A1CEM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C4 | sing | 1.40Å | 1.33Å | |
| F2 | C4 | sing | 1.40Å | 1.34Å | |
| F3 | C4 | sing | 1.40Å | 1.33Å | |
| C4 | C10 | sing | 1.51Å | 1.51Å | |
| N5 | C8 | sing | 1.35Å | 1.33Å | |
| O6 | C8 | doub | 1.22Å | 1.24Å | |
| O7 | C12 | doub | 1.22Å | 1.23Å | |
| C8 | C13 | sing | 1.47Å | 1.48Å | |
| C9 | C10 | doub | 1.38Å | 1.38Å | |
| C9 | C14 | sing | 1.40Å | 1.41Å | |
| C9 | C15 | sing | 1.48Å | 1.48Å | |
| C10 | N11 | sing | 1.35Å | 1.38Å | |
| N11 | C12 | sing | 1.35Å | 1.38Å | |
| C12 | C13 | sing | 1.42Å | 1.45Å | |
| C13 | C14 | doub | 1.39Å | 1.36Å | |
| C15 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| N16 | C20 | sing | 1.47Å | 1.47Å | |
| N16 | C24 | sing | 1.47Å | 1.47Å | |
| N16 | C25 | sing | 1.47Å | 1.47Å | |
| O17 | C27 | sing | 1.43Å | 1.42Å | |
| O17 | C26 | sing | 1.43Å | 1.42Å | |
| C18 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C21 | sing | 1.51Å | 1.51Å | |
| C21 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C26 | sing | 1.53Å | 1.51Å | |
| C25 | C27 | sing | 1.53Å | 1.51Å | |
| C14 | H31 | sing | 1.08Å | 1.08Å | |
| C18 | H32 | sing | 1.08Å | 1.08Å | |
| C19 | H33 | sing | 1.08Å | 1.08Å | |
| C20 | H34 | sing | 1.09Å | 1.10Å | |
| C20 | H35 | sing | 1.09Å | 1.10Å | |
| C22 | H36 | sing | 1.08Å | 1.08Å | |
| C23 | H37 | sing | 1.08Å | 1.08Å | |
| C24 | H39 | sing | 1.09Å | 1.10Å | |
| C24 | H38 | sing | 1.09Å | 1.10Å | |
| C25 | H40 | sing | 1.09Å | 1.10Å | |
| C25 | H41 | sing | 1.09Å | 1.10Å | |
| C26 | H42 | sing | 1.09Å | 1.10Å | |
| C26 | H43 | sing | 1.09Å | 1.10Å | |
| C27 | H45 | sing | 1.09Å | 1.10Å | |
| C27 | H44 | sing | 1.09Å | 1.10Å | |
| N11 | H30 | sing | 0.97Å | 1.00Å | |
| N5 | H29 | sing | 0.97Å | 1.00Å | |
| N5 | H28 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C4 | F2 | 107.9° | 109.5° |
| F1 | C4 | F3 | 104.9° | 109.5° |
| F1 | C4 | C10 | 112.2° | 109.4° |
| F2 | C4 | F3 | 106.4° | 109.5° |
| F2 | C4 | C10 | 112.3° | 109.5° |
| F3 | C4 | C10 | 112.7° | 109.4° |
| C4 | C10 | C9 | 125.5° | 119.5° |
| C4 | C10 | N11 | 115.5° | 119.5° |
| N5 | C8 | O6 | 122.8° | 120.0° |
| N5 | C8 | C13 | 117.7° | 120.1° |
| C8 | N5 | H29 | 120.0° | 120.0° |
| C8 | N5 | H28 | 120.0° | 120.1° |
| O6 | C8 | C13 | 119.5° | 120.0° |
