Obsolete: SMD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O12 | C12 | sing | 1.43Å | 1.43Å | |
| O12 | H5 | sing | 0.97Å | 0.95Å | |
| C12 | C13 | sing | 1.53Å | 1.50Å | |
| C12 | C11 | sing | 1.53Å | 1.50Å | |
| C12 | H12 | sing | 1.09Å | 1.11Å | |
| C13 | O13 | sing | 1.43Å | 1.46Å | |
| C13 | C14 | sing | 1.53Å | 1.51Å | |
| C13 | H13 | sing | 1.09Å | 1.11Å | |
| O13 | H4 | sing | 0.97Å | 0.95Å | |
| C14 | O14 | sing | 1.43Å | 1.45Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C14 | H14 | sing | 1.09Å | 1.12Å | |
| O14 | H3 | sing | 0.97Å | 0.95Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C15 | O15 | sing | 1.43Å | 1.44Å | |
| C15 | H15 | sing | 1.09Å | 1.11Å | |
| C16 | O16 | sing | 1.43Å | 1.41Å | |
| C16 | H161 | sing | 1.09Å | 1.11Å | |
| C16 | H162 | sing | 1.09Å | 1.12Å | |
| O16 | H16 | sing | 0.97Å | 0.95Å | |
| O15 | C11 | sing | 1.43Å | 1.45Å | |
| C11 | S22 | sing | 1.81Å | 1.83Å | |
| C11 | H11 | sing | 1.09Å | 1.11Å | |
| S22 | C22 | sing | 1.81Å | 1.81Å | |
| C22 | C21 | sing | 1.53Å | 1.51Å | |
| C22 | C23 | sing | 1.53Å | 1.54Å | |
| C22 | H22 | sing | 1.09Å | 1.12Å | |
| C21 | O21 | sing | 1.43Å | 1.43Å | |
| C21 | O25 | sing | 1.43Å | 1.42Å | |
| C21 | H21 | sing | 1.09Å | 1.12Å | |
| O21 | C27 | sing | 1.43Å | 1.44Å | |
| C27 | H271 | sing | 1.09Å | 1.12Å | |
| C27 | H272 | sing | 1.09Å | 1.11Å | |
| C27 | H273 | sing | 1.09Å | 1.12Å | |
| O25 | C25 | sing | 1.43Å | 1.45Å | |
| C23 | O23 | sing | 1.43Å | 1.42Å | |
| C23 | C24 | sing | 1.53Å | 1.54Å | |
| C23 | H23 | sing | 1.09Å | 1.11Å | |
| O23 | H2 | sing | 0.97Å | 0.95Å | |
| C24 | O24 | sing | 1.43Å | 1.45Å | |
| C24 | C25 | sing | 1.53Å | 1.52Å | |
| C24 | H24 | sing | 1.09Å | 1.11Å | |
| O24 | H1 | sing | 0.97Å | 0.95Å | |
| C25 | C26 | sing | 1.53Å | 1.51Å | |
| C25 | H25 | sing | 1.09Å | 1.11Å | |
| C26 | O26 | sing | 1.43Å | 1.43Å | |
| C26 | H261 | sing | 1.09Å | 1.12Å | |
| C26 | H262 | sing | 1.09Å | 1.12Å | |
| O26 | H26 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | O12 | H5 | 107.9° | 106.8° |
| O12 | C12 | C13 | 107.9° | 109.5° |
| O12 | C12 | C11 | 108.9° | 109.5° |
| O12 | C12 | H12 | 112.7° | 109.5° |
| C13 | C12 | C11 | 114.3° | 109.0° |
| C13 | C12 | H12 | 107.1° | 109.6° |
| C12 | C13 | O13 | 110.6° | 109.8° |
| C12 | C13 | C14 | 111.9° | 108.6° |
| C12 | C13 | H13 | 106.6° | 109.6° |
| C11 | C12 | H12 | 106.0° | 109.7° |
| C12 | C11 | O15 | 112.6° | 109.7° |
| C12 | C11 | S22 | 107.9° | 109.4° |
| C12 | C11 | H11 | 111.1° | 109.4° |
| O13 | C13 | C14 | 107.8° | 109.6° |
| O13 | C13 | H13 | 110.7° | 109.6° |
| C13 | O13 | H4 | 110.6° | 106.8° |
| C14 | C13 | H13 | 109.4° | 109.5° |
| C13 | C14 | O14 | 109.4° | 109.6° |
