970
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.52Å | |
| C03 | C02 | doub | 1.31Å | 1.32Å | |
| C02 | C04 | sing | 1.51Å | 1.52Å | |
| C04 | O08 | sing | 1.44Å | 1.44Å | |
| C04 | C05 | sing | 1.55Å | 1.49Å | |
| O08 | C07 | sing | 1.35Å | 1.47Å | |
| C05 | C06 | sing | 1.50Å | 1.48Å | |
| C07 | C06 | doub | 1.40Å | 1.38Å | Aromatic |
| C07 | C09 | sing | 1.40Å | 1.43Å | Aromatic |
| C06 | C12 | sing | 1.38Å | 1.44Å | Aromatic |
| C09 | C10 | doub | 1.37Å | 1.39Å | Aromatic |
| C12 | O13 | sing | 1.34Å | 1.51Å | |
| C12 | C11 | doub | 1.41Å | 1.38Å | Aromatic |
| O13 | C14 | sing | 1.43Å | 1.50Å | |
| C14 | C15 | sing | 1.54Å | 1.53Å | |
| C14 | C23 | sing | 1.54Å | 1.44Å | |
| C15 | O16 | sing | 1.43Å | 1.48Å | |
| C10 | C11 | sing | 1.40Å | 1.43Å | Aromatic |
| C11 | C24 | sing | 1.47Å | 1.46Å | |
| C23 | C24 | sing | 1.51Å | 1.47Å | |
| C23 | C22 | sing | 1.50Å | 1.50Å | |
| O16 | C17 | sing | 1.36Å | 1.52Å | |
| C24 | O25 | doub | 1.21Å | 1.18Å | |
| C22 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.42Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.41Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
| C19 | O28 | sing | 1.36Å | 1.40Å | |
| C20 | O26 | sing | 1.36Å | 1.40Å | |
| O28 | C29 | sing | 1.43Å | 1.40Å | |
| O26 | C27 | sing | 1.43Å | 1.40Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C21 | H4 | sing | 1.08Å | 1.08Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C03 | H8 | sing | 1.08Å | 1.08Å | |
| C03 | H9 | sing | 1.08Å | 1.08Å | |
| C04 | H10 | sing | 1.09Å | 1.10Å | |
| C05 | H11 | sing | 1.09Å | 1.10Å | |
| C05 | H12 | sing | 1.09Å | 1.10Å | |
| C09 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C23 | H16 | sing | 1.09Å | 1.10Å | |
| C27 | H17 | sing | 1.09Å | 1.10Å | |
| C27 | H18 | sing | 1.09Å | 1.10Å | |
| C27 | H19 | sing | 1.09Å | 1.10Å | |
| C29 | H20 | sing | 1.09Å | 1.10Å | |
| C29 | H21 | sing | 1.09Å | 1.10Å | |
| C29 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 119.7° | 120.0° |
| C01 | C02 | C04 | 120.6° | 120.0° |
| C02 | C01 | H5 | 109.5° | 109.4° |
| C02 | C01 | H6 | 109.5° | 109.5° |
| C02 | C01 | H7 | 109.5° | 109.5° |
| C03 | C02 | C04 | 119.7° | 120.0° |
| C02 | C03 | H8 | 120.0° | 120.0° |
| C02 | C03 | H9 | 120.0° | 120.0° |
| C02 | C04 | O08 | 109.8° | 110.7° |
| C02 | C04 | C05 | 108.7° | 110.7° |
| C02 | C04 | H10 | 110.0° | 110.6° |
| O08 | C04 | C05 | 106.6° | 103.1° |
| C04 | O08 | C07 | 107.1° | 109.4° |
| O08 | C04 | H10 | 111.2° | 110.7° |
| C04 | C05 | C06 | 106.4° | 101.9° |
| C05 | C04 | H10 | 110.4° | 110.8° |
| C04 | C05 | H11 | 110.2° | 110.9° |
| C04 | C05 | H12 | 110.2° | 111.0° |
| O08 | C07 | C06 | 110.1° | 111.3° |
| O08 | C07 | C09 | 129.1° | 128.2° |
