MWS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C09 | C07 | sing | 1.53Å | 1.55Å | |
| O10 | C07 | sing | 1.43Å | 1.42Å | |
| C07 | C08 | sing | 1.53Å | 1.55Å | |
| C07 | C05 | sing | 1.53Å | 1.64Å | |
| O06 | C05 | sing | 1.43Å | 1.42Å | |
| C05 | C04 | sing | 1.53Å | 1.58Å | |
| C04 | C03 | sing | 1.53Å | 1.58Å | |
| C26 | C25 | doub | 1.34Å | 1.41Å | Aromatic |
| C26 | O27 | sing | 1.35Å | 1.41Å | Aromatic |
| C01 | C02 | sing | 1.51Å | 1.47Å | |
| C25 | C24 | sing | 1.47Å | 1.48Å | Aromatic |
| C02 | C03 | sing | 1.51Å | 1.57Å | |
| C02 | C11 | doub | 1.31Å | 1.37Å | |
| C11 | C12 | sing | 1.51Å | 1.54Å | |
| C12 | O13 | sing | 1.43Å | 1.46Å | |
| O27 | C23 | sing | 1.35Å | 1.39Å | Aromatic |
| C24 | C23 | doub | 1.41Å | 1.41Å | Aromatic |
| C24 | C14 | sing | 1.39Å | 1.45Å | Aromatic |
| O13 | C14 | sing | 1.36Å | 1.41Å | |
| C23 | C22 | sing | 1.39Å | 1.45Å | Aromatic |
| C14 | C15 | doub | 1.40Å | 1.43Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.44Å | Aromatic |
| C15 | C21 | sing | 1.41Å | 1.44Å | Aromatic |
| C15 | C16 | sing | 1.46Å | 1.45Å | |
| C21 | O20 | sing | 1.35Å | 1.37Å | |
| C16 | C17 | doub | 1.36Å | 1.40Å | |
| O20 | C18 | sing | 1.34Å | 1.38Å | |
| C17 | C18 | sing | 1.41Å | 1.47Å | |
| C18 | O19 | doub | 1.22Å | 1.25Å | |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C16 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C03 | H9 | sing | 1.09Å | 1.10Å | |
| C03 | H10 | sing | 1.09Å | 1.10Å | |
| C04 | H11 | sing | 1.09Å | 1.10Å | |
| C04 | H12 | sing | 1.09Å | 1.10Å | |
| C05 | H13 | sing | 1.09Å | 1.10Å | |
| C08 | H14 | sing | 1.09Å | 1.10Å | |
| C08 | H15 | sing | 1.09Å | 1.10Å | |
| C08 | H16 | sing | 1.09Å | 1.10Å | |
| C09 | H17 | sing | 1.09Å | 1.10Å | |
| C09 | H18 | sing | 1.09Å | 1.10Å | |
| C09 | H19 | sing | 1.09Å | 1.10Å | |
| C22 | H20 | sing | 1.08Å | 1.08Å | |
| C25 | H21 | sing | 1.08Å | 1.08Å | |
| C26 | H22 | sing | 1.08Å | 1.08Å | |
| O06 | H23 | sing | 0.97Å | 0.95Å | |
| O10 | H24 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C09 | C07 | O10 | 108.1° | 109.4° |
| C09 | C07 | C08 | 110.8° | 109.5° |
| C09 | C07 | C05 | 110.7° | 109.5° |
| C07 | C09 | H17 | 109.5° | 109.4° |
| C07 | C09 | H18 | 109.5° | 109.5° |
| C07 | C09 | H19 | 109.5° | 109.5° |
| O10 | C07 | C08 | 110.1° | 109.4° |
| O10 | C07 | C05 | 107.0° | 109.5° |
| C07 | O10 | H24 | 109.5° | 114.1° |
| C08 | C07 | C05 | 110.0° | 109.5° |
| C07 | C08 | H14 | 109.5° | 109.5° |
| C07 | C08 | H15 | 109.5° | 109.5° |
| C07 | C08 | H16 | 109.4° | 109.5° |
| C07 | C05 | O06 | 106.4° | 109.5° |
| C07 | C05 | C04 | 114.2° | 109.5° |
