A1CEO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.43Å | |
| O | C1 | sing | 1.43Å | 1.42Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | C4 | sing | 1.53Å | 1.53Å | |
| C4 | O1 | sing | 1.43Å | 1.43Å | |
| O1 | C5 | sing | 1.43Å | 1.44Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| C6 | C7 | sing | 1.53Å | 1.50Å | |
| C7 | O2 | sing | 1.43Å | 1.43Å | |
| O2 | C8 | sing | 1.36Å | 1.37Å | |
| C8 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C14 | sing | 1.48Å | 1.49Å | |
| C14 | C15 | sing | 1.41Å | 1.42Å | |
| C15 | C16 | doub | 1.39Å | 1.36Å | |
| C17 | C16 | sing | 1.47Å | 1.49Å | |
| N | C17 | sing | 1.35Å | 1.33Å | |
| O3 | C17 | doub | 1.22Å | 1.24Å | |
| C16 | C18 | sing | 1.42Å | 1.45Å | |
| O4 | C18 | doub | 1.22Å | 1.23Å | |
| C18 | N1 | sing | 1.35Å | 1.38Å | |
| N1 | C19 | sing | 1.35Å | 1.36Å | |
| C14 | C19 | doub | 1.38Å | 1.38Å | |
| C19 | C20 | sing | 1.51Å | 1.51Å | |
| F | C20 | sing | 1.40Å | 1.34Å | |
| F1 | C20 | sing | 1.40Å | 1.33Å | |
| C20 | F2 | sing | 1.40Å | 1.33Å | |
| O5 | C6 | sing | 1.43Å | 1.45Å | |
| C2 | O5 | sing | 1.43Å | 1.44Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.08Å | 1.08Å | |
| C13 | H18 | sing | 1.08Å | 1.08Å | |
| C15 | H19 | sing | 1.08Å | 1.08Å | |
| N1 | H22 | sing | 0.97Å | 1.00Å | |
| N | H21 | sing | 0.97Å | 1.00Å | |
| N | H20 | sing | 0.97Å | 1.00Å | |
| C10 | H16 | sing | 1.08Å | 1.08Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C6 | H | sing | 1.09Å | 1.10Å | |
| C5 | H12 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H10 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 112.5° | 114.0° |
| O | C | H1 | 109.5° | 109.5° |
| O | C | H3 | 109.5° | 109.4° |
| O | C | H2 | 109.5° | 109.5° |
| O | C1 | C2 | 110.0° | 109.4° |
| O | C1 | H4 | 109.3° | 109.4° |
| O | C1 | H5 | 109.3° | 109.4° |
| C1 | C2 | C3 | 110.6° | 109.6° |
| C1 | C2 | C4 | 108.3° | 109.5° |
| C1 | C2 | O5 | 105.6° | 109.5° |
| C2 | C1 | H4 | 109.4° | 109.5° |
| C2 | C1 | H5 | 109.3° | 109.5° |
| C3 | C2 | C4 | 110.3° | 109.5° |
| C3 | C2 | O5 | 109.1° | 109.6° |
| C2 | C3 | H8 | 109.5° | 109.5° |
| C2 | C3 | H7 | 109.5° | 109.5° |
| C2 | C3 | H6 | 109.4° | 109.4° |
| C2 | C4 | O1 | 111.6° | 109.2° |
| C4 | C2 | O5 | 112.9° | 109.1° |
| C2 | C4 | H9 | 108.9° | 109.5° |
| C2 | C4 | H10 | 108.9° | 109.5° |
| C4 | O1 | C5 | 113.1° | 113.6° |
| O1 | C4 | H9 | 108.9° | 109.6° |
| O1 | C4 | H10 | 109.0° | 109.5° |
| O1 | C5 | C6 | 108.9° | 109.2° |
| O1 | C5 | H12 | 109.6° | 109.6° |
| O1 | C5 | H11 | 109.6° | 109.5° |
