9WR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C25 | O24 | sing | 1.43Å | 1.40Å | |
| O24 | C23 | sing | 1.36Å | 1.41Å | |
| C28 | O27 | sing | 1.43Å | 1.40Å | |
| O27 | C26 | sing | 1.36Å | 1.40Å | |
| C23 | C26 | doub | 1.39Å | 1.40Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | C03 | sing | 1.39Å | 1.39Å | Aromatic |
| C22 | C05 | doub | 1.40Å | 1.39Å | Aromatic |
| C03 | O02 | sing | 1.36Å | 1.39Å | |
| C03 | C04 | doub | 1.38Å | 1.38Å | Aromatic |
| C05 | C04 | sing | 1.40Å | 1.38Å | Aromatic |
| C05 | C06 | sing | 1.47Å | 1.53Å | |
| O07 | C06 | doub | 1.22Å | 1.19Å | |
| O02 | C01 | sing | 1.43Å | 1.40Å | |
| C06 | C08 | sing | 1.48Å | 1.53Å | |
| C08 | N21 | doub | 1.33Å | 1.32Å | Aromatic |
| C08 | C09 | sing | 1.39Å | 1.39Å | Aromatic |
| N21 | C12 | sing | 1.32Å | 1.33Å | Aromatic |
| C09 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.48Å | 1.41Å | |
| C12 | C11 | doub | 1.40Å | 1.41Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.51Å | 1.52Å | |
| C16 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | O19 | sing | 1.36Å | 1.40Å | |
| 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 | |
| C09 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| O19 | H13 | sing | 0.97Å | 0.95Å | |
| C20 | H14 | sing | 1.08Å | 1.08Å | |
| C22 | H15 | sing | 1.08Å | 1.08Å | |
| C25 | H16 | sing | 1.09Å | 1.10Å | |
| C25 | H17 | sing | 1.09Å | 1.10Å | |
| C25 | H18 | sing | 1.09Å | 1.10Å | |
| C28 | H19 | sing | 1.09Å | 1.10Å | |
| C28 | H20 | sing | 1.09Å | 1.10Å | |
| C28 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C25 | O24 | C23 | 118.4° | 117.0° |
| O24 | C25 | H16 | 109.5° | 109.5° |
| O24 | C25 | H17 | 109.5° | 109.5° |
| O24 | C25 | H18 | 109.5° | 109.5° |
| O24 | C23 | C26 | 119.0° | 120.0° |
| O24 | C23 | C22 | 120.9° | 120.0° |
| C28 | O27 | C26 | 118.8° | 117.0° |
| O27 | C28 | H19 | 109.5° | 109.4° |
| O27 | C28 | H20 | 109.4° | 109.4° |
| O27 | C28 | H21 | 109.4° | 109.5° |
| O27 | C26 | C23 | 120.8° | 119.9° |
| O27 | C26 | C03 | 119.8° | 119.9° |
| C26 | C23 | C22 | 120.0° | 120.1° |
| C23 | C26 | C03 | 119.4° | 120.1° |
| C23 | C22 | C05 | 120.2° | 119.9° |
| C23 | C22 | H15 | 119.9° | 120.0° |
| C26 | C03 | O02 | 121.2° | 120.0° |
| C26 | C03 | C04 | 120.1° | 120.1° |
| C22 | C05 | C04 | 119.3° | 119.9° |
| C22 | C05 | C06 | 119.5° | 120.1° |
| C05 | C22 | H15 | 119.9° | 120.1° |
| O02 | C03 | C04 | 118.7° | 120.0° |
| C03 | O02 | C01 | 118.2° | 117.0° |
| C03 | C04 | C05 | 121.0° | 119.9° |
| C03 | C04 | H4 | 119.5° | 120.0° |
| C04 | C05 | C06 | 121.2° | 120.0° |
| C05 | C04 | H4 | 119.5° | 120.1° |
| C05 | C06 | O07 | 119.3° | 120.0° |
