A1FFR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C28 | O27 | sing | 1.43Å | 1.42Å | |
| O27 | C26 | sing | 1.36Å | 1.38Å | |
| C17 | C18 | sing | 1.53Å | 1.49Å | |
| C17 | C16 | sing | 1.55Å | 1.53Å | |
| O19 | C18 | doub | 1.21Å | 1.21Å | |
| C26 | C25 | doub | 1.38Å | 1.40Å | Aromatic |
| C26 | C03 | sing | 1.39Å | 1.42Å | Aromatic |
| C18 | C20 | sing | 1.52Å | 1.52Å | |
| C16 | C15 | sing | 1.54Å | 1.55Å | |
| C25 | C06 | sing | 1.39Å | 1.40Å | Aromatic |
| O02 | C03 | sing | 1.36Å | 1.35Å | |
| O02 | C01 | sing | 1.43Å | 1.41Å | |
| C03 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C20 | sing | 1.54Å | 1.52Å | |
| C15 | N14 | sing | 1.47Å | 1.43Å | |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.42Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.41Å | Aromatic |
| C20 | C21 | sing | 1.53Å | 1.50Å | |
| C06 | N07 | sing | 1.40Å | 1.41Å | |
| C06 | C05 | doub | 1.39Å | 1.41Å | Aromatic |
| N07 | C08 | sing | 1.35Å | 1.40Å | |
| C04 | C05 | sing | 1.38Å | 1.40Å | Aromatic |
| N14 | C13 | sing | 1.39Å | 1.40Å | |
| C13 | C22 | doub | 1.39Å | 1.37Å | Aromatic |
| C10 | C08 | sing | 1.47Å | 1.48Å | |
| C10 | C24 | doub | 1.40Å | 1.38Å | Aromatic |
| C08 | O09 | doub | 1.22Å | 1.22Å | |
| C22 | C24 | sing | 1.38Å | 1.36Å | Aromatic |
| C22 | CL23 | sing | 1.74Å | 1.72Å | |
| C15 | H1 | sing | 1.09Å | 1.10Å | |
| C17 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C24 | H8 | sing | 1.08Å | 1.08Å | |
| C28 | H9 | sing | 1.09Å | 1.10Å | |
| C28 | H10 | sing | 1.09Å | 1.10Å | |
| C28 | H11 | sing | 1.09Å | 1.10Å | |
| C01 | H12 | sing | 1.09Å | 1.10Å | |
| C01 | H13 | sing | 1.09Å | 1.10Å | |
| C01 | H14 | sing | 1.09Å | 1.10Å | |
| C04 | H15 | sing | 1.08Å | 1.08Å | |
| C05 | H16 | sing | 1.08Å | 1.08Å | |
| C11 | H17 | sing | 1.08Å | 1.08Å | |
| C12 | H18 | sing | 1.08Å | 1.08Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C25 | H21 | sing | 1.08Å | 1.08Å | |
| N07 | H22 | sing | 0.97Å | 1.00Å | |
| N14 | H23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C28 | O27 | C26 | 114.9° | 117.0° |
| O27 | C28 | H9 | 109.5° | 109.5° |
| O27 | C28 | H10 | 109.5° | 109.5° |
| O27 | C28 | H11 | 109.5° | 109.5° |
| O27 | C26 | C25 | 119.0° | 120.0° |
| O27 | C26 | C03 | 120.0° | 120.0° |
| C18 | C17 | C16 | 105.5° | 102.9° |
| C17 | C18 | O19 | 125.4° | 127.6° |
| C17 | C18 | C20 | 109.0° | 104.8° |
| C18 | C17 | H2 | 110.5° | 110.7° |
| C18 | C17 | H3 | 110.5° | 110.7° |
| C17 | C16 | C15 | 106.6° | 103.7° |
| C16 | C17 | H2 | 110.4° | 110.7° |
| C16 | C17 | H3 | 110.4° | 110.7° |