| C13 | C14 | C15 | 109.5° | 108.9° |
| C13 | C14 | H14 | 111.3° | 109.5° |
| O14 | C14 | C15 | 114.1° | 109.6° |
| O14 | C14 | H14 | 106.3° | 109.6° |
| C14 | O14 | H3 | 109.4° | 106.8° |
| C15 | C14 | H14 | 106.2° | 109.6° |
| C14 | C15 | C16 | 109.0° | 109.4° |
| C14 | C15 | O15 | 114.4° | 109.8° |
| C14 | C15 | H15 | 105.4° | 109.4° |
| C16 | C15 | O15 | 105.8° | 109.4° |
| C16 | C15 | H15 | 114.0° | 109.4° |
| C15 | C16 | O16 | 111.6° | 109.5° |
| C15 | C16 | H161 | 111.4° | 109.5° |
| C15 | C16 | H162 | 111.4° | 109.5° |
| O15 | C15 | H15 | 108.6° | 109.4° |
| C15 | O15 | C11 | 120.5° | 107.6° |
| O16 | C16 | H161 | 111.4° | 109.5° |
| O16 | C16 | H162 | 111.4° | 109.4° |
| C16 | O16 | H16 | 111.6° | 106.8° |
| H161 | C16 | H162 | 99.0° | 109.4° |
| O15 | C11 | S22 | 116.1° | 109.4° |
| O15 | C11 | H11 | 101.8° | 109.4° |
| S22 | C11 | H11 | 107.1° | 109.4° |
| C11 | S22 | C22 | 106.1° | 100.0° |
| S22 | C22 | C21 | 110.5° | 109.6° |
| S22 | C22 | C23 | 113.4° | 109.5° |
| S22 | C22 | H22 | 105.8° | 109.6° |
| C21 | C22 | C23 | 108.7° | 109.1° |
| C21 | C22 | H22 | 110.8° | 109.5° |
| C22 | C21 | O21 | 106.8° | 109.4° |
| C22 | C21 | O25 | 110.4° | 109.8° |
| C22 | C21 | H21 | 111.5° | 109.4° |
| C23 | C22 | H22 | 107.7° | 109.5° |
| C22 | C23 | O23 | 108.3° | 109.8° |
| C22 | C23 | C24 | 112.1° | 108.6° |
| C22 | C23 | H23 | 109.2° | 109.6° |
| O21 | C21 | O25 | 111.8° | 109.4° |
| O21 | C21 | H21 | 110.0° | 109.4° |
| C21 | O21 | C27 | 114.0° | 106.8° |
| O25 | C21 | H21 | 106.4° | 109.4° |
| C21 | O25 | C25 | 115.8° | 107.6° |
| O21 | C27 | H271 | 110.5° | 109.5° |
| O21 | C27 | H272 | 114.0° | 109.5° |
| O21 | C27 | H273 | 110.5° | 109.5° |
| H271 | C27 | H272 | 110.5° | 109.5° |
| H271 | C27 | H273 | 99.7° | 109.5° |
| H272 | C27 | H273 | 110.6° | 109.5° |
| O25 | C25 | C24 | 111.1° | 109.8° |
| O25 | C25 | C26 | 107.9° | 109.4° |
| O25 | C25 | H25 | 109.3° | 109.4° |
| O23 | C23 | C24 | 111.7° | 109.6° |
| O23 | C23 | H23 | 109.7° | 109.6° |
| C23 | O23 | H2 | 108.3° | 106.8° |
| C24 | C23 | H23 | 105.7° | 109.6° |
| C23 | C24 | O24 | 109.7° | 109.6° |
| C23 | C24 | C25 | 111.2° | 109.0° |
| C23 | C24 | H24 | 107.5° | 109.5° |
| O24 | C24 | C25 | 107.2° | 109.5° |
| O24 | C24 | H24 | 111.4° | 109.5° |
| C24 | O24 | H1 | 109.6° | 106.8° |
| C25 | C24 | H24 | 109.9° | 109.6° |
| C24 | C25 | C26 | 109.1° | 109.4° |
| C24 | C25 | H25 | 108.1° | 109.4° |
| C26 | C25 | H25 | 111.4° | 109.4° |
| C25 | C26 | O26 | 109.2° | 109.5° |
| C25 | C26 | H261 | 112.3° | 109.5° |
| C25 | C26 | H262 | 112.3° | 109.5° |
| O26 | C26 | H261 | 112.3° | 109.5° |
| O26 | C26 | H262 | 112.3° | 109.5° |
| C26 | O26 | H26 | 109.3° | 106.8° |
