8WU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | O15 | sing | 1.43Å | 1.39Å | |
| O15 | C14 | sing | 1.36Å | 1.41Å | |
| C13 | C14 | sing | 1.39Å | 1.41Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.44Å | Aromatic |
| C14 | C17 | doub | 1.40Å | 1.45Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.48Å | 1.46Å | |
| C17 | C24 | sing | 1.40Å | 1.37Å | Aromatic |
| C18 | C19 | doub | 1.33Å | 1.43Å | |
| C11 | C24 | doub | 1.40Å | 1.47Å | Aromatic |
| C11 | C09 | sing | 1.47Å | 1.56Å | |
| C24 | O23 | sing | 1.36Å | 1.49Å | |
| C19 | C20 | sing | 1.51Å | 1.54Å | |
| O10 | C09 | doub | 1.22Å | 1.20Å | |
| C21 | C20 | sing | 1.53Å | 1.57Å | |
| C09 | C08 | sing | 1.46Å | 1.53Å | |
| C20 | O23 | sing | 1.43Å | 1.49Å | |
| C20 | C22 | sing | 1.53Å | 1.51Å | |
| C08 | C07 | doub | 1.35Å | 1.39Å | |
| C07 | C06 | sing | 1.47Å | 1.54Å | |
| C05 | C06 | doub | 1.40Å | 1.39Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.44Å | Aromatic |
| C06 | C25 | sing | 1.40Å | 1.39Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
| C04 | C03 | doub | 1.39Å | 1.37Å | Aromatic |
| C03 | C26 | sing | 1.40Å | 1.43Å | Aromatic |
| C03 | O02 | sing | 1.36Å | 1.37Å | |
| C26 | O27 | sing | 1.36Å | 1.39Å | |
| C01 | O02 | sing | 1.43Å | 1.43Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C04 | H4 | sing | 1.08Å | 1.08Å | |
| C05 | H5 | sing | 1.08Å | 1.08Å | |
| C07 | H6 | sing | 1.08Å | 1.08Å | |
| C08 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å | |
| C21 | H15 | sing | 1.09Å | 1.10Å | |
| C21 | H16 | sing | 1.09Å | 1.10Å | |
| C21 | H17 | sing | 1.09Å | 1.10Å | |
| C22 | H18 | sing | 1.09Å | 1.10Å | |
| C22 | H19 | sing | 1.09Å | 1.10Å | |
| C22 | H20 | sing | 1.09Å | 1.10Å | |
| C25 | H21 | sing | 1.08Å | 1.08Å | |
| O27 | H22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | O15 | C14 | 111.5° | 117.0° |
| O15 | C16 | H10 | 109.5° | 109.4° |
| O15 | C16 | H11 | 109.5° | 109.5° |
| O15 | C16 | H12 | 109.4° | 109.5° |
| O15 | C14 | C13 | 119.1° | 120.1° |
| O15 | C14 | C17 | 120.2° | 120.1° |
| C14 | C13 | C12 | 119.5° | 120.4° |
| C13 | C14 | C17 | 120.6° | 119.7° |
| C14 | C13 | H9 | 120.3° | 119.7° |
| C13 | C12 | C11 | 120.3° | 120.4° |
| C13 | C12 | H8 | 119.9° | 119.8° |
| C12 | C13 | H9 | 120.3° | 119.8° |
| C14 | C17 | C18 | 121.2° | 121.5° |
| C14 | C17 | C24 | 119.2° | 120.2° |
| C12 | C11 | C24 | 119.7° | 119.6° |
| C12 | C11 | C09 | 118.2° | 120.2° |
| C11 | C12 | H8 | 119.8° | 119.8° |
| C18 | C17 | C24 | 119.6° | 118.4° |
| C17 | C18 | C19 | 119.5° | 118.1° |
| C17 | C18 | H13 | 120.3° | 121.0° |
| C17 | C24 | C11 | 120.6° | 119.6° |
| C17 | C24 | O23 | 120.2° | 119.0° |
| C18 | C19 | C20 | 118.6° | 119.9° |
| C19 | C18 | H13 | 120.3° | 120.9° |
| C18 | C19 | H14 | 120.7° | 120.1° |
| C24 | C11 | C09 | 122.1° | 120.2° |
| C11 | C24 | O23 | 119.2° | 121.4° |