| C07 | C05 | H13 | 108.0° | 109.5° |
| O06 | C05 | C04 | 108.7° | 109.5° |
| O06 | C05 | H13 | 110.9° | 109.5° |
| C05 | O06 | H23 | 109.5° | 114.0° |
| C05 | C04 | C03 | 117.5° | 109.5° |
| C05 | C04 | H11 | 107.5° | 109.5° |
| C05 | C04 | H12 | 107.4° | 109.5° |
| C04 | C05 | H13 | 108.7° | 109.5° |
| C04 | C03 | C02 | 117.5° | 109.5° |
| C04 | C03 | H9 | 107.4° | 109.4° |
| C04 | C03 | H10 | 107.4° | 109.4° |
| C03 | C04 | H11 | 107.4° | 109.4° |
| C03 | C04 | H12 | 107.4° | 109.5° |
| C25 | C26 | O27 | 105.5° | 110.2° |
| C26 | C25 | C24 | 107.8° | 106.2° |
| C26 | C25 | H21 | 126.1° | 126.9° |
| C25 | C26 | H22 | 127.2° | 124.9° |
| C26 | O27 | C23 | 112.9° | 111.0° |
| O27 | C26 | H22 | 127.2° | 124.9° |
| C01 | C02 | C03 | 119.0° | 120.0° |
| C01 | C02 | C11 | 118.0° | 120.0° |
| C02 | C01 | H6 | 109.5° | 109.5° |
| C02 | C01 | H7 | 109.5° | 109.5° |
| C02 | C01 | H8 | 109.5° | 109.5° |
| C25 | C24 | C23 | 107.2° | 105.5° |
| C25 | C24 | C14 | 133.4° | 134.1° |
| C24 | C25 | H21 | 126.1° | 126.9° |
| C03 | C02 | C11 | 122.9° | 120.0° |
| C02 | C03 | H9 | 107.4° | 109.5° |
| C02 | C03 | H10 | 107.4° | 109.5° |
| C02 | C11 | C12 | 121.0° | 120.0° |
| C02 | C11 | H1 | 119.5° | 119.9° |
| C11 | C12 | O13 | 118.5° | 109.5° |
| C12 | C11 | H1 | 119.5° | 120.0° |
| C11 | C12 | H2 | 107.2° | 109.5° |
| C11 | C12 | H3 | 107.2° | 109.5° |
| C12 | O13 | C14 | 118.9° | 117.0° |
| O13 | C12 | H2 | 107.2° | 109.5° |
| O13 | C12 | H3 | 107.1° | 109.4° |
| O27 | C23 | C24 | 106.5° | 107.1° |
| O27 | C23 | C22 | 132.6° | 132.9° |
| C23 | C24 | C14 | 119.3° | 120.4° |
| C24 | C23 | C22 | 120.9° | 119.9° |
| C24 | C14 | O13 | 120.7° | 120.4° |
| C24 | C14 | C15 | 121.0° | 119.2° |
| O13 | C14 | C15 | 118.2° | 120.4° |
| C23 | C22 | C21 | 119.5° | 120.3° |
| C23 | C22 | H20 | 120.2° | 119.9° |
| C14 | C15 | C21 | 119.6° | 120.1° |
| C14 | C15 | C16 | 122.2° | 120.8° |
| C22 | C21 | C15 | 119.6° | 120.1° |
| C22 | C21 | O20 | 120.1° | 120.3° |
| C21 | C22 | H20 | 120.2° | 119.9° |
| C21 | C15 | C16 | 118.2° | 119.1° |
| C15 | C21 | O20 | 120.3° | 119.6° |
| C15 | C16 | C17 | 120.3° | 118.2° |
| C15 | C16 | H4 | 119.8° | 120.9° |
| C21 | O20 | C18 | 123.2° | 121.5° |
| C16 | C17 | C18 | 119.1° | 119.8° |
| C17 | C16 | H4 | 119.9° | 121.0° |
| C16 | C17 | H5 | 120.5° | 120.0° |
| O20 | C18 | C17 | 119.0° | 121.8° |
| O20 | C18 | O19 | 116.2° | 119.1° |
| C17 | C18 | O19 | 124.9° | 119.1° |
| C18 | C17 | H5 | 120.5° | 120.2° |
| H2 | C12 | H3 | 109.5° | 109.5° |
| H6 | C01 | H7 | 109.5° | 109.5° |
| H6 | C01 | H8 | 109.5° | 109.4° |
| H7 | C01 | H8 | 109.4° | 109.4° |