| C5 | C6 | C7 | 117.5° | 109.6° |
| C5 | C6 | O5 | 109.3° | 109.2° |
| C5 | C6 | H | 107.6° | 109.5° |
| C6 | C5 | H12 | 109.6° | 109.5° |
| C6 | C5 | H11 | 109.6° | 109.5° |
| C6 | C7 | O2 | 109.3° | 109.5° |
| C7 | C6 | O5 | 106.0° | 109.5° |
| C6 | C7 | H13 | 109.6° | 109.4° |
| C6 | C7 | H14 | 109.5° | 109.5° |
| C7 | C6 | H | 107.7° | 109.5° |
| C7 | O2 | C8 | 118.0° | 117.0° |
| O2 | C7 | H13 | 109.5° | 109.4° |
| O2 | C7 | H14 | 109.5° | 109.5° |
| O2 | C8 | C9 | 122.5° | 119.9° |
| O2 | C8 | C13 | 117.6° | 120.0° |
| C8 | C9 | C10 | 119.9° | 120.1° |
| C9 | C8 | C13 | 119.9° | 120.1° |
| C8 | C9 | H15 | 120.1° | 119.9° |
| C9 | C10 | C11 | 120.8° | 120.0° |
| C9 | C10 | H16 | 119.6° | 120.0° |
| C10 | C9 | H15 | 120.1° | 120.0° |
| C10 | C11 | C12 | 118.5° | 119.8° |
| C10 | C11 | C14 | 121.0° | 120.1° |
| C11 | C10 | H16 | 119.6° | 120.0° |
| C11 | C12 | C13 | 120.9° | 120.0° |
| C12 | C11 | C14 | 120.3° | 120.1° |
| C11 | C12 | H17 | 119.5° | 120.0° |
| C12 | C13 | C8 | 119.9° | 120.1° |
| C13 | C12 | H17 | 119.6° | 120.0° |
| C12 | C13 | H18 | 120.0° | 120.0° |
| C8 | C13 | H18 | 120.1° | 119.9° |
| C11 | C14 | C15 | 117.1° | 120.1° |
| C11 | C14 | C19 | 124.2° | 120.1° |
| C14 | C15 | C16 | 122.3° | 118.8° |
| C15 | C14 | C19 | 118.3° | 119.7° |
| C14 | C15 | H19 | 118.9° | 120.6° |
| C15 | C16 | C17 | 117.9° | 120.5° |
| C15 | C16 | C18 | 119.8° | 119.1° |
| C16 | C15 | H19 | 118.9° | 120.6° |
| C16 | C17 | N | 117.9° | 120.0° |
| C16 | C17 | O3 | 119.5° | 120.0° |
| C17 | C16 | C18 | 122.3° | 120.5° |
| N | C17 | O3 | 122.6° | 120.0° |
| C17 | N | H21 | 120.0° | 120.0° |
| C17 | N | H20 | 120.0° | 120.0° |
| C16 | C18 | O4 | 125.0° | 119.9° |
| C16 | C18 | N1 | 115.0° | 120.2° |
| O4 | C18 | N1 | 119.9° | 119.9° |
| C18 | N1 | C19 | 125.8° | 121.3° |
| C18 | N1 | H22 | 117.1° | 119.3° |
| N1 | C19 | C14 | 118.8° | 121.0° |
| N1 | C19 | C20 | 114.4° | 119.5° |
| C19 | N1 | H22 | 117.1° | 119.4° |
| C14 | C19 | C20 | 126.6° | 119.5° |
| C19 | C20 | F | 111.8° | 109.4° |
| C19 | C20 | F1 | 112.9° | 109.5° |
| C19 | C20 | F2 | 112.2° | 109.5° |
| F | C20 | F1 | 106.8° | 109.4° |
| F | C20 | F2 | 107.1° | 109.5° |
| F1 | C20 | F2 | 105.6° | 109.5° |
| C6 | O5 | C2 | 115.0° | 113.6° |
| O5 | C6 | H | 108.4° | 109.5° |
| H4 | C1 | H5 | 109.5° | 109.5° |
| H8 | C3 | H7 | 109.5° | 109.4° |
| H8 | C3 | H6 | 109.5° | 109.5° |
| H7 | C3 | H6 | 109.5° | 109.5° |
| H21 | N | H20 | 120.0° | 120.0° |
| H13 | C7 | H14 | 109.5° | 109.4° |
| H12 | C5 | H11 | 109.5° | 109.6° |