| C11 | C09 | O10 | 118.9° | 120.0° |
| C11 | C09 | C08 | 120.5° | 120.0° |
| C24 | O23 | C20 | 114.1° | 117.1° |
| C19 | C20 | C21 | 114.1° | 109.3° |
| C19 | C20 | O23 | 110.4° | 110.6° |
| C19 | C20 | C22 | 113.0° | 109.2° |
| C20 | C19 | H14 | 120.7° | 120.0° |
| O10 | C09 | C08 | 120.6° | 120.0° |
| C21 | C20 | O23 | 109.9° | 109.3° |
| C21 | C20 | C22 | 99.2° | 109.3° |
| C20 | C21 | H15 | 109.5° | 109.5° |
| C20 | C21 | H16 | 109.5° | 109.5° |
| C20 | C21 | H17 | 109.4° | 109.5° |
| C09 | C08 | C07 | 119.4° | 120.0° |
| C09 | C08 | H7 | 120.3° | 120.0° |
| O23 | C20 | C22 | 109.7° | 109.2° |
| C20 | C22 | H18 | 109.5° | 109.5° |
| C20 | C22 | H19 | 109.4° | 109.4° |
| C20 | C22 | H20 | 109.5° | 109.5° |
| C08 | C07 | C06 | 125.4° | 120.0° |
| C08 | C07 | H6 | 117.3° | 120.0° |
| C07 | C08 | H7 | 120.3° | 120.0° |
| C07 | C06 | C05 | 117.5° | 120.1° |
| C07 | C06 | C25 | 122.0° | 120.1° |
| C06 | C07 | H6 | 117.3° | 120.0° |
| C06 | C05 | C04 | 119.7° | 120.0° |
| C05 | C06 | C25 | 120.5° | 119.8° |
| C06 | C05 | H5 | 120.1° | 120.0° |
| C05 | C04 | C03 | 120.1° | 120.2° |
| C05 | C04 | H4 | 120.0° | 119.9° |
| C04 | C05 | H5 | 120.1° | 120.0° |
| C06 | C25 | C26 | 119.8° | 119.8° |
| C06 | C25 | H21 | 120.1° | 120.1° |
| C25 | C26 | C03 | 120.2° | 120.0° |
| C25 | C26 | O27 | 119.5° | 120.0° |
| C26 | C25 | H21 | 120.1° | 120.1° |
| C04 | C03 | C26 | 119.7° | 120.2° |
| C04 | C03 | O02 | 121.9° | 119.9° |
| C03 | C04 | H4 | 120.0° | 119.9° |
| C26 | C03 | O02 | 118.4° | 119.9° |
| C03 | C26 | O27 | 120.3° | 120.0° |
| C03 | O02 | C01 | 118.2° | 117.0° |
| C26 | O27 | H22 | 109.5° | 114.0° |
| O02 | C01 | H1 | 109.5° | 109.5° |
| O02 | C01 | H2 | 109.5° | 109.5° |
| O02 | C01 | H3 | 109.5° | 109.5° |
| H1 | C01 | H2 | 109.5° | 109.4° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.4° | 109.4° |
| H10 | C16 | H11 | 109.4° | 109.5° |
| H10 | C16 | H12 | 109.5° | 109.5° |
| H11 | C16 | H12 | 109.5° | 109.5° |
| H15 | C21 | H16 | 109.5° | 109.4° |
| H15 | C21 | H17 | 109.5° | 109.5° |
| H16 | C21 | H17 | 109.5° | 109.5° |
| H18 | C22 | H19 | 109.5° | 109.5° |
| H18 | C22 | H20 | 109.5° | 109.5° |
| H19 | C22 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | O15 | C14 | C13 | 68.8° | 0.1° |
| C16 | O15 | C14 | C17 | 111.2° | 180.0° |
| O15 | C16 | H10 | H11 | 120.0° | 120.0° |
| O15 | C16 | H10 | H12 | 120.0° | 120.0° |
| O15 | C16 | H11 | H12 | 120.0° | 120.0° |
| O15 | C14 | C13 | C17 | 179.9° | 180.0° |
| O15 | C14 | C13 | C12 | 179.5° | 180.0° |
| O15 | C14 | C17 | C18 | 0.4° | 0.0° |
| O15 | C14 | C17 | C24 | 179.8° | 180.0° |
| O15 | C14 | C13 | H9 | 0.5° | 0.0° |
| C14 | O15 | C16 | H10 | 180.0° | 60.1° |
| C14 | O15 | C16 | H11 | 60.0° | 59.9° |
| C14 | O15 | C16 | H12 | 60.0° | 180.0° |
| C14 | C13 | C12 | H9 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.5° | 0.0° |
| C13 | C14 | C17 | C18 | 179.5° | 180.0° |