| O7 | C12 | N11 | 119.9° | 119.9° |
| O7 | C12 | C13 | 125.7° | 120.0° |
| C8 | C13 | C12 | 122.0° | 120.4° |
| C8 | C13 | C14 | 117.1° | 120.6° |
| C10 | C9 | C14 | 118.2° | 119.7° |
| C10 | C9 | C15 | 123.9° | 120.1° |
| C9 | C10 | N11 | 119.0° | 121.0° |
| C14 | C9 | C15 | 117.8° | 120.1° |
| C9 | C14 | C13 | 122.2° | 118.8° |
| C9 | C14 | H31 | 118.9° | 120.6° |
| C9 | C15 | C18 | 120.7° | 120.1° |
| C9 | C15 | C19 | 120.8° | 120.2° |
| C10 | N11 | C12 | 125.5° | 121.3° |
| C10 | N11 | H30 | 117.3° | 119.4° |
| N11 | C12 | C13 | 114.4° | 120.1° |
| C12 | N11 | H30 | 117.3° | 119.3° |
| C12 | C13 | C14 | 120.8° | 119.0° |
| C13 | C14 | H31 | 118.9° | 120.5° |
| C18 | C15 | C19 | 118.4° | 119.7° |
| C15 | C18 | C22 | 120.7° | 119.9° |
| C15 | C18 | H32 | 119.7° | 120.0° |
| C15 | C19 | C23 | 120.7° | 119.9° |
| C15 | C19 | H33 | 119.6° | 120.0° |
| C20 | N16 | C24 | 110.7° | 111.0° |
| C20 | N16 | C25 | 111.0° | 111.0° |
| N16 | C20 | C21 | 114.5° | 109.4° |
| N16 | C20 | H34 | 108.2° | 109.5° |
| N16 | C20 | H35 | 108.2° | 109.4° |
| C24 | N16 | C25 | 109.5° | 110.8° |
| N16 | C24 | C26 | 110.5° | 109.3° |
| N16 | C24 | H39 | 109.2° | 109.5° |
| N16 | C24 | H38 | 109.2° | 109.6° |
| N16 | C25 | C27 | 110.4° | 109.2° |
| N16 | C25 | H40 | 109.2° | 109.5° |
| N16 | C25 | H41 | 109.3° | 109.5° |
| C27 | O17 | C26 | 108.5° | 113.7° |
| O17 | C27 | C25 | 111.4° | 109.3° |
| O17 | C27 | H45 | 109.0° | 109.5° |
| O17 | C27 | H44 | 109.0° | 109.5° |
| O17 | C26 | C24 | 111.5° | 109.2° |
| O17 | C26 | H42 | 109.0° | 109.5° |
| O17 | C26 | H43 | 109.0° | 109.5° |
| C18 | C22 | C21 | 121.1° | 120.1° |
| C22 | C18 | H32 | 119.7° | 120.1° |
| C18 | C22 | H36 | 119.5° | 119.9° |
| C19 | C23 | C21 | 120.9° | 120.1° |
| C23 | C19 | H33 | 119.7° | 120.0° |
| C19 | C23 | H37 | 119.6° | 120.0° |
| C20 | C21 | C22 | 120.4° | 119.9° |
| C20 | C21 | C23 | 121.4° | 119.9° |
| C21 | C20 | H34 | 108.2° | 109.5° |
| C21 | C20 | H35 | 108.2° | 109.5° |
| C22 | C21 | C23 | 118.2° | 120.2° |
| C21 | C22 | H36 | 119.5° | 120.0° |
| C21 | C23 | H37 | 119.6° | 119.9° |
| C26 | C24 | H39 | 109.2° | 109.5° |
| C26 | C24 | H38 | 109.2° | 109.5° |
| C24 | C26 | H42 | 109.0° | 109.5° |
| C24 | C26 | H43 | 109.0° | 109.5° |
| C27 | C25 | H40 | 109.3° | 109.5° |