| H9 | C4 | H10 | 109.4° | 109.6° |
| H1 | C | H3 | 109.5° | 109.5° |
| H1 | C | H2 | 109.5° | 109.5° |
| H3 | C | H2 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 154.2° | 180.0° |
| C | O | C1 | H4 | 34.2° | 60.0° |
| C | O | C1 | H5 | 85.7° | 60.0° |
| O | C | H1 | H3 | 120.0° | 120.0° |
| O | C | H1 | H2 | 120.0° | 120.1° |
| O | C | H3 | H2 | 120.0° | 120.0° |
| O | C1 | C2 | H4 | 120.1° | 120.0° |
| O | C1 | C2 | H5 | 120.1° | 120.0° |
| O | C1 | C2 | C3 | 80.9° | 59.9° |
| O | C1 | C2 | C4 | 158.2° | 180.0° |
| O | C1 | C2 | O5 | 37.0° | 60.4° |
| O | C1 | H4 | H5 | 119.8° | 120.0° |
| C1 | O | C | H1 | 180.0° | 60.0° |
| C1 | O | C | H3 | 60.0° | 60.0° |
| C1 | O | C | H2 | 60.0° | 180.0° |
| C1 | C2 | C3 | C4 | 119.7° | 120.1° |
| C1 | C2 | C3 | O5 | 115.7° | 120.2° |
| C1 | C2 | C4 | O5 | 116.5° | 119.9° |
| C1 | C2 | C4 | O1 | 160.9° | 175.2° |
| C1 | C2 | O5 | C6 | 164.5° | 177.8° |
| C2 | C1 | H4 | H5 | 119.8° | 120.1° |
| C1 | C2 | C3 | H8 | 180.0° | 60.0° |
| C1 | C2 | C3 | H7 | 60.0° | 179.9° |
| C1 | C2 | C3 | H6 | 60.0° | 60.0° |
| C1 | C2 | C4 | H9 | 78.8° | 64.8° |
| C1 | C2 | C4 | H10 | 40.5° | 55.3° |
| C3 | C2 | C4 | O5 | 122.3° | 120.0° |
| C3 | C2 | C4 | O1 | 78.0° | 64.7° |
| C3 | C2 | O5 | C6 | 76.6° | 62.0° |
| C3 | C2 | C1 | H4 | 39.2° | 179.8° |
| C3 | C2 | C1 | H5 | 159.1° | 60.1° |
| C2 | C3 | H8 | H7 | 120.0° | 120.0° |
| C2 | C3 | H8 | H6 | 120.0° | 120.0° |
| C2 | C3 | H7 | H6 | 120.0° | 120.0° |
| C3 | C2 | C4 | H9 | 42.3° | 55.3° |
| C3 | C2 | C4 | H10 | 161.7° | 175.4° |
| C2 | C4 | O1 | H9 | 120.3° | 119.9° |
| C2 | C4 | O1 | H10 | 120.3° | 119.8° |
| C2 | C4 | O1 | C5 | 53.4° | 57.9° |
| C4 | C2 | O5 | C6 | 46.4° | 57.9° |
| C4 | C2 | C1 | H4 | 81.7° | 60.1° |
| C4 | C2 | C1 | H5 | 38.1° | 60.0° |
| C4 | C2 | C3 | H8 | 60.3° | 60.1° |
| C4 | C2 | C3 | H7 | 179.7° | 59.8° |
| C4 | C2 | C3 | H6 | 59.7° | 179.9° |
| C2 | C4 | H9 | H10 | 119.0° | 120.1° |
| C4 | O1 | C5 | C6 | 61.6° | 57.9° |
| O1 | C4 | C2 | O5 | 44.3° | 55.3° |
| C4 | O1 | C5 | H12 | 178.5° | 177.8° |
| C4 | O1 | C5 | H11 | 58.3° | 61.9° |
| O1 | C4 | H9 | H10 | 119.0° | 120.2° |
| O1 | C5 | C6 | H12 | 119.9° | 120.0° |
| O1 | C5 | C6 | H11 | 119.9° | 119.9° |
| O1 | C5 | C6 | C7 | 179.6° | 175.2° |
| O1 | C5 | C6 | O5 | 59.6° | 55.3° |
| O1 | C5 | C6 | H | 57.9° | 64.6° |
| O1 | C5 | H12 | H11 | 120.2° | 120.2° |
| C5 | O1 | C4 | H9 | 173.7° | 177.9° |
| C5 | O1 | C4 | H10 | 66.9° | 61.9° |
| C5 | C6 | C7 | O5 | 122.4° | 119.7° |
| C5 | C6 | C7 | H | 121.7° | 120.2° |
