YK0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C22 | sing | 1.43Å | 1.44Å | |
| C23 | C24 | doub | 1.38Å | 1.37Å | Aromatic |
| C23 | C21 | sing | 1.38Å | 1.37Å | Aromatic |
| C22 | C21 | sing | 1.51Å | 1.50Å | |
| C24 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | N2 | sing | 1.34Å | 1.34Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | N2 | sing | 1.40Å | 1.39Å | |
| C18 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| O2 | C11 | doub | 1.22Å | 1.21Å | |
| C20 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| N2 | N1 | sing | 1.40Å | 1.38Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.41Å | 1.41Å | Aromatic |
| C8 | C6 | sing | 1.47Å | 1.45Å | Aromatic |
| C9 | C10 | doub | 1.36Å | 1.36Å | Aromatic |
| C11 | C12 | sing | 1.48Å | 1.47Å | |
| C11 | N3 | sing | 1.35Å | 1.35Å | |
| C14 | C15 | sing | 1.39Å | 1.37Å | Aromatic |
| C12 | N4 | doub | 1.33Å | 1.31Å | Aromatic |
| N1 | C6 | doub | 1.32Å | 1.31Å | Aromatic |
| C10 | N3 | sing | 1.40Å | 1.40Å | |
| C10 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
| C6 | C5 | sing | 1.41Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.38Å | Aromatic |
| N4 | C16 | sing | 1.31Å | 1.31Å | Aromatic |
| C4 | C5 | doub | 1.36Å | 1.34Å | Aromatic |
| C4 | C2 | sing | 1.51Å | 1.51Å | |
| C16 | C17 | sing | 1.51Å | 1.49Å | |
| C2 | C1 | sing | 1.53Å | 1.51Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | O1 | sing | 1.43Å | 1.42Å | |
| C17 | F1 | sing | 1.40Å | 1.39Å | |
| C17 | F2 | sing | 1.40Å | 1.38Å | |
| C17 | F3 | sing | 1.40Å | 1.39Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C20 | H6 | sing | 1.08Å | 1.08Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| C22 | H8 | sing | 1.09Å | 1.10Å | |
| C24 | H9 | sing | 1.08Å | 1.08Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| O1 | H16 | sing | 0.97Å | 0.95Å | |
| C9 | H17 | sing | 1.08Å | 1.08Å | |
| C14 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| O3 | H20 | sing | 0.97Å | 0.95Å | |
| C23 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C22 | C21 | 104.9° | 109.5° |
| O3 | C22 | H7 | 110.6° | 109.4° |
| O3 | C22 | H8 | 110.6° | 109.5° |
| C22 | O3 | H20 | 109.5° | 114.0° |
| C24 | C23 | C21 | 120.5° | 120.1° |
| C23 | C24 | C18 | 120.2° | 119.8° |
| C23 | C24 | H9 | 119.9° | 120.1° |
| C24 | C23 | H21 | 119.8° | 119.9° |
| C23 | C21 | C22 | 117.5° | 120.0° |
| C23 | C21 | C20 | 120.0° | 120.1° |
| C21 | C23 | H21 | 119.8° | 119.9° |
| C22 | C21 | C20 | 122.5° | 119.9° |
| C21 | C22 | H7 | 110.6° | 109.4° |
| C21 | C22 | H8 | 110.6° | 109.5° |
