A1CA6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F26 | C25 | sing | 1.40Å | 1.41Å | |
| F27 | C25 | sing | 1.40Å | 1.40Å | |
| C25 | F28 | sing | 1.40Å | 1.39Å | |
| C25 | O24 | sing | 1.43Å | 1.44Å | |
| O24 | C21 | sing | 1.36Å | 1.35Å | |
| C21 | C22 | doub | 1.39Å | 1.38Å | Aromatic |
| C21 | C20 | sing | 1.39Å | 1.37Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.37Å | Aromatic |
| C23 | C18 | doub | 1.39Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.37Å | Aromatic |
| C18 | N16 | sing | 1.40Å | 1.39Å | |
| N14 | C15 | sing | 1.33Å | 1.33Å | Aromatic |
| N14 | C13 | doub | 1.32Å | 1.32Å | Aromatic |
| N16 | C15 | sing | 1.37Å | 1.36Å | Aromatic |
| N16 | N17 | sing | 1.40Å | 1.38Å | Aromatic |
| C15 | C10 | doub | 1.41Å | 1.41Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| F31 | C2 | sing | 1.35Å | 1.34Å | |
| N17 | C9 | doub | 1.30Å | 1.30Å | Aromatic |
| C2 | C1 | doub | 1.33Å | 1.34Å | |
| C2 | C3 | sing | 1.47Å | 1.46Å | |
| C12 | C11 | doub | 1.37Å | 1.37Å | Aromatic |
| C10 | C9 | sing | 1.46Å | 1.46Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.41Å | Aromatic |
| C9 | C7 | sing | 1.51Å | 1.51Å | |
| C6 | N5 | sing | 1.47Å | 1.48Å | |
| C6 | C7 | sing | 1.53Å | 1.54Å | |
| C11 | C29 | sing | 1.51Å | 1.52Å | |
| C3 | N5 | sing | 1.35Å | 1.35Å | |
| C3 | O4 | doub | 1.22Å | 1.22Å | |
| N5 | C8 | sing | 1.47Å | 1.48Å | |
| C7 | C8 | sing | 1.54Å | 1.52Å | |
| C29 | O30 | sing | 1.43Å | 1.43Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C20 | H7 | sing | 1.08Å | 1.08Å | |
| C22 | H8 | sing | 1.08Å | 1.08Å | |
| C1 | H9 | sing | 1.08Å | 1.08Å | |
| C1 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C19 | H12 | sing | 1.08Å | 1.08Å | |
| C23 | H13 | sing | 1.08Å | 1.08Å | |
| C29 | H14 | sing | 1.09Å | 1.10Å | |
| C29 | H15 | sing | 1.09Å | 1.10Å | |
| O30 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F26 | C25 | F27 | 106.3° | 109.5° |
| F26 | C25 | F28 | 109.7° | 109.5° |
| F26 | C25 | O24 | 113.3° | 109.5° |
| F27 | C25 | F28 | 109.4° | 109.5° |
| F27 | C25 | O24 | 107.9° | 109.4° |
| F28 | C25 | O24 | 110.1° | 109.5° |
| C25 | O24 | C21 | 114.3° | 117.0° |
| O24 | C21 | C22 | 121.8° | 120.0° |
| O24 | C21 | C20 | 119.0° | 120.0° |
| C22 | C21 | C20 | 119.1° | 120.0° |
| C21 | C22 | C23 | 120.0° | 120.0° |
