VJS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O11 | C09 | doub | 1.21Å | 1.26Å | |
| O13 | C12 | doub | 1.21Å | 1.26Å | |
| C09 | O10 | sing | 1.34Å | 1.26Å | |
| C09 | C08 | sing | 1.51Å | 1.53Å | |
| O01 | C02 | doub | 1.21Å | 1.19Å | |
| C12 | C08 | sing | 1.51Å | 1.53Å | |
| C12 | O14 | sing | 1.34Å | 1.26Å | |
| C08 | C07 | sing | 1.53Å | 1.57Å | |
| C07 | C06 | sing | 1.54Å | 1.38Å | |
| C07 | C03 | sing | 1.54Å | 1.58Å | |
| C02 | C03 | sing | 1.51Å | 1.43Å | |
| C02 | C15 | sing | 1.47Å | 1.53Å | |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C15 | sing | 1.40Å | 1.38Å | Aromatic |
| C06 | C05 | sing | 1.54Å | 1.65Å | |
| C03 | C04 | sing | 1.55Å | 1.60Å | |
| C19 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.40Å | 1.39Å | Aromatic |
| C05 | C04 | sing | 1.55Å | 1.36Å | |
| C20 | C21 | sing | 1.51Å | 1.53Å | |
| C20 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.51Å | 1.52Å | |
| O24 | C22 | doub | 1.21Å | 1.26Å | |
| C22 | O23 | sing | 1.34Å | 1.26Å | |
| C16 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.08Å | 1.08Å | |
| C18 | H3 | sing | 1.08Å | 1.08Å | |
| C19 | H4 | sing | 1.08Å | 1.08Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C03 | H7 | sing | 1.09Å | 1.10Å | |
| C04 | H8 | sing | 1.09Å | 1.10Å | |
| C04 | H9 | sing | 1.09Å | 1.10Å | |
| C05 | H10 | sing | 1.09Å | 1.10Å | |
| C05 | H11 | sing | 1.09Å | 1.10Å | |
| C06 | H12 | sing | 1.09Å | 1.10Å | |
| C06 | H13 | sing | 1.09Å | 1.10Å | |
| C07 | H14 | sing | 1.09Å | 1.10Å | |
| C08 | H15 | sing | 1.09Å | 1.10Å | |
| O10 | H16 | sing | 0.97Å | 0.95Å | |
| O14 | H17 | sing | 0.97Å | 0.95Å | |
| O23 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O11 | C09 | O10 | 119.3° | 120.0° |
| O11 | C09 | C08 | 120.1° | 120.0° |
| O13 | C12 | C08 | 120.4° | 120.0° |
| O13 | C12 | O14 | 119.0° | 120.0° |
| O10 | C09 | C08 | 120.6° | 120.0° |
| C09 | O10 | H16 | 109.5° | 117.1° |
| C09 | C08 | C12 | 108.6° | 109.5° |
| C09 | C08 | C07 | 109.2° | 109.5° |
| C09 | C08 | H15 | 108.8° | 109.5° |
| O01 | C02 | C03 | 119.6° | 120.0° |
| O01 | C02 | C15 | 118.2° | 120.0° |
| C08 | C12 | O14 | 120.5° | 120.0° |
| C12 | C08 | C07 | 113.1° | 109.5° |
| C12 | C08 | H15 | 108.8° | 109.5° |
| C12 | O14 | H17 | 109.5° | 117.0° |
| C08 | C07 | C06 | 109.5° | 110.1° |
| C08 | C07 | C03 | 114.4° | 110.0° |
| C08 | C07 | H14 | 108.7° | 110.1° |
| C07 | C08 | H15 | 108.3° | 109.4° |
| C06 | C07 | C03 | 104.3° | 106.6° |
| C07 | C06 | C05 | 107.2° | 106.6° |
| C07 | C06 | H12 | 110.0° | 110.0° |
| C07 | C06 | H13 | 110.0° | 110.0° |
| C06 | C07 | H14 | 111.4° | 110.0° |
| C07 | C03 | C02 | 111.3° | 110.5° |
| C07 | C03 | C04 | 102.4° | 104.2° |
| C07 | C03 | H7 | 110.4° | 110.6° |
| C03 | C07 | H14 | 108.6° | 110.0° |
| C03 | C02 | C15 | 122.2° | 120.0° |
