Y41
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | C18 | doub | 1.36Å | 1.40Å | Aromatic |
| C22 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | C11 | sing | 1.41Å | 1.41Å | Aromatic |
| C20 | C14 | doub | 1.36Å | 1.41Å | Aromatic |
| C11 | C12 | doub | 1.41Å | 1.39Å | Aromatic |
| C11 | C8 | sing | 1.42Å | 1.47Å | Aromatic |
| C14 | C8 | sing | 1.41Å | 1.40Å | Aromatic |
| C12 | C9 | sing | 1.36Å | 1.37Å | Aromatic |
| C8 | C5 | doub | 1.41Å | 1.48Å | Aromatic |
| O7 | C1 | doub | 1.22Å | 1.23Å | |
| C23 | C13 | sing | 1.51Å | 1.50Å | |
| C9 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C3 | sing | 1.48Å | 1.49Å | |
| C1 | N2 | sing | 1.35Å | 1.33Å | |
| C13 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C19 | sing | 1.39Å | 1.41Å | Aromatic |
| N01 | C19 | sing | 1.40Å | 1.36Å | |
| C5 | C4 | sing | 1.36Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C3 | C10 | sing | 1.40Å | 1.42Å | Aromatic |
| C19 | C21 | doub | 1.39Å | 1.42Å | Aromatic |
| C10 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | C17 | sing | 1.38Å | 1.41Å | Aromatic |
| C6 | N2 | sing | 1.47Å | 1.44Å | |
| C6 | C01 | sing | 1.53Å | 1.54Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.08Å | 1.08Å | |
| C21 | H3 | sing | 1.08Å | 1.08Å | |
| N01 | H4 | sing | 0.97Å | 1.00Å | |
| N01 | H5 | sing | 0.97Å | 1.00Å | |
| C23 | H6 | sing | 1.09Å | 1.10Å | |
| C23 | H7 | sing | 1.09Å | 1.10Å | |
| C23 | H8 | sing | 1.09Å | 1.10Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C01 | H11 | sing | 1.09Å | 1.10Å | |
| C01 | H12 | sing | 1.09Å | 1.10Å | |
| C01 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C20 | H15 | sing | 1.08Å | 1.08Å | |
| C22 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| C12 | H18 | sing | 1.08Å | 1.08Å | |
| C9 | H19 | sing | 1.08Å | 1.08Å | |
| C4 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C22 | C20 | 118.1° | 121.0° |
| C22 | C18 | C11 | 121.3° | 119.6° |
| C18 | C22 | H16 | 120.9° | 119.5° |
| C22 | C18 | H17 | 119.3° | 120.2° |
| C22 | C20 | C14 | 123.2° | 121.0° |
| C22 | C20 | H15 | 118.4° | 119.5° |
| C20 | C22 | H16 | 120.9° | 119.5° |
| C18 | C11 | C12 | 120.9° | 121.3° |
| C18 | C11 | C8 | 119.6° | 119.4° |
| C11 | C18 | H17 | 119.3° | 120.2° |
| C20 | C14 | C8 | 119.2° | 119.7° |
| C20 | C14 | H14 | 120.4° | 120.2° |
| C14 | C20 | H15 | 118.4° | 119.5° |
| C12 | C11 | C8 | 119.6° | 119.3° |
| C11 | C12 | C9 | 122.7° | 119.7° |
| C11 | C12 | H18 | 118.7° | 120.1° |
| C11 | C8 | C14 | 118.5° | 119.3° |
| C11 | C8 | C5 | 116.4° | 119.3° |
| C14 | C8 | C5 | 125.1° | 121.3° |