| C21 | C22 | H8 | 120.0° | 120.0° |
| C21 | C20 | C19 | 121.1° | 120.0° |
| C21 | C20 | H7 | 119.4° | 120.0° |
| C22 | C23 | C18 | 120.0° | 120.0° |
| C23 | C22 | H8 | 120.0° | 120.0° |
| C22 | C23 | H13 | 120.0° | 120.0° |
| C20 | C19 | C18 | 120.0° | 119.9° |
| C19 | C20 | H7 | 119.4° | 120.0° |
| C20 | C19 | H12 | 120.0° | 120.1° |
| C23 | C18 | C19 | 119.7° | 120.0° |
| C23 | C18 | N16 | 120.4° | 120.0° |
| C18 | C23 | H13 | 120.0° | 120.0° |
| C19 | C18 | N16 | 119.9° | 120.0° |
| C18 | C19 | H12 | 120.0° | 120.0° |
| C18 | N16 | C15 | 126.2° | 125.4° |
| C18 | N16 | N17 | 124.2° | 125.4° |
| C15 | N14 | C13 | 121.1° | 121.5° |
| N14 | C15 | N16 | 133.3° | 133.6° |
| N14 | C15 | C10 | 120.1° | 119.9° |
| N14 | C13 | C12 | 121.7° | 121.6° |
| N14 | C13 | H6 | 119.2° | 119.2° |
| C15 | N16 | N17 | 109.6° | 109.2° |
| N16 | C15 | C10 | 106.6° | 106.5° |
| N16 | N17 | C9 | 110.3° | 110.1° |
| C15 | C10 | C9 | 105.8° | 106.5° |
| C15 | C10 | C11 | 119.7° | 119.3° |
| C13 | C12 | C11 | 120.2° | 119.6° |
| C12 | C13 | H6 | 119.2° | 119.2° |
| C13 | C12 | H11 | 119.9° | 120.2° |
| F31 | C2 | C1 | 124.8° | 120.0° |
| F31 | C2 | C3 | 121.9° | 120.1° |
| N17 | C9 | C10 | 107.7° | 107.7° |
| N17 | C9 | C7 | 123.8° | 126.1° |
| C1 | C2 | C3 | 113.2° | 120.0° |
| C2 | C1 | H9 | 120.0° | 120.0° |
| C2 | C1 | H10 | 120.0° | 120.0° |
| C2 | C3 | N5 | 121.6° | 120.0° |
| C2 | C3 | O4 | 118.6° | 120.0° |
| C12 | C11 | C10 | 117.3° | 118.2° |
| C12 | C11 | C29 | 121.1° | 120.9° |
| C11 | C12 | H11 | 119.9° | 120.2° |
| C9 | C10 | C11 | 134.6° | 134.2° |
| C10 | C9 | C7 | 128.5° | 126.2° |
| C10 | C11 | C29 | 121.6° | 120.9° |
| C9 | C7 | C6 | 114.2° | 114.2° |
| C9 | C7 | C8 | 114.4° | 114.2° |
| C9 | C7 | H3 | 113.2° | 113.4° |
| N5 | C6 | C7 | 90.1° | 88.0° |
| C6 | N5 | C3 | 138.6° | 136.1° |
| C6 | N5 | C8 | 91.0° | 87.9° |
| N5 | C6 | H1 | 114.0° | 113.5° |
| N5 | C6 | H2 | 114.1° | 113.5° |
| C6 | C7 | C8 | 87.0° | 83.3° |
| C7 | C6 | H1 | 114.1° | 113.4° |
| C7 | C6 | H2 | 114.1° | 113.5° |
| C6 | C7 | H3 | 112.6° | 114.3° |
| C11 | C29 | O30 | 113.3° | 109.5° |
| C11 | C29 | H14 | 108.5° | 109.5° |
| C11 | C29 | H15 | 108.5° | 109.5° |
| N5 | C3 | O4 | 119.8° | 120.0° |
| C3 | N5 | C8 | 130.4° | 136.0° |
| N5 | C8 | C7 | 91.3° | 87.9° |