| C02 | C03 | C04 | 109.3° | 110.4° |
| C02 | C03 | H7 | 112.7° | 110.5° |
| C02 | C15 | C18 | 118.4° | 120.2° |
| C02 | C15 | C16 | 122.1° | 120.2° |
| C19 | C18 | C15 | 120.3° | 119.8° |
| C18 | C19 | C20 | 120.3° | 120.2° |
| C19 | C18 | H3 | 119.9° | 120.1° |
| C18 | C19 | H4 | 119.9° | 119.9° |
| C18 | C15 | C16 | 119.5° | 119.7° |
| C15 | C18 | H3 | 119.8° | 120.1° |
| C06 | C05 | C04 | 107.8° | 104.2° |
| C06 | C05 | H10 | 109.9° | 110.5° |
| C06 | C05 | H11 | 109.9° | 110.6° |
| C05 | C06 | H12 | 110.1° | 110.1° |
| C05 | C06 | H13 | 110.1° | 110.0° |
| C03 | C04 | C05 | 105.5° | 102.7° |
| C04 | C03 | H7 | 110.1° | 110.5° |
| C03 | C04 | H8 | 110.4° | 110.8° |
| C03 | C04 | H9 | 110.5° | 110.8° |
| C19 | C20 | C21 | 118.8° | 119.9° |
| C19 | C20 | C17 | 119.8° | 120.3° |
| C20 | C19 | H4 | 119.9° | 119.9° |
| C15 | C16 | C17 | 120.2° | 119.8° |
| C15 | C16 | H1 | 119.9° | 120.1° |
| C05 | C04 | H8 | 110.5° | 110.7° |
| C05 | C04 | H9 | 110.4° | 110.9° |
| C04 | C05 | H10 | 109.9° | 110.5° |
| C04 | C05 | H11 | 109.9° | 110.5° |
| C21 | C20 | C17 | 121.5° | 119.8° |
| C20 | C21 | C22 | 115.0° | 109.4° |
| C20 | C21 | H5 | 108.1° | 109.5° |
| C20 | C21 | H6 | 108.1° | 109.5° |
| C20 | C17 | C16 | 119.9° | 120.2° |
| C20 | C17 | H2 | 120.1° | 119.9° |
| C17 | C16 | H1 | 119.9° | 120.1° |
| C16 | C17 | H2 | 120.0° | 119.9° |
| C21 | C22 | O24 | 119.9° | 120.0° |
| C21 | C22 | O23 | 119.7° | 120.0° |
| C22 | C21 | H5 | 108.1° | 109.5° |
| C22 | C21 | H6 | 108.1° | 109.5° |
| O24 | C22 | O23 | 120.5° | 120.0° |
| C22 | O23 | H18 | 109.5° | 117.0° |
| H5 | C21 | H6 | 109.4° | 109.5° |
| H8 | C04 | H9 | 109.5° | 110.7° |
| H10 | C05 | H11 | 109.5° | 110.4° |
| H12 | C06 | H13 | 109.5° | 110.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O11 | C09 | O10 | C08 | 179.0° | 180.0° |
| O11 | C09 | C08 | C12 | 93.3° | 0.0° |
| O11 | C09 | C08 | C07 | 30.5° | 120.0° |
| O11 | C09 | C08 | H15 | 148.5° | 120.0° |
| O11 | C09 | O10 | H16 | 0.0° | 0.0° |
| O13 | C12 | C08 | C09 | 37.5° | 120.3° |
| O13 | C12 | C08 | O14 | 179.8° | 179.7° |
| O13 | C12 | C08 | C07 | 83.9° | 0.3° |
| O13 | C12 | C08 | H15 | 155.8° | 119.7° |
| O13 | C12 | O14 | H17 | 0.0° | 0.2° |
| O10 | C09 | C08 | C12 | 85.7° | 180.0° |
| O10 | C09 | C08 | C07 | 150.5° | 60.0° |
| O10 | C09 | C08 | H15 | 32.5° | 60.0° |
| C09 | C08 | C12 | C07 | 121.4° | 120.0° |
| C09 | C08 | C12 | H15 | 118.3° | 120.0° |
| C09 | C08 | C12 | O14 | 142.3° | 60.0° |
| C09 | C08 | C07 | H15 | 118.3° | 120.0° |
| C09 | C08 | C07 | C06 | 73.9° | 178.5° |
| C09 | C08 | C07 | C03 | 169.4° | 61.4° |
| C09 | C08 | C07 | H14 | 48.0° | 60.1° |
| C08 | C09 | O10 | H16 | 179.0° | 179.9° |
| O01 | C02 | C03 | C07 | 2.0° | 21.2° |
| O01 | C02 | C03 | C15 | 179.3° | 179.9° |
| O01 | C02 | C15 | C18 | 9.3° | 179.7° |
