A1J0B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C4 | sing | 1.43Å | 1.47Å | |
| C6 | O6 | sing | 1.43Å | 1.41Å | |
| C6 | C5 | sing | 1.53Å | 1.50Å | |
| O5 | C5 | sing | 1.43Å | 1.48Å | |
| O5 | C1 | sing | 1.43Å | 1.48Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C4 | C3 | sing | 1.53Å | 1.47Å | |
| O3 | C3 | sing | 1.45Å | 1.48Å | |
| O3 | C05 | sing | 1.35Å | 1.42Å | |
| O1 | C1 | sing | 1.43Å | 1.39Å | |
| O1 | C21 | sing | 1.36Å | 1.42Å | |
| C26 | O25 | sing | 1.43Å | 1.41Å | |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C06 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | C09 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C2 | O2 | sing | 1.43Å | 1.44Å | |
| C22 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C28 | sing | 1.39Å | 1.40Å | Aromatic |
| C23 | C24 | doub | 1.39Å | 1.39Å | Aromatic |
| C28 | C27 | doub | 1.38Å | 1.40Å | Aromatic |
| C05 | C06 | sing | 1.48Å | 1.53Å | |
| C05 | O12 | doub | 1.21Å | 1.18Å | |
| C06 | C07 | doub | 1.40Å | 1.40Å | Aromatic |
| C24 | C27 | sing | 1.39Å | 1.39Å | Aromatic |
| C24 | O25 | sing | 1.36Å | 1.41Å | |
| C09 | C08 | doub | 1.38Å | 1.39Å | Aromatic |
| C07 | C08 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C22 | H10 | sing | 1.08Å | 1.08Å | |
| C26 | H11 | sing | 1.09Å | 1.10Å | |
| C26 | H6 | sing | 1.09Å | 1.10Å | |
| C26 | H7 | sing | 1.09Å | 1.10Å | |
| C28 | H8 | sing | 1.08Å | 1.08Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C07 | H12 | sing | 1.08Å | 1.08Å | |
| C08 | H13 | sing | 1.08Å | 1.08Å | |
| C09 | H14 | sing | 1.08Å | 1.08Å | |
| C11 | H15 | sing | 1.08Å | 1.08Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C23 | H21 | sing | 1.08Å | 1.08Å | |
| C27 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C4 | C5 | 110.3° | 109.5° |
| O4 | C4 | C3 | 109.9° | 109.5° |
| O4 | C4 | H4 | 107.9° | 109.6° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| O6 | C6 | C5 | 108.5° | 109.5° |
| O6 | C6 | H61 | 109.7° | 109.5° |
| O6 | C6 | H62 | 109.7° | 109.5° |
| C6 | O6 | HO6 | 109.5° | 114.0° |
| C6 | C5 | O5 | 110.5° | 109.5° |
| C6 | C5 | C4 | 111.0° | 109.5° |
| C6 | C5 | H5 | 108.6° | 109.5° |
| C5 | C6 | H61 | 109.7° | 109.5° |
| C5 | C6 | H62 | 109.7° | 109.4° |
| C5 | O5 | C1 | 107.1° | 114.1° |
| O5 | C5 | C4 | 109.7° | 109.4° |
| O5 | C5 | H5 | 108.8° | 109.5° |
| O5 | C1 | O1 | 110.0° | 109.4° |
