PRD_900099
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O26 | C26 | sing | 1.43Å | 1.44Å | |
| C26 | C25 | sing | 1.53Å | 1.57Å | |
| C27 | O21 | sing | 1.43Å | 1.44Å | |
| O13 | C13 | sing | 1.43Å | 1.44Å | |
| O25 | C25 | sing | 1.43Å | 1.47Å | |
| O25 | C21 | sing | 1.43Å | 1.46Å | |
| C25 | C24 | sing | 1.53Å | 1.55Å | |
| O21 | C21 | sing | 1.43Å | 1.44Å | |
| C21 | C22 | sing | 1.53Å | 1.57Å | |
| C24 | O24 | sing | 1.43Å | 1.44Å | |
| C24 | C23 | sing | 1.53Å | 1.55Å | |
| C13 | C14 | sing | 1.53Å | 1.56Å | |
| C13 | C12 | sing | 1.53Å | 1.57Å | |
| O14 | C14 | sing | 1.43Å | 1.49Å | |
| C14 | C15 | sing | 1.53Å | 1.56Å | |
| C12 | O12 | sing | 1.43Å | 1.48Å | |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| C22 | C23 | sing | 1.53Å | 1.55Å | |
| C22 | S22 | sing | 1.81Å | 1.79Å | |
| C23 | O23 | sing | 1.43Å | 1.45Å | |
| C15 | O15 | sing | 1.43Å | 1.44Å | |
| C15 | C16 | sing | 1.53Å | 1.51Å | |
| O15 | C11 | sing | 1.43Å | 1.44Å | |
| C11 | S22 | sing | 1.82Å | 1.82Å | |
| C16 | O16 | sing | 1.43Å | 1.48Å | |
| O12 | H1 | sing | 0.97Å | 0.95Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| O13 | H4 | sing | 0.97Å | 0.95Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| O14 | H6 | sing | 0.97Å | 0.95Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| O16 | H10 | sing | 0.97Å | 0.95Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C22 | H12 | sing | 1.09Å | 1.10Å | |
| C21 | H13 | sing | 1.09Å | 1.10Å | |
| C27 | H14 | sing | 1.09Å | 1.10Å | |
| C27 | H15 | sing | 1.09Å | 1.10Å | |
| C27 | H16 | sing | 1.09Å | 1.10Å | |
| C23 | H17 | sing | 1.09Å | 1.10Å | |
| O23 | H18 | sing | 0.97Å | 0.95Å | |
| C24 | H19 | sing | 1.09Å | 1.10Å | |
| O24 | H20 | sing | 0.97Å | 0.95Å | |
| C25 | H21 | sing | 1.09Å | 1.10Å | |
| C26 | H22 | sing | 1.09Å | 1.10Å | |
| C26 | H23 | sing | 1.09Å | 1.10Å | |
| O26 | H24 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O26 | C26 | C25 | 111.8° | 109.5° |
| O26 | C26 | H22 | 108.9° | 109.5° |
| O26 | C26 | H23 | 108.9° | 109.4° |
| C26 | O26 | H24 | 109.5° | 114.0° |
| C26 | C25 | O25 | 115.1° | 109.5° |
| C26 | C25 | C24 | 112.3° | 109.5° |
| C26 | C25 | H21 | 107.0° | 109.5° |
| C25 | C26 | H22 | 108.9° | 109.5° |
| C25 | C26 | H23 | 108.9° | 109.4° |
| C27 | O21 | C21 | 116.7° | 114.0° |
| O21 | C27 | H14 | 109.5° | 109.5° |
| O21 | C27 | H15 | 109.5° | 109.4° |
| O21 | C27 | H16 | 109.5° | 109.5° |
| O13 | C13 | C14 | 112.0° | 109.5° |
| O13 | C13 | C12 | 103.3° | 109.5° |
| O13 | C13 | H3 | 109.6° | 109.6° |
| C13 | O13 | H4 | 109.5° | 114.0° |
| C25 | O25 | C21 | 118.0° | 114.1° |
| O25 | C25 | C24 | 106.6° | 109.4° |