| N5 | C8 | H4 | 113.8° | 113.5° |
| N5 | C8 | H5 | 113.8° | 113.6° |
| C8 | C7 | H3 | 113.0° | 114.2° |
| C7 | C8 | H4 | 113.8° | 113.5° |
| C7 | C8 | H5 | 113.8° | 113.4° |
| O30 | C29 | H14 | 108.5° | 109.5° |
| O30 | C29 | H15 | 108.5° | 109.5° |
| C29 | O30 | H16 | 109.5° | 114.0° |
| H1 | C6 | H2 | 109.5° | 112.7° |
| H4 | C8 | H5 | 109.4° | 112.8° |
| H9 | C1 | H10 | 120.0° | 120.0° |
| H14 | C29 | H15 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F26 | C25 | F27 | F28 | 118.4° | 120.1° |
| F26 | C25 | F27 | O24 | 121.9° | 120.0° |
| F26 | C25 | F28 | O24 | 125.3° | 120.0° |
| F26 | C25 | O24 | C21 | 170.6° | 60.0° |
| F27 | C25 | F28 | O24 | 118.4° | 119.9° |
| F27 | C25 | O24 | C21 | 53.2° | 180.0° |
| F28 | C25 | O24 | C21 | 66.1° | 60.0° |
| C25 | O24 | C21 | C22 | 107.2° | 180.0° |
| C25 | O24 | C21 | C20 | 68.8° | 0.0° |
| O24 | C21 | C22 | C20 | 176.1° | 180.0° |
| O24 | C21 | C22 | C23 | 178.2° | 179.9° |
| O24 | C21 | C20 | C19 | 178.6° | 180.0° |
| O24 | C21 | C20 | H7 | 1.4° | 0.3° |
| O24 | C21 | C22 | H8 | 1.8° | 0.1° |
| C21 | C22 | C23 | H8 | 180.0° | 179.9° |
| C22 | C21 | C20 | C19 | 2.4° | 0.0° |
| C21 | C22 | C23 | C18 | 0.3° | 0.2° |
| C22 | C21 | C20 | H7 | 177.6° | 179.7° |
| C21 | C22 | C23 | H13 | 179.7° | 180.0° |
| C20 | C21 | C22 | C23 | 2.1° | 0.0° |
| C21 | C20 | C19 | H7 | 180.0° | 179.7° |
| C21 | C20 | C19 | C18 | 0.8° | 0.3° |
| C20 | C21 | C22 | H8 | 177.9° | 179.9° |
| C21 | C20 | C19 | H12 | 179.2° | 179.7° |
| C22 | C23 | C18 | H13 | 180.0° | 179.8° |
| C22 | C23 | C18 | C19 | 1.3° | 0.4° |
| C22 | C23 | C18 | N16 | 177.4° | 179.9° |
| C20 | C19 | C18 | C23 | 1.1° | 0.5° |
| C20 | C19 | C18 | H12 | 180.0° | 180.0° |
| C20 | C19 | C18 | N16 | 177.2° | 180.0° |
| C23 | C18 | C19 | N16 | 176.1° | 179.5° |
| C23 | C18 | N16 | C15 | 151.7° | 35.5° |
| C23 | C18 | N16 | N17 | 25.0° | 144.8° |
| C18 | C23 | C22 | H8 | 179.7° | 179.7° |
| C23 | C18 | C19 | H12 | 178.9° | 179.5° |
| C19 | C18 | N16 | C15 | 24.4° | 145.0° |
| C19 | C18 | N16 | N17 | 158.9° | 34.7° |
| C18 | C19 | C20 | H7 | 179.2° | 180.0° |
| C19 | C18 | C23 | H13 | 178.7° | 179.8° |
| C18 | N16 | C15 | N14 | 2.8° | 0.0° |
| C18 | N16 | C15 | N17 | 177.1° | 179.7° |
| C18 | N16 | C15 | C10 | 177.6° | 180.0° |
| C18 | N16 | N17 | C9 | 177.3° | 179.8° |