| C24 | C18 | N2 | 120.8° | 120.0° |
| C24 | C18 | C19 | 119.6° | 119.9° |
| C18 | C24 | H9 | 119.9° | 120.1° |
| C21 | C20 | C19 | 120.0° | 120.0° |
| C21 | C20 | H6 | 120.0° | 120.0° |
| N2 | C7 | C8 | 107.4° | 107.9° |
| C7 | N2 | C18 | 127.7° | 125.0° |
| C7 | N2 | N1 | 109.8° | 109.9° |
| N2 | C7 | H3 | 126.3° | 126.1° |
| C7 | C8 | C9 | 135.5° | 134.7° |
| C7 | C8 | C6 | 106.4° | 106.4° |
| C8 | C7 | H3 | 126.3° | 126.0° |
| N2 | C18 | C19 | 119.4° | 120.1° |
| C18 | N2 | N1 | 122.4° | 125.1° |
| C18 | C19 | C20 | 119.7° | 119.9° |
| C18 | C19 | H19 | 120.2° | 120.1° |
| O2 | C11 | C12 | 121.8° | 120.0° |
| O2 | C11 | N3 | 125.4° | 120.0° |
| C19 | C20 | H6 | 120.0° | 120.0° |
| C20 | C19 | H19 | 120.1° | 120.0° |
| N2 | N1 | C6 | 109.1° | 109.0° |
| C14 | C13 | C12 | 119.7° | 119.1° |
| C13 | C14 | C15 | 118.3° | 118.4° |
| C14 | C13 | H4 | 120.1° | 120.4° |
| C13 | C14 | H18 | 120.8° | 120.8° |
| C13 | C12 | C11 | 122.2° | 119.7° |
| C13 | C12 | N4 | 120.3° | 120.5° |
| C12 | C13 | H4 | 120.1° | 120.5° |
| C9 | C8 | C6 | 118.1° | 118.8° |
| C8 | C9 | C10 | 120.2° | 119.5° |
| C8 | C9 | H17 | 119.9° | 120.3° |
| C8 | C6 | N1 | 107.2° | 106.8° |
| C8 | C6 | C5 | 119.6° | 118.7° |
| C9 | C10 | N3 | 120.9° | 119.2° |
| C9 | C10 | C4 | 120.4° | 121.6° |
| C10 | C9 | H17 | 119.9° | 120.2° |
| C12 | C11 | N3 | 112.8° | 120.0° |
| C11 | C12 | N4 | 117.4° | 119.7° |
| C11 | N3 | C10 | 128.9° | 120.0° |
| C11 | N3 | H1 | 115.6° | 119.9° |
| C14 | C15 | C16 | 118.4° | 119.3° |
| C14 | C15 | H5 | 120.8° | 120.3° |
| C15 | C14 | H18 | 120.8° | 120.7° |
| C12 | N4 | C16 | 121.5° | 121.6° |
| N1 | C6 | C5 | 133.2° | 134.5° |
| N3 | C10 | C4 | 118.6° | 119.2° |
| C10 | N3 | H1 | 115.6° | 120.0° |
| C10 | C4 | C5 | 121.5° | 121.8° |
| C10 | C4 | C2 | 121.6° | 119.1° |
| C6 | C5 | C4 | 120.2° | 119.7° |
| C6 | C5 | H2 | 119.9° | 120.1° |
| C15 | C16 | N4 | 121.7° | 120.9° |
| C15 | C16 | C17 | 121.9° | 119.5° |
| C16 | C15 | H5 | 120.8° | 120.3° |
| N4 | C16 | C17 | 116.4° | 119.6° |
| C5 | C4 | C2 | 116.9° | 119.1° |
| C4 | C5 | H2 | 119.9° | 120.2° |
| C4 | C2 | C1 | 109.4° | 109.5° |
| C4 | C2 | C3 | 111.3° | 109.4° |
| C4 | C2 | O1 | 111.2° | 109.5° |
| C16 | C17 | F1 | 110.1° | 109.5° |
| C16 | C17 | F2 | 111.2° | 109.5° |
| C16 | C17 | F3 | 106.7° | 109.5° |
| C1 | C2 | C3 | 113.3° | 109.5° |
| C1 | C2 | O1 | 109.2° | 109.5° |
| C2 | C1 | H10 | 109.5° | 109.5° |
| C2 | C1 | H11 | 109.4° | 109.5° |
| C2 | C1 | H12 | 109.5° | 109.4° |
| C3 | C2 | O1 | 102.3° | 109.5° |
| C2 | C3 | H13 | 109.5° | 109.5° |
| C2 | C3 | H14 | 109.4° | 109.5° |