| C8 | C14 | H14 | 120.4° | 120.2° |
| C12 | C9 | C4 | 120.3° | 120.9° |
| C9 | C12 | H18 | 118.7° | 120.1° |
| C12 | C9 | H19 | 119.8° | 119.5° |
| C8 | C5 | C4 | 119.8° | 119.7° |
| C8 | C5 | C6 | 122.1° | 120.1° |
| O7 | C1 | C3 | 118.5° | 120.0° |
| O7 | C1 | N2 | 122.1° | 120.1° |
| C23 | C13 | C3 | 121.3° | 120.1° |
| C23 | C13 | C19 | 119.6° | 120.1° |
| C13 | C23 | H6 | 109.5° | 109.4° |
| C13 | C23 | H7 | 109.5° | 109.5° |
| C13 | C23 | H8 | 109.5° | 109.5° |
| C9 | C4 | C5 | 121.3° | 121.0° |
| C4 | C9 | H19 | 119.8° | 119.5° |
| C9 | C4 | H20 | 119.3° | 119.5° |
| C3 | C1 | N2 | 119.4° | 119.9° |
| C1 | C3 | C13 | 121.7° | 120.1° |
| C1 | C3 | C10 | 117.4° | 120.1° |
| C1 | N2 | C6 | 120.8° | 119.9° |
| C1 | N2 | H9 | 119.6° | 120.0° |
| C3 | C13 | C19 | 119.1° | 119.7° |
| C13 | C3 | C10 | 120.9° | 119.8° |
| C13 | C19 | N01 | 121.0° | 120.0° |
| C13 | C19 | C21 | 120.2° | 120.0° |
| N01 | C19 | C21 | 118.8° | 120.0° |
| C19 | N01 | H4 | 109.5° | 120.0° |
| C19 | N01 | H5 | 109.5° | 120.0° |
| C4 | C5 | C6 | 118.2° | 120.2° |
| C5 | C4 | H20 | 119.3° | 119.5° |
| C5 | C6 | N2 | 109.6° | 109.4° |
| C5 | C6 | C01 | 110.5° | 109.5° |
| C5 | C6 | H10 | 108.9° | 109.5° |
| C3 | C10 | C17 | 119.9° | 120.0° |
| C3 | C10 | H1 | 120.1° | 120.0° |
| C19 | C21 | C17 | 120.2° | 120.2° |
| C19 | C21 | H3 | 119.9° | 119.9° |
| C10 | C17 | C21 | 119.7° | 120.2° |
| C17 | C10 | H1 | 120.0° | 120.0° |
| C10 | C17 | H2 | 120.1° | 119.9° |
| C21 | C17 | H2 | 120.1° | 119.9° |
| C17 | C21 | H3 | 119.9° | 119.9° |
| N2 | C6 | C01 | 109.3° | 109.4° |
| C6 | N2 | H9 | 119.6° | 120.0° |
| N2 | C6 | H10 | 109.9° | 109.5° |
| C01 | C6 | H10 | 108.5° | 109.5° |
| C6 | C01 | H11 | 109.5° | 109.5° |
| C6 | C01 | H12 | 109.4° | 109.4° |
| C6 | C01 | H13 | 109.5° | 109.5° |
| H4 | N01 | H5 | 109.4° | 120.0° |
| H6 | C23 | H7 | 109.4° | 109.5° |
| H6 | C23 | H8 | 109.5° | 109.5° |
| H7 | C23 | H8 | 109.5° | 109.4° |
| H11 | C01 | H12 | 109.5° | 109.5° |
| H11 | C01 | H13 | 109.5° | 109.5° |
| H12 | C01 | H13 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C22 | C20 | H16 | 180.0° | 179.9° |
| C22 | C18 | C11 | H17 | 180.0° | 180.0° |
| C18 | C22 | C20 | C14 | 0.2° | 0.1° |
| C22 | C18 | C11 | C12 | 178.5° | 179.9° |
| C22 | C18 | C11 | C8 | 0.3° | 0.0° |
| C18 | C22 | C20 | H15 | 179.9° | 180.0° |
| C20 | C22 | C18 | C11 | 1.2° | 0.0° |
| C22 | C20 | C14 | H15 | 180.0° | 180.0° |
| C22 | C20 | C14 | C8 | 2.4° | 0.1° |
| C22 | C20 | C14 | H14 | 177.6° | 180.0° |
| C20 | C22 | C18 | H17 | 178.8° | 180.0° |
| C18 | C11 | C12 | C8 | 178.9° | 179.9° |