| C05 | C06 | C07 | 108.2° | 107.2° |
| C05 | C06 | C12 | 132.4° | 130.7° |
| C06 | C05 | H11 | 110.3° | 111.0° |
| C06 | C05 | H12 | 110.2° | 111.0° |
| C06 | C07 | C09 | 120.9° | 120.5° |
| C07 | C06 | C12 | 119.4° | 122.1° |
| C07 | C09 | C10 | 119.5° | 117.9° |
| C07 | C09 | H13 | 120.2° | 121.1° |
| C06 | C12 | O13 | 121.0° | 121.8° |
| C06 | C12 | C11 | 120.1° | 116.7° |
| C09 | C10 | C11 | 119.9° | 121.7° |
| C09 | C10 | H1 | 120.1° | 119.1° |
| C10 | C09 | H13 | 120.2° | 121.1° |
| O13 | C12 | C11 | 118.9° | 121.5° |
| C12 | O13 | C14 | 111.2° | 119.9° |
| C12 | C11 | C10 | 120.3° | 121.1° |
| C12 | C11 | C24 | 120.3° | 118.1° |
| O13 | C14 | C15 | 101.4° | 107.8° |
| O13 | C14 | C23 | 113.1° | 109.4° |
| O13 | C14 | H14 | 109.4° | 110.7° |
| C15 | C14 | C23 | 113.1° | 107.0° |
| C14 | C15 | O16 | 111.8° | 107.9° |
| C14 | C15 | H2 | 108.9° | 109.7° |
| C14 | C15 | H3 | 108.9° | 109.7° |
| C15 | C14 | H14 | 109.1° | 110.7° |
| C14 | C23 | C24 | 112.4° | 108.9° |
| C14 | C23 | C22 | 114.4° | 109.4° |
| C23 | C14 | H14 | 110.3° | 111.2° |
| C14 | C23 | H16 | 107.6° | 109.5° |
| C15 | O16 | C17 | 112.1° | 118.3° |
| O16 | C15 | H2 | 108.9° | 109.8° |
| O16 | C15 | H3 | 108.9° | 109.8° |
| C10 | C11 | C24 | 119.4° | 120.8° |
| C11 | C10 | H1 | 120.1° | 119.2° |
| C11 | C24 | C23 | 120.1° | 117.2° |
| C11 | C24 | O25 | 118.8° | 121.4° |
| C24 | C23 | C22 | 107.9° | 109.7° |
| C23 | C24 | O25 | 121.1° | 121.4° |
| C24 | C23 | H16 | 107.2° | 109.7° |
| C23 | C22 | C17 | 120.9° | 120.9° |
| C23 | C22 | C21 | 120.5° | 119.1° |
| C22 | C23 | H16 | 106.9° | 109.6° |
| O16 | C17 | C22 | 121.8° | 121.8° |
| O16 | C17 | C18 | 117.6° | 118.4° |
| C17 | C22 | C21 | 118.6° | 120.0° |
| C22 | C17 | C18 | 120.6° | 119.8° |
| C22 | C21 | C20 | 121.1° | 120.3° |
| C22 | C21 | H4 | 119.5° | 119.9° |
| C17 | C18 | C19 | 120.1° | 120.3° |
| C17 | C18 | H15 | 120.0° | 119.9° |
| C18 | C19 | C20 | 120.1° | 119.8° |
| C18 | C19 | O28 | 120.5° | 120.1° |
| C19 | C18 | H15 | 120.0° | 119.9° |
| C21 | C20 | C19 | 119.7° | 119.8° |
| C21 | C20 | O26 | 120.7° | 120.1° |
| C20 | C21 | H4 | 119.5° | 119.8° |
| C20 | C19 | O28 | 119.4° | 120.1° |
| C19 | C20 | O26 | 119.6° | 120.1° |
| C19 | O28 | C29 | 112.7° | 117.0° |
| C20 | O26 | C27 | 114.6° | 117.0° |
| O28 | C29 | H20 | 109.5° | 109.5° |
| O28 | C29 | H21 | 109.5° | 109.5° |
| O28 | C29 | H22 | 109.5° | 109.5° |
| O26 | C27 | H17 | 109.5° | 109.5° |
| O26 | C27 | H18 | 109.4° | 109.5° |
| O26 | C27 | H19 | 109.5° | 109.5° |
| H2 | C15 | H3 | 109.5° | 109.9° |
| H5 | C01 | H6 | 109.5° | 109.5° |
| H5 | C01 | H7 | 109.4° | 109.4° |
| H6 | C01 | H7 | 109.5° | 109.5° |
| H8 | C03 | H9 | 120.0° | 120.1° |
| H11 | C05 | H12 | 109.5° | 110.8° |
