YN9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | C17 | sing | 1.51Å | 1.53Å | |
| C17 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C21 | sing | 1.38Å | 1.43Å | Aromatic |
| C20 | C10 | sing | 1.38Å | 1.45Å | Aromatic |
| C21 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C3 | sing | 1.39Å | 1.45Å | Aromatic |
| C3 | C1 | sing | 1.48Å | 1.58Å | |
| C7 | C1 | doub | 1.39Å | 1.41Å | Aromatic |
| C7 | C18 | sing | 1.38Å | 1.45Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.48Å | Aromatic |
| C18 | C19 | doub | 1.39Å | 1.37Å | Aromatic |
| C2 | C4 | sing | 1.51Å | 1.58Å | |
| C2 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C19 | F1 | sing | 1.35Å | 1.41Å | |
| C4 | O1 | sing | 1.43Å | 1.44Å | |
| O1 | C9 | sing | 1.36Å | 1.41Å | |
| C9 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C16 | sing | 1.39Å | 1.43Å | Aromatic |
| C15 | C13 | sing | 1.38Å | 1.44Å | Aromatic |
| C16 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C5 | sing | 1.38Å | 1.43Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.55Å | |
| C12 | C6 | sing | 1.53Å | 1.52Å | |
| C12 | C23 | sing | 1.51Å | 1.57Å | |
| O3 | C23 | doub | 1.21Å | 1.26Å | |
| C23 | O2 | sing | 1.34Å | 1.27Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O2 | H5 | sing | 0.97Å | 0.95Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C20 | H15 | sing | 1.08Å | 1.08Å | |
| C21 | H16 | sing | 1.08Å | 1.08Å | |
| C22 | H17 | sing | 1.09Å | 1.10Å | |
| C22 | H18 | sing | 1.09Å | 1.10Å | |
| C22 | H19 | sing | 1.09Å | 1.10Å | |
| C7 | H20 | sing | 1.08Å | 1.08Å | |
| C8 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | C17 | C20 | 120.1° | 119.9° |
| C22 | C17 | C21 | 122.5° | 119.9° |
| C17 | C22 | H17 | 109.5° | 109.5° |
| C17 | C22 | H18 | 109.5° | 109.5° |
| C17 | C22 | H19 | 109.5° | 109.5° |
| C20 | C17 | C21 | 117.4° | 120.2° |
| C17 | C20 | C10 | 121.2° | 120.1° |
| C17 | C20 | H15 | 119.4° | 119.9° |
| C17 | C21 | C11 | 121.1° | 120.1° |
| C17 | C21 | H16 | 119.4° | 119.9° |
| C20 | C10 | C3 | 122.4° | 119.8° |
| C20 | C10 | H6 | 118.8° | 120.0° |
| C10 | C20 | H15 | 119.4° | 120.0° |
| C21 | C11 | C3 | 122.7° | 119.9° |
| C21 | C11 | H7 | 118.7° | 120.0° |
| C11 | C21 | H16 | 119.5° | 120.0° |
| C10 | C3 | C11 | 115.3° | 119.8° |
| C10 | C3 | C1 | 120.6° | 120.1° |
| C3 | C10 | H6 | 118.8° | 120.1° |
| C11 | C3 | C1 | 124.2° | 120.1° |
| C3 | C11 | H7 | 118.6° | 120.1° |
| C3 | C1 | C7 | 119.3° | 120.1° |
| C3 | C1 | C2 | 125.3° | 120.1° |
| C1 | C7 | C18 | 123.5° | 119.9° |
| C7 | C1 | C2 | 115.5° | 119.8° |
| C1 | C7 | H20 | 118.3° | 120.1° |
| C7 | C18 | C19 | 116.1° | 120.1° |
| C7 | C18 | H14 | 122.0° | 119.9° |
| C18 | C7 | H20 | 118.2° | 120.1° |
