Y50
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | O15 | sing | 1.43Å | 1.40Å | |
| O15 | C14 | sing | 1.36Å | 1.44Å | |
| C13 | C14 | doub | 1.39Å | 1.42Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.43Å | Aromatic |
| C14 | C17 | sing | 1.40Å | 1.45Å | Aromatic |
| C12 | C11 | doub | 1.40Å | 1.42Å | Aromatic |
| C17 | C18 | sing | 1.48Å | 1.44Å | |
| C17 | C24 | doub | 1.40Å | 1.41Å | Aromatic |
| C18 | C19 | doub | 1.33Å | 1.45Å | |
| C11 | C24 | sing | 1.40Å | 1.44Å | Aromatic |
| C11 | C9 | sing | 1.47Å | 1.54Å | |
| C24 | O23 | sing | 1.36Å | 1.50Å | |
| C19 | C20 | sing | 1.51Å | 1.55Å | |
| O10 | C9 | doub | 1.22Å | 1.17Å | |
| C22 | C20 | sing | 1.53Å | 1.51Å | |
| C20 | O23 | sing | 1.43Å | 1.48Å | |
| C20 | C21 | sing | 1.53Å | 1.53Å | |
| C9 | C8 | sing | 1.46Å | 1.51Å | |
| C8 | C7 | doub | 1.35Å | 1.34Å | |
| C7 | C6 | sing | 1.47Å | 1.60Å | |
| C5 | C6 | doub | 1.40Å | 1.41Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.41Å | Aromatic |
| C6 | C25 | sing | 1.40Å | 1.43Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.41Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | C26 | sing | 1.40Å | 1.43Å | Aromatic |
| C3 | O2 | sing | 1.36Å | 1.41Å | |
| C26 | N27 | sing | 1.40Å | 1.45Å | |
| O2 | C1 | sing | 1.43Å | 1.45Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | 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 | |
| N27 | H22 | sing | 0.97Å | 1.00Å | |
| N27 | H23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | O15 | C14 | 112.9° | 117.0° |
| O15 | C16 | H10 | 109.5° | 109.5° |
| O15 | C16 | H11 | 109.4° | 109.5° |
| O15 | C16 | H12 | 109.5° | 109.5° |
| O15 | C14 | C13 | 119.4° | 120.1° |
| O15 | C14 | C17 | 120.8° | 120.1° |
| C14 | C13 | C12 | 120.3° | 120.4° |
| C13 | C14 | C17 | 119.7° | 119.8° |
| C14 | C13 | H9 | 119.9° | 119.7° |
| C13 | C12 | C11 | 120.6° | 120.4° |
| C13 | C12 | H8 | 119.7° | 119.8° |
| C12 | C13 | H9 | 119.9° | 119.8° |
| C14 | C17 | C18 | 121.9° | 121.5° |
| C14 | C17 | C24 | 119.1° | 120.1° |
| C12 | C11 | C24 | 118.8° | 119.6° |
| C12 | C11 | C9 | 119.4° | 120.2° |
| C11 | C12 | H8 | 119.7° | 119.8° |
| C18 | C17 | C24 | 118.9° | 118.4° |
| C17 | C18 | C19 | 119.5° | 118.0° |
| C17 | C18 | H13 | 120.2° | 121.0° |
| C17 | C24 | C11 | 121.4° | 119.7° |
| C17 | C24 | O23 | 119.6° | 118.9° |
| C18 | C19 | C20 | 119.4° | 120.0° |
| C19 | C18 | H13 | 120.3° | 121.0° |
| C18 | C19 | H14 | 120.3° | 120.0° |
| C24 | C11 | C9 | 121.7° | 120.2° |
| C11 | C24 | O23 | 119.0° | 121.4° |
| C11 | C9 | O10 | 119.5° | 120.0° |
| C11 | C9 | C8 | 120.4° | 120.0° |
| C24 | O23 | C20 | 115.7° | 117.1° |
| C19 | C20 | C22 | 115.6° | 109.2° |