| C05 | C06 | C08 | 121.4° | 119.9° |
| O07 | C06 | C08 | 119.3° | 120.0° |
| O02 | C01 | H1 | 109.5° | 109.5° |
| O02 | C01 | H2 | 109.4° | 109.5° |
| O02 | C01 | H3 | 109.5° | 109.5° |
| C06 | C08 | N21 | 120.2° | 119.7° |
| C06 | C08 | C09 | 119.5° | 119.6° |
| N21 | C08 | C09 | 120.2° | 120.7° |
| C08 | N21 | C12 | 122.8° | 121.5° |
| C08 | C09 | C10 | 120.1° | 119.2° |
| C08 | C09 | H5 | 119.9° | 120.3° |
| N21 | C12 | C13 | 118.3° | 119.6° |
| N21 | C12 | C11 | 118.6° | 120.7° |
| C09 | C10 | C11 | 117.6° | 118.6° |
| C10 | C09 | H5 | 119.9° | 120.4° |
| C09 | C10 | H6 | 121.2° | 120.7° |
| C15 | C14 | C13 | 121.0° | 120.0° |
| C14 | C15 | C16 | 121.4° | 120.1° |
| C15 | C14 | H8 | 119.5° | 120.0° |
| C14 | C15 | H9 | 119.3° | 119.9° |
| C14 | C13 | C12 | 120.1° | 120.1° |
| C14 | C13 | C20 | 116.7° | 119.8° |
| C13 | C14 | H8 | 119.5° | 120.1° |
| C13 | C12 | C11 | 123.1° | 119.7° |
| C12 | C13 | C20 | 123.2° | 120.1° |
| C12 | C11 | C10 | 120.6° | 119.3° |
| C12 | C11 | H7 | 119.7° | 120.4° |
| C15 | C16 | C17 | 120.4° | 119.9° |
| C15 | C16 | C18 | 118.3° | 120.2° |
| C16 | C15 | H9 | 119.3° | 119.9° |
| C11 | C10 | H6 | 121.2° | 120.7° |
| C10 | C11 | H7 | 119.7° | 120.3° |
| C13 | C20 | C18 | 122.4° | 119.8° |
| C13 | C20 | H14 | 118.8° | 120.1° |
| C17 | C16 | C18 | 121.3° | 119.9° |
| C16 | C17 | H10 | 109.5° | 109.4° |
| C16 | C17 | H11 | 109.5° | 109.5° |
| C16 | C17 | H12 | 109.5° | 109.5° |
| C16 | C18 | C20 | 120.2° | 120.0° |
| C16 | C18 | O19 | 121.2° | 120.0° |
| C20 | C18 | O19 | 118.6° | 120.0° |
| C18 | C20 | H14 | 118.8° | 120.1° |
| C18 | O19 | H13 | 109.5° | 114.0° |
| H1 | C01 | H2 | 109.5° | 109.4° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.4° |
| H10 | C17 | H11 | 109.4° | 109.5° |
| H10 | C17 | H12 | 109.5° | 109.4° |
| H11 | C17 | H12 | 109.5° | 109.5° |
| H16 | C25 | H17 | 109.5° | 109.5° |
| H16 | C25 | H18 | 109.4° | 109.5° |
| H17 | C25 | H18 | 109.5° | 109.4° |
| H19 | C28 | H20 | 109.5° | 109.5° |
| H19 | C28 | H21 | 109.5° | 109.5° |
| H20 | C28 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C25 | O24 | C23 | C26 | 143.6° | 173.7° |
| C25 | O24 | C23 | C22 | 36.8° | 5.7° |
| O24 | C25 | H16 | H17 | 120.0° | 120.0° |
| O24 | C25 | H16 | H18 | 120.0° | 120.1° |
| O24 | C25 | H17 | H18 | 120.0° | 120.0° |
| O24 | C23 | C26 | O27 | 2.1° | 0.6° |
| O24 | C23 | C26 | C22 | 179.6° | 179.4° |
| O24 | C23 | C26 | C03 | 179.8° | 179.9° |
| O24 | C23 | C22 | C05 | 179.6° | 179.7° |
| O24 | C23 | C22 | H15 | 0.4° | 0.4° |
| C23 | O24 | C25 | H16 | 180.0° | 175.0° |
| C23 | O24 | C25 | H17 | 60.0° | 55.0° |
| C23 | O24 | C25 | H18 | 60.0° | 64.9° |
