18 | 121.3° | 119.9° |
| C15 | C16 | C17 | 119.8° | 120.1° |
| C15 | C16 | H37 | 120.1° | 120.0° |
| C15 | O18 | C19 | 117.2° | 117.0° |
| C17 | C16 | H37 | 120.1° | 119.9° |
| C16 | C17 | H38 | 119.5° | 120.1° |
| O18 | C19 | C20 | 108.7° | 109.5° |
| O18 | C19 | H39 | 109.7° | 109.5° |
| O18 | C19 | H40 | 109.7° | 109.4° |
| C19 | C20 | O21 | 105.6° | 109.5° |
| C19 | C20 | C25 | 111.7° | 109.5° |
| C20 | C19 | H39 | 109.7° | 109.5° |
| C20 | C19 | H40 | 109.6° | 109.5° |
| C19 | C20 | H41 | 109.6° | 109.5° |
| O21 | C20 | C25 | 110.0° | 109.2° |
| C20 | O21 | C22 | 116.6° | 113.6° |
| O21 | C20 | H41 | 110.4° | 109.5° |
| C20 | C25 | O24 | 110.7° | 109.1° |
| C25 | C20 | H41 | 109.5° | 109.6° |
| C20 | C25 | H44 | 109.2° | 109.5° |
| C20 | C25 | H45 | 109.1° | 109.5° |
| O21 | C22 | C23 | 110.5° | 109.1° |
| O21 | C22 | C29 | 105.6° | 109.5° |
| O21 | C22 | C30 | 105.6° | 109.6° |
| C23 | C22 | C29 | 111.9° | 109.6° |
| C23 | C22 | C30 | 111.8° | 109.5° |
| C22 | C23 | O24 | 111.7° | 109.2° |
| C22 | C23 | H42 | 108.9° | 109.5° |
| C22 | C23 | H43 | 108.9° | 109.5° |
| C29 | C22 | C30 | 111.1° | 109.6° |
| C22 | C29 | H46 | 109.5° | 109.5° |
| C22 | C29 | H47 | 109.5° | 109.5° |
| C22 | C29 | H48 | 109.5° | 109.5° |
| C22 | C30 | H49 | 109.5° | 109.5° |
| C22 | C30 | H51 | 109.5° | 109.4° |
| C22 | C30 | H50 | 109.5° | 109.5° |
| C23 | O24 | C25 | 111.5° | 113.6° |
| O24 | C23 | H42 | 108.9° | 109.5° |
| O24 | C23 | H43 | 108.9° | 109.5° |
| O24 | C25 | H44 | 109.2° | 109.5° |
| O24 | C25 | H45 | 109.2° | 109.6° |
| H39 | C19 | H40 | 109.4° | 109.5° |
| H42 | C23 | H43 | 109.5° | 109.6° |
| H44 | C25 | H45 | 109.5° | 109.5° |
| H46 | C29 | H47 | 109.5° | 109.4° |
| H46 | C29 | H48 | 109.5° | 109.5° |
| H47 | C29 | H48 | 109.4° | 109.5° |
| H49 | C30 | H51 | 109.4° | 109.4° |
| H49 | C30 | H50 | 109.5° | 109.5° |
| H51 | C30 | H50 | 109.5° | 109.4° |
| H34 | N10 | H33 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C1 | F26 | F27 | 122.1° | 120.0° |
| C3 | C1 | F26 | F28 | 123.7° | 120.0° |
| C3 | C1 | F27 | F28 | 123.4° | 120.0° |
| C1 | C3 | N2 | C4 | 178.8° | 179.7° |
| C1 | C3 | N2 | C7 | 179.8° | 180.0° |
| C1 | C3 | C4 | C5 | 179.2° | 180.0° |
| C1 | C3 | C4 | C12 | 4.5° | 0.0° |
| C1 | C3 | N2 | H31 | 0.2° | 0.0° |
| F26 | C1 | F27 | F28 | 114.9° | 120.0° |