| H17 | C27 | H18 | 109.5° | 109.5° |
| H17 | C27 | H19 | 109.5° | 109.5° |
| H18 | C27 | H19 | 109.5° | 109.4° |
| H20 | C29 | H21 | 109.4° | 109.5° |
| H20 | C29 | H22 | 109.5° | 109.5° |
| H21 | C29 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | C04 | 179.5° | 180.0° |
| C01 | C02 | C04 | O08 | 115.9° | 53.5° |
| C01 | C02 | C04 | C05 | 127.8° | 60.1° |
| C02 | C01 | H5 | H6 | 120.0° | 120.0° |
| C02 | C01 | H5 | H7 | 120.0° | 120.0° |
| C02 | C01 | H6 | H7 | 120.0° | 120.0° |
| C01 | C02 | C03 | H8 | 179.5° | 180.0° |
| C01 | C02 | C03 | H9 | 0.5° | 0.0° |
| C01 | C02 | C04 | H10 | 6.8° | 176.7° |
| C03 | C02 | C04 | O08 | 64.6° | 126.5° |
| C03 | C02 | C04 | C05 | 51.7° | 119.9° |
| C03 | C02 | C01 | H5 | 180.0° | 120.0° |
| C03 | C02 | C01 | H6 | 60.0° | 0.0° |
| C03 | C02 | C01 | H7 | 60.0° | 120.1° |
| C02 | C03 | H8 | H9 | 180.0° | 180.0° |
| C03 | C02 | C04 | H10 | 172.7° | 3.3° |
| C02 | C04 | O08 | C05 | 117.6° | 118.4° |
| C02 | C04 | O08 | H10 | 122.0° | 123.1° |
| C02 | C04 | C05 | H10 | 120.7° | 123.1° |
| C02 | C04 | O08 | C07 | 105.0° | 145.1° |
| C02 | C04 | C05 | C06 | 105.5° | 142.8° |
| C04 | C02 | C01 | H5 | 0.5° | 60.0° |
| C04 | C02 | C01 | H6 | 120.5° | 180.0° |
| C04 | C02 | C01 | H7 | 119.5° | 59.9° |
| C04 | C02 | C03 | H8 | 0.0° | 0.0° |
| C04 | C02 | C03 | H9 | 180.0° | 180.0° |
| C02 | C04 | C05 | H11 | 135.0° | 99.1° |
| C02 | C04 | C05 | H12 | 14.0° | 24.6° |
| O08 | C04 | C05 | H10 | 121.0° | 118.5° |
| O08 | C04 | C05 | C06 | 12.8° | 24.3° |
| C04 | O08 | C07 | C06 | 7.9° | 18.3° |
| C04 | O08 | C07 | C09 | 171.9° | 161.3° |
| O08 | C04 | C05 | H11 | 106.7° | 142.5° |
| O08 | C04 | C05 | H12 | 132.3° | 93.8° |
| C05 | C04 | O08 | C07 | 12.6° | 26.7° |
| C04 | C05 | C06 | H11 | 119.5° | 118.2° |
| C04 | C05 | C06 | H12 | 119.5° | 118.2° |
| C04 | C05 | C06 | C07 | 8.1° | 14.8° |
| C04 | C05 | C06 | C12 | 172.4° | 164.8° |
| C04 | C05 | H11 | H12 | 121.4° | 123.7° |
| O08 | C07 | C06 | C05 | 0.3° | 1.0° |
| O08 | C07 | C06 | C09 | 179.8° | 179.6° |
| O08 | C07 | C06 | C12 | 179.9° | 179.3° |
| O08 | C07 | C09 | C10 | 180.0° | 179.6° |
| C07 | O08 | C04 | H10 | 133.1° | 91.8° |
| O08 | C07 | C09 | H13 | 0.0° | 0.4° |
| C05 | C06 | C07 | C12 | 179.6° | 179.7° |
| C05 | C06 | C07 | C09 | 179.8° | 178.6° |
| C05 | C06 | C12 | O13 | 0.4° | 0.2° |
| C05 | C06 | C12 | C11 | 179.6° | 179.2° |
| C06 | C05 | C04 | H10 | 133.8° | 94.1° |
| C06 | C05 | H11 | H12 | 121.4° | 123.7° |
| C06 | C07 | C09 | C10 | 0.2° | 0.9° |
| C07 | C06 | C12 | O13 | 179.9° | 179.3° |
| C07 | C06 | C12 | C11 | 0.1° | 0.4° |
| C07 | C06 | C05 | H11 | 111.4° | 133.0° |
| C07 | C06 | C05 | H12 | 127.6° | 103.4° |
| C06 | C07 | C09 | H13 | 179.9° | 179.1° |
