A1EWI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O23 | C17 | sing | 1.34Å | 1.39Å | |
| O15 | C13 | doub | 1.22Å | 1.20Å | |
| C17 | C18 | sing | 1.50Å | 1.52Å | |
| C17 | C14 | doub | 1.37Å | 1.33Å | |
| C22 | C06 | sing | 1.51Å | 1.54Å | |
| C27 | C26 | sing | 1.53Å | 1.59Å | |
| C13 | C14 | sing | 1.47Å | 1.53Å | |
| C13 | C01 | sing | 1.48Å | 1.54Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C14 | C21 | sing | 1.47Å | 1.53Å | |
| O12 | C10 | doub | 1.22Å | 1.21Å | |
| C06 | C01 | doub | 1.39Å | 1.42Å | Aromatic |
| C06 | C05 | sing | 1.39Å | 1.42Å | Aromatic |
| C26 | O25 | sing | 1.43Å | 1.47Å | |
| C01 | C02 | sing | 1.40Å | 1.38Å | Aromatic |
| O25 | C16 | sing | 1.43Å | 1.48Å | |
| C16 | C11 | sing | 1.53Å | 1.60Å | |
| C21 | C20 | sing | 1.51Å | 1.52Å | |
| C21 | O24 | doub | 1.21Å | 1.19Å | |
| C10 | C05 | sing | 1.47Å | 1.41Å | |
| C10 | N09 | sing | 1.35Å | 1.34Å | |
| C19 | C20 | sing | 1.53Å | 1.53Å | |
| C05 | C04 | doub | 1.41Å | 1.39Å | Aromatic |
| C02 | C03 | doub | 1.36Å | 1.39Å | Aromatic |
| C11 | N09 | sing | 1.47Å | 1.53Å | |
| N09 | C08 | sing | 1.36Å | 1.39Å | |
| C04 | C03 | sing | 1.40Å | 1.41Å | Aromatic |
| C04 | N07 | sing | 1.35Å | 1.32Å | |
| C08 | N07 | doub | 1.30Å | 1.36Å | |
| C08 | C28 | sing | 1.51Å | 1.53Å | |
| F29 | C28 | sing | 1.40Å | 1.36Å | |
| C28 | F30 | sing | 1.40Å | 1.36Å | |
| C28 | F31 | sing | 1.40Å | 1.37Å | |
| C20 | H2 | sing | 1.09Å | 1.10Å | |
| C20 | H3 | sing | 1.09Å | 1.10Å | |
| C22 | H4 | sing | 1.09Å | 1.10Å | |
| C22 | H5 | sing | 1.09Å | 1.10Å | |
| C22 | H6 | sing | 1.09Å | 1.10Å | |
| C26 | H7 | sing | 1.09Å | 1.10Å | |
| C26 | H8 | sing | 1.09Å | 1.10Å | |
| C02 | H9 | sing | 1.08Å | 1.08Å | |
| C03 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C27 | H20 | sing | 1.09Å | 1.10Å | |
| C27 | H21 | sing | 1.09Å | 1.10Å | |
| C27 | H22 | sing | 1.09Å | 1.10Å | |
| O23 | H23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O23 | C17 | C18 | 114.6° | 118.7° |
| O23 | C17 | C14 | 124.3° | 118.8° |
| C17 | O23 | H23 | 109.5° | 117.0° |
| O15 | C13 | C14 | 121.0° | 120.0° |
| O15 | C13 | C01 | 112.2° | 120.0° |
| C18 | C17 | C14 | 120.5° | 122.5° |
| C17 | C18 | C19 | 109.9° | 111.1° |
| C17 | C18 | H16 | 109.4° | 109.1° |
| C17 | C18 | H17 | 109.4° | 109.2° |
| C17 | C14 | C13 | 122.1° | 120.0° |
| C17 | C14 | C21 | 120.5° | 120.1° |
| C22 | C06 | C01 | 116.6° | 120.4° |
| C22 | C06 | C05 | 124.1° | 120.4° |
| C06 | C22 | H4 | 109.5° | 109.5° |
| C06 | C22 | H5 | 109.5° | 109.5° |
| C06 | C22 | H6 | 109.5° | 109.5° |
| C27 | C26 | O25 | 118.1° | 109.4° |
| C27 | C26 | H7 | 107.3° | 109.5° |
| C27 | C26 | H8 | 107.3° | 109.5° |