| O5 | C1 | C2 | 111.4° | 109.4° |
| O5 | C1 | H1 | 108.7° | 109.5° |
| C5 | C4 | C3 | 113.4° | 109.2° |
| C5 | C4 | H4 | 107.2° | 109.5° |
| C4 | C5 | H5 | 108.2° | 109.5° |
| C4 | C3 | O3 | 105.9° | 109.6° |
| C4 | C3 | C2 | 111.2° | 109.0° |
| C3 | C4 | H4 | 108.0° | 109.5° |
| C4 | C3 | H3 | 108.7° | 109.6° |
| C3 | O3 | C05 | 119.3° | 117.0° |
| O3 | C3 | C2 | 114.2° | 109.5° |
| O3 | C3 | H3 | 108.6° | 109.6° |
| O3 | C05 | C06 | 120.6° | 120.0° |
| O3 | C05 | O12 | 122.3° | 120.0° |
| C1 | O1 | C21 | 119.0° | 117.0° |
| O1 | C1 | C2 | 108.9° | 109.5° |
| O1 | C1 | H1 | 109.9° | 109.5° |
| O1 | C21 | C22 | 115.9° | 120.0° |
| O1 | C21 | C28 | 125.8° | 120.0° |
| C26 | O25 | C24 | 114.8° | 117.0° |
| O25 | C26 | H11 | 109.5° | 109.4° |
| O25 | C26 | H6 | 109.5° | 109.5° |
| O25 | C26 | H7 | 109.5° | 109.5° |
| C10 | C11 | C06 | 119.7° | 119.9° |
| C11 | C10 | C09 | 120.1° | 120.1° |
| C11 | C10 | H9 | 119.9° | 119.9° |
| C10 | C11 | H15 | 120.1° | 120.1° |
| C11 | C06 | C05 | 119.7° | 120.2° |
| C11 | C06 | C07 | 120.1° | 119.7° |
| C06 | C11 | H15 | 120.1° | 120.0° |
| C10 | C09 | C08 | 120.4° | 120.3° |
| C09 | C10 | H9 | 120.0° | 120.0° |
| C10 | C09 | H14 | 119.8° | 119.8° |
| C1 | C2 | C3 | 114.3° | 109.1° |
| C1 | C2 | O2 | 105.9° | 109.5° |
| C1 | C2 | H2 | 108.4° | 109.6° |
| C2 | C1 | H1 | 107.9° | 109.5° |
| C3 | C2 | O2 | 109.4° | 109.5° |
| C3 | C2 | H2 | 108.8° | 109.6° |
| C2 | C3 | H3 | 108.2° | 109.6° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| O2 | C2 | H2 | 109.9° | 109.5° |
| C21 | C22 | C23 | 121.4° | 120.0° |
| C22 | C21 | C28 | 118.3° | 120.0° |
| C21 | C22 | H10 | 119.3° | 120.0° |
| C22 | C23 | C24 | 120.3° | 120.0° |
| C23 | C22 | H10 | 119.3° | 120.0° |
| C22 | C23 | H21 | 119.8° | 120.0° |
| C21 | C28 | C27 | 120.3° | 120.0° |
| C21 | C28 | H8 | 119.8° | 120.0° |
| C23 | C24 | C27 | 119.3° | 120.0° |
| C23 | C24 | O25 | 120.0° | 120.0° |
| C24 | C23 | H21 | 119.9° | 120.0° |
| C28 | C27 | C24 | 120.4° | 119.9° |
| C27 | C28 | H8 | 119.9° | 120.0° |
| C28 | C27 | H22 | 119.8° | 120.0° |
| C06 | C05 | O12 | 117.1° | 120.0° |
| C05 | C06 | C07 | 120.1° | 120.2° |
| C06 | C07 | C08 | 119.9° | 119.9° |
| C06 | C07 | H12 | 120.1° | 120.0° |
| C27 | C24 | O25 | 120.8° | 120.0° |
| C24 | C27 | H22 | 119.8° | 120.0° |
| C09 | C08 | C07 | 119.8° | 120.1° |
| C09 | C08 | H13 | 120.1° | 119.9° |