| C1 | C2 | C4 | 125.3° | 120.1° |
| C1 | C2 | C8 | 121.3° | 119.9° |
| C18 | C19 | C8 | 124.5° | 120.2° |
| C18 | C19 | F1 | 117.7° | 119.9° |
| C19 | C18 | H14 | 121.9° | 120.0° |
| C4 | C2 | C8 | 113.4° | 120.0° |
| C2 | C4 | O1 | 110.5° | 109.5° |
| C2 | C4 | H3 | 109.2° | 109.5° |
| C2 | C4 | H4 | 109.2° | 109.5° |
| C2 | C8 | C19 | 119.1° | 120.1° |
| C2 | C8 | H21 | 120.4° | 119.9° |
| C8 | C19 | F1 | 117.8° | 119.9° |
| C19 | C8 | H21 | 120.5° | 120.0° |
| C4 | O1 | C9 | 121.6° | 117.0° |
| O1 | C4 | H3 | 109.2° | 109.4° |
| O1 | C4 | H4 | 109.2° | 109.4° |
| O1 | C9 | C15 | 118.5° | 120.1° |
| O1 | C9 | C16 | 122.3° | 120.0° |
| C15 | C9 | C16 | 119.2° | 119.9° |
| C9 | C15 | C13 | 120.2° | 119.9° |
| C9 | C15 | H12 | 119.9° | 120.0° |
| C9 | C16 | C14 | 119.8° | 119.9° |
| C9 | C16 | H13 | 120.1° | 120.0° |
| C15 | C13 | C5 | 121.5° | 120.1° |
| C15 | C13 | H10 | 119.2° | 120.0° |
| C13 | C15 | H12 | 119.9° | 120.0° |
| C16 | C14 | C5 | 122.2° | 120.1° |
| C16 | C14 | H11 | 118.9° | 120.0° |
| C14 | C16 | H13 | 120.1° | 120.1° |
| C13 | C5 | C14 | 117.1° | 120.0° |
| C13 | C5 | C6 | 119.9° | 119.9° |
| C5 | C13 | H10 | 119.2° | 119.9° |
| C14 | C5 | C6 | 123.0° | 120.0° |
| C5 | C14 | H11 | 118.9° | 119.9° |
| C5 | C6 | C12 | 113.0° | 109.5° |
| C5 | C6 | H1 | 108.6° | 109.4° |
| C5 | C6 | H2 | 108.6° | 109.5° |
| C6 | C12 | C23 | 112.1° | 109.4° |
| C12 | C6 | H1 | 108.6° | 109.5° |
| C12 | C6 | H2 | 108.6° | 109.5° |
| C6 | C12 | H8 | 108.8° | 109.4° |
| C6 | C12 | H9 | 108.8° | 109.5° |
| C12 | C23 | O3 | 118.9° | 120.0° |
| C12 | C23 | O2 | 119.3° | 120.0° |
| C23 | C12 | H8 | 108.8° | 109.4° |
| C23 | C12 | H9 | 108.8° | 109.5° |
| O3 | C23 | O2 | 121.8° | 120.0° |
| C23 | O2 | H5 | 109.5° | 116.9° |
| H1 | C6 | H2 | 109.5° | 109.5° |
| H3 | C4 | H4 | 109.5° | 109.5° |
| H8 | C12 | H9 | 109.4° | 109.5° |
| H17 | C22 | H18 | 109.4° | 109.5° |
| H17 | C22 | H19 | 109.5° | 109.5° |
| H18 | C22 | H19 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | C17 | C20 | C21 | 179.9° | 179.7° |
| C22 | C17 | C20 | C10 | 179.8° | 180.0° |
| C22 | C17 | C21 | C11 | 179.7° | 180.0° |
| C22 | C17 | C20 | H15 | 0.2° | 0.3° |
| C22 | C17 | C21 | H16 | 0.3° | 0.2° |
| C17 | C22 | H17 | H18 | 120.0° | 120.1° |
| C17 | C22 | H17 | H19 | 120.0° | 120.0° |
| C17 | C22 | H18 | H19 | 120.0° | 119.9° |
| C17 | C20 | C10 | H15 | 180.0° | 179.8° |
| C20 | C17 | C21 | C11 | 0.1° | 0.3° |
| C17 | C20 | C10 | C3 | 0.2° | 0.0° |
| C17 | C20 | C10 | H6 | 179.8° | 180.0° |
| C20 | C17 | C21 | H16 | 179.8° | 180.0° |
| C20 | C17 | C22 | H17 | 89.9° | 90.0° |
| C20 | C17 | C22 | H18 | 150.1° | 150.0° |
| C20 | C17 | C22 | H19 | 30.1° | 30.1° |
| C21 | C17 | C20 | C10 | 0.1° | 0.3° |