| C27 | C25 | H41 | 109.2° | 109.5° |
| C25 | C27 | H45 | 109.0° | 109.6° |
| C25 | C27 | H44 | 109.0° | 109.5° |
| H34 | C20 | H35 | 109.5° | 109.5° |
| H39 | C24 | H38 | 109.5° | 109.5° |
| H40 | C25 | H41 | 109.5° | 109.6° |
| H42 | C26 | H43 | 109.4° | 109.5° |
| H45 | C27 | H44 | 109.5° | 109.5° |
| H29 | N5 | H28 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C4 | F2 | F3 | 112.2° | 120.1° |
| F1 | C4 | F2 | C10 | 124.1° | 120.0° |
| F1 | C4 | F3 | C10 | 122.3° | 119.9° |
| F1 | C4 | C10 | C9 | 67.8° | 0.0° |
| F1 | C4 | C10 | N11 | 113.9° | 180.0° |
| F2 | C4 | F3 | C10 | 123.5° | 120.0° |
| F2 | C4 | C10 | C9 | 53.9° | 120.0° |
| F2 | C4 | C10 | N11 | 124.4° | 60.0° |
| F3 | C4 | C10 | C9 | 174.0° | 120.0° |
| F3 | C4 | C10 | N11 | 4.3° | 60.0° |
| C4 | C10 | C9 | N11 | 178.3° | 180.0° |
| C4 | C10 | C9 | C14 | 178.1° | 180.0° |
| C4 | C10 | C9 | C15 | 0.5° | 0.0° |
| C4 | C10 | N11 | C12 | 177.4° | 180.0° |
| C4 | C10 | N11 | H30 | 2.6° | 0.0° |
| N5 | C8 | O6 | C13 | 178.9° | 179.9° |
| N5 | C8 | C13 | C12 | 31.8° | 5.8° |
| N5 | C8 | C13 | C14 | 149.9° | 174.1° |
| C8 | N5 | H29 | H28 | 180.0° | 180.0° |
| O6 | C8 | C13 | C12 | 149.3° | 174.1° |
| O6 | C8 | C13 | C14 | 29.0° | 5.9° |
| O6 | C8 | N5 | H29 | 0.0° | 174.9° |
| O6 | C8 | N5 | H28 | 180.0° | 5.1° |
| O7 | C12 | C13 | C8 | 1.2° | 0.3° |
| O7 | C12 | N11 | C10 | 178.4° | 179.7° |
| O7 | C12 | N11 | C13 | 179.1° | 179.7° |
| O7 | C12 | C13 | C14 | 179.4° | 179.7° |
| O7 | C12 | N11 | H30 | 1.6° | 0.3° |
| C8 | C13 | C14 | C9 | 177.2° | 180.0° |
| C8 | C13 | C12 | N11 | 177.9° | 180.0° |
| C8 | C13 | C12 | C14 | 178.3° | 179.9° |
| C8 | C13 | C14 | H31 | 2.8° | 0.0° |
| C13 | C8 | N5 | H29 | 178.9° | 5.0° |
| C13 | C8 | N5 | H28 | 1.1° | 175.0° |
| C10 | C9 | C14 | C15 | 177.8° | 180.0° |
| C9 | C10 | N11 | C12 | 1.0° | 0.0° |
| C10 | C9 | C14 | C13 | 0.8° | 0.0° |
| C10 | C9 | C15 | C18 | 58.2° | 115.0° |
| C10 | C9 | C15 | C19 | 121.1° | 65.3° |
| C10 | C9 | C14 | H31 | 179.2° | 180.0° |
| C9 | C10 | N11 | H30 | 179.0° | 180.0° |
| C14 | C9 | C10 | N11 | 0.2° | 0.0° |
| C9 | C14 | C13 | C12 | 1.2° | 0.0° |
| C9 | C14 | C13 | H31 | 180.0° | 180.0° |
| C14 | C9 | C15 | C18 | 124.1° | 65.0° |
| C14 | C9 | C15 | C19 | 56.5° | 114.7° |
| C15 | C9 | C10 | N11 | 177.8° | 180.0° |