| C08 | C09 | H14 | 119.8° | 119.8° |
| C08 | C07 | H12 | 120.0° | 120.1° |
| C07 | C08 | H13 | 120.1° | 119.9° |
| H11 | C26 | H6 | 109.5° | 109.5° |
| H11 | C26 | H7 | 109.5° | 109.5° |
| H6 | C26 | H7 | 109.4° | 109.5° |
| H61 | C6 | H62 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C4 | C5 | C6 | 58.6° | 57.7° |
| O4 | C4 | C5 | O5 | 63.7° | 62.3° |
| O4 | C4 | C5 | C3 | 123.7° | 119.9° |
| O4 | C4 | C5 | H4 | 117.2° | 120.2° |
| O4 | C4 | C3 | H4 | 117.5° | 120.2° |
| O4 | C4 | C3 | O3 | 48.8° | 57.0° |
| O4 | C4 | C3 | C2 | 75.8° | 62.9° |
| O4 | C4 | C5 | H5 | 177.7° | 177.7° |
| O4 | C4 | C3 | H3 | 165.2° | 177.2° |
| O6 | C6 | C5 | H61 | 119.8° | 120.1° |
| O6 | C6 | C5 | H62 | 119.8° | 120.0° |
| O6 | C6 | C5 | O5 | 58.0° | 65.0° |
| O6 | C6 | C5 | C4 | 179.9° | 175.0° |
| O6 | C6 | C5 | H5 | 61.3° | 55.0° |
| O6 | C6 | H61 | H62 | 120.5° | 120.0° |
| C6 | C5 | O5 | C4 | 122.7° | 120.0° |
| C6 | C5 | O5 | H5 | 119.2° | 120.0° |
| C6 | C5 | O5 | C1 | 173.2° | 178.9° |
| C6 | C5 | C4 | H5 | 119.1° | 120.0° |
| C6 | C5 | C4 | C3 | 177.6° | 177.6° |
| C6 | C5 | C4 | H4 | 58.6° | 62.5° |
| C5 | C6 | H61 | H62 | 120.5° | 120.0° |
| C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
| O5 | C5 | C4 | H5 | 118.6° | 120.0° |
| O5 | C5 | C4 | C3 | 60.0° | 57.6° |
| C5 | O5 | C1 | O1 | 178.8° | 178.8° |
| C5 | O5 | C1 | C2 | 60.4° | 61.2° |
| O5 | C5 | C4 | H4 | 179.0° | 177.5° |
| O5 | C5 | C6 | H61 | 61.8° | 174.9° |
| O5 | C5 | C6 | H62 | 177.8° | 54.9° |
| C5 | O5 | C1 | H1 | 58.3° | 58.8° |
| C1 | O5 | C5 | C4 | 64.2° | 61.2° |
| O5 | C1 | O1 | C2 | 122.3° | 119.9° |
| O5 | C1 | O1 | H1 | 119.7° | 120.0° |
| O5 | C1 | O1 | C21 | 74.5° | 65.0° |
| O5 | C1 | C2 | H1 | 119.2° | 120.0° |
| O5 | C1 | C2 | C3 | 51.5° | 57.7° |
| O5 | C1 | C2 | O2 | 172.1° | 177.5° |
| C1 | O5 | C5 | H5 | 54.0° | 58.8° |
| O5 | C1 | C2 | H2 | 70.0° | 62.3° |
| C5 | C4 | C3 | H4 | 118.6° | 119.9° |
| C5 | C4 | C3 | O3 | 172.7° | 176.9° |
| C5 | C4 | C3 | C2 | 48.2° | 57.0° |
| C5 | C4 | C3 | H3 | 70.8° | 62.9° |
| C5 | C4 | O4 | HO4 | 180.0° | 60.0° |
| C4 | C5 | C6 | H61 | 60.1° | 55.0° |
| C4 | C5 | C6 | H62 | 60.3° | 65.0° |
| C4 | C3 | O3 | C2 | 122.6° | 119.6° |
| C4 | C3 | O3 | H3 | 116.6° | 120.2° |
| C4 | C3 | O3 | C05 | 107.7° | 150.0° |
| C4 | C3 | C2 | C1 | 44.1° | 57.0° |
| C4 | C3 | C2 | H3 | 119.3° | 119.9° |
| C4 | C3 | C2 | O2 | 162.6° | 176.9° |