| C28 | O27 | C26 | C23 | 67.9° | 90.0° |
| C28 | O27 | C26 | C03 | 114.5° | 90.5° |
| O27 | C28 | H19 | H20 | 120.0° | 119.9° |
| O27 | C28 | H19 | H21 | 120.0° | 120.0° |
| O27 | C28 | H20 | H21 | 120.0° | 120.0° |
| O27 | C26 | C23 | C03 | 177.7° | 179.5° |
| O27 | C26 | C23 | C22 | 178.3° | 180.0° |
| O27 | C26 | C03 | O02 | 0.4° | 0.2° |
| O27 | C26 | C03 | C04 | 177.6° | 180.0° |
| C26 | O27 | C28 | H19 | 180.0° | 180.0° |
| C26 | O27 | C28 | H20 | 60.0° | 60.0° |
| C26 | O27 | C28 | H21 | 60.0° | 60.0° |
| C26 | C23 | C22 | C05 | 0.8° | 0.3° |
| C23 | C26 | C03 | O02 | 178.2° | 179.8° |
| C23 | C26 | C03 | C04 | 0.1° | 0.5° |
| C26 | C23 | C22 | H15 | 179.2° | 179.8° |
| C22 | C23 | C26 | C03 | 0.6° | 0.5° |
| C23 | C22 | C05 | H15 | 180.0° | 179.9° |
| C23 | C22 | C05 | C04 | 0.2° | 0.1° |
| C23 | C22 | C05 | C06 | 179.9° | 180.0° |
| C26 | C03 | O02 | C04 | 178.1° | 179.8° |
| C26 | C03 | C04 | C05 | 0.7° | 0.2° |
| C26 | C03 | O02 | C01 | 124.3° | 179.8° |
| C26 | C03 | C04 | H4 | 179.3° | 179.8° |
| C22 | C05 | C04 | C03 | 0.6° | 0.0° |
| C22 | C05 | C04 | C06 | 179.9° | 179.9° |
| C22 | C05 | C06 | O07 | 15.5° | 157.5° |
| C22 | C05 | C06 | C08 | 163.1° | 22.5° |
| C22 | C05 | C04 | H4 | 179.4° | 180.0° |
| O02 | C03 | C04 | C05 | 178.8° | 180.0° |
| C03 | O02 | C01 | H1 | 180.0° | 60.0° |
| C03 | O02 | C01 | H2 | 60.0° | 180.0° |
| C03 | O02 | C01 | H3 | 60.0° | 60.1° |
| O02 | C03 | C04 | H4 | 1.2° | 0.1° |
| C03 | C04 | C05 | H4 | 180.0° | 179.9° |
| C03 | C04 | C05 | C06 | 179.3° | 180.0° |
| C04 | C03 | O02 | C01 | 57.7° | 0.0° |
| C04 | C05 | C06 | O07 | 164.4° | 22.4° |
| C04 | C05 | C06 | C08 | 17.1° | 157.6° |
| C04 | C05 | C22 | H15 | 179.8° | 179.9° |
| C05 | C06 | O07 | C08 | 178.6° | 180.0° |
| C05 | C06 | C08 | N21 | 28.6° | 6.2° |
| C05 | C06 | C08 | C09 | 152.1° | 173.5° |
| C06 | C05 | C04 | H4 | 0.7° | 0.1° |
| C06 | C05 | C22 | H15 | 0.1° | 0.1° |
| O07 | C06 | C08 | N21 | 149.9° | 173.8° |
| O07 | C06 | C08 | C09 | 29.3° | 6.5° |
| O02 | C01 | H1 | H2 | 120.0° | 120.0° |
| O02 | C01 | H1 | H3 | 120.0° | 120.1° |
| O02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C06 | C08 | N21 | C09 | 179.2° | 179.7° |
| C06 | C08 | N21 | C12 | 179.9° | 179.7° |
| C06 | C08 | C09 | C10 | 179.4° | 180.0° |
| C06 | C08 | C09 | H5 | 0.6° | 0.0° |
| N21 | C08 | C09 | C10 | 0.2° | 0.2° |
| C08 | N21 | C12 | C13 | 179.6° | 179.7° |
| C08 | N21 | C12 | C11 | 0.7° | 0.6° |
| N21 | C08 | C09 | H5 | 179.8° | 179.7° |
| C09 | C08 | N21 | C12 | 0.8° | 0.6° |
| C08 | C09 | C10 | H5 | 180.0° | 180.0° |
| C08 | C09 | C10 | C11 | 0.6° | 0.1° |
| C08 | C09 | C10 | H6 | 179.5° | 180.0° |