| C15 | C9 | C14 | C13 | 176.9° | 180.0° |
| C9 | C15 | C18 | C19 | 179.4° | 179.7° |
| C9 | C15 | C18 | C22 | 178.4° | 179.7° |
| C9 | C15 | C19 | C23 | 178.8° | 179.8° |
| C15 | C9 | C14 | H31 | 3.1° | 0.1° |
| C9 | C15 | C18 | H32 | 1.7° | 0.3° |
| C9 | C15 | C19 | H33 | 1.2° | 0.3° |
| C10 | N11 | C12 | H30 | 180.0° | 180.0° |
| C10 | N11 | C12 | C13 | 0.7° | 0.0° |
| N11 | C12 | C13 | C14 | 0.4° | 0.0° |
| C12 | C13 | C14 | H31 | 178.9° | 179.9° |
| C13 | C12 | N11 | H30 | 179.3° | 180.0° |
| C15 | C18 | C22 | H32 | 180.0° | 179.9° |
| C18 | C15 | C19 | C23 | 0.5° | 0.0° |
| C15 | C18 | C22 | C21 | 1.1° | 0.0° |
| C18 | C15 | C19 | H33 | 179.4° | 180.0° |
| C15 | C18 | C22 | H36 | 178.9° | 180.0° |
| C19 | C15 | C18 | C22 | 1.0° | 0.0° |
| C15 | C19 | C23 | H33 | 180.0° | 180.0° |
| C15 | C19 | C23 | C21 | 0.1° | 0.1° |
| C19 | C15 | C18 | H32 | 178.9° | 179.9° |
| C15 | C19 | C23 | H37 | 179.9° | 179.9° |
| C20 | N16 | C24 | C25 | 122.7° | 123.8° |
| N16 | C20 | C21 | H34 | 120.7° | 120.1° |
| N16 | C20 | C21 | H35 | 120.7° | 119.9° |
| N16 | C20 | C21 | C22 | 82.9° | 90.0° |
| N16 | C20 | C21 | C23 | 98.0° | 90.1° |
| C20 | N16 | C24 | C26 | 176.6° | 177.5° |
| C20 | N16 | C25 | C27 | 176.6° | 177.6° |
| N16 | C20 | H34 | H35 | 117.7° | 119.9° |
| C20 | N16 | C24 | H39 | 63.2° | 62.5° |
| C20 | N16 | C24 | H38 | 56.4° | 57.6° |
| C20 | N16 | C25 | H40 | 56.5° | 57.7° |
| C20 | N16 | C25 | H41 | 63.3° | 62.5° |
| N16 | C24 | C26 | O17 | 58.3° | 56.8° |
| C24 | N16 | C20 | C21 | 73.1° | 170.0° |
| N16 | C24 | C26 | H39 | 120.2° | 119.9° |
| N16 | C24 | C26 | H38 | 120.2° | 120.0° |
| C24 | N16 | C25 | C27 | 54.2° | 58.6° |
| C24 | N16 | C20 | H34 | 47.6° | 49.9° |
| C24 | N16 | C20 | H35 | 166.2° | 70.1° |
| N16 | C24 | H39 | H38 | 119.5° | 120.1° |
| C24 | N16 | C25 | H40 | 66.0° | 178.5° |
| C24 | N16 | C25 | H41 | 174.3° | 61.3° |
| N16 | C24 | C26 | H42 | 178.6° | 63.1° |
| N16 | C24 | C26 | H43 | 62.1° | 176.8° |
| N16 | C25 | C27 | O17 | 58.9° | 56.9° |
| C25 | N16 | C20 | C21 | 48.6° | 66.3° |
| C25 | N16 | C24 | C26 | 53.9° | 58.6° |
| N16 | C25 | C27 | H40 | 120.2° | 119.9° |
| N16 | C25 | C27 | H41 | 120.1° | 119.9° |
| C25 | N16 | C20 | H34 | 169.4° | 173.6° |
| C25 | N16 | C20 | H35 | 72.1° | 53.6° |
