40Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C7 | sing | 1.53Å | 1.53Å | |
| O2 | C19 | doub | 1.22Å | 1.23Å | |
| C9 | C7 | sing | 1.53Å | 1.53Å | |
| O1 | C16 | sing | 1.36Å | 1.38Å | |
| O1 | C17 | sing | 1.43Å | 1.45Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C7 | C6 | sing | 1.53Å | 1.54Å | |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.40Å | 1.40Å | Aromatic |
| C19 | C14 | sing | 1.48Å | 1.50Å | |
| C19 | N1 | sing | 1.35Å | 1.32Å | |
| C16 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
| C8 | C3 | sing | 1.51Å | 1.50Å | |
| C14 | C13 | doub | 1.40Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.52Å | 1.51Å | |
| C17 | C18 | sing | 1.53Å | 1.52Å | |
| C3 | N | sing | 1.33Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C11 | N | sing | 1.40Å | 1.44Å | |
| C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | O | doub | 1.21Å | 1.23Å | |
| C5 | C4 | sing | 1.47Å | 1.48Å | |
| N | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C1 | sing | 1.45Å | 1.45Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.34Å | 1.37Å | Aromatic |
| C2 | C18 | sing | 1.51Å | 1.50Å | |
| C1 | C | sing | 1.51Å | 1.50Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H11 | sing | 1.08Å | 1.08Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| C9 | H19 | sing | 1.09Å | 1.10Å | |
| C | H20 | sing | 1.09Å | 1.10Å | |
| C | H21 | sing | 1.09Å | 1.10Å | |
| C | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C7 | C9 | 108.7° | 109.2° |
| C10 | C7 | C8 | 110.3° | 109.3° |
| C10 | C7 | C6 | 110.2° | 109.1° |
| C7 | C10 | H7 | 109.5° | 109.5° |
| C7 | C10 | H8 | 109.5° | 109.5° |
| C7 | C10 | H9 | 109.4° | 109.5° |
| O2 | C19 | C14 | 119.3° | 120.0° |
| O2 | C19 | N1 | 122.6° | 120.0° |
| C9 | C7 | C8 | 109.3° | 109.2° |
| C9 | C7 | C6 | 110.0° | 109.3° |
| C7 | C9 | H17 | 109.5° | 109.5° |
| C7 | C9 | H18 | 109.5° | 109.5° |
| C7 | C9 | H19 | 109.5° | 109.5° |
| C16 | O1 | C17 | 117.5° | 120.4° |
| O1 | C16 | C15 | 118.0° | 121.3° |
| O1 | C16 | C11 | 121.1° | 118.9° |
| O1 | C17 | C18 | 113.3° | 109.6° |
| O1 | C17 | H12 | 108.5° | 109.4° |
| O1 | C17 | H13 | 108.5° | 109.4° |
| C8 | C7 | C6 | 108.5° | 110.8° |
| C7 | C8 | C3 | 114.0° | 109.3° |
| C7 | C8 | H5 | 108.3° | 109.5° |
| C7 | C8 | H6 | 108.3° | 109.5° |
| C7 | C6 | C5 | 115.6° | 108.3° |
| C7 | C6 | H3 | 107.9° | 109.7° |
| C7 | C6 | H4 | 107.9° | 109.7° |
| C16 | C15 | C14 | 119.5° | 119.8° |
