A1CUA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C1 | sing | 1.40Å | 1.35Å | |
| C1 | F2 | sing | 1.40Å | 1.37Å | |
| C1 | F3 | sing | 1.40Å | 1.37Å | |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C2 | C3 | sing | 1.39Å | 1.41Å | |
| C2 | C6 | doub | 1.40Å | 1.36Å | |
| C3 | C4 | doub | 1.38Å | 1.38Å | |
| C4 | N1 | sing | 1.37Å | 1.35Å | |
| C4 | C8 | sing | 1.47Å | 1.46Å | |
| N1 | C5 | sing | 1.35Å | 1.41Å | |
| C5 | O1 | doub | 1.22Å | 1.23Å | |
| C5 | C6 | sing | 1.42Å | 1.45Å | |
| C6 | C7 | sing | 1.43Å | 1.41Å | |
| C7 | N2 | trip | 1.14Å | 1.16Å | |
| C8 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C8 | C12 | sing | 1.41Å | 1.42Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C11 | N3 | sing | 1.32Å | 1.33Å | Aromatic |
| N3 | C12 | doub | 1.32Å | 1.35Å | Aromatic |
| C12 | N4 | sing | 1.38Å | 1.42Å | |
| N4 | C13 | sing | 1.47Å | 1.48Å | |
| N4 | C16 | sing | 1.47Å | 1.46Å | |
| C13 | C14 | sing | 1.53Å | 1.45Å | |
| C14 | O2 | sing | 1.43Å | 1.42Å | |
| O2 | C15 | sing | 1.43Å | 1.57Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C9 | H3 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C1 | F2 | 106.5° | 109.5° |
| F1 | C1 | F3 | 98.7° | 109.4° |
| F1 | C1 | C2 | 110.7° | 109.5° |
| F2 | C1 | F3 | 107.6° | 109.5° |
| F2 | C1 | C2 | 113.5° | 109.4° |
| F3 | C1 | C2 | 118.4° | 109.5° |
| C1 | C2 | C3 | 118.1° | 120.4° |
| C1 | C2 | C6 | 120.8° | 120.4° |
| C3 | C2 | C6 | 121.1° | 119.1° |
| C2 | C3 | C4 | 119.8° | 119.9° |
| C2 | C3 | H1 | 120.1° | 120.0° |
| C2 | C6 | C5 | 119.3° | 119.2° |
| C2 | C6 | C7 | 125.8° | 120.4° |
| C3 | C4 | N1 | 120.6° | 120.8° |
| C3 | C4 | C8 | 117.3° | 119.6° |
| C4 | C3 | H1 | 120.1° | 120.1° |
| N1 | C4 | C8 | 121.7° | 119.6° |
| C4 | N1 | C5 | 122.0° | 120.9° |
| C4 | N1 | H2 | 119.0° | 119.6° |
| C4 | C8 | C9 | 114.1° | 120.6° |
| C4 | C8 | C12 | 126.7° | 120.6° |
| N1 | C5 | O1 | 119.7° | 120.0° |
| N1 | C5 | C6 | 117.2° | 120.1° |
| C5 | N1 | H2 | 119.0° | 119.5° |
| O1 | C5 | C6 | 123.2° | 120.0° |
| C5 | C6 | C7 | 114.9° | 120.4° |
| C6 | C7 | N2 | 179.4° | 180.0° |
| C9 | C8 | C12 | 118.7° | 118.8° |
| C8 | C9 | C10 | 119.1° | 118.3° |
| C8 | C9 | H3 | 120.5° | 120.9° |