| O25 | C25 | H21 | 108.3° | 109.4° |
| O25 | C21 | O21 | 110.1° | 109.5° |
| O25 | C21 | C22 | 110.7° | 109.4° |
| O25 | C21 | H13 | 106.7° | 109.4° |
| C25 | C24 | O24 | 112.6° | 109.5° |
| C25 | C24 | C23 | 109.7° | 109.1° |
| C25 | C24 | H19 | 107.2° | 109.6° |
| C24 | C25 | H21 | 107.3° | 109.5° |
| O21 | C21 | C22 | 116.2° | 109.5° |
| O21 | C21 | H13 | 106.9° | 109.5° |
| C21 | C22 | C23 | 107.5° | 109.1° |
| C21 | C22 | S22 | 114.6° | 109.5° |
| C21 | C22 | H12 | 110.0° | 109.6° |
| C22 | C21 | H13 | 105.5° | 109.5° |
| O24 | C24 | C23 | 111.3° | 109.5° |
| O24 | C24 | H19 | 108.6° | 109.6° |
| C24 | O24 | H20 | 109.5° | 114.0° |
| C24 | C23 | C22 | 114.5° | 109.1° |
| C24 | C23 | O23 | 111.3° | 109.5° |
| C24 | C23 | H17 | 105.2° | 109.6° |
| C23 | C24 | H19 | 107.2° | 109.5° |
| C14 | C13 | C12 | 115.7° | 109.1° |
| C13 | C14 | O14 | 119.0° | 109.5° |
| C13 | C14 | C15 | 108.6° | 109.1° |
| C14 | C13 | H3 | 108.1° | 109.5° |
| C13 | C14 | H5 | 107.4° | 109.5° |
| C13 | C12 | O12 | 111.6° | 109.5° |
| C13 | C12 | C11 | 108.3° | 109.1° |
| C13 | C12 | H2 | 108.0° | 109.5° |
| C12 | C13 | H3 | 108.0° | 109.6° |
| O14 | C14 | C15 | 105.5° | 109.5° |
| O14 | C14 | H5 | 108.3° | 109.6° |
| C14 | O14 | H6 | 109.5° | 114.0° |
| C14 | C15 | O15 | 108.6° | 109.4° |
| C14 | C15 | C16 | 112.2° | 109.5° |
| C15 | C14 | H5 | 107.5° | 109.6° |
| C14 | C15 | H7 | 107.0° | 109.5° |
| O12 | C12 | C11 | 111.1° | 109.6° |
| C12 | O12 | H1 | 109.5° | 114.0° |
| O12 | C12 | H2 | 109.2° | 109.5° |
| C12 | C11 | O15 | 110.5° | 109.5° |
| C12 | C11 | S22 | 108.0° | 109.5° |
| C11 | C12 | H2 | 108.6° | 109.5° |
| C12 | C11 | H11 | 110.5° | 109.5° |
| C23 | C22 | S22 | 106.9° | 109.5° |
| C22 | C23 | O23 | 113.6° | 109.5° |
| C23 | C22 | H12 | 110.3° | 109.5° |
| C22 | C23 | H17 | 105.1° | 109.6° |
| C22 | S22 | C11 | 106.5° | 103.0° |
| S22 | C22 | H12 | 107.5° | 109.6° |
| O23 | C23 | H17 | 106.2° | 109.5° |
| C23 | O23 | H18 | 109.5° | 114.0° |
| O15 | C15 | C16 | 112.7° | 109.5° |
| C15 | O15 | C11 | 112.9° | 114.1° |
| O15 | C15 | H7 | 108.4° | 109.5° |
| C15 | C16 | O16 | 108.1° | 109.5° |
| C16 | C15 | H7 | 107.7° | 109.5° |
| C15 | C16 | H8 | 109.8° | 109.5° |
| C15 | C16 | H9 | 109.8° | 109.4° |
| O15 | C11 | S22 | 108.9° | 109.5° |
| O15 | C11 | H11 | 111.8° | 109.5° |
| S22 | C11 | H11 | 107.0° | 109.4° |
| O16 | C16 | H8 | 109.8° | 109.5° |
| O16 | C16 | H9 | 109.8° | 109.5° |
| C16 | O16 | H10 | 109.5° | 114.0° |
| H8 | C16 | H9 | 109.5° | 109.4° |
| H14 | C27 | H15 | 109.5° | 109.5° |
| H14 | C27 | H16 | 109.5° | 109.5° |
| H15 | C27 | H16 | 109.4° | 109.5° |
| H22 | C26 | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O26 | C26 | C25 | H22 | 120.3° | 120.0° |