| C2 | C3 | H15 | 109.5° | 109.5° |
| C2 | O1 | H16 | 109.5° | 114.0° |
| F1 | C17 | F2 | 108.5° | 109.4° |
| F1 | C17 | F3 | 111.3° | 109.5° |
| F2 | C17 | F3 | 109.2° | 109.5° |
| H7 | C22 | H8 | 109.5° | 109.5° |
| H10 | C1 | H11 | 109.5° | 109.5° |
| H10 | C1 | H12 | 109.5° | 109.5° |
| H11 | C1 | H12 | 109.5° | 109.5° |
| H13 | C3 | H14 | 109.5° | 109.5° |
| H13 | C3 | H15 | 109.4° | 109.4° |
| H14 | C3 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C22 | C21 | C23 | 65.5° | 89.9° |
| O3 | C22 | C21 | H7 | 119.3° | 119.9° |
| O3 | C22 | C21 | H8 | 119.3° | 120.0° |
| O3 | C22 | C21 | C20 | 112.5° | 90.0° |
| O3 | C22 | H7 | H8 | 122.1° | 120.0° |
| C24 | C23 | C21 | H21 | 180.0° | 179.8° |
| C24 | C23 | C21 | C22 | 179.7° | 180.0° |
| C23 | C24 | C18 | H9 | 180.0° | 179.4° |
| C24 | C23 | C21 | C20 | 1.7° | 0.1° |
| C23 | C24 | C18 | N2 | 177.4° | 179.5° |
| C23 | C24 | C18 | C19 | 2.3° | 0.6° |
| C23 | C21 | C22 | C20 | 178.0° | 179.9° |
| C21 | C23 | C24 | C18 | 0.1° | 0.3° |
| C23 | C21 | C20 | C19 | 0.8° | 0.1° |
| C23 | C21 | C20 | H6 | 179.2° | 179.7° |
| C23 | C21 | C22 | H7 | 53.8° | 30.0° |
| C23 | C21 | C22 | H8 | 175.2° | 150.0° |
| C21 | C23 | C24 | H9 | 179.9° | 179.7° |
| C22 | C21 | C20 | C19 | 178.8° | 180.0° |
| C22 | C21 | C20 | H6 | 1.2° | 0.2° |
| C21 | C22 | H7 | H8 | 122.1° | 120.0° |
| C21 | C22 | O3 | H20 | 180.0° | 180.0° |
| C22 | C21 | C23 | H21 | 0.3° | 0.2° |
| C24 | C18 | N2 | C7 | 11.6° | 179.9° |
| C24 | C18 | N2 | C19 | 175.1° | 179.9° |
| C24 | C18 | C19 | C20 | 3.1° | 0.6° |
| C24 | C18 | N2 | N1 | 171.0° | 0.1° |
| C24 | C18 | C19 | H19 | 176.9° | 179.4° |
| C18 | C24 | C23 | H21 | 179.9° | 179.9° |
| C21 | C20 | C19 | C18 | 1.6° | 0.2° |
| C21 | C20 | C19 | H6 | 180.0° | 179.8° |
| C20 | C21 | C22 | H7 | 128.3° | 150.1° |
| C20 | C21 | C22 | H8 | 6.8° | 30.0° |
| C21 | C20 | C19 | H19 | 178.4° | 179.7° |
| C20 | C21 | C23 | H21 | 178.4° | 179.7° |
| N2 | C7 | C8 | H3 | 180.0° | 180.0° |
| C7 | N2 | C18 | N1 | 177.4° | 180.0° |
| C7 | N2 | C18 | C19 | 163.5° | 0.0° |
| N2 | C7 | C8 | C9 | 179.2° | 180.0° |
| N2 | C7 | C8 | C6 | 0.6° | 0.0° |
| C7 | N2 | N1 | C6 | 1.1° | 0.0° |
| C8 | C7 | N2 | C18 | 176.6° | 180.0° |
| C8 | C7 | N2 | N1 | 1.1° | 0.0° |
| C7 | C8 | C9 | C6 | 179.8° | 179.9° |
| C7 | C8 | C9 | C10 | 179.0° | 180.0° |
| C7 | C8 | C6 | N1 | 0.1° | 0.0° |
| C7 | C8 | C6 | C5 | 179.5° | 180.0° |
| C7 | C8 | C9 | H17 | 1.0° | 0.1° |
| N2 | C18 | C19 | C20 | 178.2° | 179.5° |
| C18 | N2 | N1 | C6 | 176.7° | 180.0° |
| C18 | N2 | C7 | H3 | 3.4° | 0.0° |
| N2 | C18 | C24 | H9 | 2.6° | 0.1° |