| C15 | C16 | C11 | 120.8° | 119.7° |
| C16 | C15 | H11 | 120.2° | 120.1° |
| C15 | C14 | C19 | 119.0° | 120.0° |
| C15 | C14 | C13 | 119.7° | 120.0° |
| C14 | C15 | H11 | 120.2° | 120.1° |
| C14 | C19 | N1 | 118.1° | 120.0° |
| C19 | C14 | C13 | 121.3° | 120.0° |
| C19 | N1 | H1 | 120.0° | 120.0° |
| C19 | N1 | H2 | 120.0° | 120.0° |
| C16 | C11 | N | 119.8° | 117.8° |
| C16 | C11 | C12 | 119.6° | 120.6° |
| C8 | C3 | N | 126.2° | 129.8° |
| C8 | C3 | C4 | 125.7° | 122.6° |
| C3 | C8 | H5 | 108.3° | 109.6° |
| C3 | C8 | H6 | 108.3° | 109.4° |
| C14 | C13 | C12 | 120.9° | 120.0° |
| C14 | C13 | H10 | 119.5° | 120.0° |
| C6 | C5 | O | 119.5° | 122.4° |
| C6 | C5 | C4 | 118.7° | 115.2° |
| C5 | C6 | H3 | 107.9° | 109.7° |
| C5 | C6 | H4 | 107.9° | 109.7° |
| C17 | C18 | C2 | 117.7° | 109.5° |
| C18 | C17 | H12 | 108.5° | 109.4° |
| C18 | C17 | H13 | 108.5° | 109.4° |
| C17 | C18 | H15 | 107.4° | 109.4° |
| C17 | C18 | H16 | 107.4° | 109.5° |
| N | C3 | C4 | 107.9° | 107.5° |
| C3 | N | C11 | 129.7° | 128.8° |
| C3 | N | C2 | 109.2° | 110.4° |
| C3 | C4 | C5 | 117.2° | 122.0° |
| C3 | C4 | C1 | 107.6° | 106.9° |
| N | C11 | C12 | 120.6° | 121.6° |
| C11 | N | C2 | 120.9° | 120.8° |
| C11 | C12 | C13 | 119.4° | 119.8° |
| C11 | C12 | H14 | 120.3° | 120.1° |
| O | C5 | C4 | 121.8° | 122.4° |
| C5 | C4 | C1 | 135.2° | 131.1° |
| N | C2 | C1 | 108.7° | 109.2° |
| N | C2 | C18 | 127.5° | 123.4° |
| C4 | C1 | C2 | 106.6° | 106.0° |
| C4 | C1 | C | 124.6° | 127.0° |
| C12 | C13 | H10 | 119.5° | 120.0° |
| C13 | C12 | H14 | 120.3° | 120.1° |
| C1 | C2 | C18 | 123.6° | 127.4° |
| C2 | C1 | C | 128.7° | 127.0° |
| C2 | C18 | H15 | 107.4° | 109.5° |
| C2 | C18 | H16 | 107.4° | 109.4° |
| C1 | C | H20 | 109.5° | 109.4° |
| C1 | C | H21 | 109.5° | 109.4° |
| C1 | C | H22 | 109.5° | 109.5° |
| H1 | N1 | H2 | 120.0° | 120.0° |
| H3 | C6 | H4 | 109.4° | 109.7° |
| H5 | C8 | H6 | 109.5° | 109.5° |
| H7 | C10 | H8 | 109.4° | 109.5° |
| H7 | C10 | H9 | 109.5° | 109.5° |
| H8 | C10 | H9 | 109.5° | 109.5° |
| H12 | C17 | H13 | 109.5° | 109.5° |
| H15 | C18 | H16 | 109.5° | 109.5° |
| H17 | C9 | H18 | 109.4° | 109.5° |
| H17 | C9 | H19 | 109.4° | 109.5° |
| H18 | C9 | H19 | 109.5° | 109.5° |
| H20 | C | H21 | 109.5° | 109.5° |
| H20 | C | H22 | 109.4° | 109.6° |
| H21 | C | H22 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C7 | C9 | C8 | 120.4° | 119.4° |
| C10 | C7 | C9 | C6 | 120.7° | 119.2° |