| F26 | C1 | C3 | N2 | 105.7° | 179.7° |
| F26 | C1 | C3 | C4 | 73.0° | 0.0° |
| F27 | C1 | C3 | N2 | 12.3° | 59.7° |
| F27 | C1 | C3 | C4 | 169.0° | 120.0° |
| F28 | C1 | C3 | N2 | 132.9° | 60.3° |
| F28 | C1 | C3 | C4 | 48.3° | 120.0° |
| C3 | N2 | C7 | H31 | 180.0° | 180.0° |
| N2 | C3 | C4 | C5 | 2.2° | 0.2° |
| N2 | C3 | C4 | C12 | 174.1° | 179.8° |
| C3 | N2 | C7 | C6 | 1.3° | 0.1° |
| C3 | N2 | C7 | O8 | 178.0° | 180.0° |
| C7 | N2 | C3 | C4 | 1.0° | 0.3° |
| N2 | C7 | C6 | C5 | 2.4° | 0.2° |
| N2 | C7 | C6 | O8 | 179.3° | 179.9° |
| N2 | C7 | C6 | C9 | 174.3° | 180.0° |
| C3 | C4 | C5 | C12 | 176.5° | 180.0° |
| C3 | C4 | C5 | C6 | 1.0° | 0.0° |
| C3 | C4 | C12 | C13 | 50.3° | 115.0° |
| C3 | C4 | C12 | C17 | 131.2° | 65.3° |
| C4 | C3 | N2 | H31 | 179.0° | 179.7° |
| C3 | C4 | C5 | H32 | 179.0° | 180.0° |
| C4 | C5 | C6 | H32 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 1.4° | 0.2° |
| C4 | C5 | C6 | C9 | 175.5° | 180.0° |
| C5 | C4 | C12 | C13 | 126.0° | 65.0° |
| C5 | C4 | C12 | C17 | 52.5° | 114.7° |
| C12 | C4 | C5 | C6 | 175.6° | 180.0° |
| C4 | C12 | C13 | C17 | 178.6° | 179.7° |
| C4 | C12 | C13 | C14 | 179.4° | 179.7° |
| C4 | C12 | C17 | C16 | 179.2° | 179.8° |
| C4 | C12 | C13 | H35 | 0.6° | 0.3° |
| C4 | C12 | C17 | H38 | 0.8° | 0.3° |
| C12 | C4 | C5 | H32 | 4.5° | 0.0° |
| C5 | C6 | C7 | C9 | 176.7° | 179.8° |
| C5 | C6 | C7 | O8 | 176.8° | 179.8° |
| C5 | C6 | C9 | N10 | 177.3° | 174.1° |
| C5 | C6 | C9 | O11 | 3.9° | 6.0° |
| C7 | C6 | C9 | N10 | 5.8° | 6.1° |
| C7 | C6 | C9 | O11 | 172.9° | 173.8° |
| C6 | C7 | N2 | H31 | 178.7° | 179.9° |
| C7 | C6 | C5 | H32 | 178.6° | 179.8° |
| C9 | C6 | C7 | O8 | 6.4° | 0.0° |
| C6 | C9 | N10 | O11 | 178.7° | 180.0° |
| C9 | C6 | C5 | H32 | 4.5° | 0.0° |
| C6 | C9 | N10 | H34 | 178.7° | 5.0° |
| C6 | C9 | N10 | H33 | 1.3° | 175.0° |
| O8 | C7 | N2 | H31 | 2.0° | 0.0° |
| C9 | N10 | H34 | H33 | 180.0° | 180.0° |
| O11 | C9 | N10 | H34 | 0.0° | 175.0° |
| O11 | C9 | N10 | H33 | 180.0° | 5.1° |
| C12 | C13 | C14 | H35 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.2° | 0.0° |
| C13 | C12 | C17 | C16 | 0.6° | 0.1° |
| C12 | C13 | C14 | H36 | 179.8° | 180.0° |
| C13 | C12 | C17 | H38 | 179.4° | 180.0° |
| C17 | C12 | C13 | C14 | 0.9° | 0.0° |
| C12 | C17 | C16 | C15 | 0.3° | 0.1° |