| H261 | C26 | H262 | 98.1° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O12 | C12 | C13 | C11 | 121.3° | 119.8° |
| O12 | C12 | C13 | H12 | 121.6° | 120.2° |
| O12 | C12 | C11 | H12 | 121.5° | 120.2° |
| O12 | C12 | C13 | O13 | 46.9° | 53.8° |
| O12 | C12 | C13 | C14 | 167.1° | 173.7° |
| O12 | C12 | C13 | H13 | 73.4° | 66.6° |
| O12 | C12 | C11 | O15 | 116.1° | 178.8° |
| O12 | C12 | C11 | S22 | 114.5° | 58.7° |
| O12 | C12 | C11 | H11 | 2.6° | 61.2° |
| H5 | O12 | C12 | C13 | 180.0° | 180.0° |
| H5 | O12 | C12 | C11 | 55.4° | 60.5° |
| H5 | O12 | C12 | H12 | 62.0° | 59.8° |
| C13 | C12 | C11 | H12 | 117.7° | 120.0° |
| C12 | C13 | O13 | C14 | 122.6° | 119.3° |
| C12 | C13 | O13 | H13 | 117.9° | 120.5° |
| C12 | C13 | C14 | H13 | 117.8° | 119.7° |
| C12 | C13 | O13 | H4 | 180.0° | 60.8° |
| C12 | C13 | C14 | O14 | 66.2° | 66.1° |
| C12 | C13 | C14 | C15 | 59.5° | 53.8° |
| C12 | C13 | C14 | H14 | 176.6° | 173.6° |
| C13 | C12 | C11 | O15 | 4.7° | 61.4° |
| C13 | C12 | C11 | S22 | 124.7° | 178.6° |
| C13 | C12 | C11 | H11 | 118.1° | 58.7° |
| C11 | C12 | C13 | O13 | 74.4° | 66.0° |
| C11 | C12 | C13 | C14 | 45.8° | 53.9° |
| C11 | C12 | C13 | H13 | 165.2° | 173.5° |
| C12 | C11 | O15 | C15 | 44.5° | 67.6° |
| C12 | C11 | O15 | S22 | 125.0° | 120.1° |
| C12 | C11 | O15 | H11 | 119.0° | 120.1° |
| C12 | C11 | S22 | H11 | 119.7° | 119.9° |
| C12 | C11 | S22 | C22 | 162.4° | 169.9° |
| H12 | C12 | C13 | O13 | 168.5° | 174.0° |
| H12 | C12 | C13 | C14 | 71.3° | 66.1° |
| H12 | C12 | C13 | H13 | 48.1° | 53.5° |
| H12 | C12 | C11 | O15 | 122.4° | 58.6° |
| H12 | C12 | C11 | S22 | 7.0° | 61.5° |
| H12 | C12 | C11 | H11 | 124.1° | 178.6° |
| O13 | C13 | C14 | H13 | 120.4° | 120.3° |
| O13 | C13 | C14 | O14 | 172.0° | 173.9° |
| O13 | C13 | C14 | C15 | 62.3° | 66.2° |
| O13 | C13 | C14 | H14 | 54.8° | 53.6° |
| C14 | C13 | O13 | H4 | 57.4° | 180.0° |
| C13 | C14 | O14 | C15 | 123.1° | 119.5° |
| C13 | C14 | O14 | H14 | 120.2° | 120.2° |
| C13 | C14 | C15 | H14 | 120.2° | 119.8° |
| C13 | C14 | O14 | H3 | 180.0° | 60.5° |
| C13 | C14 | C15 | C16 | 95.6° | 58.8° |
| C13 | C14 | C15 | O15 | 22.5° | 61.3° |
| C13 | C14 | C15 | H15 | 141.7° | 178.7° |
| H13 | C13 | O13 | H4 | 62.1° | 59.7° |
| H13 | C13 | C14 | O14 | 51.6° | 53.6° |
| H13 | C13 | C14 | C15 | 177.3° | 173.5° |
| H13 | C13 | C14 | H14 | 65.6° | 66.7° |
| O14 | C14 | C15 | H14 | 116.8° | 120.3° |
| O14 | C14 | C15 | C16 | 141.4° | 178.7° |
| O14 | C14 | C15 | O15 | 100.4° | 58.6° |
| O14 | C14 | C15 | H15 | 18.7° | 61.4° |
| C15 | C14 | O14 | H3 | 56.9° | 180.0° |
| C14 | C15 | C16 | O15 | 123.4° | 120.3° |
| C14 | C15 | C16 | H15 | 117.4° | 119.8° |
| C14 | C15 | O15 | H15 | 117.3° | 120.0° |
| C14 | C15 | C16 | O16 | 176.8° | 176.3° |