| C13 | C14 | C17 | C24 | 0.1° | 0.0° |
| C14 | C13 | C12 | H8 | 179.4° | 180.0° |
| C12 | C13 | C14 | C17 | 0.6° | 0.0° |
| C13 | C12 | C11 | H8 | 180.0° | 180.0° |
| C13 | C12 | C11 | C24 | 0.1° | 0.0° |
| C13 | C12 | C11 | C09 | 179.9° | 179.8° |
| C14 | C17 | C18 | C24 | 179.4° | 180.0° |
| C14 | C17 | C18 | C19 | 162.7° | 163.7° |
| C14 | C17 | C24 | C11 | 0.8° | 0.0° |
| C14 | C17 | C24 | O23 | 179.8° | 179.9° |
| C17 | C14 | C13 | H9 | 179.4° | 180.0° |
| C14 | C17 | C18 | H13 | 17.3° | 16.3° |
| C12 | C11 | C24 | C17 | 0.8° | 0.1° |
| C12 | C11 | C24 | C09 | 179.7° | 179.7° |
| C12 | C11 | C24 | O23 | 179.7° | 179.9° |
| C12 | C11 | C09 | O10 | 41.2° | 179.7° |
| C12 | C11 | C09 | C08 | 138.3° | 0.3° |
| C11 | C12 | C13 | H9 | 179.5° | 180.0° |
| C17 | C18 | C19 | H13 | 180.0° | 180.0° |
| C18 | C17 | C24 | C11 | 179.8° | 180.0° |
| C18 | C17 | C24 | O23 | 0.3° | 0.1° |
| C17 | C18 | C19 | C20 | 0.6° | 0.6° |
| C17 | C18 | C19 | H14 | 179.4° | 179.4° |
| C24 | C17 | C18 | C19 | 16.7° | 16.3° |
| C17 | C24 | C11 | O23 | 179.5° | 180.0° |
| C17 | C24 | C11 | C09 | 179.5° | 179.8° |
| C17 | C24 | O23 | C20 | 34.2° | 33.7° |
| C24 | C17 | C18 | H13 | 163.3° | 163.7° |
| C18 | C19 | C20 | H14 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 92.0° | 89.1° |
| C18 | C19 | C20 | O23 | 32.4° | 31.2° |
| C18 | C19 | C20 | C22 | 155.7° | 151.5° |
| C24 | C11 | C09 | O10 | 138.5° | 0.0° |
| C24 | C11 | C09 | C08 | 41.9° | 180.0° |
| C11 | C24 | O23 | C20 | 146.4° | 146.3° |
| C24 | C11 | C12 | H8 | 179.9° | 180.0° |
| C09 | C11 | C24 | O23 | 0.0° | 0.2° |
| C11 | C09 | O10 | C08 | 179.6° | 180.0° |
| C11 | C09 | C08 | C07 | 23.6° | 180.0° |
| C11 | C09 | C08 | H7 | 156.4° | 0.0° |
| C09 | C11 | C12 | H8 | 0.1° | 0.3° |
| C24 | O23 | C20 | C19 | 47.9° | 48.0° |
| C24 | O23 | C20 | C21 | 78.8° | 72.3° |
| C24 | O23 | C20 | C22 | 173.1° | 168.3° |
| C19 | C20 | C21 | O23 | 124.6° | 121.1° |
| C19 | C20 | C21 | C22 | 120.4° | 119.5° |
| C19 | C20 | O23 | C22 | 125.2° | 120.2° |
| C20 | C19 | C18 | H13 | 179.4° | 179.4° |
| C19 | C20 | C21 | H15 | 180.0° | 60.0° |
| C19 | C20 | C21 | H16 | 60.0° | 180.0° |
| C19 | C20 | C21 | H17 | 60.0° | 60.0° |
| C19 | C20 | C22 | H18 | 180.0° | 60.0° |
| C19 | C20 | C22 | H19 | 60.0° | 180.0° |
| C19 | C20 | C22 | H20 | 60.0° | 60.0° |
| O10 | C09 | C08 | C07 | 156.0° | 0.0° |
| O10 | C09 | C08 | H7 | 24.0° | 180.0° |
| C21 | C20 | O23 | C22 | 108.0° | 119.5° |
| C21 | C20 | C19 | H14 | 88.0° | 90.9° |
| C20 | C21 | H15 | H16 | 120.0° | 120.0° |
| C20 | C21 | H15 | H17 | 120.0° | 120.0° |
| C20 | C21 | H16 | H17 | 120.0° | 120.0° |
| C21 | C20 | C22 | H18 | 58.8° | 179.5° |
| C21 | C20 | C22 | H19 | 61.2° | 60.5° |
| C21 | C20 | C22 | H20 | 178.8° | 59.5° |
| C09 | C08 | C07 | H7 | 180.0° | 180.0° |
| C09 | C08 | C07 | C06 | 178.2° | 180.0° |