| C17 | C16 | H19 | 110.2° | 110.6° |
| C17 | C16 | H20 | 110.2° | 110.6° |
| O19 | C18 | C20 | 125.6° | 127.6° |
| C25 | C26 | C03 | 121.0° | 119.9° |
| C26 | C25 | C06 | 121.9° | 119.9° |
| C26 | C25 | H21 | 119.1° | 120.0° |
| C26 | C03 | O02 | 119.5° | 120.0° |
| C26 | C03 | C04 | 117.6° | 120.0° |
| C18 | C20 | C15 | 104.9° | 106.8° |
| C18 | C20 | C21 | 108.7° | 110.0° |
| C18 | C20 | H4 | 109.2° | 110.0° |
| C16 | C15 | C20 | 102.8° | 106.0° |
| C16 | C15 | N14 | 114.2° | 110.1° |
| C16 | C15 | H1 | 109.3° | 110.2° |
| C15 | C16 | H19 | 110.2° | 110.6° |
| C15 | C16 | H20 | 110.2° | 110.6° |
| C25 | C06 | N07 | 121.1° | 120.0° |
| C25 | C06 | C05 | 116.4° | 120.0° |
| C06 | C25 | H21 | 119.1° | 120.0° |
| C03 | O02 | C01 | 116.2° | 117.0° |
| O02 | C03 | C04 | 122.9° | 120.0° |
| O02 | C01 | H12 | 109.5° | 109.5° |
| O02 | C01 | H13 | 109.5° | 109.5° |
| O02 | C01 | H14 | 109.5° | 109.5° |
| C03 | C04 | C05 | 120.9° | 120.1° |
| C03 | C04 | H15 | 119.6° | 120.0° |
| C20 | C15 | N14 | 109.6° | 110.1° |
| C15 | C20 | C21 | 115.2° | 109.9° |
| C20 | C15 | H1 | 109.6° | 110.2° |
| C15 | C20 | H4 | 109.2° | 110.0° |
| C15 | N14 | C13 | 123.8° | 120.0° |
| N14 | C15 | H1 | 111.0° | 110.1° |
| C15 | N14 | H23 | 105.8° | 120.0° |
| C11 | C12 | C13 | 121.0° | 120.1° |
| C12 | C11 | C10 | 121.4° | 119.9° |
| C12 | C11 | H17 | 119.3° | 120.0° |
| C11 | C12 | H18 | 119.5° | 119.9° |
| C12 | C13 | N14 | 121.8° | 119.9° |
| C12 | C13 | C22 | 115.4° | 120.2° |
| C13 | C12 | H18 | 119.5° | 120.0° |
| C11 | C10 | C08 | 120.7° | 120.0° |
| C11 | C10 | C24 | 116.7° | 119.9° |
| C10 | C11 | H17 | 119.3° | 120.1° |
| C21 | C20 | H4 | 109.4° | 110.0° |
| C20 | C21 | H5 | 109.5° | 109.5° |
| C20 | C21 | H6 | 109.5° | 109.4° |
| C20 | C21 | H7 | 109.5° | 109.4° |
| N07 | C06 | C05 | 122.5° | 120.0° |
| C06 | N07 | C08 | 132.1° | 120.0° |
| C06 | N07 | H22 | 114.0° | 120.0° |
| C06 | C05 | C04 | 122.3° | 120.1° |
| C06 | C05 | H16 | 118.9° | 120.0° |
| N07 | C08 | C10 | 120.2° | 120.0° |
| N07 | C08 | O09 | 120.8° | 120.0° |
| C08 | N07 | H22 | 113.9° | 119.9° |
| C05 | C04 | H15 | 119.6° | 119.9° |
| C04 | C05 | H16 | 118.8° | 119.9° |
| N14 | C13 | C22 | 122.8° | 119.9° |
| C13 | N14 | H23 | 105.8° | 120.0° |
| C13 | C22 | C24 | 124.7° | 120.1° |
| C13 | C22 | CL23 | 117.2° | 120.0° |
| C08 | C10 | C24 | 122.7° | 120.1° |
| C10 | C08 | O09 | 119.0° | 120.0° |
| C10 | C24 | C22 | 120.8° | 119.9° |
| C10 | C24 | H8 | 119.6° | 120.0° |
| C24 | C22 | CL23 | 118.1° | 119.9° |
| C22 | C24 | H8 | 119.6° | 120.1° |
| H2 | C17 | H3 | 109.4° | 110.8° |