| O01 | C02 | C03 | C04 | 110.4° | 93.6° |
| O01 | C02 | C15 | C16 | 170.7° | 0.0° |
| O01 | C02 | C03 | H7 | 126.8° | 143.9° |
| C12 | C08 | C07 | H15 | 120.6° | 120.0° |
| C12 | C08 | C07 | C06 | 165.0° | 61.5° |
| C12 | C08 | C07 | C03 | 48.3° | 178.6° |
| C12 | C08 | C07 | H14 | 73.2° | 60.0° |
| C08 | C12 | O14 | H17 | 179.8° | 180.0° |
| O14 | C12 | C08 | C07 | 96.3° | 180.0° |
| O14 | C12 | C08 | H15 | 24.0° | 60.0° |
| C08 | C07 | C06 | C03 | 122.9° | 119.3° |
| C08 | C07 | C06 | H14 | 120.2° | 121.5° |
| C08 | C07 | C03 | H14 | 121.5° | 121.5° |
| C08 | C07 | C03 | C02 | 88.3° | 98.5° |
| C08 | C07 | C06 | C05 | 148.4° | 119.3° |
| C08 | C07 | C03 | C04 | 155.0° | 142.9° |
| C08 | C07 | C03 | H7 | 37.7° | 24.2° |
| C08 | C07 | C06 | H12 | 28.7° | 121.4° |
| C08 | C07 | C06 | H13 | 92.0° | 0.0° |
| C06 | C07 | C03 | H14 | 118.9° | 119.2° |
| C06 | C07 | C03 | C02 | 152.1° | 142.2° |
| C07 | C06 | C05 | H12 | 119.6° | 119.3° |
| C07 | C06 | C05 | H13 | 119.6° | 119.3° |
| C06 | C07 | C03 | C04 | 35.4° | 23.6° |
| C07 | C06 | C05 | C04 | 5.4° | 23.6° |
| C06 | C07 | C03 | H7 | 81.9° | 95.1° |
| C07 | C06 | C05 | H10 | 125.1° | 142.3° |
| C07 | C06 | C05 | H11 | 114.4° | 95.1° |
| C07 | C06 | H12 | H13 | 121.0° | 121.4° |
| C06 | C07 | C08 | H15 | 44.4° | 58.5° |
| C07 | C03 | C02 | C04 | 112.5° | 114.7° |
| C07 | C03 | C02 | H7 | 124.7° | 122.7° |
| C07 | C03 | C02 | C15 | 178.6° | 158.8° |
| C03 | C07 | C06 | C05 | 25.5° | 0.0° |
| C07 | C03 | C04 | H7 | 117.5° | 118.9° |
| C07 | C03 | C04 | C05 | 32.2° | 37.9° |
| C07 | C03 | C04 | H8 | 87.2° | 80.3° |
| C07 | C03 | C04 | H9 | 151.5° | 156.5° |
| C03 | C07 | C06 | H12 | 94.2° | 119.3° |
| C03 | C07 | C06 | H13 | 145.1° | 119.3° |
| C03 | C07 | C08 | H15 | 72.3° | 58.6° |
| C03 | C02 | C15 | C18 | 170.1° | 0.2° |
| C02 | C03 | C04 | H7 | 124.4° | 122.5° |
| C03 | C02 | C15 | C16 | 9.9° | 180.0° |
| C02 | C03 | C04 | C05 | 150.4° | 156.6° |
| C02 | C03 | C04 | H8 | 31.0° | 38.3° |
| C02 | C03 | C04 | H9 | 90.3° | 84.9° |
| C02 | C03 | C07 | H14 | 33.3° | 23.0° |
| C02 | C15 | C18 | C19 | 179.9° | 179.7° |
| C02 | C15 | C18 | C16 | 180.0° | 179.7° |
| C15 | C02 | C03 | C04 | 68.9° | 86.5° |
| C02 | C15 | C16 | C17 | 179.6° | 179.7° |
| C02 | C15 | C16 | H1 | 0.4° | 0.3° |
| C02 | C15 | C18 | H3 | 0.2° | 0.3° |
| C15 | C02 | C03 | H7 | 53.9° | 36.0° |
| C19 | C18 | C15 | H3 | 180.0° | 180.0° |
| C18 | C19 | C20 | H4 | 180.0° | 179.9° |
| C19 | C18 | C15 | C16 | 0.1° | 0.0° |
| C18 | C19 | C20 | C21 | 179.5° | 180.0° |
| C18 | C19 | C20 | C17 | 0.3° | 0.1° |
| C15 | C18 | C19 | C20 | 0.1° | 0.0° |
| C18 | C15 | C16 | C17 | 0.4° | 0.0° |
| C18 | C15 | C16 | H1 | 179.6° | 180.0° |
| C15 | C18 | C19 | H4 | 179.9° | 179.9° |
| C06 | C05 | C04 | C03 | 17.3° | 37.9° |
| C06 | C05 | C04 | H10 | 119.7° | 118.7° |