| C09 | C07 | C06 | C12 | 0.2° | 1.1° |
| C07 | C09 | C10 | H13 | 180.0° | 180.0° |
| C07 | C09 | C10 | C11 | 0.1° | 0.1° |
| C07 | C09 | C10 | H1 | 179.9° | 179.7° |
| C06 | C12 | O13 | C11 | 180.0° | 178.9° |
| C06 | C12 | O13 | C14 | 151.7° | 159.1° |
| C06 | C12 | C11 | C10 | 0.2° | 0.4° |
| C06 | C12 | C11 | C24 | 179.5° | 179.4° |
| C12 | C06 | C05 | H11 | 68.1° | 46.6° |
| C12 | C06 | C05 | H12 | 52.9° | 77.0° |
| C09 | C10 | C11 | C12 | 0.2° | 0.6° |
| C09 | C10 | C11 | H1 | 180.0° | 179.7° |
| C09 | C10 | C11 | C24 | 179.6° | 179.2° |
| C12 | O13 | C14 | C15 | 176.3° | 165.4° |
| C12 | O13 | C14 | C23 | 54.9° | 49.3° |
| O13 | C12 | C11 | C10 | 179.8° | 178.5° |
| O13 | C12 | C11 | C24 | 0.5° | 1.7° |
| C12 | O13 | C14 | H14 | 68.5° | 73.5° |
| C11 | C12 | O13 | C14 | 28.2° | 22.0° |
| C12 | C11 | C10 | C24 | 179.3° | 179.8° |
| C12 | C11 | C24 | C23 | 2.9° | 12.2° |
| C12 | C11 | C24 | O25 | 179.5° | 167.8° |
| C12 | C11 | C10 | H1 | 179.8° | 179.7° |
| O13 | C14 | C15 | C23 | 121.5° | 117.6° |
| O13 | C14 | C15 | H14 | 115.4° | 121.1° |
| O13 | C14 | C23 | H14 | 122.9° | 122.6° |
| O13 | C14 | C15 | O16 | 61.4° | 51.4° |
| O13 | C14 | C23 | C24 | 51.9° | 55.0° |
| O13 | C14 | C23 | C22 | 71.7° | 64.9° |
| O13 | C14 | C15 | H2 | 59.0° | 68.2° |
| O13 | C14 | C15 | H3 | 178.3° | 171.0° |
| O13 | C14 | C23 | H16 | 169.7° | 174.9° |
| C15 | C14 | C23 | H14 | 122.5° | 120.9° |
| C14 | C15 | O16 | H2 | 120.3° | 119.5° |
| C14 | C15 | O16 | H3 | 120.4° | 119.5° |
| C15 | C14 | C23 | C24 | 166.5° | 171.5° |
| C15 | C14 | C23 | C22 | 43.0° | 51.6° |
| C14 | C15 | O16 | C17 | 44.4° | 48.3° |
| C14 | C15 | H2 | H3 | 119.0° | 120.7° |
| C15 | C14 | C23 | H16 | 75.6° | 68.6° |
| C23 | C14 | C15 | O16 | 60.1° | 66.2° |
| C14 | C23 | C24 | C11 | 23.0° | 38.5° |
| C14 | C23 | C24 | C22 | 127.1° | 119.7° |
| C14 | C23 | C24 | H16 | 118.1° | 119.8° |
| C14 | C23 | C22 | H16 | 119.0° | 120.1° |
| C14 | C23 | C24 | O25 | 154.5° | 141.5° |
| C14 | C23 | C22 | C17 | 14.3° | 20.6° |
| C14 | C23 | C22 | C21 | 167.0° | 159.5° |
| C23 | C14 | C15 | H2 | 179.5° | 174.2° |
| C23 | C14 | C15 | H3 | 60.2° | 53.4° |
| C15 | O16 | C17 | C22 | 16.8° | 15.3° |
| C15 | O16 | C17 | C18 | 163.5° | 165.0° |
| O16 | C15 | H2 | H3 | 118.9° | 120.9° |
| O16 | C15 | C14 | H14 | 176.7° | 172.5° |
| C10 | C11 | C24 | C23 | 176.4° | 167.9° |
| C10 | C11 | C24 | O25 | 1.1° | 12.0° |
| C11 | C10 | C09 | H13 | 179.9° | 179.9° |
| C11 | C24 | C23 | O25 | 177.5° | 180.0° |
| C11 | C24 | C23 | C22 | 104.1° | 81.2° |
| C24 | C11 | C10 | H1 | 0.4° | 0.5° |
| C11 | C24 | C23 | H16 | 141.0° | 158.3° |
| C24 | C23 | C22 | H16 | 115.0° | 120.5° |
| C24 | C23 | C22 | C17 | 140.2° | 140.0° |