| H5 | C21 | H6 | 109.4° | 109.5° |
| H5 | C21 | H7 | 109.5° | 109.5° |
| H6 | C21 | H7 | 109.5° | 109.5° |
| H9 | C28 | H10 | 109.5° | 109.5° |
| H9 | C28 | H11 | 109.4° | 109.5° |
| H10 | C28 | H11 | 109.5° | 109.4° |
| H12 | C01 | H13 | 109.4° | 109.4° |
| H12 | C01 | H14 | 109.4° | 109.5° |
| H13 | C01 | H14 | 109.5° | 109.5° |
| H19 | C16 | H20 | 109.5° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C28 | O27 | C26 | C25 | 19.0° | 0.0° |
| C28 | O27 | C26 | C03 | 160.8° | 179.7° |
| O27 | C28 | H9 | H10 | 120.0° | 120.0° |
| O27 | C28 | H9 | H11 | 120.0° | 120.0° |
| O27 | C28 | H10 | H11 | 120.0° | 120.0° |
| O27 | C26 | C25 | C03 | 179.9° | 179.7° |
| O27 | C26 | C25 | C06 | 179.7° | 179.7° |
| O27 | C26 | C03 | O02 | 0.9° | 0.3° |
| O27 | C26 | C03 | C04 | 179.5° | 179.7° |
| C26 | O27 | C28 | H9 | 180.0° | 180.0° |
| C26 | O27 | C28 | H10 | 60.0° | 60.0° |
| C26 | O27 | C28 | H11 | 60.0° | 60.0° |
| O27 | C26 | C25 | H21 | 0.4° | 0.3° |
| C18 | C17 | C16 | H2 | 119.4° | 118.4° |
| C18 | C17 | C16 | H3 | 119.4° | 118.3° |
| C17 | C18 | O19 | C20 | 177.9° | 180.0° |
| C18 | C17 | C16 | C15 | 16.2° | 37.8° |
| C17 | C18 | C20 | C15 | 24.2° | 24.2° |
| C17 | C18 | C20 | C21 | 148.0° | 95.1° |
| C18 | C17 | H2 | H3 | 121.9° | 123.2° |
| C17 | C18 | C20 | H4 | 92.7° | 143.6° |
| C18 | C17 | C16 | H19 | 135.8° | 80.8° |
| C18 | C17 | C16 | H20 | 103.4° | 156.3° |
| C16 | C17 | C18 | O19 | 177.0° | 141.6° |
| C16 | C17 | C18 | C20 | 4.8° | 38.4° |
| C17 | C16 | C15 | H19 | 119.6° | 118.6° |
| C17 | C16 | C15 | H20 | 119.5° | 118.6° |
| C17 | C16 | C15 | C20 | 30.6° | 23.0° |
| C17 | C16 | C15 | N14 | 149.3° | 142.1° |
| C17 | C16 | C15 | H1 | 85.8° | 96.2° |
| C16 | C17 | H2 | H3 | 121.8° | 123.2° |
| C17 | C16 | H19 | H20 | 121.3° | 122.8° |
| O19 | C18 | C20 | C15 | 157.6° | 155.8° |
| O19 | C18 | C20 | C21 | 33.8° | 85.0° |
| O19 | C18 | C17 | H2 | 57.6° | 23.2° |
| O19 | C18 | C17 | H3 | 63.6° | 100.1° |
| O19 | C18 | C20 | H4 | 85.5° | 36.3° |
| C26 | C25 | C06 | H21 | 180.0° | 180.0° |
| C25 | C26 | C03 | O02 | 179.0° | 180.0° |
| C25 | C26 | C03 | C04 | 0.4° | 0.0° |
| C26 | C25 | C06 | N07 | 178.7° | 180.0° |
| C26 | C25 | C06 | C05 | 1.3° | 0.0° |
| C03 | C26 | C25 | C06 | 0.5° | 0.0° |
| C26 | C03 | O02 | C04 | 178.5° | 180.0° |
| C26 | C03 | O02 | C01 | 168.4° | 180.0° |
| C26 | C03 | C04 | C05 | 0.3° | 0.0° |
| C26 | C03 | C04 | H15 | 179.7° | 180.0° |
| C03 | C26 | C25 | H21 | 179.5° | 180.0° |
| C18 | C20 | C15 | C16 | 33.0° | 0.4° |
| C18 | C20 | C15 | C21 | 119.4° | 119.3° |
| C18 | C20 | C15 | H4 | 117.0° | 119.4° |