| C26 | C27 | H20 | 109.5° | 109.5° |
| C26 | C27 | H21 | 109.4° | 109.5° |
| C26 | C27 | H22 | 109.5° | 109.4° |
| C14 | C13 | C01 | 126.6° | 120.0° |
| C13 | C14 | C21 | 117.3° | 120.0° |
| C13 | C01 | C06 | 120.2° | 119.9° |
| C13 | C01 | C02 | 117.6° | 119.9° |
| C18 | C19 | C20 | 109.7° | 109.2° |
| C19 | C18 | H16 | 109.4° | 109.1° |
| C19 | C18 | H17 | 109.4° | 109.2° |
| C18 | C19 | H18 | 109.4° | 109.5° |
| C18 | C19 | H19 | 109.4° | 109.5° |
| C14 | C21 | C20 | 117.4° | 117.6° |
| C14 | C21 | O24 | 120.9° | 121.2° |
| O12 | C10 | C05 | 124.4° | 121.4° |
| O12 | C10 | N09 | 115.4° | 121.3° |
| C01 | C06 | C05 | 119.3° | 119.3° |
| C06 | C01 | C02 | 122.0° | 120.2° |
| C06 | C05 | C10 | 124.3° | 121.9° |
| C06 | C05 | C04 | 117.5° | 120.1° |
| C26 | O25 | C16 | 122.0° | 113.9° |
| O25 | C26 | H7 | 107.2° | 109.5° |
| O25 | C26 | H8 | 107.3° | 109.5° |
| C01 | C02 | C03 | 119.3° | 120.8° |
| C01 | C02 | H9 | 120.4° | 119.6° |
| O25 | C16 | C11 | 122.0° | 109.5° |
| O25 | C16 | H14 | 106.3° | 109.5° |
| O25 | C16 | H15 | 106.3° | 109.5° |
| C16 | C11 | N09 | 113.4° | 109.5° |
| C16 | C11 | H11 | 108.5° | 109.5° |
| C16 | C11 | H12 | 108.5° | 109.5° |
| C11 | C16 | H14 | 106.2° | 109.5° |
| C11 | C16 | H15 | 106.3° | 109.4° |
| C20 | C21 | O24 | 121.7° | 121.2° |
| C21 | C20 | C19 | 106.6° | 107.5° |
| C21 | C20 | H2 | 110.2° | 109.8° |
| C21 | C20 | H3 | 110.2° | 109.8° |
| C05 | C10 | N09 | 120.2° | 117.4° |
| C10 | C05 | C04 | 118.2° | 118.0° |
| C10 | N09 | C11 | 118.7° | 119.7° |
| C10 | N09 | C08 | 119.2° | 120.6° |
| C19 | C20 | H2 | 110.2° | 109.8° |
| C19 | C20 | H3 | 110.2° | 109.9° |
| C20 | C19 | H18 | 109.4° | 109.5° |
| C20 | C19 | H19 | 109.4° | 109.5° |
| C05 | C04 | C03 | 122.8° | 119.6° |
| C05 | C04 | N07 | 120.9° | 118.9° |
| C02 | C03 | C04 | 119.1° | 120.0° |
| C03 | C02 | H9 | 120.3° | 119.6° |
| C02 | C03 | H10 | 120.5° | 120.0° |
| C11 | N09 | C08 | 122.1° | 119.7° |
| N09 | C11 | H11 | 108.5° | 109.5° |
| N09 | C11 | H12 | 108.5° | 109.5° |
| N09 | C08 | N07 | 120.9° | 123.4° |
| N09 | C08 | C28 | 122.9° | 118.3° |
| C03 | C04 | N07 | 116.3° | 121.5° |
| C04 | C03 | H10 | 120.4° | 120.0° |
| C04 | N07 | C08 | 120.5° | 121.7° |
| N07 | C08 | C28 | 116.1° | 118.3° |
| C08 | C28 | F29 | 104.6° | 109.5° |
| C08 | C28 | F30 | 114.0° | 109.4° |
| C08 | C28 | F31 | 110.9° | 109.4° |
| F29 | C28 | F30 | 110.1° | 109.5° |
| F29 | C28 | F31 | 107.4° | 109.5° |
| F30 | C28 | F31 | 109.5° | 109.5° |
| H2 | C20 | H3 | 109.5° | 109.9° |
| H4 | C22 | H5 | 109.4° | 109.5° |
| H4 | C22 | H6 | 109.5° | 109.5° |
| H5 | C22 | H6 | 109.5° | 109.5° |
| H7 | C26 | H8 | 109.5° | 109.5° |