| C3 | C4 | C5 | H5 | 58.6° | 62.4° |
| C4 | C3 | C2 | H2 | 77.3° | 63.0° |
| C3 | C4 | O4 | HO4 | 54.3° | 179.7° |
| O3 | C3 | C2 | C1 | 163.8° | 176.9° |
| O3 | C3 | C2 | H3 | 121.0° | 120.2° |
| O3 | C3 | C2 | O2 | 77.6° | 63.3° |
| C3 | O3 | C05 | C06 | 152.4° | 180.0° |
| C3 | O3 | C05 | O12 | 29.5° | 0.0° |
| O3 | C3 | C4 | H4 | 68.7° | 63.2° |
| O3 | C3 | C2 | H2 | 42.4° | 56.9° |
| O3 | C05 | C06 | C11 | 7.1° | 0.0° |
| C05 | O3 | C3 | C2 | 129.6° | 90.5° |
| O3 | C05 | C06 | O12 | 178.2° | 180.0° |
| O3 | C05 | C06 | C07 | 171.9° | 180.0° |
| C05 | O3 | C3 | H3 | 8.9° | 29.8° |
| O1 | C1 | C2 | H1 | 119.3° | 120.1° |
| O1 | C1 | C2 | C3 | 173.1° | 177.6° |
| O1 | C1 | C2 | O2 | 66.4° | 62.5° |
| C1 | O1 | C21 | C22 | 174.0° | 0.3° |
| C1 | O1 | C21 | C28 | 6.6° | 180.0° |
| O1 | C1 | C2 | H2 | 51.5° | 57.6° |
| C21 | O1 | C1 | C2 | 163.2° | 175.1° |
| O1 | C21 | C22 | C28 | 179.5° | 179.7° |
| O1 | C21 | C22 | C23 | 179.3° | 179.7° |
| O1 | C21 | C28 | C27 | 179.4° | 179.7° |
| O1 | C21 | C22 | H10 | 0.7° | 0.3° |
| O1 | C21 | C28 | H8 | 0.6° | 0.3° |
| C21 | O1 | C1 | H1 | 45.2° | 55.0° |
| C26 | O25 | C24 | C23 | 58.4° | 0.1° |
| C26 | O25 | C24 | C27 | 121.4° | 179.9° |
| O25 | C26 | H11 | H6 | 120.0° | 120.0° |
| O25 | C26 | H11 | H7 | 120.0° | 120.0° |
| O25 | C26 | H6 | H7 | 120.0° | 120.0° |
| C10 | C11 | C06 | H15 | 180.0° | 179.9° |
| C11 | C10 | C09 | H9 | 180.0° | 179.8° |
| C10 | C11 | C06 | C05 | 179.5° | 180.0° |
| C10 | C11 | C06 | C07 | 0.4° | 0.0° |
| C11 | C10 | C09 | C08 | 0.0° | 0.3° |
| C11 | C10 | C09 | H14 | 180.0° | 179.8° |
| C06 | C11 | C10 | C09 | 0.2° | 0.0° |
| C11 | C06 | C05 | C07 | 179.0° | 179.9° |
| C11 | C06 | C05 | O12 | 174.8° | 180.0° |
| C11 | C06 | C07 | C08 | 0.5° | 0.3° |
| C06 | C11 | C10 | H9 | 179.8° | 179.7° |
| C11 | C06 | C07 | H12 | 179.5° | 180.0° |
| C10 | C09 | C08 | H14 | 180.0° | 180.0° |
| C10 | C09 | C08 | C07 | 0.1° | 0.6° |
| C10 | C09 | C08 | H13 | 180.0° | 180.0° |
| C09 | C10 | C11 | H15 | 179.8° | 180.0° |
| C1 | C2 | C3 | O2 | 118.6° | 119.8° |
| C1 | C2 | C3 | H2 | 121.3° | 120.0° |
| C1 | C2 | O2 | H2 | 116.9° | 120.2° |
| C1 | C2 | O2 | HO2 | 180.0° | 60.4° |
| C1 | C2 | C3 | H3 | 75.2° | 62.9° |
| C3 | C2 | O2 | H2 | 119.4° | 120.2° |
| C2 | C3 | C4 | H4 | 166.7° | 176.9° |
| C3 | C2 | O2 | HO2 | 56.4° | 180.0° |
| C3 | C2 | C1 | H1 | 67.7° | 62.4° |