| C12 | C17 | C16 | H38 | 180.0° | 179.9° |
| C17 | C12 | C13 | H35 | 179.1° | 180.0° |
| C12 | C17 | C16 | H37 | 179.7° | 180.0° |
| C13 | C14 | C15 | H36 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.7° | 0.0° |
| C13 | C14 | C15 | O18 | 178.9° | 180.0° |
| C14 | C15 | C16 | O18 | 179.6° | 180.0° |
| C14 | C15 | C16 | C17 | 1.0° | 0.1° |
| C14 | C15 | O18 | C19 | 10.7° | 180.0° |
| C15 | C14 | C13 | H35 | 179.8° | 179.9° |
| C14 | C15 | C16 | H37 | 179.1° | 180.0° |
| C15 | C16 | C17 | H37 | 180.0° | 179.9° |
| C16 | C15 | O18 | C19 | 169.7° | 0.0° |
| C16 | C15 | C14 | H36 | 179.3° | 180.0° |
| C15 | C16 | C17 | H38 | 179.7° | 180.0° |
| O18 | C15 | C16 | C17 | 178.6° | 180.0° |
| C15 | O18 | C19 | C20 | 172.4° | 180.0° |
| O18 | C15 | C14 | H36 | 1.1° | 0.0° |
| O18 | C15 | C16 | H37 | 1.3° | 0.0° |
| C15 | O18 | C19 | H39 | 67.7° | 60.0° |
| C15 | O18 | C19 | H40 | 52.5° | 60.0° |
| O18 | C19 | C20 | H39 | 119.9° | 120.0° |
| O18 | C19 | C20 | H40 | 119.9° | 120.0° |
| O18 | C19 | C20 | O21 | 176.5° | 65.0° |
| O18 | C19 | C20 | C25 | 56.9° | 175.3° |
| O18 | C19 | H39 | H40 | 120.4° | 119.9° |
| O18 | C19 | C20 | H41 | 64.6° | 55.1° |
| C19 | C20 | O21 | C25 | 120.7° | 119.9° |
| C19 | C20 | O21 | H41 | 118.4° | 120.1° |
| C19 | C20 | C25 | H41 | 121.5° | 120.2° |
| C19 | C20 | O21 | C22 | 169.6° | 177.9° |
| C19 | C20 | C25 | O24 | 171.3° | 175.2° |
| C20 | C19 | H39 | H40 | 120.3° | 120.0° |
| C19 | C20 | C25 | H44 | 51.1° | 55.3° |
| C19 | C20 | C25 | H45 | 68.6° | 64.8° |
| O21 | C20 | C25 | H41 | 121.5° | 119.9° |
| C20 | O21 | C22 | C23 | 46.6° | 57.9° |
| C20 | O21 | C22 | C29 | 167.7° | 177.8° |
| C20 | O21 | C22 | C30 | 74.4° | 61.9° |
| O21 | C20 | C25 | O24 | 54.3° | 55.3° |
| O21 | C20 | C19 | H39 | 63.6° | 175.0° |
| O21 | C20 | C19 | H40 | 56.6° | 55.0° |
| O21 | C20 | C25 | H44 | 65.9° | 64.6° |
| O21 | C20 | C25 | H45 | 174.5° | 175.3° |
| C25 | C20 | O21 | C22 | 48.9° | 58.0° |
| C20 | C25 | O24 | C23 | 61.0° | 58.0° |
| C20 | C25 | O24 | H44 | 120.2° | 119.9° |
| C20 | C25 | O24 | H45 | 120.2° | 119.9° |
| C25 | C20 | C19 | H39 | 176.8° | 55.3° |
| C25 | C20 | C19 | H40 | 63.0° | 64.7° |
| C20 | C25 | H44 | H45 | 119.4° | 120.1° |
| O21 | C22 | C23 | C29 | 117.3° | 119.9° |
| O21 | C22 | C23 | C30 | 117.3° | 119.9° |
| O21 | C22 | C29 | C30 | 114.1° | 120.2° |