| C18 | C11 | C8 | C14 | 1.9° | 0.0° |
| C18 | C11 | C12 | C9 | 179.9° | 179.9° |
| C18 | C11 | C8 | C5 | 179.1° | 180.0° |
| C11 | C18 | C22 | H16 | 178.8° | 179.9° |
| C18 | C11 | C12 | H18 | 0.1° | 0.1° |
| C20 | C14 | C8 | C11 | 3.2° | 0.0° |
| C20 | C14 | C8 | H14 | 180.0° | 179.9° |
| C20 | C14 | C8 | C5 | 179.9° | 180.0° |
| C14 | C20 | C22 | H16 | 179.8° | 180.0° |
| C12 | C11 | C8 | C14 | 179.2° | 179.9° |
| C11 | C12 | C9 | H18 | 180.0° | 180.0° |
| C12 | C11 | C8 | C5 | 2.0° | 0.0° |
| C11 | C12 | C9 | C4 | 1.1° | 0.0° |
| C12 | C11 | C18 | H17 | 1.5° | 0.1° |
| C11 | C12 | C9 | H19 | 178.9° | 180.0° |
| C11 | C8 | C14 | C5 | 176.9° | 180.0° |
| C8 | C11 | C12 | C9 | 1.2° | 0.0° |
| C11 | C8 | C5 | C4 | 0.7° | 0.1° |
| C11 | C8 | C5 | C6 | 179.9° | 179.7° |
| C11 | C8 | C14 | H14 | 176.8° | 180.0° |
| C8 | C11 | C18 | H17 | 179.6° | 180.0° |
| C8 | C11 | C12 | H18 | 178.8° | 180.0° |
| C14 | C8 | C5 | C4 | 177.7° | 179.9° |
| C14 | C8 | C5 | C6 | 3.0° | 0.3° |
| C8 | C14 | C20 | H15 | 177.6° | 179.9° |
| C12 | C9 | C4 | H19 | 180.0° | 180.0° |
| C12 | C9 | C4 | C5 | 2.5° | 0.1° |
| C12 | C9 | C4 | H20 | 177.5° | 179.7° |
| C8 | C5 | C4 | C9 | 1.5° | 0.1° |
| C8 | C5 | C4 | C6 | 179.4° | 179.7° |
| C8 | C5 | C6 | N2 | 121.5° | 152.8° |
| C8 | C5 | C6 | C01 | 117.9° | 87.3° |
| C8 | C5 | C6 | H10 | 1.2° | 32.8° |
| C5 | C8 | C14 | H14 | 0.1° | 0.1° |
| C8 | C5 | C4 | H20 | 178.5° | 179.7° |
| O7 | C1 | C3 | N2 | 178.2° | 179.7° |
| O7 | C1 | C3 | C13 | 106.0° | 6.6° |
| O7 | C1 | C3 | C10 | 73.4° | 173.7° |
| O7 | C1 | N2 | C6 | 6.3° | 0.0° |
| O7 | C1 | N2 | H9 | 173.7° | 180.0° |
| C23 | C13 | C3 | C1 | 1.0° | 0.1° |
| C23 | C13 | C3 | C19 | 179.0° | 179.8° |
| C23 | C13 | C19 | N01 | 0.7° | 0.0° |
| C23 | C13 | C3 | C10 | 179.6° | 179.7° |
| C23 | C13 | C19 | C21 | 178.4° | 179.7° |
| C13 | C23 | H6 | H7 | 120.0° | 120.0° |
| C13 | C23 | H6 | H8 | 120.0° | 120.0° |
| C13 | C23 | H7 | H8 | 120.0° | 120.0° |
| C9 | C4 | C5 | H20 | 180.0° | 179.8° |
| C9 | C4 | C5 | C6 | 177.9° | 179.7° |
| C4 | C9 | C12 | H18 | 178.9° | 180.0° |
| C1 | C3 | C13 | C10 | 179.4° | 179.8° |
| C1 | C3 | C13 | C19 | 178.0° | 179.7° |
| C1 | C3 | C10 | C17 | 179.8° | 180.0° |
| C3 | C1 | N2 | C6 | 171.8° | 179.7° |
| C1 | C3 | C10 | H1 | 0.3° | 0.0° |
| C3 | C1 | N2 | H9 | 8.2° | 0.3° |
| N2 | C1 | C3 | C13 | 75.8° | 173.7° |
| C1 | N2 | C6 | C5 | 83.6° | 152.9° |
| N2 | C1 | C3 | C10 | 104.8° | 6.0° |
| C1 | N2 | C6 | H9 | 180.0° | 180.0° |
| C1 | N2 | C6 | C01 | 155.1° | 87.1° |
| C1 | N2 | C6 | H10 | 36.1° | 32.9° |