| C19 | C20 | O23 | 112.0° | 110.6° |
| C19 | C20 | C21 | 111.8° | 109.3° |
| C20 | C19 | H14 | 120.3° | 120.0° |
| O10 | C9 | C8 | 120.1° | 120.0° |
| C22 | C20 | O23 | 105.9° | 109.2° |
| C22 | C20 | C21 | 100.2° | 109.3° |
| C20 | C22 | H18 | 109.5° | 109.5° |
| C20 | C22 | H19 | 109.4° | 109.4° |
| C20 | C22 | H20 | 109.5° | 109.5° |
| O23 | C20 | C21 | 110.6° | 109.3° |
| C20 | C21 | H15 | 109.5° | 109.5° |
| C20 | C21 | H16 | 109.4° | 109.5° |
| C20 | C21 | H17 | 109.5° | 109.5° |
| C9 | C8 | C7 | 118.1° | 120.0° |
| C9 | C8 | H7 | 120.9° | 120.0° |
| C8 | C7 | C6 | 124.9° | 120.0° |
| C8 | C7 | H6 | 117.6° | 120.0° |
| C7 | C8 | H7 | 121.0° | 120.0° |
| C7 | C6 | C5 | 116.6° | 120.1° |
| C7 | C6 | C25 | 123.1° | 120.1° |
| C6 | C7 | H6 | 117.5° | 120.0° |
| C6 | C5 | C4 | 120.2° | 120.0° |
| C5 | C6 | C25 | 120.3° | 119.8° |
| C6 | C5 | H5 | 119.9° | 120.0° |
| C5 | C4 | C3 | 119.9° | 120.2° |
| C5 | C4 | H4 | 120.1° | 119.9° |
| C4 | C5 | H5 | 119.9° | 120.0° |
| C6 | C25 | C26 | 119.2° | 119.8° |
| C6 | C25 | H21 | 120.4° | 120.1° |
| C4 | C3 | C26 | 120.2° | 120.2° |
| C4 | C3 | O2 | 120.4° | 119.9° |
| C3 | C4 | H4 | 120.0° | 119.9° |
| C25 | C26 | C3 | 120.1° | 120.0° |
| C25 | C26 | N27 | 119.9° | 120.0° |
| C26 | C25 | H21 | 120.4° | 120.1° |
| C26 | C3 | O2 | 119.4° | 119.9° |
| C3 | C26 | N27 | 119.9° | 120.0° |
| C3 | O2 | C1 | 116.9° | 117.0° |
| C26 | N27 | H22 | 109.5° | 120.1° |
| C26 | N27 | H23 | 109.5° | 120.0° |
| O2 | C1 | H1 | 109.5° | 109.5° |
| O2 | C1 | H2 | 109.5° | 109.5° |
| O2 | C1 | H3 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H10 | C16 | H11 | 109.5° | 109.5° |
| H10 | C16 | H12 | 109.5° | 109.5° |
| H11 | C16 | H12 | 109.5° | 109.4° |
| H15 | C21 | H16 | 109.5° | 109.5° |
| H15 | C21 | H17 | 109.5° | 109.4° |
| H16 | C21 | H17 | 109.5° | 109.4° |
| H18 | C22 | H19 | 109.5° | 109.4° |
| H18 | C22 | H20 | 109.5° | 109.5° |
| H19 | C22 | H20 | 109.4° | 109.5° |
| H22 | N27 | H23 | 109.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | O15 | C14 | C13 | 82.9° | 0.0° |
| C16 | O15 | C14 | C17 | 96.8° | 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 | 179.8° | 180.0° |
| O15 | C14 | C13 | C12 | 179.7° | 179.9° |
| O15 | C14 | C17 | C18 | 0.5° | 0.0° |
| O15 | C14 | C17 | C24 | 179.9° | 180.0° |
| O15 | C14 | C13 | H9 | 0.3° | 0.0° |
| C14 | O15 | C16 | H10 | 180.0° | 60.0° |
| C14 | O15 | C16 | H11 | 60.0° | 60.1° |
| C14 | O15 | C16 | H12 | 60.0° | 180.0° |
| C14 | C13 | C12 | H9 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.4° | 0.0° |
| C13 | C14 | C17 | C18 | 179.8° | 180.0° |
| C13 | C14 | C17 | C24 | 0.2° | 0.0° |
| C14 | C13 | C12 | H8 | 179.6° | 180.0° |