| C5 | C6 | C7 | O2 | 8.1° | 175.1° |
| C5 | C6 | O5 | H | 117.1° | 119.9° |
| C5 | C6 | O5 | C2 | 53.9° | 57.9° |
| C5 | C6 | C7 | H13 | 111.9° | 64.9° |
| C5 | C6 | C7 | H14 | 128.0° | 55.1° |
| C6 | C5 | H12 | H11 | 120.3° | 120.1° |
| C6 | C7 | O2 | H13 | 120.0° | 120.0° |
| C6 | C7 | O2 | H14 | 120.0° | 120.1° |
| C6 | C7 | O2 | C8 | 163.6° | 180.0° |
| C7 | C6 | O5 | H | 115.4° | 120.1° |
| C7 | C6 | O5 | C2 | 178.7° | 177.9° |
| C6 | C7 | H13 | H14 | 120.1° | 120.0° |
| C7 | C6 | C5 | H12 | 59.7° | 64.8° |
| C7 | C6 | C5 | H11 | 60.5° | 55.3° |
| C7 | O2 | C8 | C9 | 41.7° | 180.0° |
| C7 | O2 | C8 | C13 | 138.6° | 0.3° |
| O2 | C7 | C6 | O5 | 130.5° | 65.1° |
| O2 | C7 | H13 | H14 | 120.1° | 120.0° |
| O2 | C7 | C6 | H | 113.6° | 55.0° |
| O2 | C8 | C9 | C13 | 179.7° | 179.7° |
| O2 | C8 | C9 | C10 | 179.7° | 180.0° |
| O2 | C8 | C13 | C12 | 179.6° | 179.9° |
| O2 | C8 | C13 | H18 | 0.4° | 0.0° |
| O2 | C8 | C9 | H15 | 0.4° | 0.0° |
| C8 | O2 | C7 | H13 | 43.6° | 60.0° |
| C8 | O2 | C7 | H14 | 76.5° | 59.9° |
| C8 | C9 | C10 | H15 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.6° | 0.1° |
| C9 | C8 | C13 | C12 | 0.1° | 0.2° |
| C9 | C8 | C13 | H18 | 179.9° | 179.7° |
| C8 | C9 | C10 | H16 | 179.4° | 180.0° |
| C9 | C10 | C11 | H16 | 180.0° | 179.8° |
| C9 | C10 | C11 | C12 | 0.2° | 0.2° |
| C10 | C9 | C8 | C13 | 0.6° | 0.3° |
| C9 | C10 | C11 | C14 | 175.5° | 179.9° |
| C10 | C11 | C12 | C14 | 175.4° | 179.7° |
| C10 | C11 | C12 | C13 | 0.9° | 0.2° |
| C10 | C11 | C14 | C15 | 119.4° | 114.5° |
| C10 | C11 | C14 | C19 | 52.5° | 65.7° |
| C10 | C11 | C12 | H17 | 179.2° | 179.8° |
| C11 | C10 | C9 | H15 | 179.4° | 179.9° |
| C11 | C12 | C13 | H17 | 180.0° | 180.0° |
| C11 | C12 | C13 | C8 | 0.8° | 0.0° |
| C12 | C11 | C14 | C15 | 55.9° | 65.8° |
| C12 | C11 | C14 | C19 | 132.3° | 114.0° |
| C11 | C12 | C13 | H18 | 179.2° | 180.0° |
| C12 | C11 | C10 | H16 | 179.9° | 179.7° |
| C12 | C13 | C8 | H18 | 180.0° | 179.9° |
| C13 | C12 | C11 | C14 | 176.2° | 180.0° |
| C8 | C13 | C12 | H17 | 179.2° | 180.0° |
| C13 | C8 | C9 | H15 | 179.3° | 179.7° |
| C11 | C14 | C15 | C19 | 172.3° | 179.8° |
| C11 | C14 | C15 | C16 | 169.2° | 180.0° |
| C11 | C14 | C19 | N1 | 169.0° | 179.7° |
| C11 | C14 | C19 | C20 | 4.7° | 0.0° |
| C14 | C11 | C12 | H17 | 3.8° | 0.0° |
| C11 | C14 | C15 | H19 | 10.8° | 0.0° |
| C14 | C11 | C10 | H16 | 4.5° | 0.0° |
| C14 | C15 | C16 | H19 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 179.5° | 179.9° |
| C14 | C15 | C16 | C18 | 0.4° | 0.0° |