| N16 | C18 | C19 | H12 | 2.9° | 0.0° |
| N16 | C18 | C23 | H13 | 2.6° | 0.3° |
| N14 | C15 | N16 | C10 | 179.6° | 180.0° |
| N14 | C15 | N16 | N17 | 179.9° | 179.7° |
| C15 | N14 | C13 | C12 | 0.7° | 0.5° |
| N14 | C15 | C10 | C9 | 179.7° | 180.0° |
| N14 | C15 | C10 | C11 | 0.3° | 0.2° |
| C15 | N14 | C13 | H6 | 179.3° | 179.9° |
| C13 | N14 | C15 | N16 | 178.8° | 179.9° |
| C13 | N14 | C15 | C10 | 0.8° | 0.2° |
| N14 | C13 | C12 | H6 | 180.0° | 179.7° |
| N14 | C13 | C12 | C11 | 0.2° | 0.4° |
| N14 | C13 | C12 | H11 | 179.7° | 180.0° |
| C15 | N16 | N17 | C9 | 0.2° | 0.5° |
| N16 | C15 | C10 | C9 | 0.6° | 0.0° |
| N16 | C15 | C10 | C11 | 179.4° | 179.8° |
| N17 | N16 | C15 | C10 | 0.5° | 0.3° |
| N16 | N17 | C9 | C10 | 0.3° | 0.5° |
| N16 | N17 | C9 | C7 | 179.2° | 179.6° |
| C15 | C10 | C9 | N17 | 0.6° | 0.3° |
| C15 | C10 | C11 | C12 | 0.2° | 0.3° |
| C15 | C10 | C9 | C11 | 180.0° | 179.8° |
| C15 | C10 | C9 | C7 | 179.4° | 179.8° |
| C15 | C10 | C11 | C29 | 179.7° | 179.7° |
| C13 | C12 | C11 | H11 | 180.0° | 179.6° |
| C13 | C12 | C11 | C10 | 0.3° | 0.0° |
| C13 | C12 | C11 | C29 | 179.7° | 180.0° |
| F31 | C2 | C1 | C3 | 178.4° | 180.0° |
| F31 | C2 | C3 | N5 | 0.6° | 0.0° |
| F31 | C2 | C3 | O4 | 178.8° | 179.9° |
| F31 | C2 | C1 | H9 | 178.5° | 180.0° |
| F31 | C2 | C1 | H10 | 1.6° | 0.0° |
| N17 | C9 | C10 | C7 | 178.8° | 180.0° |
| N17 | C9 | C10 | C11 | 179.5° | 180.0° |
| N17 | C9 | C7 | C6 | 81.9° | 60.0° |
| N17 | C9 | C7 | C8 | 16.2° | 33.5° |
| N17 | C9 | C7 | H3 | 147.5° | 166.7° |
| C1 | C2 | C3 | N5 | 179.1° | 180.0° |
| C1 | C2 | C3 | O4 | 0.3° | 0.1° |
| C2 | C1 | H9 | H10 | 180.0° | 180.0° |
| C2 | C3 | N5 | C6 | 1.0° | 180.0° |
| C2 | C3 | N5 | O4 | 179.4° | 179.9° |
| C2 | C3 | N5 | C8 | 179.1° | 0.1° |
| C3 | C2 | C1 | H9 | 0.0° | 0.0° |
| C3 | C2 | C1 | H10 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 179.8° | 180.0° |
| C12 | C11 | C10 | C29 | 179.9° | 180.0° |
| C12 | C11 | C29 | O30 | 3.5° | 0.0° |
| C11 | C12 | C13 | H6 | 179.8° | 180.0° |
| C12 | C11 | C29 | H14 | 124.0° | 120.0° |
| C12 | C11 | C29 | H15 | 117.1° | 120.0° |
| C10 | C9 | C7 | C6 | 99.5° | 120.0° |
| C9 | C10 | C11 | C29 | 0.3° | 0.0° |
| C10 | C9 | C7 | C8 | 162.5° | 146.4° |
| C10 | C9 | C7 | H3 | 31.2° | 13.3° |
| C11 | C10 | C9 | C7 | 0.6° | 0.0° |