| C14 | C15 | C16 | H161 | 51.5° | 56.3° |
| C14 | C15 | C16 | H162 | 57.9° | 63.7° |
| C14 | C15 | O15 | C11 | 29.7° | 67.6° |
| H14 | C14 | O14 | H3 | 59.8° | 59.7° |
| H14 | C14 | C15 | C16 | 24.6° | 61.0° |
| H14 | C14 | C15 | O15 | 142.8° | 178.9° |
| H14 | C14 | C15 | H15 | 98.1° | 58.9° |
| C16 | C15 | O15 | H15 | 122.7° | 119.9° |
| C15 | C16 | O16 | H161 | 125.3° | 120.1° |
| C15 | C16 | O16 | H162 | 125.3° | 120.0° |
| C15 | C16 | H161 | H162 | 117.3° | 120.0° |
| C15 | C16 | O16 | H16 | 180.0° | 180.0° |
| C16 | C15 | O15 | C11 | 149.6° | 52.5° |
| O15 | C15 | C16 | O16 | 53.4° | 63.3° |
| O15 | C15 | C16 | H161 | 71.9° | 176.6° |
| O15 | C15 | C16 | H162 | 178.7° | 56.7° |
| C15 | O15 | C11 | S22 | 80.6° | 172.3° |
| C15 | O15 | C11 | H11 | 163.5° | 52.5° |
| H15 | C15 | C16 | O16 | 65.8° | 56.5° |
| H15 | C15 | C16 | H161 | 168.9° | 63.5° |
| H15 | C15 | C16 | H162 | 59.4° | 176.5° |
| H15 | C15 | O15 | C11 | 87.6° | 172.3° |
| O16 | C16 | H161 | H162 | 117.3° | 119.9° |
| H161 | C16 | O16 | H16 | 54.7° | 60.0° |
| H162 | C16 | O16 | H16 | 54.8° | 60.0° |
| O15 | C11 | S22 | H11 | 112.9° | 119.8° |
| O15 | C11 | S22 | C22 | 70.1° | 69.9° |
| C11 | S22 | C22 | C21 | 158.4° | 65.4° |
| C11 | S22 | C22 | C23 | 79.3° | 175.0° |
| C11 | S22 | C22 | H22 | 38.4° | 54.8° |
| H11 | C11 | S22 | C22 | 42.8° | 49.9° |
| S22 | C22 | C21 | C23 | 125.1° | 119.9° |
| S22 | C22 | C21 | H22 | 116.9° | 120.2° |
| S22 | C22 | C23 | H22 | 116.7° | 120.2° |
| S22 | C22 | C21 | O21 | 170.4° | 178.7° |
| S22 | C22 | C21 | O25 | 67.8° | 58.6° |
| S22 | C22 | C21 | H21 | 50.2° | 61.4° |
| S22 | C22 | C23 | O23 | 54.0° | 53.6° |
| S22 | C22 | C23 | C24 | 69.7° | 66.3° |
| S22 | C22 | C23 | H23 | 173.5° | 174.0° |
| C21 | C22 | C23 | H22 | 120.0° | 119.8° |
| C22 | C21 | O21 | O25 | 120.8° | 120.3° |
| C22 | C21 | O21 | H21 | 121.2° | 119.8° |
| C22 | C21 | O25 | H21 | 121.1° | 120.1° |
| C22 | C21 | O21 | C27 | 168.7° | 169.8° |
| C22 | C21 | O25 | C25 | 60.8° | 67.6° |
| C21 | C22 | C23 | O23 | 177.3° | 173.6° |
| C21 | C22 | C23 | C24 | 53.6° | 53.7° |
| C21 | C22 | C23 | H23 | 63.2° | 66.0° |
| C23 | C22 | C21 | O21 | 64.5° | 58.8° |
| C23 | C22 | C21 | O25 | 57.2° | 61.3° |
| C23 | C22 | C21 | H21 | 175.3° | 178.6° |
| C22 | C23 | O23 | C24 | 124.0° | 119.2° |
| C22 | C23 | O23 | H23 | 119.2° | 120.5° |
| C22 | C23 | C24 | H23 | 118.9° | 119.7° |
| C22 | C23 | O23 | H2 | 180.0° | 179.2° |
| C22 | C23 | C24 | O24 | 168.4° | 173.6° |
| C22 | C23 | C24 | C25 | 50.0° | 53.7° |
| C22 | C23 | C24 | H24 | 70.3° | 66.2° |
| H22 | C22 | C21 | O21 | 53.6° | 61.1° |
| H22 | C22 | C21 | O25 | 175.3° | 178.8° |
| H22 | C22 | C21 | H21 | 66.7° | 58.8° |
| H22 | C22 | C23 | O23 | 62.7° | 66.6° |