| C25 | N16 | C24 | H39 | 174.1° | 61.3° |
| C25 | N16 | C24 | H38 | 66.3° | 178.6° |
| N16 | C25 | H40 | H41 | 119.6° | 120.2° |
| N16 | C25 | C27 | H45 | 61.4° | 176.8° |
| N16 | C25 | C27 | H44 | 179.2° | 63.1° |
| C27 | O17 | C26 | C24 | 60.8° | 58.7° |
| O17 | C27 | C25 | H45 | 120.3° | 120.0° |
| O17 | C27 | C25 | H44 | 120.3° | 120.0° |
| O17 | C27 | C25 | H40 | 61.2° | 176.8° |
| O17 | C27 | C25 | H41 | 179.0° | 63.1° |
| C27 | O17 | C26 | H42 | 178.9° | 61.2° |
| C27 | O17 | C26 | H43 | 59.6° | 178.6° |
| O17 | C27 | H45 | H44 | 119.1° | 120.1° |
| O17 | C26 | C24 | H42 | 120.3° | 119.9° |
| O17 | C26 | C24 | H43 | 120.3° | 119.9° |
| C26 | O17 | C27 | C25 | 61.1° | 58.7° |
| O17 | C26 | C24 | H39 | 178.4° | 63.1° |
| O17 | C26 | C24 | H38 | 61.9° | 176.8° |
| O17 | C26 | H42 | H43 | 119.1° | 120.1° |
| C26 | O17 | C27 | H45 | 59.2° | 178.7° |
| C26 | O17 | C27 | H44 | 178.6° | 61.3° |
| C18 | C22 | C21 | C20 | 179.7° | 179.9° |
| C18 | C22 | C21 | H36 | 180.0° | 180.0° |
| C18 | C22 | C21 | C23 | 0.6° | 0.0° |
| C19 | C23 | C21 | C20 | 179.2° | 180.0° |
| C19 | C23 | C21 | C22 | 0.1° | 0.1° |
| C19 | C23 | C21 | H37 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 179.1° | 179.9° |
| C21 | C20 | H34 | H35 | 117.7° | 120.1° |
| C20 | C21 | C22 | H36 | 0.3° | 0.1° |
| C20 | C21 | C23 | H37 | 0.8° | 0.2° |
| C21 | C22 | C18 | H32 | 178.9° | 179.9° |
| C22 | C21 | C20 | H34 | 37.8° | 149.9° |
| C22 | C21 | C20 | H35 | 156.4° | 29.9° |
| C22 | C21 | C23 | H37 | 179.9° | 179.9° |
| C21 | C23 | C19 | H33 | 179.9° | 180.0° |
| C23 | C21 | C20 | H34 | 141.3° | 29.9° |
| C23 | C21 | C20 | H35 | 22.7° | 150.0° |
| C23 | C21 | C22 | H36 | 179.4° | 179.9° |
| C26 | C24 | H39 | H38 | 119.5° | 120.1° |
| C24 | C26 | H42 | H43 | 119.1° | 120.1° |
| C27 | C25 | H40 | H41 | 119.6° | 120.1° |
| C25 | C27 | H45 | H44 | 119.1° | 120.1° |
| H32 | C18 | C22 | H36 | 1.1° | 0.0° |
| H33 | C19 | C23 | H37 | 0.1° | 0.1° |
| H39 | C24 | C26 | H42 | 61.2° | 177.0° |
| H39 | C24 | C26 | H43 | 58.1° | 56.9° |
| H38 | C24 | C26 | H42 | 58.4° | 56.9° |
| H38 | C24 | C26 | H43 | 177.8° | 63.2° |
| H40 | C25 | C27 | H45 | 178.5° | 63.3° |
| H40 | C25 | C27 | H44 | 59.0° | 56.8° |
| H41 | C25 | C27 | H45 | 58.8° | 56.9° |
| H41 | C25 | C27 | H44 | 60.7° | 176.9° |