| C8 | C12 | N3 | 122.1° | 120.3° |
| C8 | C12 | N4 | 119.5° | 119.8° |
| C9 | C10 | C11 | 118.2° | 119.5° |
| C9 | C10 | H4 | 120.9° | 120.2° |
| C10 | C9 | H3 | 120.4° | 120.8° |
| C10 | C11 | N3 | 124.0° | 121.2° |
| C11 | C10 | H4 | 120.9° | 120.2° |
| C10 | C11 | H5 | 118.0° | 119.4° |
| C11 | N3 | C12 | 117.7° | 121.8° |
| N3 | C11 | H5 | 118.0° | 119.4° |
| N3 | C12 | N4 | 118.4° | 119.9° |
| C12 | N4 | C13 | 110.4° | 111.0° |
| C12 | N4 | C16 | 116.9° | 111.0° |
| C13 | N4 | C16 | 113.6° | 110.8° |
| N4 | C13 | C14 | 108.8° | 109.3° |
| N4 | C13 | H7 | 109.6° | 109.5° |
| N4 | C13 | H6 | 109.6° | 109.6° |
| N4 | C16 | C15 | 113.5° | 109.3° |
| N4 | C16 | H12 | 108.5° | 109.4° |
| N4 | C16 | H13 | 108.4° | 109.6° |
| C13 | C14 | O2 | 116.7° | 109.3° |
| C14 | C13 | H7 | 109.6° | 109.5° |
| C14 | C13 | H6 | 109.6° | 109.5° |
| C13 | C14 | H9 | 107.6° | 109.5° |
| C13 | C14 | H8 | 107.6° | 109.5° |
| C14 | O2 | C15 | 109.9° | 113.7° |
| O2 | C14 | H9 | 107.6° | 109.5° |
| O2 | C14 | H8 | 107.6° | 109.5° |
| O2 | C15 | C16 | 108.1° | 109.3° |
| O2 | C15 | H11 | 109.8° | 109.5° |
| O2 | C15 | H10 | 109.8° | 109.5° |
| C16 | C15 | H11 | 109.8° | 109.5° |
| C16 | C15 | H10 | 109.8° | 109.5° |
| C15 | C16 | H12 | 108.5° | 109.5° |
| C15 | C16 | H13 | 108.5° | 109.5° |
| H7 | C13 | H6 | 109.5° | 109.5° |
| H11 | C15 | H10 | 109.5° | 109.5° |
| H9 | C14 | H8 | 109.5° | 109.5° |
| H12 | C16 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C1 | F2 | F3 | 105.0° | 120.0° |
| F1 | C1 | F2 | C2 | 122.0° | 120.0° |
| F1 | C1 | F3 | C2 | 119.3° | 120.0° |
| F1 | C1 | C2 | C3 | 118.1° | 60.0° |
| F1 | C1 | C2 | C6 | 59.1° | 119.3° |
| F2 | C1 | F3 | C2 | 130.3° | 120.0° |
| F2 | C1 | C2 | C3 | 1.5° | 180.0° |
| F2 | C1 | C2 | C6 | 178.8° | 0.7° |
| F3 | C1 | C2 | C3 | 129.0° | 60.0° |
| F3 | C1 | C2 | C6 | 53.7° | 120.7° |
| C1 | C2 | C3 | C6 | 177.3° | 179.3° |
| C1 | C2 | C3 | C4 | 179.6° | 180.0° |
| C1 | C2 | C6 | C5 | 179.1° | 179.8° |
| C1 | C2 | C6 | C7 | 2.4° | 0.2° |
| C1 | C2 | C3 | H1 | 0.4° | 0.0° |
| C2 | C3 | C4 | H1 | 180.0° | 180.0° |
| C2 | C3 | C4 | N1 | 3.7° | 0.5° |
| C2 | C3 | C4 | C8 | 176.8° | 179.5° |
| C3 | C2 | C6 | C5 | 1.9° | 0.5° |