| O26 | C26 | C25 | H23 | 120.4° | 119.9° |
| O26 | C26 | C25 | O25 | 31.5° | 65.0° |
| O26 | C26 | C25 | C24 | 153.6° | 175.1° |
| O26 | C26 | C25 | H21 | 88.9° | 55.1° |
| O26 | C26 | H22 | H23 | 118.9° | 120.0° |
| C26 | C25 | O25 | C24 | 125.2° | 120.0° |
| C26 | C25 | O25 | H21 | 119.7° | 120.1° |
| C26 | C25 | O25 | C21 | 174.1° | 178.9° |
| C26 | C25 | C24 | H21 | 117.3° | 120.0° |
| C26 | C25 | C24 | O24 | 53.3° | 62.5° |
| C26 | C25 | C24 | C23 | 177.9° | 177.6° |
| C26 | C25 | C24 | H19 | 66.0° | 57.7° |
| C25 | C26 | H22 | H23 | 118.9° | 120.0° |
| C25 | C26 | O26 | H24 | 180.0° | 180.0° |
| C27 | O21 | C21 | O25 | 57.5° | 67.3° |
| C27 | O21 | C21 | C22 | 175.5° | 172.7° |
| C27 | O21 | C21 | H13 | 58.1° | 52.7° |
| O21 | C27 | H14 | H15 | 120.0° | 120.0° |
| O21 | C27 | H14 | H16 | 120.0° | 120.1° |
| O21 | C27 | H15 | H16 | 120.0° | 120.0° |
| O13 | C13 | C14 | C12 | 118.1° | 119.9° |
| O13 | C13 | C14 | H3 | 120.8° | 120.2° |
| O13 | C13 | C12 | H3 | 116.0° | 120.3° |
| O13 | C13 | C14 | O14 | 75.0° | 63.3° |
| O13 | C13 | C14 | C15 | 164.4° | 176.9° |
| O13 | C13 | C12 | O12 | 68.7° | 63.2° |
| O13 | C13 | C12 | C11 | 168.8° | 176.8° |
| O13 | C13 | C12 | H2 | 51.3° | 56.9° |
| O13 | C13 | C14 | H5 | 48.4° | 57.0° |
| O25 | C25 | C24 | H21 | 115.9° | 119.9° |
| C25 | O25 | C21 | O21 | 170.6° | 178.8° |
| C25 | O25 | C21 | C22 | 59.4° | 61.2° |
| O25 | C25 | C24 | O24 | 179.8° | 177.5° |
| O25 | C25 | C24 | C23 | 55.3° | 57.6° |
| C25 | O25 | C21 | H13 | 54.9° | 58.8° |
| O25 | C25 | C24 | H19 | 60.9° | 62.3° |
| O25 | C25 | C26 | H22 | 88.8° | 175.0° |
| O25 | C25 | C26 | H23 | 151.9° | 55.0° |
| C21 | O25 | C25 | C24 | 60.7° | 61.1° |
| O25 | C21 | O21 | C22 | 127.0° | 119.9° |
| O25 | C21 | O21 | H13 | 115.6° | 120.0° |
| O25 | C21 | C22 | H13 | 115.1° | 120.0° |
| O25 | C21 | C22 | C23 | 49.9° | 57.6° |
| O25 | C21 | C22 | S22 | 168.4° | 177.5° |
| O25 | C21 | C22 | H12 | 70.3° | 62.3° |
| C21 | O25 | C25 | H21 | 54.4° | 58.8° |
| C25 | C24 | O24 | C23 | 123.7° | 119.6° |
| C25 | C24 | O24 | H19 | 118.6° | 120.2° |
| C25 | C24 | C23 | H19 | 116.1° | 119.9° |
| C25 | C24 | C23 | C22 | 56.5° | 57.0° |
| C25 | C24 | C23 | O23 | 173.0° | 176.9° |
| C25 | C24 | C23 | H17 | 58.4° | 62.9° |
| C25 | C24 | O24 | H20 | 180.0° | 60.4° |
| C24 | C25 | C26 | H22 | 33.3° | 55.0° |
| C24 | C25 | C26 | H23 | 86.0° | 65.0° |
| O21 | C21 | C22 | H13 | 118.3° | 120.0° |
| O21 | C21 | C22 | C23 | 176.5° | 177.6° |
| O21 | C21 | C22 | S22 | 64.9° | 62.5° |
| O21 | C21 | C22 | H12 | 56.4° | 57.7° |
| C21 | O21 | C27 | H14 | 180.0° | 56.4° |
| C21 | O21 | C27 | H15 | 60.0° | 63.6° |