| O21 | C22 | C23 | O24 | 49.9° | 55.3° |
| C22 | O21 | C20 | H41 | 72.0° | 62.0° |
| O21 | C22 | C23 | H42 | 170.2° | 175.2° |
| O21 | C22 | C23 | H43 | 70.5° | 64.6° |
| O21 | C22 | C29 | H46 | 180.0° | 179.7° |
| O21 | C22 | C29 | H47 | 60.0° | 60.4° |
| O21 | C22 | C29 | H48 | 60.0° | 59.7° |
| O21 | C22 | C30 | H49 | 180.0° | 59.7° |
| O21 | C22 | C30 | H51 | 60.0° | 60.3° |
| O21 | C22 | C30 | H50 | 60.0° | 179.7° |
| C23 | C22 | C29 | C30 | 125.7° | 120.1° |
| C22 | C23 | O24 | H42 | 120.3° | 119.9° |
| C22 | C23 | O24 | H43 | 120.3° | 119.9° |
| C22 | C23 | O24 | C25 | 58.9° | 58.0° |
| C22 | C23 | H42 | H43 | 119.0° | 120.1° |
| C23 | C22 | C29 | H46 | 59.8° | 60.0° |
| C23 | C22 | C29 | H47 | 179.8° | 180.0° |
| C23 | C22 | C29 | H48 | 60.3° | 60.0° |
| C23 | C22 | C30 | H49 | 59.8° | 60.0° |
| C23 | C22 | C30 | H51 | 60.2° | 180.0° |
| C23 | C22 | C30 | H50 | 179.8° | 60.1° |
| C29 | C22 | C23 | O24 | 167.2° | 175.2° |
| C29 | C22 | C23 | H42 | 72.5° | 64.9° |
| C29 | C22 | C23 | H43 | 46.9° | 55.3° |
| C22 | C29 | H46 | H47 | 120.0° | 120.0° |
| C22 | C29 | H46 | H48 | 120.0° | 120.0° |
| C22 | C29 | H47 | H48 | 120.0° | 120.0° |
| C29 | C22 | C30 | H49 | 66.0° | 179.8° |
| C29 | C22 | C30 | H51 | 174.0° | 59.9° |
| C29 | C22 | C30 | H50 | 54.1° | 60.1° |
| C30 | C22 | C23 | O24 | 67.4° | 64.6° |
| C30 | C22 | C23 | H42 | 52.9° | 55.3° |
| C30 | C22 | C23 | H43 | 172.2° | 175.4° |
| C30 | C22 | C29 | H46 | 65.9° | 60.1° |
| C30 | C22 | C29 | H47 | 54.1° | 59.9° |
| C30 | C22 | C29 | H48 | 174.0° | 179.9° |
| C22 | C30 | H49 | H51 | 120.0° | 120.0° |
| C22 | C30 | H49 | H50 | 120.0° | 120.1° |
| C22 | C30 | H51 | H50 | 120.0° | 120.0° |
| O24 | C23 | H42 | H43 | 119.0° | 120.2° |
| C23 | O24 | C25 | H44 | 59.2° | 61.9° |
| C23 | O24 | C25 | H45 | 178.8° | 177.9° |
| O24 | C25 | C20 | H41 | 67.2° | 64.6° |
| C25 | O24 | C23 | H42 | 179.2° | 177.9° |
| C25 | O24 | C23 | H43 | 61.5° | 62.0° |
| O24 | C25 | H44 | H45 | 119.5° | 120.2° |
| H35 | C13 | C14 | H36 | 0.2° | 0.0° |
| H37 | C16 | C17 | H38 | 0.3° | 0.0° |
| H39 | C19 | C20 | H41 | 55.3° | 64.9° |
| H40 | C19 | C20 | H41 | 175.5° | 175.1° |
| H41 | C20 | C25 | H44 | 172.6° | 175.5° |
| H41 | C20 | C25 | H45 | 53.0° | 55.3° |
| H46 | C29 | H47 | H48 | 120.0° | 120.0° |
| H49 | C30 | H51 | H50 | 120.0° | 120.0° |