| C10 | C7 | C8 | C6 | 120.7° | 120.2° |
| C10 | C7 | C8 | C3 | 75.9° | 67.4° |
| C10 | C7 | C6 | C5 | 70.3° | 55.6° |
| C10 | C7 | C6 | H3 | 168.8° | 64.2° |
| C10 | C7 | C6 | H4 | 50.6° | 175.3° |
| C10 | C7 | C8 | H5 | 44.8° | 52.7° |
| C10 | C7 | C8 | H6 | 163.4° | 172.8° |
| C7 | C10 | H7 | H8 | 120.0° | 120.0° |
| C7 | C10 | H7 | H9 | 120.0° | 120.0° |
| C7 | C10 | H8 | H9 | 120.0° | 120.0° |
| C10 | C7 | C9 | H17 | 180.0° | 59.4° |
| C10 | C7 | C9 | H18 | 60.0° | 60.6° |
| C10 | C7 | C9 | H19 | 60.0° | 179.4° |
| O2 | C19 | C14 | C15 | 32.1° | 0.0° |
| O2 | C19 | C14 | N1 | 179.7° | 179.9° |
| O2 | C19 | C14 | C13 | 146.0° | 180.0° |
| O2 | C19 | N1 | H1 | 0.0° | 0.1° |
| O2 | C19 | N1 | H2 | 180.0° | 179.7° |
| C9 | C7 | C8 | C6 | 119.9° | 120.5° |
| C9 | C7 | C8 | C3 | 164.7° | 173.2° |
| C9 | C7 | C6 | C5 | 170.0° | 174.9° |
| C9 | C7 | C6 | H3 | 49.0° | 55.2° |
| C9 | C7 | C6 | H4 | 69.1° | 65.4° |
| C9 | C7 | C8 | H5 | 74.6° | 66.7° |
| C9 | C7 | C8 | H6 | 44.1° | 53.5° |
| C9 | C7 | C10 | H7 | 180.0° | 179.4° |
| C9 | C7 | C10 | H8 | 60.0° | 60.6° |
| C9 | C7 | C10 | H9 | 60.0° | 59.4° |
| C7 | C9 | H17 | H18 | 120.0° | 120.0° |
| C7 | C9 | H17 | H19 | 120.0° | 120.0° |
| C7 | C9 | H18 | H19 | 120.0° | 120.0° |
| O1 | C16 | C15 | C11 | 178.7° | 177.2° |
| O1 | C16 | C15 | C14 | 178.9° | 175.7° |
| C16 | O1 | C17 | C18 | 61.7° | 44.2° |
| O1 | C16 | C11 | N | 4.2° | 6.1° |
| O1 | C16 | C11 | C12 | 177.6° | 175.0° |
| O1 | C16 | C15 | H11 | 1.1° | 4.3° |
| C16 | O1 | C17 | H12 | 177.7° | 164.3° |
| C16 | O1 | C17 | H13 | 58.8° | 75.8° |
| C17 | O1 | C16 | C15 | 105.4° | 102.1° |
| C17 | O1 | C16 | C11 | 73.3° | 80.6° |
| O1 | C17 | C18 | H12 | 120.6° | 120.0° |
| O1 | C17 | C18 | H13 | 120.6° | 120.0° |
| O1 | C17 | C18 | C2 | 14.1° | 42.2° |
| O1 | C17 | H12 | H13 | 118.3° | 119.9° |
| O1 | C17 | C18 | H15 | 135.3° | 162.2° |
| O1 | C17 | C18 | H16 | 107.1° | 77.8° |
| C7 | C8 | C3 | H5 | 120.7° | 120.0° |
| C7 | C8 | C3 | H6 | 120.7° | 119.9° |
| C8 | C7 | C6 | C5 | 50.5° | 64.7° |
| C7 | C8 | C3 | N | 154.3° | 159.0° |
| C7 | C8 | C3 | C4 | 20.6° | 20.4° |
| C8 | C7 | C6 | H3 | 70.4° | 175.6° |
| C8 | C7 | C6 | H4 | 171.5° | 55.0° |
| C7 | C8 | H5 | H6 | 117.9° | 120.1° |
| C8 | C7 | C10 | H7 | 60.3° | 60.0° |
| C8 | C7 | C10 | H8 | 179.8° | 180.0° |
| C8 | C7 | C10 | H9 | 59.8° | 60.0° |
| C8 | C7 | C9 | H17 | 59.6° | 60.0° |
| C8 | C7 | C9 | H18 | 60.4° | 180.0° |
| C8 | C7 | C9 | H19 | 179.6° | 60.0° |