| C24 | C23 | C22 | C21 | 41.1° | 40.1° |
| C24 | C23 | C14 | H14 | 71.0° | 67.6° |
| C23 | C22 | C17 | O16 | 0.7° | 0.4° |
| C22 | C23 | C24 | O25 | 78.4° | 98.8° |
| C23 | C22 | C17 | C21 | 178.7° | 179.9° |
| C23 | C22 | C17 | C18 | 179.6° | 179.8° |
| C23 | C22 | C21 | C20 | 179.6° | 180.0° |
| C23 | C22 | C21 | H4 | 0.4° | 0.1° |
| C22 | C23 | C14 | H14 | 165.4° | 172.5° |
| O16 | C17 | C22 | C18 | 179.7° | 179.7° |
| O16 | C17 | C22 | C21 | 179.5° | 179.6° |
| O16 | C17 | C18 | C19 | 179.8° | 179.6° |
| C17 | O16 | C15 | H2 | 164.8° | 167.8° |
| C17 | O16 | C15 | H3 | 75.9° | 71.2° |
| O16 | C17 | C18 | H15 | 0.1° | 0.4° |
| O25 | C24 | C23 | H16 | 36.4° | 21.7° |
| C22 | C17 | C18 | C19 | 0.4° | 0.1° |
| C17 | C22 | C21 | C20 | 0.9° | 0.0° |
| C17 | C22 | C21 | H4 | 179.1° | 180.0° |
| C22 | C17 | C18 | H15 | 179.6° | 179.9° |
| C17 | C22 | C23 | H16 | 104.7° | 99.5° |
| C21 | C22 | C17 | C18 | 0.8° | 0.1° |
| C22 | C21 | C20 | H4 | 180.0° | 179.9° |
| C22 | C21 | C20 | C19 | 0.5° | 0.1° |
| C22 | C21 | C20 | O26 | 179.4° | 180.0° |
| C21 | C22 | C23 | H16 | 74.0° | 80.4° |
| C17 | C18 | C19 | H15 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.1° | 0.0° |
| C17 | C18 | C19 | O28 | 179.8° | 180.0° |
| C18 | C19 | C20 | C21 | 0.1° | 0.1° |
| C18 | C19 | C20 | O28 | 179.7° | 180.0° |
| C18 | C19 | C20 | O26 | 179.9° | 180.0° |
| C18 | C19 | O28 | C29 | 89.1° | 0.0° |
| C21 | C20 | C19 | O26 | 180.0° | 179.9° |
| C21 | C20 | C19 | O28 | 179.8° | 179.9° |
| C21 | C20 | O26 | C27 | 42.0° | 0.1° |
| C20 | C19 | O28 | C29 | 90.6° | 180.0° |
| C19 | C20 | O26 | C27 | 138.0° | 180.0° |
| C19 | C20 | C21 | H4 | 179.5° | 179.9° |
| C20 | C19 | C18 | H15 | 179.9° | 180.0° |
| O28 | C19 | C20 | O26 | 0.2° | 0.0° |
| O28 | C19 | C18 | H15 | 0.3° | 0.0° |
| C19 | O28 | C29 | H20 | 180.0° | 60.0° |
| C19 | O28 | C29 | H21 | 60.0° | 60.0° |
| C19 | O28 | C29 | H22 | 60.0° | 180.0° |
| O26 | C20 | C21 | H4 | 0.6° | 0.0° |
| C20 | O26 | C27 | H17 | 180.0° | 180.0° |
| C20 | O26 | C27 | H18 | 60.0° | 60.0° |
| C20 | O26 | C27 | H19 | 60.0° | 59.9° |
| O28 | C29 | H20 | H21 | 120.0° | 120.0° |
| O28 | C29 | H20 | H22 | 120.0° | 120.0° |
| O28 | C29 | H21 | H22 | 120.0° | 120.0° |
| O26 | C27 | H17 | H18 | 120.0° | 120.0° |
| O26 | C27 | H17 | H19 | 120.0° | 120.0° |
| O26 | C27 | H18 | H19 | 120.0° | 120.0° |
| H1 | C10 | C09 | H13 | 0.1° | 0.3° |
| H2 | C15 | C14 | H14 | 56.4° | 52.9° |
| H3 | C15 | C14 | H14 | 62.9° | 67.9° |
| H5 | C01 | H6 | H7 | 120.0° | 120.0° |
| H10 | C04 | C05 | H11 | 14.3° | 24.0° |
| H10 | C04 | C05 | H12 | 106.7° | 147.7° |
| H14 | C14 | C23 | H16 | 46.8° | 52.4° |
| H17 | C27 | H18 | H19 | 120.0° | 120.0° |
| H20 | C29 | H21 | H22 | 120.0° | 120.0° |