| H9 | C03 | H10 | 109.5° | 109.5° |
| H11 | C04 | H12 | 109.5° | 109.5° |
| H14 | C08 | H15 | 109.5° | 109.4° |
| H14 | C08 | H16 | 109.5° | 109.5° |
| H15 | C08 | H16 | 109.5° | 109.5° |
| H17 | C09 | H18 | 109.4° | 109.4° |
| H17 | C09 | H19 | 109.5° | 109.5° |
| H18 | C09 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C09 | C07 | O10 | C08 | 121.2° | 120.0° |
| C09 | C07 | O10 | C05 | 119.3° | 120.0° |
| C09 | C07 | C08 | C05 | 122.7° | 120.1° |
| C09 | C07 | C05 | O06 | 30.3° | 60.0° |
| C09 | C07 | C05 | C04 | 89.6° | 180.0° |
| C09 | C07 | C05 | H13 | 149.4° | 60.0° |
| C09 | C07 | C08 | H14 | 180.0° | 60.0° |
| C09 | C07 | C08 | H15 | 60.0° | 59.9° |
| C09 | C07 | C08 | H16 | 60.0° | 180.0° |
| C07 | C09 | H17 | H18 | 120.0° | 119.9° |
| C07 | C09 | H17 | H19 | 120.0° | 120.1° |
| C07 | C09 | H18 | H19 | 120.0° | 120.1° |
| C09 | C07 | O10 | H24 | 180.0° | 60.0° |
| O10 | C07 | C08 | C05 | 117.7° | 120.0° |
| O10 | C07 | C05 | O06 | 148.0° | 180.0° |
| O10 | C07 | C05 | C04 | 28.1° | 60.0° |
| O10 | C07 | C05 | H13 | 93.0° | 60.0° |
| O10 | C07 | C08 | H14 | 60.4° | 180.0° |
| O10 | C07 | C08 | H15 | 59.6° | 60.0° |
| O10 | C07 | C08 | H16 | 179.6° | 60.1° |
| O10 | C07 | C09 | H17 | 180.0° | 180.0° |
| O10 | C07 | C09 | H18 | 60.0° | 60.1° |
| O10 | C07 | C09 | H19 | 60.0° | 60.0° |
| C08 | C07 | C05 | O06 | 92.4° | 60.0° |
| C08 | C07 | C05 | C04 | 147.7° | 60.0° |
| C08 | C07 | C05 | H13 | 26.7° | 179.9° |
| C07 | C08 | H14 | H15 | 120.0° | 120.0° |
| C07 | C08 | H14 | H16 | 120.0° | 120.0° |
| C07 | C08 | H15 | H16 | 120.0° | 120.1° |
| C08 | C07 | C09 | H17 | 59.2° | 60.1° |
| C08 | C07 | C09 | H18 | 60.8° | 180.0° |
| C08 | C07 | C09 | H19 | 179.2° | 59.9° |
| C08 | C07 | O10 | H24 | 58.8° | 59.9° |
| C07 | C05 | O06 | C04 | 123.4° | 120.0° |
| C07 | C05 | O06 | H13 | 117.2° | 120.0° |
| C07 | C05 | C04 | H13 | 120.7° | 120.0° |
| C07 | C05 | C04 | C03 | 105.0° | 175.0° |
| C07 | C05 | C04 | H11 | 133.8° | 55.0° |
| C07 | C05 | C04 | H12 | 16.1° | 65.0° |
| C05 | C07 | C08 | H14 | 57.4° | 60.0° |
| C05 | C07 | C08 | H15 | 177.3° | 180.0° |
| C05 | C07 | C08 | H16 | 62.7° | 60.0° |
| C05 | C07 | C09 | H17 | 63.1° | 60.0° |
| C05 | C07 | C09 | H18 | 177.0° | 59.9° |
| C05 | C07 | C09 | H19 | 56.9° | 180.0° |
| C07 | C05 | O06 | H23 | 180.0° | 60.0° |
| C05 | C07 | O10 | H24 | 60.7° | 180.0° |
| O06 | C05 | C04 | H13 | 120.7° | 120.1° |
| O06 | C05 | C04 | C03 | 136.3° | 65.0° |
| O06 | C05 | C04 | H11 | 15.2° | 175.0° |
| O06 | C05 | C04 | H12 | 102.5° | 55.0° |
| C05 | C04 | C03 | H11 | 121.2° | 120.0° |