| C21 | O21 | C27 | H16 | 60.0° | 176.4° |
| C21 | C22 | C23 | C24 | 51.9° | 57.0° |
| C21 | C22 | C23 | S22 | 123.5° | 119.9° |
| C21 | C22 | C23 | H12 | 120.0° | 120.0° |
| C21 | C22 | S22 | H12 | 122.7° | 120.2° |
| C21 | C22 | C23 | O23 | 178.7° | 176.9° |
| C21 | C22 | S22 | C11 | 109.3° | 74.3° |
| C21 | C22 | C23 | H17 | 63.0° | 63.0° |
| O24 | C24 | C23 | H19 | 118.6° | 120.2° |
| O24 | C24 | C23 | C22 | 178.2° | 176.9° |
| O24 | C24 | C23 | O23 | 47.7° | 63.3° |
| O24 | C24 | C23 | H17 | 66.9° | 56.9° |
| O24 | C24 | C25 | H21 | 64.0° | 57.5° |
| C24 | C23 | C22 | O23 | 129.4° | 119.8° |
| C24 | C23 | C22 | H17 | 114.9° | 120.0° |
| C24 | C23 | C22 | S22 | 175.4° | 176.9° |
| C24 | C23 | O23 | H17 | 113.9° | 120.3° |
| C24 | C23 | C22 | H12 | 68.0° | 62.9° |
| C24 | C23 | O23 | H18 | 180.0° | 60.5° |
| C23 | C24 | O24 | H20 | 56.3° | 180.0° |
| C23 | C24 | C25 | H21 | 60.6° | 62.4° |
| C14 | C13 | C12 | H3 | 121.2° | 119.9° |
| C13 | C14 | O14 | C15 | 122.2° | 119.6° |
| C13 | C14 | O14 | H5 | 123.0° | 120.2° |
| C13 | C14 | C15 | H5 | 115.9° | 119.9° |
| C14 | C13 | C12 | O12 | 168.5° | 176.9° |
| C14 | C13 | C12 | C11 | 46.0° | 57.0° |
| C13 | C14 | C15 | O15 | 53.5° | 57.6° |
| C13 | C14 | C15 | C16 | 178.7° | 177.6° |
| C14 | C13 | C12 | H2 | 71.5° | 62.9° |
| C14 | C13 | O13 | H4 | 180.0° | 180.0° |
| C13 | C14 | O14 | H6 | 180.0° | 60.1° |
| C13 | C14 | C15 | H7 | 63.4° | 62.3° |
| C12 | C13 | C14 | O14 | 167.0° | 176.9° |
| C12 | C13 | C14 | C15 | 46.3° | 57.0° |
| C13 | C12 | O12 | C11 | 120.9° | 119.7° |
| C13 | C12 | O12 | H2 | 119.3° | 120.1° |
| C13 | C12 | C11 | H2 | 117.1° | 119.9° |
| C13 | C12 | C11 | O15 | 53.6° | 57.6° |
| C13 | C12 | C11 | S22 | 172.7° | 177.6° |
| C13 | C12 | O12 | H1 | 180.0° | 179.7° |
| C12 | C13 | O13 | H4 | 54.8° | 60.4° |
| C12 | C13 | C14 | H5 | 69.6° | 62.9° |
| C13 | C12 | C11 | H11 | 70.6° | 62.4° |
| O14 | C14 | C15 | H5 | 115.4° | 120.3° |
| O14 | C14 | C15 | O15 | 177.9° | 177.5° |
| O14 | C14 | C15 | C16 | 52.6° | 62.6° |
| O14 | C14 | C13 | H3 | 45.8° | 57.0° |
| O14 | C14 | C15 | H7 | 65.3° | 57.5° |
| C14 | C15 | O15 | C16 | 124.9° | 119.9° |
| C14 | C15 | O15 | H7 | 116.0° | 120.0° |
| C14 | C15 | C16 | H7 | 117.5° | 120.0° |
| C14 | C15 | O15 | C11 | 67.3° | 61.2° |
| C14 | C15 | C16 | O16 | 174.4° | 175.6° |
| C15 | C14 | C13 | H3 | 74.9° | 62.9° |
| C15 | C14 | O14 | H6 | 57.8° | 179.7° |
| C14 | C15 | C16 | H8 | 54.6° | 55.5° |
| C14 | C15 | C16 | H9 | 65.8° | 64.4° |
| O12 | C12 | C11 | H2 | 120.1° | 120.2° |
| O12 | C12 | C11 | O15 | 176.4° | 177.5° |
| O12 | C12 | C11 | S22 | 64.5° | 62.5° |
| O12 | C12 | C13 | H3 | 47.3° | 57.0° |