| C18 | C20 | C15 | N14 | 154.8° | 118.7° |
| C18 | C20 | C21 | H4 | 119.2° | 121.4° |
| C18 | C20 | C15 | H1 | 83.1° | 119.7° |
| C20 | C18 | C17 | H2 | 124.2° | 156.8° |
| C20 | C18 | C17 | H3 | 114.6° | 80.0° |
| C18 | C20 | C21 | H5 | 180.0° | 177.3° |
| C18 | C20 | C21 | H6 | 60.0° | 62.6° |
| C18 | C20 | C21 | H7 | 60.0° | 57.3° |
| C16 | C15 | C20 | N14 | 121.8° | 119.1° |
| C16 | C15 | C20 | H1 | 116.1° | 119.3° |
| C16 | C15 | N14 | H1 | 124.1° | 121.8° |
| C16 | C15 | C20 | C21 | 152.4° | 118.9° |
| C16 | C15 | N14 | C13 | 66.7° | 88.4° |
| C15 | C16 | C17 | H2 | 103.2° | 156.1° |
| C15 | C16 | C17 | H3 | 135.6° | 80.6° |
| C16 | C15 | C20 | H4 | 84.0° | 119.8° |
| C15 | C16 | H19 | H20 | 121.4° | 122.8° |
| C16 | C15 | N14 | H23 | 55.3° | 91.6° |
| C25 | C06 | N07 | C05 | 177.2° | 179.9° |
| C25 | C06 | N07 | C08 | 179.5° | 146.7° |
| C25 | C06 | C05 | C04 | 1.4° | 0.1° |
| C25 | C06 | C05 | H16 | 178.5° | 180.0° |
| C25 | C06 | N07 | H22 | 0.5° | 33.3° |
| O02 | C03 | C04 | C05 | 178.8° | 180.0° |
| C03 | O02 | C01 | H12 | 180.0° | 180.0° |
| C03 | O02 | C01 | H13 | 60.0° | 60.1° |
| C03 | O02 | C01 | H14 | 60.0° | 60.0° |
| O02 | C03 | C04 | H15 | 1.2° | 0.0° |
| C01 | O02 | C03 | C04 | 10.1° | 0.0° |
| O02 | C01 | H12 | H13 | 120.0° | 120.0° |
| O02 | C01 | H12 | H14 | 120.0° | 120.0° |
| O02 | C01 | H13 | H14 | 120.0° | 120.0° |
| C03 | C04 | C05 | C06 | 0.6° | 0.1° |
| C03 | C04 | C05 | H15 | 180.0° | 180.0° |
| C03 | C04 | C05 | H16 | 179.4° | 180.0° |
| C20 | C15 | N14 | H1 | 121.2° | 121.6° |
| C15 | C20 | C21 | H4 | 123.5° | 121.3° |
| C20 | C15 | N14 | C13 | 178.6° | 155.0° |
| C15 | C20 | C21 | H5 | 62.7° | 60.0° |
| C15 | C20 | C21 | H6 | 177.3° | 180.0° |
| C15 | C20 | C21 | H7 | 57.3° | 60.0° |
| C20 | C15 | C16 | H19 | 150.2° | 95.5° |
| C20 | C15 | C16 | H20 | 88.9° | 141.6° |
| C20 | C15 | N14 | H23 | 59.5° | 25.0° |
| C15 | N14 | C13 | C12 | 11.5° | 0.2° |
| N14 | C15 | C20 | C21 | 85.7° | 122.0° |
| C15 | N14 | C13 | H23 | 121.9° | 180.0° |
| C15 | N14 | C13 | C22 | 168.2° | 180.0° |
| N14 | C15 | C20 | H4 | 37.8° | 0.7° |
| N14 | C15 | C16 | H19 | 91.2° | 23.5° |
| N14 | C15 | C16 | H20 | 29.7° | 99.3° |
| C11 | C12 | C13 | H18 | 180.0° | 179.9° |
| C12 | C11 | C10 | H17 | 180.0° | 179.9° |
| C11 | C12 | C13 | N14 | 179.8° | 180.0° |
| C11 | C12 | C13 | C22 | 0.2° | 0.2° |
| C12 | C11 | C10 | C08 | 179.2° | 180.0° |
| C12 | C11 | C10 | C24 | 0.2° | 0.3° |
| C13 | C12 | C11 | C10 | 0.1° | 0.1° |
| C12 | C13 | N14 | C22 | 179.6° | 179.7° |
| C12 | C13 | C22 | C24 | 0.4° | 0.3° |