| N21 | C12 | C13 | C14 | 6.5° | 165.1° |
| N21 | C12 | C13 | C11 | 178.9° | 179.6° |
| N21 | C12 | C11 | C10 | 0.1° | 0.3° |
| N21 | C12 | C13 | C20 | 173.9° | 14.7° |
| N21 | C12 | C11 | H7 | 179.9° | 179.7° |
| C09 | C10 | C11 | C12 | 0.7° | 0.0° |
| C09 | C10 | C11 | H6 | 180.0° | 179.9° |
| C09 | C10 | C11 | H7 | 179.3° | 179.9° |
| C15 | C14 | C13 | H8 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 179.9° | 180.0° |
| C14 | C15 | C16 | H9 | 180.0° | 179.8° |
| C15 | C14 | C13 | C20 | 0.5° | 0.2° |
| C14 | C15 | C16 | C17 | 180.0° | 180.0° |
| C14 | C15 | C16 | C18 | 0.2° | 0.1° |
| C14 | C13 | C12 | C20 | 179.6° | 179.8° |
| C14 | C13 | C12 | C11 | 172.4° | 14.5° |
| C13 | C14 | C15 | C16 | 0.4° | 0.1° |
| C14 | C13 | C20 | C18 | 0.4° | 0.5° |
| C13 | C14 | C15 | H9 | 179.6° | 180.0° |
| C14 | C13 | C20 | H14 | 179.5° | 179.8° |
| C13 | C12 | C11 | C10 | 178.8° | 180.0° |
| C12 | C13 | C20 | C18 | 180.0° | 179.7° |
| C13 | C12 | C11 | H7 | 1.2° | 0.1° |
| C12 | C13 | C14 | H8 | 0.1° | 0.1° |
| C12 | C13 | C20 | H14 | 0.1° | 0.0° |
| C12 | C11 | C10 | H7 | 180.0° | 180.0° |
| C11 | C12 | C13 | C20 | 7.2° | 165.7° |
| C12 | C11 | C10 | H6 | 179.4° | 180.0° |
| C15 | C16 | C17 | C18 | 179.7° | 179.9° |
| C15 | C16 | C18 | C20 | 0.2° | 0.2° |
| C15 | C16 | C18 | O19 | 179.2° | 179.9° |
| C16 | C15 | C14 | H8 | 179.6° | 180.0° |
| C15 | C16 | C17 | H10 | 90.2° | 89.9° |
| C15 | C16 | C17 | H11 | 149.9° | 150.1° |
| C15 | C16 | C17 | H12 | 29.9° | 30.0° |
| C11 | C10 | C09 | H5 | 179.4° | 180.0° |
| C13 | C20 | C18 | C16 | 0.3° | 0.5° |
| C13 | C20 | C18 | H14 | 180.0° | 179.7° |
| C13 | C20 | C18 | O19 | 179.1° | 179.7° |
| C20 | C13 | C14 | H8 | 179.5° | 179.7° |
| C17 | C16 | C18 | C20 | 179.9° | 179.7° |
| C17 | C16 | C18 | O19 | 0.5° | 0.1° |
| C17 | C16 | C15 | H9 | 0.0° | 0.1° |
| C16 | C17 | H10 | H11 | 120.0° | 120.0° |
| C16 | C17 | H10 | H12 | 120.0° | 119.9° |
| C16 | C17 | H11 | H12 | 120.0° | 120.0° |
| C16 | C18 | C20 | O19 | 179.4° | 179.7° |
| C18 | C16 | C15 | H9 | 179.8° | 180.0° |
| C18 | C16 | C17 | H10 | 90.1° | 90.0° |
| C18 | C16 | C17 | H11 | 29.8° | 30.0° |
| C18 | C16 | C17 | H12 | 149.8° | 150.1° |
| C16 | C18 | O19 | H13 | 180.0° | 90.0° |
| C16 | C18 | C20 | H14 | 179.7° | 179.8° |
| C20 | C18 | O19 | H13 | 0.7° | 89.7° |
| O19 | C18 | C20 | H14 | 0.9° | 0.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H5 | C09 | C10 | H6 | 0.5° | 0.1° |
| H6 | C10 | C11 | H7 | 0.7° | 0.0° |
| H8 | C14 | C15 | H9 | 0.4° | 0.1° |
| H10 | C17 | H11 | H12 | 120.0° | 120.0° |
| H16 | C25 | H17 | H18 | 120.0° | 120.0° |
| H19 | C28 | H20 | H21 | 120.0° | 120.1° |