| C3 | C2 | C6 | C7 | 179.5° | 179.5° |
| C6 | C2 | C3 | C4 | 3.2° | 0.7° |
| C2 | C6 | C5 | N1 | 1.2° | 0.0° |
| C2 | C6 | C5 | O1 | 179.1° | 180.0° |
| C2 | C6 | C5 | C7 | 178.7° | 180.0° |
| C2 | C6 | C7 | N2 | 11.2° | 93.5° |
| C6 | C2 | C3 | H1 | 176.8° | 179.3° |
| C3 | C4 | N1 | C8 | 172.8° | 179.9° |
| C3 | C4 | N1 | C5 | 3.1° | 0.1° |
| C3 | C4 | C8 | C9 | 130.6° | 55.8° |
| C3 | C4 | C8 | C12 | 41.3° | 124.1° |
| C3 | C4 | N1 | H2 | 176.9° | 179.7° |
| C4 | N1 | C5 | H2 | 180.0° | 179.7° |
| C4 | N1 | C5 | O1 | 178.5° | 179.7° |
| C4 | N1 | C5 | C6 | 1.8° | 0.3° |
| N1 | C4 | C8 | C9 | 42.4° | 124.1° |
| N1 | C4 | C8 | C12 | 145.7° | 56.0° |
| N1 | C4 | C3 | H1 | 176.3° | 179.6° |
| C8 | C4 | N1 | C5 | 175.9° | 180.0° |
| C4 | C8 | C9 | C12 | 172.6° | 179.9° |
| C4 | C8 | C9 | C10 | 176.5° | 180.0° |
| C4 | C8 | C12 | N3 | 174.2° | 179.9° |
| C4 | C8 | C12 | N4 | 5.9° | 0.1° |
| C8 | C4 | N1 | H2 | 4.1° | 0.3° |
| C8 | C4 | C3 | H1 | 3.2° | 0.5° |
| C4 | C8 | C9 | H3 | 3.5° | 0.1° |
| N1 | C5 | O1 | C6 | 179.7° | 179.9° |
| N1 | C5 | C6 | C7 | 179.9° | 180.0° |
| O1 | C5 | C6 | C7 | 0.4° | 0.0° |
| O1 | C5 | N1 | H2 | 1.5° | 0.0° |
| C5 | C6 | C7 | N2 | 170.2° | 86.5° |
| C6 | C5 | N1 | H2 | 178.2° | 179.9° |
| C8 | C9 | C10 | H3 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 2.6° | 0.1° |
| C9 | C8 | C12 | N3 | 2.7° | 0.0° |
| C9 | C8 | C12 | N4 | 177.4° | 180.0° |
| C8 | C9 | C10 | H4 | 177.4° | 180.0° |
| C12 | C8 | C9 | C10 | 3.9° | 0.1° |
| C8 | C12 | N3 | C11 | 0.1° | 0.0° |
| C8 | C12 | N3 | N4 | 179.9° | 180.0° |
| C8 | C12 | N4 | C13 | 163.8° | 120.5° |
| C8 | C12 | N4 | C16 | 64.3° | 115.9° |
| C12 | C8 | C9 | H3 | 176.1° | 180.0° |
| C9 | C10 | C11 | H4 | 180.0° | 179.9° |
| C9 | C10 | C11 | N3 | 0.1° | 0.1° |
| C9 | C10 | C11 | H5 | 179.9° | 180.0° |
| C10 | C11 | N3 | H5 | 180.0° | 179.9° |
| C10 | C11 | N3 | C12 | 1.3° | 0.1° |
| C11 | C10 | C9 | H3 | 177.4° | 179.9° |
| C11 | N3 | C12 | N4 | 180.0° | 180.0° |
| N3 | C11 | C10 | H4 | 179.9° | 180.0° |
| N3 | C12 | N4 | C13 | 16.3° | 59.5° |
| N3 | C12 | N4 | C16 | 115.6° | 64.2° |
| C12 | N3 | C11 | H5 | 178.7° | 180.0° |
| C12 | N4 | C13 | C16 | 133.6° | 123.8° |
| C12 | N4 | C13 | C14 | 173.1° | 177.6° |