| C05 | C04 | C03 | H12 | 121.1° | 120.0° |
| C05 | C04 | C03 | C02 | 154.2° | 180.0° |
| C05 | C04 | C03 | H9 | 33.0° | 60.0° |
| C05 | C04 | C03 | H10 | 84.7° | 60.0° |
| C05 | C04 | H11 | H12 | 116.4° | 120.0° |
| C04 | C05 | O06 | H23 | 56.6° | 60.0° |
| C04 | C03 | C02 | C01 | 111.5° | 85.5° |
| C04 | C03 | C02 | H9 | 121.2° | 120.0° |
| C04 | C03 | C02 | H10 | 121.1° | 120.0° |
| C04 | C03 | C02 | C11 | 69.3° | 94.5° |
| C04 | C03 | H9 | H10 | 116.4° | 119.9° |
| C03 | C04 | H11 | H12 | 116.4° | 120.0° |
| C03 | C04 | C05 | H13 | 15.6° | 55.0° |
| C25 | C26 | O27 | H22 | 180.0° | 180.0° |
| C26 | C25 | C24 | H21 | 180.0° | 180.0° |
| C25 | C26 | O27 | C23 | 0.2° | 0.1° |
| C26 | C25 | C24 | C23 | 0.1° | 0.0° |
| C26 | C25 | C24 | C14 | 179.6° | 179.9° |
| O27 | C26 | C25 | C24 | 0.2° | 0.0° |
| C26 | O27 | C23 | C24 | 0.1° | 0.0° |
| C26 | O27 | C23 | C22 | 179.8° | 180.0° |
| O27 | C26 | C25 | H21 | 179.8° | 180.0° |
| C01 | C02 | C03 | C11 | 179.3° | 180.0° |
| C01 | C02 | C11 | C12 | 179.8° | 173.9° |
| C01 | C02 | C11 | H1 | 0.2° | 5.8° |
| C02 | C01 | H6 | H7 | 120.0° | 120.0° |
| C02 | C01 | H6 | H8 | 120.0° | 120.0° |
| C02 | C01 | H7 | H8 | 120.0° | 120.0° |
| C01 | C02 | C03 | H9 | 9.7° | 34.4° |
| C01 | C02 | C03 | H10 | 127.4° | 154.5° |
| C25 | C24 | C23 | O27 | 0.0° | 0.0° |
| C25 | C24 | C23 | C14 | 179.8° | 179.9° |
| C25 | C24 | C14 | O13 | 1.4° | 0.3° |
| C25 | C24 | C23 | C22 | 179.9° | 180.0° |
| C25 | C24 | C14 | C15 | 179.7° | 180.0° |
| C24 | C25 | C26 | H22 | 179.8° | 180.0° |
| C03 | C02 | C11 | C12 | 0.5° | 6.0° |
| C03 | C02 | C11 | H1 | 179.5° | 174.2° |
| C03 | C02 | C01 | H6 | 180.0° | 90.0° |
| C03 | C02 | C01 | H7 | 60.0° | 150.0° |
| C03 | C02 | C01 | H8 | 60.0° | 30.0° |
| C02 | C03 | H9 | H10 | 116.3° | 120.1° |
| C02 | C03 | C04 | H11 | 84.7° | 60.0° |
| C02 | C03 | C04 | H12 | 33.0° | 59.9° |
| C02 | C11 | C12 | H1 | 180.0° | 179.7° |
| C02 | C11 | C12 | O13 | 145.6° | 135.6° |
| C02 | C11 | C12 | H2 | 24.4° | 15.6° |
| C02 | C11 | C12 | H3 | 93.1° | 104.4° |
| C11 | C02 | C01 | H6 | 0.7° | 90.0° |
| C11 | C02 | C01 | H7 | 120.7° | 30.1° |
| C11 | C02 | C01 | H8 | 119.3° | 150.0° |
| C11 | C02 | C03 | H9 | 169.6° | 145.6° |
| C11 | C02 | C03 | H10 | 51.9° | 25.5° |
| C11 | C12 | O13 | H2 | 121.3° | 120.0° |
| C11 | C12 | O13 | H3 | 121.3° | 120.0° |
| C11 | C12 | O13 | C14 | 170.5° | 180.0° |
| C11 | C12 | H2 | H3 | 116.0° | 120.0° |
| C12 | O13 | C14 | C24 | 52.3° | 90.3° |
| C12 | O13 | C14 | C15 | 126.0° | 90.0° |
| O13 | C12 | C11 | H1 | 34.4° | 44.2° |
| O13 | C12 | H2 | H3 | 115.9° | 120.0° |
| O27 | C23 | C24 | C22 | 179.9° | 180.0° |