| C17 | C21 | C11 | H16 | 180.0° | 179.7° |
| C17 | C21 | C11 | C3 | 0.3° | 0.1° |
| C17 | C21 | C11 | H7 | 179.7° | 179.9° |
| C21 | C17 | C20 | H15 | 179.9° | 180.0° |
| C21 | C17 | C22 | H17 | 89.9° | 89.7° |
| C21 | C17 | C22 | H18 | 30.1° | 30.3° |
| C21 | C17 | C22 | H19 | 150.0° | 150.2° |
| C20 | C10 | C3 | H6 | 180.0° | 180.0° |
| C20 | C10 | C3 | C11 | 0.3° | 0.2° |
| C20 | C10 | C3 | C1 | 179.7° | 180.0° |
| C21 | C11 | C3 | C10 | 0.4° | 0.2° |
| C21 | C11 | C3 | H7 | 180.0° | 179.9° |
| C21 | C11 | C3 | C1 | 179.7° | 180.0° |
| C10 | C3 | C11 | C1 | 179.9° | 179.8° |
| C10 | C3 | C1 | C7 | 38.5° | 50.0° |
| C10 | C3 | C1 | C2 | 141.3° | 130.0° |
| C10 | C3 | C11 | H7 | 179.6° | 179.7° |
| C3 | C10 | C20 | H15 | 179.8° | 179.8° |
| C11 | C3 | C1 | C7 | 141.4° | 129.7° |
| C11 | C3 | C1 | C2 | 38.8° | 50.2° |
| C11 | C3 | C10 | H6 | 179.6° | 179.8° |
| C3 | C11 | C21 | H16 | 179.7° | 179.8° |
| C3 | C1 | C7 | C2 | 179.8° | 180.0° |
| C3 | C1 | C7 | C18 | 180.0° | 180.0° |
| C3 | C1 | C2 | C4 | 0.7° | 0.1° |
| C3 | C1 | C2 | C8 | 179.7° | 179.8° |
| C1 | C3 | C10 | H6 | 0.3° | 0.0° |
| C1 | C3 | C11 | H7 | 0.3° | 0.1° |
| C3 | C1 | C7 | H20 | 0.0° | 0.0° |
| C1 | C7 | C18 | H20 | 180.0° | 180.0° |
| C1 | C7 | C18 | C19 | 0.0° | 0.3° |
| C7 | C1 | C2 | C4 | 179.5° | 180.0° |
| C7 | C1 | C2 | C8 | 0.5° | 0.3° |
| C1 | C7 | C18 | H14 | 180.0° | 180.0° |
| C18 | C7 | C1 | C2 | 0.2° | 0.0° |
| C7 | C18 | C19 | H14 | 180.0° | 179.7° |
| C7 | C18 | C19 | C8 | 0.1° | 0.3° |
| C7 | C18 | C19 | F1 | 179.8° | 179.7° |
| C1 | C2 | C4 | C8 | 179.1° | 179.7° |
| C1 | C2 | C8 | C19 | 0.5° | 0.2° |
| C1 | C2 | C4 | O1 | 145.1° | 179.7° |
| C1 | C2 | C4 | H3 | 94.8° | 59.7° |
| C1 | C2 | C4 | H4 | 24.9° | 60.3° |
| C2 | C1 | C7 | H20 | 179.9° | 180.0° |
| C1 | C2 | C8 | H21 | 179.5° | 179.7° |
| C18 | C19 | C8 | C2 | 0.3° | 0.1° |
| C18 | C19 | C8 | F1 | 179.8° | 180.0° |
| C19 | C18 | C7 | H20 | 180.0° | 179.7° |
| C18 | C19 | C8 | H21 | 179.7° | 180.0° |
| C4 | C2 | C8 | C19 | 179.7° | 179.9° |
| C2 | C4 | O1 | H3 | 120.1° | 120.1° |
| C2 | C4 | O1 | H4 | 120.1° | 120.0° |
| C2 | C4 | O1 | C9 | 169.9° | 180.0° |
| C2 | C4 | H3 | H4 | 119.5° | 120.0° |
| C4 | C2 | C8 | H21 | 0.3° | 0.0° |
| C2 | C8 | C19 | H21 | 180.0° | 179.9° |
| C2 | C8 | C19 | F1 | 179.9° | 180.0° |
| C8 | C2 | C4 | O1 | 34.0° | 0.0° |
| C8 | C2 | C4 | H3 | 86.1° | 120.0° |
| C8 | C2 | C4 | H4 | 154.2° | 120.0° |
| C8 | C19 | C18 | H14 | 179.9° | 180.0° |
| F1 | C19 | C18 | H14 | 0.1° | 0.0° |
| F1 | C19 | C8 | H21 | 0.1° | 0.0° |
| C4 | O1 | C9 | C15 | 15.3° | 180.0° |
| C4 | O1 | C9 | C16 | 164.7° | 0.3° |
| O1 | C4 | H3 | H4 | 119.5° | 119.9° |
| O1 | C9 | C15 | C16 | 179.9° | 179.7° |