| H11 | C11 | H12 | 109.4° | 109.5° |
| H14 | C16 | H15 | 109.5° | 109.5° |
| H16 | C18 | H17 | 109.4° | 109.1° |
| H18 | C19 | H19 | 109.5° | 109.6° |
| H20 | C27 | H21 | 109.5° | 109.5° |
| H20 | C27 | H22 | 109.4° | 109.5° |
| H21 | C27 | H22 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O23 | C17 | C18 | C14 | 171.1° | 179.8° |
| O23 | C17 | C14 | C13 | 6.5° | 0.3° |
| O23 | C17 | C18 | C19 | 154.7° | 158.2° |
| O23 | C17 | C14 | C21 | 170.6° | 179.7° |
| O23 | C17 | C18 | H16 | 85.2° | 81.4° |
| O23 | C17 | C18 | H17 | 34.6° | 37.7° |
| O15 | C13 | C14 | C17 | 11.6° | 69.9° |
| O15 | C13 | C14 | C01 | 175.1° | 180.0° |
| O15 | C13 | C14 | C21 | 165.6° | 110.1° |
| O15 | C13 | C01 | C06 | 78.1° | 5.9° |
| O15 | C13 | C01 | C02 | 96.4° | 174.2° |
| C18 | C17 | C14 | C13 | 163.7° | 179.5° |
| C17 | C18 | C19 | H16 | 120.1° | 120.3° |
| C17 | C18 | C19 | H17 | 120.1° | 120.5° |
| C18 | C17 | C14 | C21 | 19.2° | 0.5° |
| C17 | C18 | C19 | C20 | 59.2° | 53.4° |
| C17 | C18 | H16 | H17 | 119.8° | 119.2° |
| C17 | C18 | C19 | H18 | 179.2° | 66.5° |
| C17 | C18 | C19 | H19 | 60.8° | 173.3° |
| C18 | C17 | O23 | H23 | 169.4° | 175.0° |
| C17 | C14 | C13 | C21 | 177.2° | 179.9° |
| C17 | C14 | C13 | C01 | 163.5° | 110.1° |
| C14 | C17 | C18 | C19 | 16.4° | 22.0° |
| C17 | C14 | C21 | C20 | 12.7° | 11.8° |
| C17 | C14 | C21 | O24 | 167.4° | 168.2° |
| C14 | C17 | C18 | H16 | 103.7° | 98.4° |
| C14 | C17 | C18 | H17 | 136.5° | 142.5° |
| C14 | C17 | O23 | H23 | 1.3° | 5.2° |
| C22 | C06 | C01 | C13 | 5.3° | 0.1° |
| C22 | C06 | C01 | C05 | 179.0° | 179.9° |
| C22 | C06 | C01 | C02 | 179.5° | 180.0° |
| C22 | C06 | C05 | C10 | 0.3° | 0.0° |
| C22 | C06 | C05 | C04 | 180.0° | 180.0° |
| C06 | C22 | H4 | H5 | 120.0° | 120.0° |
| C06 | C22 | H4 | H6 | 120.0° | 120.0° |
| C06 | C22 | H5 | H6 | 120.0° | 120.0° |
| C27 | C26 | O25 | H7 | 121.2° | 120.0° |
| C27 | C26 | O25 | H8 | 121.3° | 120.0° |
| C27 | C26 | O25 | C16 | 128.7° | 180.0° |
| C27 | C26 | H7 | H8 | 116.1° | 120.0° |
| C26 | C27 | H20 | H21 | 120.0° | 120.0° |
| C26 | C27 | H20 | H22 | 120.0° | 120.0° |
| C26 | C27 | H21 | H22 | 120.0° | 119.9° |
| C14 | C13 | C01 | C06 | 106.4° | 174.1° |
| C14 | C13 | C01 | C02 | 79.1° | 5.9° |
| C13 | C14 | C21 | C20 | 170.1° | 168.2° |
| C13 | C14 | C21 | O24 | 9.9° | 11.7° |
| C01 | C13 | C14 | C21 | 19.3° | 69.9° |
| C13 | C01 | C06 | C02 | 174.2° | 179.9° |
| C13 | C01 | C06 | C05 | 175.6° | 180.0° |
| C13 | C01 | C02 | C03 | 175.3° | 180.0° |
| C13 | C01 | C02 | H9 | 4.7° | 0.0° |
| C18 | C19 | C20 | C21 | 63.5° | 63.2° |
| C18 | C19 | C20 | H18 | 120.0° | 119.9° |
| C18 | C19 | C20 | H19 | 120.0° | 119.9° |