| C12 | C13 | C14 | C17 | 0.1° | 0.0° |
| C13 | C12 | C11 | H8 | 180.0° | 179.9° |
| C13 | C12 | C11 | C24 | 0.3° | 0.0° |
| C13 | C12 | C11 | C9 | 179.7° | 179.8° |
| C14 | C17 | C18 | C24 | 179.6° | 180.0° |
| C14 | C17 | C18 | C19 | 157.0° | 163.7° |
| C14 | C17 | C24 | C11 | 0.2° | 0.0° |
| C14 | C17 | C24 | O23 | 179.7° | 179.9° |
| C17 | C14 | C13 | H9 | 179.9° | 180.0° |
| C14 | C17 | C18 | H13 | 23.0° | 16.3° |
| C12 | C11 | C24 | C17 | 0.0° | 0.0° |
| C12 | C11 | C24 | C9 | 179.4° | 179.7° |
| C12 | C11 | C24 | O23 | 179.5° | 179.9° |
| C12 | C11 | C9 | O10 | 39.4° | 179.7° |
| C12 | C11 | C9 | C8 | 141.1° | 0.3° |
| C11 | C12 | C13 | H9 | 179.6° | 180.0° |
| C17 | C18 | C19 | H13 | 180.0° | 180.0° |
| C18 | C17 | C24 | C11 | 179.8° | 180.0° |
| C18 | C17 | C24 | O23 | 0.7° | 0.1° |
| C17 | C18 | C19 | C20 | 12.7° | 0.6° |
| C17 | C18 | C19 | H14 | 167.3° | 179.4° |
| C24 | C17 | C18 | C19 | 22.6° | 16.3° |
| C17 | C24 | C11 | O23 | 179.5° | 179.9° |
| C17 | C24 | C11 | C9 | 179.4° | 179.7° |
| C17 | C24 | O23 | C20 | 33.9° | 33.7° |
| C24 | C17 | C18 | H13 | 157.4° | 163.7° |
| C18 | C19 | C20 | H14 | 180.0° | 180.0° |
| C18 | C19 | C20 | C22 | 102.3° | 89.1° |
| C18 | C19 | C20 | O23 | 19.1° | 31.1° |
| C18 | C19 | C20 | C21 | 144.0° | 151.4° |
| C24 | C11 | C9 | O10 | 141.3° | 0.0° |
| C11 | C24 | O23 | C20 | 146.6° | 146.4° |
| C24 | C11 | C9 | C8 | 38.2° | 180.0° |
| C24 | C11 | C12 | H8 | 179.7° | 179.9° |
| C9 | C11 | C24 | O23 | 0.1° | 0.2° |
| C11 | C9 | O10 | C8 | 179.5° | 180.0° |
| C11 | C9 | C8 | C7 | 37.7° | 180.0° |
| C11 | C9 | C8 | H7 | 142.3° | 0.1° |
| C9 | C11 | C12 | H8 | 0.3° | 0.3° |
| C24 | O23 | C20 | C19 | 41.0° | 48.0° |
| C24 | O23 | C20 | C22 | 85.8° | 72.2° |
| C24 | O23 | C20 | C21 | 166.5° | 168.3° |
| C19 | C20 | C22 | O23 | 124.6° | 121.0° |
| C19 | C20 | C22 | C21 | 120.3° | 119.5° |
| C19 | C20 | O23 | C21 | 125.5° | 120.3° |
| C20 | C19 | C18 | H13 | 167.3° | 179.4° |
| C19 | C20 | C21 | H15 | 180.0° | 60.0° |
| C19 | C20 | C21 | H16 | 60.0° | 179.9° |
| 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 | C9 | C8 | C7 | 142.8° | 0.0° |
| O10 | C9 | C8 | H7 | 37.2° | 179.9° |
| C22 | C20 | O23 | C21 | 107.7° | 119.5° |
| C22 | C20 | C19 | H14 | 77.8° | 90.9° |
| C22 | C20 | C21 | H15 | 57.0° | 179.4° |
| C22 | C20 | C21 | H16 | 63.0° | 60.5° |
| C22 | C20 | C21 | H17 | 177.0° | 59.5° |
| C20 | C22 | H18 | H19 | 120.0° | 119.9° |
| C20 | C22 | H18 | H20 | 120.0° | 120.0° |
| C20 | C22 | H19 | H20 | 120.0° | 120.0° |
| O23 | C20 | C19 | H14 | 160.9° | 148.8° |
| O23 | C20 | C21 | H15 | 54.4° | 61.1° |
| O23 | C20 | C21 | H16 | 174.4° | 59.0° |
| O23 | C20 | C21 | H17 | 65.6° | 178.9° |