| O12 | C12 | C11 | H11 | 52.2° | 57.5° |
| C12 | C11 | S22 | C22 | 46.7° | 137.2° |
| C12 | C11 | O15 | C15 | 68.3° | 61.2° |
| C12 | C11 | O15 | S22 | 118.5° | 120.0° |
| C12 | C11 | O15 | H11 | 123.5° | 120.0° |
| C12 | C11 | S22 | H11 | 119.0° | 120.0° |
| C11 | C12 | O12 | H1 | 59.1° | 60.0° |
| C11 | C12 | C13 | H3 | 75.2° | 62.9° |
| C23 | C22 | S22 | H12 | 118.4° | 120.2° |
| C22 | C23 | O23 | H17 | 115.1° | 120.2° |
| C23 | C22 | S22 | C11 | 131.7° | 166.0° |
| C23 | C22 | C21 | H13 | 65.2° | 62.3° |
| C22 | C23 | O23 | H18 | 49.0° | 180.0° |
| C22 | C23 | C24 | H19 | 59.7° | 62.9° |
| S22 | C22 | C23 | O23 | 55.2° | 63.3° |
| C22 | S22 | C11 | O15 | 73.3° | 102.8° |
| C22 | S22 | C11 | H11 | 165.6° | 17.2° |
| S22 | C22 | C21 | H13 | 53.4° | 57.5° |
| S22 | C22 | C23 | H17 | 60.5° | 56.9° |
| O23 | C23 | C22 | H12 | 61.4° | 56.9° |
| O23 | C23 | C24 | H19 | 70.9° | 56.9° |
| O15 | C15 | C16 | H7 | 119.6° | 120.0° |
| C15 | O15 | C11 | S22 | 173.2° | 178.8° |
| O15 | C15 | C16 | O16 | 62.6° | 64.5° |
| O15 | C15 | C14 | H5 | 62.5° | 62.3° |
| O15 | C15 | C16 | H8 | 177.6° | 175.4° |
| O15 | C15 | C16 | H9 | 57.2° | 55.5° |
| C15 | O15 | C11 | H11 | 55.2° | 58.9° |
| C16 | C15 | O15 | C11 | 167.8° | 178.9° |
| C15 | C16 | O16 | H8 | 119.8° | 120.0° |
| C15 | C16 | O16 | H9 | 119.8° | 120.0° |
| C16 | C15 | C14 | H5 | 62.8° | 57.7° |
| C15 | C16 | H8 | H9 | 120.6° | 120.0° |
| C15 | C16 | O16 | H10 | 180.0° | 175.0° |
| O15 | C11 | S22 | H11 | 121.0° | 120.0° |
| O15 | C11 | C12 | H2 | 63.5° | 62.3° |
| C11 | O15 | C15 | H7 | 48.7° | 58.8° |
| S22 | C11 | C12 | H2 | 55.6° | 57.7° |
| C11 | S22 | C22 | H12 | 13.4° | 45.9° |
| O16 | C16 | C15 | H7 | 56.9° | 55.5° |
| O16 | C16 | H8 | H9 | 120.6° | 120.0° |
| H1 | O12 | C12 | H2 | 60.7° | 60.2° |
| H2 | C12 | C13 | H3 | 167.3° | 177.2° |
| H2 | C12 | C11 | H11 | 172.2° | 177.7° |
| H3 | C13 | O13 | H4 | 60.1° | 59.8° |
| H3 | C13 | C14 | H5 | 169.2° | 177.2° |
| H5 | C14 | O14 | H6 | 57.0° | 60.1° |
| H5 | C14 | C15 | H7 | 179.3° | 177.8° |
| H7 | C15 | C16 | H8 | 62.9° | 64.5° |
| H7 | C15 | C16 | H9 | 176.7° | 175.5° |
| H8 | C16 | O16 | H10 | 60.2° | 65.0° |
| H9 | C16 | O16 | H10 | 60.2° | 55.0° |
| H12 | C22 | C21 | H13 | 174.7° | 177.7° |
| H12 | C22 | C23 | H17 | 177.1° | 177.1° |
| H14 | C27 | H15 | H16 | 120.0° | 120.0° |
| H17 | C23 | O23 | H18 | 66.1° | 59.8° |
| H17 | C23 | C24 | H19 | 174.6° | 177.1° |
| H19 | C24 | O24 | H20 | 61.4° | 59.8° |
| H19 | C24 | C25 | H21 | 176.7° | 177.7° |
| H21 | C25 | C26 | H22 | 150.7° | 65.0° |
| H21 | C25 | C26 | H23 | 31.4° | 175.0° |
| H22 | C26 | O26 | H24 | 59.6° | 60.0° |
| H23 | C26 | O26 | H24 | 59.7° | 60.1° |