| C18 | C19 | C20 | H2 | 176.9° | 177.3° |
| C18 | C19 | C20 | H3 | 56.0° | 56.3° |
| C19 | C18 | H16 | H17 | 119.8° | 119.2° |
| C18 | C19 | H18 | H19 | 119.9° | 120.1° |
| C14 | C21 | C20 | O24 | 180.0° | 180.0° |
| C14 | C21 | C20 | C19 | 28.4° | 42.7° |
| C14 | C21 | C20 | H2 | 148.0° | 162.2° |
| C14 | C21 | C20 | H3 | 91.1° | 76.9° |
| O12 | C10 | C05 | C06 | 0.5° | 0.3° |
| O12 | C10 | C05 | N09 | 179.7° | 179.7° |
| O12 | C10 | C05 | C04 | 179.8° | 179.7° |
| O12 | C10 | N09 | C11 | 0.7° | 0.3° |
| O12 | C10 | N09 | C08 | 179.2° | 179.7° |
| C01 | C06 | C05 | C10 | 179.3° | 179.9° |
| C01 | C06 | C05 | C04 | 1.0° | 0.0° |
| C06 | C01 | C02 | C03 | 1.0° | 0.0° |
| C01 | C06 | C22 | H4 | 89.6° | 84.3° |
| C01 | C06 | C22 | H5 | 150.5° | 155.7° |
| C01 | C06 | C22 | H6 | 30.4° | 35.7° |
| C06 | C01 | C02 | H9 | 179.1° | 180.0° |
| C05 | C06 | C01 | C02 | 1.4° | 0.1° |
| C06 | C05 | C10 | C04 | 179.7° | 180.0° |
| C06 | C05 | C10 | N09 | 179.8° | 180.0° |
| C06 | C05 | C04 | C03 | 0.1° | 0.0° |
| C06 | C05 | C04 | N07 | 179.8° | 180.0° |
| C05 | C06 | C22 | H4 | 89.4° | 95.7° |
| C05 | C06 | C22 | H5 | 30.6° | 24.4° |
| C05 | C06 | C22 | H6 | 150.6° | 144.3° |
| C26 | O25 | C16 | C11 | 154.3° | 180.0° |
| O25 | C26 | H7 | H8 | 116.1° | 120.0° |
| C26 | O25 | C16 | H14 | 32.6° | 60.0° |
| C26 | O25 | C16 | H15 | 83.9° | 60.1° |
| O25 | C26 | C27 | H20 | 180.0° | 60.0° |
| O25 | C26 | C27 | H21 | 60.0° | 60.0° |
| O25 | C26 | C27 | H22 | 60.0° | 179.9° |
| C01 | C02 | C03 | H9 | 180.0° | 180.0° |
| C01 | C02 | C03 | C04 | 0.1° | 0.0° |
| C01 | C02 | C03 | H10 | 179.9° | 180.0° |
| O25 | C16 | C11 | H14 | 121.7° | 120.0° |
| O25 | C16 | C11 | H15 | 121.7° | 120.0° |
| O25 | C16 | C11 | N09 | 35.9° | 65.6° |
| C16 | O25 | C26 | H7 | 110.0° | 60.0° |
| C16 | O25 | C26 | H8 | 7.5° | 60.0° |
| O25 | C16 | C11 | H11 | 84.6° | 174.4° |
| O25 | C16 | C11 | H12 | 156.5° | 54.4° |
| O25 | C16 | H14 | H15 | 114.4° | 120.0° |
| C16 | C11 | N09 | C10 | 90.9° | 83.8° |
| C16 | C11 | N09 | H11 | 120.6° | 120.0° |
| C16 | C11 | N09 | H12 | 120.6° | 120.0° |
| C16 | C11 | N09 | C08 | 89.2° | 96.2° |
| C16 | C11 | H11 | H12 | 118.2° | 120.0° |
| C11 | C16 | H14 | H15 | 114.4° | 120.0° |
| C21 | C20 | C19 | H2 | 119.5° | 119.5° |
| C21 | C20 | C19 | H3 | 119.6° | 119.5° |
| C21 | C20 | H2 | H3 | 121.3° | 120.9° |
| C21 | C20 | C19 | H18 | 176.5° | 56.7° |
| C21 | C20 | C19 | H19 | 56.5° | 176.8° |
| O24 | C21 | C20 | C19 | 151.5° | 137.3° |
| O24 | C21 | C20 | H2 | 32.0° | 17.8° |
| O24 | C21 | C20 | H3 | 88.9° | 103.1° |
| C05 | C10 | N09 | C11 | 179.5° | 180.0° |
| C05 | C10 | N09 | C08 | 0.6° | 0.0° |