| C3 | C13 | C19 | N01 | 179.7° | 179.8° |
| C3 | C13 | C19 | C21 | 2.6° | 0.5° |
| C13 | C3 | C10 | C17 | 0.8° | 0.2° |
| C13 | C3 | C10 | H1 | 179.2° | 179.8° |
| C3 | C13 | C23 | H6 | 89.5° | 83.6° |
| C3 | C13 | C23 | H7 | 150.6° | 156.4° |
| C3 | C13 | C23 | H8 | 30.5° | 36.4° |
| C13 | C19 | N01 | C21 | 177.7° | 179.7° |
| C19 | C13 | C3 | C10 | 1.4° | 0.5° |
| C13 | C19 | C21 | C17 | 1.5° | 0.2° |
| C13 | C19 | C21 | H3 | 178.5° | 179.7° |
| C13 | C19 | N01 | H4 | 180.0° | 179.7° |
| C13 | C19 | N01 | H5 | 60.0° | 0.4° |
| C19 | C13 | C23 | H6 | 89.5° | 96.2° |
| C19 | C13 | C23 | H7 | 30.5° | 23.8° |
| C19 | C13 | C23 | H8 | 150.5° | 143.8° |
| N01 | C19 | C21 | C17 | 179.3° | 179.9° |
| N01 | C19 | C21 | H3 | 0.7° | 0.0° |
| C19 | N01 | H4 | H5 | 120.0° | 179.9° |
| C4 | C5 | C6 | N2 | 59.1° | 26.9° |
| C4 | C5 | C6 | C01 | 61.5° | 93.1° |
| C4 | C5 | C6 | H10 | 179.5° | 146.9° |
| C5 | C4 | C9 | H19 | 177.5° | 180.0° |
| C5 | C6 | N2 | C01 | 121.3° | 120.0° |
| C5 | C6 | N2 | H10 | 119.7° | 120.1° |
| C5 | C6 | C01 | H10 | 119.3° | 120.1° |
| C5 | C6 | N2 | H9 | 96.4° | 27.1° |
| C5 | C6 | C01 | H11 | 180.0° | 180.0° |
| C5 | C6 | C01 | H12 | 60.0° | 60.0° |
| C5 | C6 | C01 | H13 | 60.0° | 59.9° |
| C6 | C5 | C4 | H20 | 2.1° | 0.0° |
| C3 | C10 | C17 | H1 | 180.0° | 180.0° |
| C3 | C10 | C17 | C21 | 1.9° | 0.1° |
| C3 | C10 | C17 | H2 | 178.1° | 180.0° |
| C19 | C21 | C17 | C10 | 0.7° | 0.1° |
| C19 | C21 | C17 | H3 | 180.0° | 180.0° |
| C19 | C21 | C17 | H2 | 179.3° | 180.0° |
| C21 | C19 | N01 | H4 | 2.2° | 0.0° |
| C21 | C19 | N01 | H5 | 117.8° | 180.0° |
| C10 | C17 | C21 | H2 | 180.0° | 179.9° |
| C10 | C17 | C21 | H3 | 179.3° | 180.0° |
| C21 | C17 | C10 | H1 | 178.1° | 179.9° |
| N2 | C6 | C01 | H10 | 119.9° | 120.0° |
| N2 | C6 | C01 | H11 | 59.2° | 60.0° |
| N2 | C6 | C01 | H12 | 179.2° | 179.9° |
| N2 | C6 | C01 | H13 | 60.8° | 60.0° |
| C01 | C6 | N2 | H9 | 25.0° | 92.9° |
| C6 | C01 | H11 | H12 | 120.0° | 120.0° |
| C6 | C01 | H11 | H13 | 120.0° | 120.0° |
| C6 | C01 | H12 | H13 | 120.0° | 120.0° |
| H1 | C10 | C17 | H2 | 1.9° | 0.0° |
| H2 | C17 | C21 | H3 | 0.7° | 0.1° |
| H6 | C23 | H7 | H8 | 120.0° | 120.0° |
| H9 | N2 | C6 | H10 | 143.9° | 147.2° |
| H10 | C6 | C01 | H11 | 60.7° | 60.0° |
| H10 | C6 | C01 | H12 | 59.4° | 60.1° |
| H10 | C6 | C01 | H13 | 179.3° | 180.0° |
| H11 | C01 | H12 | H13 | 120.0° | 120.0° |
| H14 | C14 | C20 | H15 | 2.4° | 0.0° |
| H15 | C20 | C22 | H16 | 0.2° | 0.1° |
| H16 | C22 | C18 | H17 | 1.2° | 0.1° |
| H18 | C12 | C9 | H19 | 1.1° | 0.0° |
| H19 | C9 | C4 | H20 | 2.5° | 0.3° |