| O2 | C2 | C3 | H3 | 43.4° | 57.0° |
| O2 | C2 | C1 | H1 | 52.9° | 57.5° |
| C21 | C22 | C23 | H10 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.2° | 0.0° |
| C22 | C21 | C28 | C27 | 0.0° | 0.0° |
| C22 | C21 | C28 | H8 | 180.0° | 180.0° |
| C21 | C22 | C23 | H21 | 179.8° | 180.0° |
| C23 | C22 | C21 | C28 | 0.1° | 0.0° |
| C22 | C23 | C24 | H21 | 180.0° | 180.0° |
| C22 | C23 | C24 | C27 | 0.1° | 0.1° |
| C22 | C23 | C24 | O25 | 179.9° | 180.0° |
| C21 | C28 | C27 | H8 | 180.0° | 179.9° |
| C21 | C28 | C27 | C24 | 0.0° | 0.1° |
| C28 | C21 | C22 | H10 | 179.9° | 179.9° |
| C21 | C28 | C27 | H22 | 180.0° | 180.0° |
| C23 | C24 | C27 | C28 | 0.0° | 0.1° |
| C23 | C24 | C27 | O25 | 179.8° | 179.9° |
| C24 | C23 | C22 | H10 | 179.8° | 179.9° |
| C23 | C24 | C27 | H22 | 180.0° | 180.0° |
| C28 | C27 | C24 | H22 | 180.0° | 179.9° |
| C28 | C27 | C24 | O25 | 179.8° | 180.0° |
| C05 | C06 | C07 | C08 | 179.5° | 179.7° |
| C05 | C06 | C07 | H12 | 0.5° | 0.1° |
| C05 | C06 | C11 | H15 | 0.5° | 0.1° |
| O12 | C05 | C06 | C07 | 6.2° | 0.0° |
| C06 | C07 | C08 | C09 | 0.3° | 0.6° |
| C06 | C07 | C08 | H12 | 180.0° | 179.7° |
| C06 | C07 | C08 | H13 | 179.7° | 180.0° |
| C07 | C06 | C11 | H15 | 179.5° | 180.0° |
| C24 | C27 | C28 | H8 | 180.0° | 180.0° |
| C27 | C24 | C23 | H21 | 179.9° | 179.9° |
| C24 | O25 | C26 | H11 | 180.0° | 60.0° |
| C24 | O25 | C26 | H6 | 60.0° | 180.0° |
| C24 | O25 | C26 | H7 | 60.0° | 60.0° |
| O25 | C24 | C23 | H21 | 0.1° | 0.0° |
| O25 | C24 | C27 | H22 | 0.2° | 0.1° |
| C09 | C08 | C07 | H13 | 180.0° | 179.4° |
| C08 | C09 | C10 | H9 | 180.0° | 180.0° |
| C09 | C08 | C07 | H12 | 179.7° | 179.7° |
| C07 | C08 | C09 | H14 | 179.9° | 179.4° |
| H9 | C10 | C09 | H14 | 0.1° | 0.0° |
| H9 | C10 | C11 | H15 | 0.2° | 0.2° |
| H4 | C4 | C5 | H5 | 60.5° | 57.5° |
| H4 | C4 | C3 | H3 | 47.8° | 57.0° |
| H4 | C4 | O4 | HO4 | 63.2° | 60.2° |
| H5 | C5 | C6 | H61 | 178.9° | 65.0° |
| H5 | C5 | C6 | H62 | 58.5° | 175.0° |
| H10 | C22 | C23 | H21 | 0.2° | 0.1° |
| H11 | C26 | H6 | H7 | 120.0° | 120.0° |
| H8 | C28 | C27 | H22 | 0.0° | 0.1° |
| HO2 | O2 | C2 | H2 | 63.1° | 59.8° |
| H2 | C2 | C3 | H3 | 163.4° | 177.1° |
| H2 | C2 | C1 | H1 | 170.8° | 177.7° |
| H12 | C07 | C08 | H13 | 0.3° | 0.3° |
| H13 | C08 | C09 | H14 | 0.0° | 0.1° |
| H61 | C6 | O6 | HO6 | 60.2° | 59.9° |
| H62 | C6 | O6 | HO6 | 60.2° | 60.1° |