| C10 | C11 | C29 | O30 | 176.4° | 180.0° |
| C10 | C11 | C12 | H11 | 179.8° | 179.6° |
| C10 | C11 | C29 | H14 | 55.9° | 60.0° |
| C10 | C11 | C29 | H15 | 63.0° | 60.0° |
| C9 | C7 | C6 | N5 | 121.4° | 139.6° |
| C9 | C7 | C6 | C8 | 115.4° | 113.6° |
| C9 | C7 | C6 | H3 | 130.9° | 132.9° |
| C9 | C7 | C8 | N5 | 121.3° | 139.7° |
| C9 | C7 | C8 | H3 | 131.4° | 132.7° |
| C9 | C7 | C6 | H1 | 4.8° | 105.6° |
| C9 | C7 | C6 | H2 | 122.0° | 24.8° |
| C9 | C7 | C8 | H4 | 121.9° | 24.9° |
| C9 | C7 | C8 | H5 | 4.4° | 105.5° |
| N5 | C6 | C7 | H1 | 116.6° | 114.8° |
| N5 | C6 | C7 | H2 | 116.6° | 114.8° |
| C6 | N5 | C3 | C8 | 179.9° | 179.9° |
| C6 | N5 | C3 | O4 | 179.6° | 0.1° |
| N5 | C6 | C7 | C8 | 5.9° | 26.1° |
| N5 | C6 | H1 | H2 | 129.1° | 130.8° |
| N5 | C6 | C7 | H3 | 107.7° | 87.5° |
| C6 | N5 | C8 | H4 | 123.0° | 87.6° |
| C6 | N5 | C8 | H5 | 110.6° | 141.9° |
| C7 | C6 | N5 | C3 | 173.8° | 152.8° |
| C6 | C7 | C8 | H3 | 113.3° | 113.7° |
| C7 | C6 | H1 | H2 | 129.2° | 130.8° |
| C6 | C7 | C8 | H4 | 122.8° | 88.7° |
| C6 | C7 | C8 | H5 | 110.9° | 140.9° |
| C11 | C29 | O30 | H14 | 120.6° | 120.0° |
| C11 | C29 | O30 | H15 | 120.6° | 120.0° |
| C29 | C11 | C12 | H11 | 0.3° | 0.4° |
| C11 | C29 | H14 | H15 | 118.2° | 120.0° |
| C11 | C29 | O30 | H16 | 180.0° | 180.0° |
| C3 | N5 | C8 | C7 | 173.7° | 152.8° |
| C3 | N5 | C6 | H1 | 69.6° | 38.0° |
| C3 | N5 | C6 | H2 | 57.2° | 92.4° |
| C3 | N5 | C8 | H4 | 56.9° | 92.4° |
| C3 | N5 | C8 | H5 | 69.5° | 38.1° |
| O4 | C3 | N5 | C8 | 0.3° | 180.0° |
| N5 | C8 | C7 | H4 | 116.8° | 114.8° |
| N5 | C8 | C7 | H5 | 116.8° | 114.9° |
| C8 | N5 | C6 | H1 | 110.5° | 141.9° |
| C8 | N5 | C6 | H2 | 122.7° | 87.7° |
| N5 | C8 | C7 | H3 | 107.3° | 87.6° |
| N5 | C8 | H4 | H5 | 128.6° | 130.9° |
| C8 | C7 | C6 | H1 | 110.6° | 140.9° |
| C8 | C7 | C6 | H2 | 122.5° | 88.7° |
| C7 | C8 | H4 | H5 | 128.6° | 130.7° |
| O30 | C29 | H14 | H15 | 118.3° | 120.0° |
| H1 | C6 | C7 | H3 | 135.7° | 27.3° |
| H2 | C6 | C7 | H3 | 8.9° | 157.7° |
| H3 | C7 | C8 | H4 | 9.5° | 157.6° |
| H3 | C7 | C8 | H5 | 135.8° | 27.2° |
| H6 | C13 | C12 | H11 | 0.2° | 0.4° |
| H7 | C20 | C19 | H12 | 0.8° | 0.0° |
| H8 | C22 | C23 | H13 | 0.3° | 0.1° |
| H14 | C29 | O30 | H16 | 59.5° | 60.0° |
| H15 | C29 | O30 | H16 | 59.4° | 60.0° |