| N2 | C18 | C19 | H19 | 1.7° | 0.5° |
| C18 | C19 | C20 | H19 | 180.0° | 179.9° |
| C19 | C18 | N2 | N1 | 13.9° | 180.0° |
| C18 | C19 | C20 | H6 | 178.4° | 180.0° |
| C19 | C18 | C24 | H9 | 177.7° | 180.0° |
| O2 | C11 | C12 | C13 | 34.0° | 0.0° |
| O2 | C11 | C12 | N3 | 179.7° | 179.9° |
| O2 | C11 | C12 | N4 | 148.4° | 179.9° |
| O2 | C11 | N3 | C10 | 2.7° | 5.6° |
| O2 | C11 | N3 | H1 | 177.3° | 174.4° |
| N2 | N1 | C6 | C8 | 0.7° | 0.0° |
| N2 | N1 | C6 | C5 | 178.7° | 180.0° |
| N1 | N2 | C7 | H3 | 179.0° | 180.0° |
| C14 | C13 | C12 | H4 | 180.0° | 179.7° |
| C14 | C13 | C12 | C11 | 178.3° | 180.0° |
| C13 | C14 | C15 | H18 | 180.0° | 180.0° |
| C14 | C13 | C12 | N4 | 0.7° | 0.0° |
| C13 | C14 | C15 | C16 | 0.3° | 0.0° |
| C13 | C14 | C15 | H5 | 179.7° | 180.0° |
| C13 | C12 | C11 | N4 | 177.6° | 180.0° |
| C13 | C12 | C11 | N3 | 146.4° | 180.0° |
| C12 | C13 | C14 | C15 | 0.6° | 0.0° |
| C13 | C12 | N4 | C16 | 0.6° | 0.0° |
| C12 | C13 | C14 | H18 | 179.4° | 180.0° |
| C8 | C9 | C10 | H17 | 180.0° | 179.9° |
| C9 | C8 | C6 | N1 | 179.9° | 180.0° |
| C8 | C9 | C10 | N3 | 177.1° | 179.9° |
| C8 | C9 | C10 | C4 | 0.7° | 0.2° |
| C9 | C8 | C6 | C5 | 0.4° | 0.1° |
| C9 | C8 | C7 | H3 | 0.8° | 0.0° |
| C6 | C8 | C9 | C10 | 0.8° | 0.1° |
| C8 | C6 | N1 | C5 | 179.4° | 179.9° |
| C8 | C6 | C5 | C4 | 1.6° | 0.1° |
| C8 | C6 | C5 | H2 | 178.4° | 180.0° |
| C6 | C8 | C7 | H3 | 179.4° | 180.0° |
| C6 | C8 | C9 | H17 | 179.2° | 180.0° |
| C9 | C10 | N3 | C11 | 13.2° | 23.6° |
| C9 | C10 | N3 | C4 | 176.5° | 179.8° |
| C9 | C10 | C4 | C5 | 2.7° | 0.2° |
| C9 | C10 | C4 | C2 | 178.9° | 179.9° |
| C9 | C10 | N3 | H1 | 166.8° | 156.4° |
| C12 | C11 | N3 | C10 | 177.7° | 174.3° |
| C11 | C12 | N4 | C16 | 178.2° | 180.0° |
| C12 | C11 | N3 | H1 | 2.3° | 5.6° |
| C11 | C12 | C13 | H4 | 1.7° | 0.2° |
| N3 | C11 | C12 | N4 | 31.3° | 0.0° |
| C11 | N3 | C10 | H1 | 180.0° | 179.9° |
| C11 | N3 | C10 | C4 | 170.3° | 156.2° |
| C14 | C15 | C16 | H5 | 180.0° | 180.0° |
| C14 | C15 | C16 | N4 | 0.1° | 0.0° |
| C14 | C15 | C16 | C17 | 179.2° | 180.0° |
| C15 | C14 | C13 | H4 | 179.4° | 179.7° |
| C12 | N4 | C16 | C15 | 0.3° | 0.0° |
| C12 | N4 | C16 | C17 | 179.4° | 180.0° |
| N4 | C12 | C13 | H4 | 179.3° | 179.7° |
| N1 | C6 | C5 | C4 | 177.8° | 180.0° |
| N1 | C6 | C5 | H2 | 2.2° | 0.1° |
| N3 | C10 | C4 | C5 | 179.2° | 180.0° |
| N3 | C10 | C4 | C2 | 2.3° | 0.1° |
| N3 | C10 | C9 | H17 | 2.9° | 0.2° |
| C10 | C4 | C5 | C6 | 3.1° | 0.2° |
| C10 | C4 | C5 | C2 | 178.5° | 179.9° |
| C10 | C4 | C2 | C1 | 66.5° | 66.0° |