| O27 | C23 | C24 | C14 | 179.8° | 180.0° |
| O27 | C23 | C22 | C21 | 179.9° | 180.0° |
| O27 | C23 | C22 | H20 | 0.1° | 0.0° |
| C23 | O27 | C26 | H22 | 179.8° | 180.0° |
| C23 | C24 | C14 | O13 | 178.9° | 179.7° |
| C23 | C24 | C14 | C15 | 0.6° | 0.1° |
| C24 | C23 | C22 | C21 | 0.3° | 0.0° |
| C24 | C23 | C22 | H20 | 179.7° | 180.0° |
| C23 | C24 | C25 | H21 | 179.9° | 180.0° |
| C24 | C14 | O13 | C15 | 178.3° | 179.7° |
| C14 | C24 | C23 | C22 | 0.1° | 0.0° |
| C24 | C14 | C15 | C21 | 0.7° | 0.0° |
| C24 | C14 | C15 | C16 | 179.6° | 180.0° |
| C14 | C24 | C25 | H21 | 0.4° | 0.1° |
| O13 | C14 | C15 | C21 | 179.0° | 179.7° |
| O13 | C14 | C15 | C16 | 1.3° | 0.3° |
| C14 | O13 | C12 | H2 | 49.2° | 60.0° |
| C14 | O13 | C12 | H3 | 68.3° | 60.0° |
| C23 | C22 | C21 | H20 | 180.0° | 180.0° |
| C23 | C22 | C21 | C15 | 0.2° | 0.0° |
| C23 | C22 | C21 | O20 | 179.7° | 180.0° |
| C14 | C15 | C21 | C22 | 0.3° | 0.0° |
| C14 | C15 | C21 | C16 | 179.8° | 179.9° |
| C14 | C15 | C21 | O20 | 179.9° | 180.0° |
| C14 | C15 | C16 | C17 | 180.0° | 180.0° |
| C14 | C15 | C16 | H4 | 0.0° | 0.1° |
| C22 | C21 | C15 | O20 | 179.9° | 179.9° |
| C22 | C21 | C15 | C16 | 180.0° | 179.9° |
| C22 | C21 | O20 | C18 | 179.9° | 180.0° |
| C21 | C15 | C16 | C17 | 0.3° | 0.0° |
| C15 | C21 | O20 | C18 | 0.2° | 0.0° |
| C21 | C15 | C16 | H4 | 179.8° | 180.0° |
| C15 | C21 | C22 | H20 | 179.8° | 180.0° |
| C16 | C15 | C21 | O20 | 0.1° | 0.0° |
| C15 | C16 | C17 | H4 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.5° | 0.0° |
| C15 | C16 | C17 | H5 | 179.5° | 180.0° |
| C21 | O20 | C18 | C17 | 0.4° | 0.0° |
| C21 | O20 | C18 | O19 | 179.7° | 180.0° |
| O20 | C21 | C22 | H20 | 0.3° | 0.1° |
| C16 | C17 | C18 | O20 | 0.6° | 0.0° |
| C16 | C17 | C18 | H5 | 180.0° | 180.0° |
| C16 | C17 | C18 | O19 | 179.5° | 180.0° |
| O20 | C18 | C17 | O19 | 179.9° | 180.0° |
| O20 | C18 | C17 | H5 | 179.4° | 180.0° |
| C18 | C17 | C16 | H4 | 179.5° | 180.0° |
| O19 | C18 | C17 | H5 | 0.5° | 0.0° |
| H1 | C11 | C12 | H2 | 155.7° | 164.2° |
| H1 | C11 | C12 | H3 | 86.8° | 75.8° |
| H4 | C16 | C17 | H5 | 0.5° | 0.0° |
| H6 | C01 | H7 | H8 | 120.0° | 119.9° |
| H9 | C03 | C04 | H11 | 154.2° | 180.0° |
| H9 | C03 | C04 | H12 | 88.1° | 60.0° |
| H10 | C03 | C04 | H11 | 36.5° | 60.0° |
| H10 | C03 | C04 | H12 | 154.2° | 180.0° |
| H11 | C04 | C05 | H13 | 105.5° | 64.9° |
| H12 | C04 | C05 | H13 | 136.8° | 175.1° |
| H13 | C05 | O06 | H23 | 62.8° | 180.0° |
| H14 | C08 | H15 | H16 | 120.0° | 120.0° |
| H17 | C09 | H18 | H19 | 120.0° | 120.0° |
| H21 | C25 | C26 | H22 | 0.2° | 0.0° |