| C09 | C08 | C07 | H6 | 1.8° | 0.0° |
| O23 | C20 | C19 | H14 | 147.7° | 148.8° |
| O23 | C20 | C21 | H15 | 55.4° | 178.9° |
| O23 | C20 | C21 | H16 | 64.6° | 59.0° |
| O23 | C20 | C21 | H17 | 175.4° | 61.1° |
| O23 | C20 | C22 | H18 | 56.3° | 61.1° |
| O23 | C20 | C22 | H19 | 176.3° | 59.0° |
| O23 | C20 | C22 | H20 | 63.7° | 178.9° |
| C22 | C20 | C19 | H14 | 24.3° | 28.6° |
| C22 | C20 | C21 | H15 | 59.6° | 59.5° |
| C22 | C20 | C21 | H16 | 179.6° | 60.5° |
| C22 | C20 | C21 | H17 | 60.4° | 179.5° |
| C20 | C22 | H18 | H19 | 120.0° | 120.0° |
| C20 | C22 | H18 | H20 | 120.0° | 120.0° |
| C20 | C22 | H19 | H20 | 120.0° | 119.9° |
| C08 | C07 | C06 | H6 | 180.0° | 180.0° |
| C08 | C07 | C06 | C05 | 170.3° | 0.0° |
| C08 | C07 | C06 | C25 | 11.1° | 180.0° |
| C07 | C06 | C05 | C25 | 178.6° | 180.0° |
| C07 | C06 | C05 | C04 | 179.7° | 179.9° |
| C07 | C06 | C25 | C26 | 179.8° | 180.0° |
| C07 | C06 | C05 | H5 | 0.3° | 0.1° |
| C06 | C07 | C08 | H7 | 1.8° | 0.0° |
| C07 | C06 | C25 | H21 | 0.2° | 0.1° |
| C06 | C05 | C04 | H5 | 180.0° | 180.0° |
| C05 | C06 | C25 | C26 | 1.3° | 0.0° |
| C06 | C05 | C04 | C03 | 0.4° | 0.0° |
| C06 | C05 | C04 | H4 | 179.7° | 180.0° |
| C05 | C06 | C07 | H6 | 9.7° | 180.0° |
| C05 | C06 | C25 | H21 | 178.7° | 180.0° |
| C04 | C05 | C06 | C25 | 1.1° | 0.0° |
| C05 | C04 | C03 | H4 | 180.0° | 180.0° |
| C05 | C04 | C03 | C26 | 0.2° | 0.0° |
| C05 | C04 | C03 | O02 | 179.5° | 179.7° |
| C06 | C25 | C26 | H21 | 180.0° | 180.0° |
| C06 | C25 | C26 | C03 | 0.7° | 0.1° |
| C06 | C25 | C26 | O27 | 179.6° | 179.8° |
| C25 | C06 | C05 | H5 | 178.9° | 180.0° |
| C25 | C06 | C07 | H6 | 168.9° | 0.1° |
| C25 | C26 | C03 | C04 | 0.0° | 0.0° |
| C25 | C26 | C03 | O27 | 179.7° | 179.7° |
| C25 | C26 | C03 | O02 | 179.4° | 179.7° |
| C25 | C26 | O27 | H22 | 180.0° | 90.3° |
| C04 | C03 | C26 | O02 | 179.3° | 179.7° |
| C04 | C03 | C26 | O27 | 179.6° | 179.7° |
| C04 | C03 | O02 | C01 | 6.6° | 0.3° |
| C03 | C04 | C05 | H5 | 179.6° | 179.9° |
| C26 | C03 | O02 | C01 | 174.1° | 180.0° |
| C26 | C03 | C04 | H4 | 179.8° | 180.0° |
| C03 | C26 | C25 | H21 | 179.3° | 180.0° |
| C03 | C26 | O27 | H22 | 0.3° | 90.0° |
| O02 | C03 | C26 | O27 | 0.3° | 0.0° |
| C03 | O02 | C01 | H1 | 180.0° | 60.0° |
| C03 | O02 | C01 | H2 | 60.0° | 60.0° |
| C03 | O02 | C01 | H3 | 60.0° | 180.0° |
| O02 | C03 | C04 | H4 | 0.5° | 0.3° |
| O27 | C26 | C25 | H21 | 0.3° | 0.3° |
| O02 | C01 | H1 | H2 | 120.0° | 120.1° |
| O02 | C01 | H1 | H3 | 120.0° | 120.1° |
| O02 | C01 | H2 | H3 | 120.0° | 120.1° |
| H1 | C01 | H2 | H3 | 120.0° | 119.9° |
| H4 | C04 | C05 | H5 | 0.3° | 0.0° |
| H6 | C07 | C08 | H7 | 178.2° | 180.0° |
| H8 | C12 | C13 | H9 | 0.5° | 0.0° |
| H10 | C16 | H11 | H12 | 120.0° | 120.0° |
| H13 | C18 | C19 | H14 | 0.6° | 0.6° |
| H15 | C21 | H16 | H17 | 120.0° | 120.0° |
| H18 | C22 | H19 | H20 | 120.0° | 120.0° |