| H22 | C22 | C23 | C24 | 173.7° | 173.6° |
| H22 | C22 | C23 | H23 | 56.8° | 53.8° |
| O21 | C21 | O25 | H21 | 120.2° | 119.8° |
| C21 | O21 | C27 | H271 | 54.7° | 60.0° |
| C21 | O21 | C27 | H272 | 180.0° | 180.0° |
| C21 | O21 | C27 | H273 | 54.7° | 60.0° |
| O21 | C21 | O25 | C25 | 57.9° | 52.5° |
| O25 | C21 | O21 | C27 | 70.4° | 69.8° |
| C21 | O25 | C25 | C24 | 56.0° | 67.6° |
| C21 | O25 | C25 | C26 | 175.5° | 172.4° |
| C21 | O25 | C25 | H25 | 63.3° | 52.5° |
| H21 | C21 | O21 | C27 | 47.6° | 50.0° |
| H21 | C21 | O25 | C25 | 178.1° | 172.4° |
| O21 | C27 | H271 | H272 | 127.2° | 120.0° |
| O21 | C27 | H271 | H273 | 116.4° | 120.0° |
| O21 | C27 | H272 | H273 | 125.3° | 120.0° |
| H271 | C27 | H272 | H273 | 109.5° | 120.0° |
| O25 | C25 | C24 | C23 | 48.7° | 61.2° |
| O25 | C25 | C24 | O24 | 168.5° | 178.8° |
| O25 | C25 | C24 | C26 | 118.8° | 120.1° |
| O25 | C25 | C24 | H25 | 120.0° | 120.1° |
| O25 | C25 | C24 | H24 | 70.2° | 58.6° |
| O25 | C25 | C26 | H25 | 120.0° | 119.9° |
| O25 | C25 | C26 | O26 | 71.1° | 65.0° |
| O25 | C25 | C26 | H261 | 54.1° | 175.0° |
| O25 | C25 | C26 | H262 | 163.6° | 55.0° |
| O23 | C23 | C24 | H23 | 119.3° | 120.3° |
| O23 | C23 | C24 | O24 | 69.8° | 66.5° |
| O23 | C23 | C24 | C25 | 171.8° | 173.6° |
| O23 | C23 | C24 | H24 | 51.5° | 53.7° |
| C24 | C23 | O23 | H2 | 56.0° | 60.0° |
| C23 | C24 | O24 | C25 | 120.8° | 119.6° |
| C23 | C24 | O24 | H24 | 118.9° | 120.2° |
| C23 | C24 | C25 | H24 | 118.9° | 119.9° |
| C23 | C24 | O24 | H1 | 180.0° | 179.6° |
| C23 | C24 | C25 | C26 | 167.5° | 178.7° |
| C23 | C24 | C25 | H25 | 71.3° | 58.9° |
| H23 | C23 | O23 | H2 | 60.8° | 60.3° |
| H23 | C23 | C24 | O24 | 49.5° | 53.9° |
| H23 | C23 | C24 | C25 | 68.9° | 66.0° |
| H23 | C23 | C24 | H24 | 170.8° | 174.1° |
| O24 | C24 | C25 | H24 | 121.3° | 120.2° |
| O24 | C24 | C25 | C26 | 72.7° | 58.7° |
| O24 | C24 | C25 | H25 | 48.6° | 61.1° |
| C25 | C24 | O24 | H1 | 59.2° | 60.0° |
| C24 | C25 | C26 | H25 | 119.3° | 119.8° |
| C24 | C25 | C26 | O26 | 168.1° | 174.7° |
| C24 | C25 | C26 | H261 | 66.7° | 54.7° |
| C24 | C25 | C26 | H262 | 42.8° | 65.3° |
| H24 | C24 | O24 | H1 | 61.1° | 60.2° |
| H24 | C24 | C25 | C26 | 48.6° | 61.5° |
| H24 | C24 | C25 | H25 | 169.8° | 178.7° |
| C25 | C26 | O26 | H261 | 125.3° | 120.0° |
| C25 | C26 | O26 | H262 | 125.3° | 120.0° |
| C25 | C26 | H261 | H262 | 118.2° | 120.0° |
| C25 | C26 | O26 | H26 | 180.0° | 180.0° |
| H25 | C25 | C26 | O26 | 48.8° | 54.9° |
| H25 | C25 | C26 | H261 | 174.1° | 65.1° |
| H25 | C25 | C26 | H262 | 76.5° | 174.9° |
| O26 | C26 | H261 | H262 | 118.2° | 120.0° |
| H261 | C26 | O26 | H26 | 54.7° | 59.9° |
| H262 | C26 | O26 | H26 | 54.7° | 60.0° |