| O1 | C9 | C15 | C13 | 180.0° | 180.0° |
| O1 | C9 | C16 | C14 | 179.9° | 180.0° |
| C9 | O1 | C4 | H3 | 49.7° | 59.9° |
| C9 | O1 | C4 | H4 | 70.0° | 60.0° |
| O1 | C9 | C15 | H12 | 0.0° | 0.1° |
| O1 | C9 | C16 | H13 | 0.1° | 0.1° |
| C9 | C15 | C13 | H12 | 180.0° | 180.0° |
| C15 | C9 | C16 | C14 | 0.2° | 0.3° |
| C9 | C15 | C13 | C5 | 0.0° | 0.0° |
| C9 | C15 | C13 | H10 | 180.0° | 180.0° |
| C15 | C9 | C16 | H13 | 179.8° | 179.7° |
| C16 | C9 | C15 | C13 | 0.0° | 0.3° |
| C9 | C16 | C14 | H13 | 180.0° | 179.9° |
| C9 | C16 | C14 | C5 | 0.3° | 0.1° |
| C9 | C16 | C14 | H11 | 179.7° | 180.0° |
| C16 | C9 | C15 | H12 | 180.0° | 179.7° |
| C15 | C13 | C5 | H10 | 180.0° | 179.9° |
| C15 | C13 | C5 | C14 | 0.2° | 0.3° |
| C15 | C13 | C5 | C6 | 180.0° | 180.0° |
| C16 | C14 | C5 | C13 | 0.3° | 0.2° |
| C16 | C14 | C5 | H11 | 180.0° | 180.0° |
| C16 | C14 | C5 | C6 | 179.9° | 180.0° |
| C13 | C5 | C14 | C6 | 179.8° | 179.7° |
| C13 | C5 | C6 | C12 | 112.6° | 90.0° |
| C13 | C5 | C6 | H1 | 126.9° | 150.0° |
| C13 | C5 | C6 | H2 | 8.0° | 30.0° |
| C13 | C5 | C14 | H11 | 179.7° | 179.7° |
| C5 | C13 | C15 | H12 | 180.0° | 179.9° |
| C14 | C5 | C6 | C12 | 67.6° | 90.2° |
| C14 | C5 | C6 | H1 | 52.9° | 29.7° |
| C14 | C5 | C6 | H2 | 171.9° | 149.7° |
| C14 | C5 | C13 | H10 | 179.9° | 179.8° |
| C5 | C14 | C16 | H13 | 179.7° | 180.0° |
| C5 | C6 | C12 | H1 | 120.5° | 119.9° |
| C5 | C6 | C12 | H2 | 120.5° | 120.1° |
| C5 | C6 | C12 | C23 | 168.8° | 180.0° |
| C5 | C6 | H1 | H2 | 118.4° | 120.0° |
| C5 | C6 | C12 | H8 | 70.8° | 60.1° |
| C5 | C6 | C12 | H9 | 48.4° | 60.0° |
| C6 | C5 | C13 | H10 | 0.0° | 0.1° |
| C6 | C5 | C14 | H11 | 0.2° | 0.0° |
| C6 | C12 | C23 | H8 | 120.4° | 119.9° |
| C6 | C12 | C23 | H9 | 120.4° | 120.0° |
| C6 | C12 | C23 | O3 | 177.7° | 0.1° |
| C6 | C12 | C23 | O2 | 2.8° | 180.0° |
| C12 | C6 | H1 | H2 | 118.4° | 120.0° |
| C6 | C12 | H8 | H9 | 118.8° | 120.0° |
| C12 | C23 | O3 | O2 | 179.5° | 179.9° |
| C23 | C12 | C6 | H1 | 48.3° | 60.1° |
| C23 | C12 | C6 | H2 | 70.7° | 59.9° |
| C12 | C23 | O2 | H5 | 179.5° | 180.0° |
| C23 | C12 | H8 | H9 | 118.8° | 120.0° |
| O3 | C23 | O2 | H5 | 0.0° | 0.1° |
| O3 | C23 | C12 | H8 | 57.3° | 120.0° |
| O3 | C23 | C12 | H9 | 61.9° | 120.0° |
| O2 | C23 | C12 | H8 | 123.2° | 60.1° |
| O2 | C23 | C12 | H9 | 117.6° | 60.0° |
| H1 | C6 | C12 | H8 | 168.6° | 180.0° |
| H1 | C6 | C12 | H9 | 72.2° | 60.0° |
| H2 | C6 | C12 | H8 | 49.7° | 60.0° |
| H2 | C6 | C12 | H9 | 168.9° | 180.0° |
| H6 | C10 | C20 | H15 | 0.2° | 0.2° |
| H7 | C11 | C21 | H16 | 0.3° | 0.3° |
| H10 | C13 | C15 | H12 | 0.0° | 0.0° |
| H11 | C14 | C16 | H13 | 0.3° | 0.0° |
| H14 | C18 | C7 | H20 | 0.0° | 0.0° |
| H17 | C22 | H18 | H19 | 120.0° | 120.0° |