| C06 | C05 | C04 | H11 | 119.7° | 118.8° |
| C06 | C05 | C04 | H8 | 102.0° | 80.4° |
| C06 | C05 | C04 | H9 | 136.7° | 156.4° |
| C06 | C05 | H10 | H11 | 120.7° | 122.7° |
| C05 | C06 | H12 | H13 | 121.1° | 121.4° |
| C05 | C06 | C07 | H14 | 91.4° | 119.2° |
| C03 | C04 | C05 | H8 | 119.4° | 118.3° |
| C03 | C04 | C05 | H9 | 119.4° | 118.4° |
| C03 | C04 | H8 | H9 | 121.9° | 123.3° |
| C03 | C04 | C05 | H10 | 102.4° | 156.7° |
| C03 | C04 | C05 | H11 | 137.1° | 80.9° |
| C04 | C03 | C07 | H14 | 83.5° | 95.6° |
| C19 | C20 | C21 | C17 | 179.1° | 179.9° |
| C19 | C20 | C17 | C16 | 0.5° | 0.1° |
| C19 | C20 | C21 | C22 | 134.4° | 90.0° |
| C19 | C20 | C17 | H2 | 179.5° | 180.0° |
| C20 | C19 | C18 | H3 | 179.9° | 179.9° |
| C19 | C20 | C21 | H5 | 104.8° | 150.0° |
| C19 | C20 | C21 | H6 | 13.6° | 29.9° |
| C15 | C16 | C17 | C20 | 0.6° | 0.0° |
| C15 | C16 | C17 | H1 | 180.0° | 180.0° |
| C15 | C16 | C17 | H2 | 179.4° | 180.0° |
| C16 | C15 | C18 | H3 | 179.9° | 180.0° |
| C05 | C04 | C03 | H7 | 85.3° | 80.9° |
| C05 | C04 | H8 | H9 | 121.8° | 123.4° |
| C04 | C05 | H10 | H11 | 120.8° | 122.5° |
| C04 | C05 | C06 | H12 | 114.3° | 95.7° |
| C04 | C05 | C06 | H13 | 125.0° | 142.9° |
| C21 | C20 | C17 | C16 | 179.7° | 180.0° |
| C20 | C21 | C22 | H5 | 120.8° | 120.0° |
| C20 | C21 | C22 | H6 | 120.8° | 120.0° |
| C20 | C21 | C22 | O24 | 71.6° | 0.0° |
| C20 | C21 | C22 | O23 | 108.8° | 180.0° |
| C21 | C20 | C17 | H2 | 0.3° | 0.0° |
| C21 | C20 | C19 | H4 | 0.6° | 0.1° |
| C20 | C21 | H5 | H6 | 117.5° | 120.0° |
| C20 | C17 | C16 | H2 | 180.0° | 180.0° |
| C17 | C20 | C21 | C22 | 46.5° | 90.0° |
| C20 | C17 | C16 | H1 | 179.4° | 179.9° |
| C17 | C20 | C19 | H4 | 179.7° | 180.0° |
| C17 | C20 | C21 | H5 | 74.4° | 30.0° |
| C17 | C20 | C21 | H6 | 167.3° | 150.0° |
| C21 | C22 | O24 | O23 | 179.7° | 179.9° |
| C22 | C21 | H5 | H6 | 117.5° | 120.0° |
| C21 | C22 | O23 | H18 | 179.6° | 180.0° |
| O24 | C22 | C21 | H5 | 167.6° | 120.0° |
| O24 | C22 | C21 | H6 | 49.2° | 120.0° |
| O24 | C22 | O23 | H18 | 0.0° | 0.1° |
| O23 | C22 | C21 | H5 | 12.1° | 60.1° |
| O23 | C22 | C21 | H6 | 130.4° | 60.0° |
| H1 | C16 | C17 | H2 | 0.6° | 0.0° |
| H3 | C18 | C19 | H4 | 0.1° | 0.0° |
| H7 | C03 | C04 | H8 | 155.3° | 160.8° |
| H7 | C03 | C04 | H9 | 34.1° | 37.6° |
| H7 | C03 | C07 | H14 | 159.3° | 145.6° |
| H8 | C04 | C05 | H10 | 138.2° | 38.3° |
| H8 | C04 | C05 | H11 | 17.7° | 160.8° |
| H9 | C04 | C05 | H10 | 17.0° | 84.9° |
| H9 | C04 | C05 | H11 | 103.6° | 37.5° |
| H10 | C05 | C06 | H12 | 5.5° | 23.0° |
| H10 | C05 | C06 | H13 | 115.3° | 98.4° |
| H11 | C05 | C06 | H12 | 126.0° | 145.6° |
| H11 | C05 | C06 | H13 | 5.2° | 24.2° |
| H12 | C06 | C07 | H14 | 148.9° | 0.1° |
| H13 | C06 | C07 | H14 | 28.2° | 121.5° |
| H14 | C07 | C08 | H15 | 166.2° | 180.0° |