| C15 | C14 | C19 | N1 | 2.7° | 0.4° |
| C15 | C14 | C19 | C20 | 176.4° | 179.8° |
| C15 | C16 | C17 | C18 | 179.9° | 180.0° |
| C15 | C16 | C17 | N | 176.8° | 173.9° |
| C15 | C16 | C17 | O3 | 3.1° | 6.1° |
| C15 | C16 | C18 | O4 | 174.0° | 180.0° |
| C15 | C16 | C18 | N1 | 2.6° | 0.0° |
| C16 | C15 | C14 | C19 | 3.2° | 0.2° |
| C16 | C17 | N | O3 | 179.9° | 180.0° |
| C17 | C16 | C18 | O4 | 5.9° | 0.0° |
| C17 | C16 | C18 | N1 | 177.5° | 180.0° |
| C17 | C16 | C15 | H19 | 0.5° | 0.0° |
| C16 | C17 | N | H21 | 179.9° | 174.5° |
| C16 | C17 | N | H20 | 0.1° | 5.5° |
| N | C17 | C16 | C18 | 3.3° | 6.1° |
| C17 | N | H21 | H20 | 180.0° | 179.9° |
| O3 | C17 | C16 | C18 | 176.8° | 173.9° |
| O3 | C17 | N | H21 | 0.0° | 5.5° |
| O3 | C17 | N | H20 | 180.0° | 174.5° |
| C16 | C18 | O4 | N1 | 176.5° | 180.0° |
| C16 | C18 | N1 | C19 | 3.2° | 0.3° |
| C18 | C16 | C15 | H19 | 179.6° | 180.0° |
| C16 | C18 | N1 | H22 | 176.8° | 179.9° |
| O4 | C18 | N1 | C19 | 173.6° | 179.7° |
| O4 | C18 | N1 | H22 | 6.4° | 0.0° |
| C18 | N1 | C19 | H22 | 180.0° | 179.7° |
| C18 | N1 | C19 | C14 | 0.5° | 0.5° |
| C18 | N1 | C19 | C20 | 174.0° | 179.8° |
| N1 | C19 | C14 | C20 | 173.7° | 179.8° |
| N1 | C19 | C20 | F | 94.1° | 18.9° |
| N1 | C19 | C20 | F1 | 145.4° | 138.8° |
| N1 | C19 | C20 | F2 | 26.3° | 101.1° |
| C14 | C19 | C20 | F | 79.8° | 161.4° |
| C14 | C19 | C20 | F1 | 40.7° | 41.4° |
| C14 | C19 | C20 | F2 | 159.8° | 78.7° |
| C19 | C14 | C15 | H19 | 176.9° | 179.8° |
| C14 | C19 | N1 | H22 | 179.5° | 179.8° |
| C19 | C20 | F | F1 | 124.0° | 120.0° |
| C19 | C20 | F | F2 | 123.3° | 120.0° |
| C19 | C20 | F1 | F2 | 122.9° | 120.0° |
| C20 | C19 | N1 | H22 | 6.1° | 0.1° |
| F | C20 | F1 | F2 | 113.8° | 120.0° |
| O5 | C6 | C7 | H13 | 10.5° | 54.8° |
| O5 | C6 | C7 | H14 | 109.6° | 174.8° |
| O5 | C6 | C5 | H12 | 179.5° | 175.2° |
| O5 | C6 | C5 | H11 | 60.3° | 64.6° |
| O5 | C2 | C1 | H4 | 157.1° | 59.6° |
| O5 | C2 | C1 | H5 | 83.0° | 179.7° |
| O5 | C2 | C3 | H8 | 64.3° | 179.8° |
| O5 | C2 | C3 | H7 | 55.7° | 59.8° |
| O5 | C2 | C3 | H6 | 175.7° | 60.2° |
| C2 | O5 | C6 | H | 63.2° | 62.0° |
| O5 | C2 | C4 | H9 | 164.7° | 175.3° |
| O5 | C2 | C4 | H10 | 76.0° | 64.6° |
| H8 | C3 | H7 | H6 | 120.0° | 120.0° |
| H17 | C12 | C13 | H18 | 0.8° | 0.0° |
| H16 | C10 | C9 | H15 | 0.6° | 0.1° |
| H13 | C7 | C6 | H | 126.4° | 175.0° |
| H14 | C7 | C6 | H | 6.4° | 65.1° |
| H | C6 | C5 | H12 | 62.0° | 55.3° |
| H | C6 | C5 | H11 | 177.8° | 175.5° |
| H1 | C | H3 | H2 | 120.0° | 120.0° |