| C12 | C13 | C22 | CL23 | 179.8° | 180.0° |
| C13 | C12 | C11 | H17 | 179.9° | 180.0° |
| C12 | C13 | N14 | H23 | 133.4° | 179.7° |
| C11 | C10 | C08 | N07 | 32.6° | 0.3° |
| C11 | C10 | C08 | C24 | 178.9° | 179.7° |
| C11 | C10 | C08 | O09 | 149.4° | 179.7° |
| C11 | C10 | C24 | C22 | 0.4° | 0.3° |
| C11 | C10 | C24 | H8 | 179.6° | 179.6° |
| C10 | C11 | C12 | H18 | 180.0° | 180.0° |
| C21 | C20 | C15 | H1 | 36.3° | 0.4° |
| C20 | C21 | H5 | H6 | 120.0° | 120.0° |
| C20 | C21 | H5 | H7 | 120.0° | 120.0° |
| C20 | C21 | H6 | H7 | 120.0° | 119.9° |
| C06 | N07 | C08 | H22 | 180.0° | 179.9° |
| N07 | C06 | C05 | C04 | 178.7° | 180.0° |
| C06 | N07 | C08 | C10 | 177.8° | 174.8° |
| C06 | N07 | C08 | O09 | 4.2° | 5.3° |
| N07 | C06 | C05 | H16 | 1.2° | 0.0° |
| N07 | C06 | C25 | H21 | 1.3° | 0.0° |
| C05 | C06 | N07 | C08 | 2.3° | 33.4° |
| C06 | C05 | C04 | H16 | 180.0° | 180.0° |
| C06 | C05 | C04 | H15 | 179.4° | 180.0° |
| C05 | C06 | C25 | H21 | 178.6° | 180.0° |
| C05 | C06 | N07 | H22 | 177.7° | 146.7° |
| N07 | C08 | C10 | O09 | 178.0° | 180.0° |
| N07 | C08 | C10 | C24 | 146.4° | 180.0° |
| N14 | C13 | C22 | C24 | 179.9° | 180.0° |
| N14 | C13 | C22 | CL23 | 0.6° | 0.3° |
| C13 | N14 | C15 | H1 | 57.4° | 33.4° |
| N14 | C13 | C12 | H18 | 0.2° | 0.0° |
| C13 | C22 | C24 | C10 | 0.6° | 0.0° |
| C13 | C22 | C24 | CL23 | 179.3° | 179.7° |
| C13 | C22 | C24 | H8 | 179.4° | 179.9° |
| C22 | C13 | C12 | H18 | 179.9° | 179.7° |
| C22 | C13 | N14 | H23 | 46.3° | 0.0° |
| C08 | C10 | C24 | C22 | 179.4° | 179.9° |
| C08 | C10 | C24 | H8 | 0.6° | 0.0° |
| C08 | C10 | C11 | H17 | 0.8° | 0.1° |
| C10 | C08 | N07 | H22 | 2.2° | 5.3° |
| C24 | C10 | C08 | O09 | 31.7° | 0.0° |
| C10 | C24 | C22 | H8 | 180.0° | 179.9° |
| C10 | C24 | C22 | CL23 | 179.9° | 179.7° |
| C24 | C10 | C11 | H17 | 179.8° | 179.8° |
| O09 | C08 | N07 | H22 | 175.8° | 174.7° |
| CL23 | C22 | C24 | H8 | 0.1° | 0.4° |
| H1 | C15 | C20 | H4 | 159.9° | 120.9° |
| H1 | C15 | C16 | H19 | 33.8° | 145.2° |
| H1 | C15 | C16 | H20 | 154.7° | 22.3° |
| H1 | C15 | N14 | H23 | 179.3° | 146.6° |
| H2 | C17 | C16 | H19 | 16.4° | 37.5° |
| H2 | C17 | C16 | H20 | 137.2° | 85.3° |
| H3 | C17 | C16 | H19 | 104.8° | 160.8° |
| H3 | C17 | C16 | H20 | 16.0° | 38.0° |
| H4 | C20 | C21 | H5 | 60.8° | 61.3° |
| H4 | C20 | C21 | H6 | 59.2° | 58.7° |
| H4 | C20 | C21 | H7 | 179.2° | 178.7° |
| H5 | C21 | H6 | H7 | 120.0° | 120.1° |
| H9 | C28 | H10 | H11 | 120.0° | 120.0° |
| H12 | C01 | H13 | H14 | 120.0° | 120.0° |
| H15 | C04 | C05 | H16 | 0.6° | 0.0° |
| H17 | C11 | C12 | H18 | 0.0° | 0.1° |