| C10 | C05 | C04 | C03 | 179.8° | 179.9° |
| C10 | C05 | C04 | N07 | 0.1° | 0.0° |
| N09 | C10 | C05 | C04 | 0.1° | 0.0° |
| C10 | N09 | C11 | C08 | 179.9° | 180.0° |
| C10 | N09 | C08 | N07 | 1.2° | 0.0° |
| C10 | N09 | C08 | C28 | 178.7° | 179.9° |
| C10 | N09 | C11 | H11 | 148.5° | 156.2° |
| C10 | N09 | C11 | H12 | 29.7° | 36.2° |
| C19 | C20 | H2 | H3 | 121.4° | 121.0° |
| C20 | C19 | C18 | H16 | 60.9° | 67.0° |
| C20 | C19 | C18 | H17 | 179.3° | 173.9° |
| C20 | C19 | H18 | H19 | 119.9° | 120.1° |
| C05 | C04 | C03 | C02 | 0.3° | 0.0° |
| C05 | C04 | C03 | N07 | 179.9° | 180.0° |
| C05 | C04 | N07 | C08 | 0.6° | 0.0° |
| C05 | C04 | C03 | H10 | 179.7° | 180.0° |
| C02 | C03 | C04 | H10 | 180.0° | 180.0° |
| C02 | C03 | C04 | N07 | 179.7° | 180.0° |
| C11 | N09 | C08 | N07 | 178.8° | 180.0° |
| C11 | N09 | C08 | C28 | 1.4° | 0.1° |
| N09 | C11 | H11 | H12 | 118.2° | 120.0° |
| N09 | C11 | C16 | H14 | 157.7° | 174.4° |
| N09 | C11 | C16 | H15 | 85.8° | 54.4° |
| N09 | C08 | N07 | C04 | 1.2° | 0.0° |
| N09 | C08 | N07 | C28 | 177.6° | 179.9° |
| N09 | C08 | C28 | F29 | 70.5° | 64.7° |
| N09 | C08 | C28 | F30 | 49.8° | 175.3° |
| N09 | C08 | C28 | F31 | 174.0° | 55.3° |
| C08 | N09 | C11 | H11 | 31.4° | 23.8° |
| C08 | N09 | C11 | H12 | 150.2° | 143.8° |
| C03 | C04 | N07 | C08 | 179.5° | 180.0° |
| C04 | C03 | C02 | H9 | 180.0° | 180.0° |
| C04 | N07 | C08 | C28 | 178.9° | 179.9° |
| N07 | C04 | C03 | H10 | 0.2° | 0.0° |
| N07 | C08 | C28 | F29 | 107.1° | 115.2° |
| N07 | C08 | C28 | F30 | 132.6° | 4.8° |
| N07 | C08 | C28 | F31 | 8.4° | 124.8° |
| C08 | C28 | F29 | F30 | 122.9° | 120.0° |
| C08 | C28 | F29 | F31 | 117.9° | 120.0° |
| C08 | C28 | F30 | F31 | 125.0° | 119.9° |
| F29 | C28 | F30 | F31 | 117.8° | 120.1° |
| H2 | C20 | C19 | H18 | 56.9° | 62.8° |
| H2 | C20 | C19 | H19 | 63.0° | 57.4° |
| H3 | C20 | C19 | H18 | 64.0° | 176.2° |
| H3 | C20 | C19 | H19 | 176.1° | 63.6° |
| H4 | C22 | H5 | H6 | 120.0° | 120.0° |
| H7 | C26 | C27 | H20 | 58.8° | 60.0° |
| H7 | C26 | C27 | H21 | 61.2° | 180.0° |
| H7 | C26 | C27 | H22 | 178.8° | 60.1° |
| H8 | C26 | C27 | H20 | 58.7° | 180.0° |
| H8 | C26 | C27 | H21 | 178.7° | 60.0° |
| H8 | C26 | C27 | H22 | 61.3° | 59.9° |
| H9 | C02 | C03 | H10 | 0.1° | 0.0° |
| H11 | C11 | C16 | H14 | 37.1° | 54.4° |
| H11 | C11 | C16 | H15 | 153.6° | 65.6° |
| H12 | C11 | C16 | H14 | 81.7° | 65.6° |
| H12 | C11 | C16 | H15 | 34.8° | 174.4° |
| H16 | C18 | C19 | H18 | 59.2° | 173.1° |
| H16 | C18 | C19 | H19 | 179.1° | 52.9° |
| H17 | C18 | C19 | H18 | 60.7° | 53.9° |
| H17 | C18 | C19 | H19 | 59.2° | 66.2° |
| H20 | C27 | H21 | H22 | 120.0° | 120.1° |