| C12 | N4 | C16 | C15 | 175.8° | 177.6° |
| C12 | N4 | C13 | H7 | 67.0° | 57.7° |
| C12 | N4 | C13 | H6 | 53.2° | 62.4° |
| C12 | N4 | C16 | H12 | 55.2° | 62.5° |
| C12 | N4 | C16 | H13 | 63.7° | 57.6° |
| N4 | C13 | C14 | H7 | 119.9° | 119.9° |
| N4 | C13 | C14 | H6 | 119.9° | 120.0° |
| N4 | C13 | C14 | O2 | 57.5° | 56.8° |
| C13 | N4 | C16 | C15 | 53.9° | 58.6° |
| N4 | C13 | H7 | H6 | 120.3° | 120.1° |
| N4 | C13 | C14 | H9 | 178.5° | 176.8° |
| N4 | C13 | C14 | H8 | 63.6° | 63.1° |
| C13 | N4 | C16 | H12 | 174.4° | 61.3° |
| C13 | N4 | C16 | H13 | 66.7° | 178.6° |
| C16 | N4 | C13 | C14 | 53.3° | 58.6° |
| N4 | C16 | C15 | O2 | 50.6° | 56.8° |
| N4 | C16 | C15 | H12 | 120.6° | 119.9° |
| N4 | C16 | C15 | H13 | 120.6° | 120.0° |
| C16 | N4 | C13 | H7 | 66.6° | 178.6° |
| C16 | N4 | C13 | H6 | 173.2° | 61.4° |
| N4 | C16 | C15 | H11 | 170.4° | 63.1° |
| N4 | C16 | C15 | H10 | 69.2° | 176.8° |
| N4 | C16 | H12 | H13 | 118.2° | 120.1° |
| C13 | C14 | O2 | H9 | 121.0° | 120.0° |
| C13 | C14 | O2 | H8 | 121.1° | 119.9° |
| C13 | C14 | O2 | C15 | 57.6° | 58.7° |
| C14 | C13 | H7 | H6 | 120.3° | 120.1° |
| C13 | C14 | H9 | H8 | 116.7° | 120.1° |
| C14 | O2 | C15 | C16 | 50.7° | 58.6° |
| O2 | C14 | C13 | H7 | 62.4° | 176.8° |
| O2 | C14 | C13 | H6 | 177.4° | 63.2° |
| C14 | O2 | C15 | H11 | 170.5° | 61.3° |
| C14 | O2 | C15 | H10 | 69.0° | 178.6° |
| O2 | C14 | H9 | H8 | 116.7° | 120.1° |
| O2 | C15 | C16 | H11 | 119.8° | 120.0° |
| O2 | C15 | C16 | H10 | 119.8° | 120.0° |
| O2 | C15 | H11 | H10 | 120.6° | 120.1° |
| C15 | O2 | C14 | H9 | 178.6° | 178.6° |
| C15 | O2 | C14 | H8 | 63.5° | 61.3° |
| O2 | C15 | C16 | H12 | 171.2° | 63.1° |
| O2 | C15 | C16 | H13 | 70.0° | 176.8° |
| C16 | C15 | H11 | H10 | 120.6° | 120.1° |
| C15 | C16 | H12 | H13 | 118.2° | 120.1° |
| H4 | C10 | C11 | H5 | 0.0° | 0.1° |
| H4 | C10 | C9 | H3 | 2.6° | 0.0° |
| H7 | C13 | C14 | H9 | 58.6° | 63.3° |
| H7 | C13 | C14 | H8 | 176.5° | 56.8° |
| H6 | C13 | C14 | H9 | 61.6° | 56.8° |
| H6 | C13 | C14 | H8 | 56.3° | 176.9° |
| H11 | C15 | C16 | H12 | 69.0° | 177.0° |
| H11 | C15 | C16 | H13 | 49.8° | 56.9° |
| H10 | C15 | C16 | H12 | 51.4° | 56.9° |
| H10 | C15 | C16 | H13 | 170.3° | 63.2° |