| C10 | C4 | C2 | C3 | 59.5° | 54.0° |
| C10 | C4 | C2 | O1 | 172.8° | 174.0° |
| C4 | C10 | N3 | H1 | 9.7° | 23.9° |
| C10 | C4 | C5 | H2 | 176.9° | 179.9° |
| C4 | C10 | C9 | H17 | 179.3° | 179.9° |
| C6 | C5 | C4 | H2 | 180.0° | 179.9° |
| C6 | C5 | C4 | C2 | 178.4° | 179.9° |
| C15 | C16 | N4 | C17 | 179.2° | 180.0° |
| C15 | C16 | C17 | F1 | 112.9° | 90.0° |
| C15 | C16 | C17 | F2 | 7.3° | 150.0° |
| C15 | C16 | C17 | F3 | 126.3° | 30.0° |
| C16 | C15 | C14 | H18 | 179.7° | 179.9° |
| N4 | C16 | C17 | F1 | 67.9° | 90.0° |
| N4 | C16 | C17 | F2 | 171.8° | 30.0° |
| N4 | C16 | C17 | F3 | 52.9° | 150.0° |
| N4 | C16 | C15 | H5 | 179.9° | 180.0° |
| C5 | C4 | C2 | C1 | 112.0° | 113.9° |
| C5 | C4 | C2 | C3 | 122.0° | 126.1° |
| C5 | C4 | C2 | O1 | 8.7° | 6.1° |
| C4 | C2 | C1 | C3 | 124.9° | 120.0° |
| C4 | C2 | C1 | O1 | 121.9° | 120.0° |
| C4 | C2 | C3 | O1 | 118.8° | 120.0° |
| C2 | C4 | C5 | H2 | 1.6° | 0.1° |
| C4 | C2 | C1 | H10 | 180.0° | 54.1° |
| C4 | C2 | C1 | H11 | 60.0° | 174.2° |
| C4 | C2 | C1 | H12 | 60.0° | 65.9° |
| C4 | C2 | C3 | H13 | 180.0° | 64.9° |
| C4 | C2 | C3 | H14 | 60.0° | 175.0° |
| C4 | C2 | C3 | H15 | 60.0° | 55.0° |
| C4 | C2 | O1 | H16 | 180.0° | 59.9° |
| C16 | C17 | F1 | F2 | 121.9° | 120.0° |
| C16 | C17 | F1 | F3 | 118.0° | 120.1° |
| C16 | C17 | F2 | F3 | 117.4° | 120.1° |
| C17 | C16 | C15 | H5 | 0.8° | 0.0° |
| C1 | C2 | C3 | O1 | 117.4° | 120.0° |
| C2 | C1 | H10 | H11 | 120.0° | 120.0° |
| C2 | C1 | H10 | H12 | 120.0° | 120.0° |
| C2 | C1 | H11 | H12 | 120.0° | 120.0° |
| C1 | C2 | C3 | H13 | 56.1° | 175.1° |
| C1 | C2 | C3 | H14 | 176.2° | 55.0° |
| C1 | C2 | C3 | H15 | 63.8° | 65.0° |
| C1 | C2 | O1 | H16 | 59.2° | 180.0° |
| C3 | C2 | C1 | H10 | 55.1° | 65.8° |
| C3 | C2 | C1 | H11 | 64.9° | 54.2° |
| C3 | C2 | C1 | H12 | 175.1° | 174.2° |
| C2 | C3 | H13 | H14 | 120.0° | 120.0° |
| C2 | C3 | H13 | H15 | 120.0° | 120.0° |
| C2 | C3 | H14 | H15 | 120.0° | 120.0° |
| C3 | C2 | O1 | H16 | 61.1° | 60.0° |
| O1 | C2 | C1 | H10 | 58.1° | 174.1° |
| O1 | C2 | C1 | H11 | 178.1° | 65.8° |
| O1 | C2 | C1 | H12 | 61.9° | 54.1° |
| O1 | C2 | C3 | H13 | 61.2° | 55.0° |
| O1 | C2 | C3 | H14 | 58.8° | 65.0° |
| O1 | C2 | C3 | H15 | 178.8° | 175.0° |
| F1 | C17 | F2 | F3 | 121.4° | 119.9° |
| H4 | C13 | C14 | H18 | 0.6° | 0.2° |
| H5 | C15 | C14 | H18 | 0.3° | 0.0° |
| H6 | C20 | C19 | H19 | 1.6° | 0.1° |
| H7 | C22 | O3 | H20 | 60.7° | 60.1° |
| H8 | C22 | O3 | H20 | 60.7° | 59.9° |
| H9 | C24 | C23 | H21 | 0.1° | 0.5° |
| H10 | C1 | H11 | H12 | 120.0° | 120.0° |
| H13 | C3 | H14 | H15 | 120.0° | 120.0° |