| O23 | C20 | C22 | H18 | 55.4° | 178.9° |
| O23 | C20 | C22 | H19 | 64.7° | 59.0° |
| O23 | C20 | C22 | H20 | 175.4° | 61.0° |
| C21 | C20 | C19 | H14 | 36.0° | 28.5° |
| 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 | 59.7° | 59.4° |
| C21 | C20 | C22 | H19 | 179.7° | 60.5° |
| C21 | C20 | C22 | H20 | 60.3° | 179.5° |
| C9 | C8 | C7 | H7 | 180.0° | 179.9° |
| C9 | C8 | C7 | C6 | 177.7° | 180.0° |
| C9 | C8 | C7 | H6 | 2.3° | 0.0° |
| C8 | C7 | C6 | H6 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 162.5° | 0.0° |
| C8 | C7 | C6 | C25 | 16.2° | 180.0° |
| C7 | C6 | C5 | C25 | 178.7° | 179.9° |
| C7 | C6 | C5 | C4 | 179.8° | 180.0° |
| C7 | C6 | C25 | C26 | 179.7° | 180.0° |
| C7 | C6 | C5 | H5 | 0.2° | 0.0° |
| C6 | C7 | C8 | H7 | 2.3° | 0.1° |
| C7 | C6 | C25 | H21 | 0.3° | 0.1° |
| C6 | C5 | C4 | H5 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.1° | 0.0° |
| C5 | C6 | C25 | C26 | 1.7° | 0.0° |
| C6 | C5 | C4 | H4 | 179.9° | 180.0° |
| C5 | C6 | C7 | H6 | 17.5° | 180.0° |
| C5 | C6 | C25 | H21 | 178.3° | 180.0° |
| C4 | C5 | C6 | C25 | 1.0° | 0.0° |
| C5 | C4 | C3 | H4 | 180.0° | 180.0° |
| C5 | C4 | C3 | C26 | 0.6° | 0.0° |
| C5 | C4 | C3 | O2 | 179.5° | 179.7° |
| C6 | C25 | C26 | H21 | 180.0° | 179.9° |
| C6 | C25 | C26 | C3 | 1.2° | 0.0° |
| C6 | C25 | C26 | N27 | 179.5° | 179.7° |
| C25 | C6 | C5 | H5 | 179.0° | 180.0° |
| C25 | C6 | C7 | H6 | 163.8° | 0.0° |
| C4 | C3 | C26 | C25 | 0.0° | 0.0° |
| C4 | C3 | C26 | O2 | 178.9° | 179.7° |
| C4 | C3 | C26 | N27 | 179.4° | 179.7° |
| C4 | C3 | O2 | C1 | 48.1° | 0.3° |
| C3 | C4 | C5 | H5 | 179.9° | 180.0° |
| C25 | C26 | C3 | N27 | 179.3° | 179.7° |
| C25 | C26 | C3 | O2 | 178.9° | 179.7° |
| C25 | C26 | N27 | H22 | 180.0° | 179.7° |
| C25 | C26 | N27 | H23 | 60.0° | 0.2° |
| C26 | C3 | O2 | C1 | 133.0° | 180.0° |
| C26 | C3 | C4 | H4 | 179.4° | 180.0° |
| C3 | C26 | C25 | H21 | 178.8° | 179.9° |
| C3 | C26 | N27 | H22 | 0.7° | 0.0° |
| C3 | C26 | N27 | H23 | 120.7° | 180.0° |
| O2 | C3 | C26 | N27 | 0.5° | 0.0° |
| C3 | O2 | C1 | H1 | 180.0° | 60.0° |
| C3 | O2 | C1 | H2 | 60.0° | 60.0° |
| C3 | O2 | C1 | H3 | 60.0° | 180.0° |
| O2 | C3 | C4 | H4 | 0.5° | 0.3° |
| N27 | C26 | C25 | H21 | 0.5° | 0.3° |
| C26 | N27 | H22 | H23 | 120.0° | 180.0° |
| O2 | C1 | H1 | H2 | 120.0° | 120.0° |
| O2 | C1 | H1 | H3 | 120.0° | 120.0° |
| O2 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | C4 | C5 | H5 | 0.1° | 0.0° |
| H6 | C7 | C8 | H7 | 177.7° | 179.9° |
| H8 | C12 | C13 | H9 | 0.4° | 0.1° |
| H10 | C16 | H11 | H12 | 120.0° | 120.0° |
| H13 | C18 | C19 | H14 | 12.7° | 0.6° |
| H15 | C21 | H16 | H17 | 120.0° | 120.0° |
| H18 | C22 | H19 | H20 | 120.0° | 120.0° |