| C6 | C7 | C8 | C3 | 44.9° | 52.8° |
| C7 | C6 | C5 | H3 | 120.9° | 119.7° |
| C7 | C6 | C5 | H4 | 120.9° | 119.8° |
| C7 | C6 | C5 | O | 147.5° | 137.7° |
| C7 | C6 | C5 | C4 | 30.4° | 42.4° |
| C7 | C6 | H3 | H4 | 117.2° | 120.6° |
| C6 | C7 | C8 | H5 | 165.5° | 172.8° |
| C6 | C7 | C8 | H6 | 75.8° | 67.0° |
| C6 | C7 | C10 | H7 | 59.4° | 61.2° |
| C6 | C7 | C10 | H8 | 60.5° | 58.8° |
| C6 | C7 | C10 | H9 | 179.5° | 178.8° |
| C6 | C7 | C9 | H17 | 59.3° | 178.7° |
| C6 | C7 | C9 | H18 | 179.3° | 58.6° |
| C6 | C7 | C9 | H19 | 60.7° | 61.4° |
| C16 | C15 | C14 | H11 | 180.0° | 180.0° |
| C16 | C15 | C14 | C19 | 177.0° | 180.0° |
| C16 | C15 | C14 | C13 | 1.1° | 0.0° |
| C15 | C16 | C11 | N | 177.1° | 176.6° |
| C15 | C16 | C11 | C12 | 1.1° | 2.3° |
| C15 | C14 | C19 | C13 | 178.1° | 180.0° |
| C15 | C14 | C19 | N1 | 148.1° | 179.9° |
| C14 | C15 | C16 | C11 | 0.2° | 1.5° |
| C15 | C14 | C13 | C12 | 0.8° | 0.8° |
| C15 | C14 | C13 | H10 | 179.2° | 179.3° |
| C19 | C14 | C13 | C12 | 177.3° | 179.2° |
| C14 | C19 | N1 | H1 | 179.7° | 180.0° |
| C14 | C19 | N1 | H2 | 0.3° | 0.4° |
| C19 | C14 | C13 | H10 | 2.7° | 0.7° |
| C19 | C14 | C15 | H11 | 2.9° | 0.0° |
| N1 | C19 | C14 | C13 | 33.8° | 0.1° |
| C19 | N1 | H1 | H2 | 180.0° | 179.6° |
| C16 | C11 | N | C3 | 128.7° | 135.0° |
| C16 | C11 | N | C12 | 178.2° | 178.8° |
| C16 | C11 | N | C2 | 45.9° | 44.5° |
| C16 | C11 | C12 | C13 | 1.4° | 1.5° |
| C11 | C16 | C15 | H11 | 179.8° | 178.5° |
| C16 | C11 | C12 | H14 | 178.6° | 178.5° |
| C8 | C3 | N | C4 | 175.7° | 179.5° |
| C8 | C3 | N | C11 | 0.2° | 0.0° |
| C8 | C3 | C4 | C5 | 2.5° | 0.5° |
| C8 | C3 | N | C2 | 175.3° | 179.5° |
| C8 | C3 | C4 | C1 | 175.4° | 179.6° |
| C3 | C8 | H5 | H6 | 117.9° | 120.0° |
| C14 | C13 | C12 | C11 | 0.5° | 0.0° |
| C14 | C13 | C12 | H10 | 180.0° | 180.0° |
| C13 | C14 | C15 | H11 | 178.9° | 180.0° |
| C14 | C13 | C12 | H14 | 179.5° | 180.0° |
| C6 | C5 | C4 | C3 | 2.3° | 11.1° |
| C6 | C5 | O | C4 | 177.8° | 179.9° |
| C6 | C5 | C4 | C1 | 179.5° | 168.7° |
| C5 | C6 | H3 | H4 | 117.2° | 120.5° |
| C17 | C18 | C2 | N | 49.8° | 69.6° |
| C17 | C18 | C2 | C1 | 125.0° | 110.8° |
| C17 | C18 | C2 | H15 | 121.2° | 120.0° |
| C17 | C18 | C2 | H16 | 121.2° | 120.0° |
| C18 | C17 | H12 | H13 | 118.3° | 119.9° |
| C17 | C18 | H15 | H16 | 116.3° | 120.0° |
| C3 | N | C11 | C2 | 174.7° | 179.4° |
| C3 | N | C11 | C12 | 49.5° | 46.2° |
| N | C3 | C4 | C5 | 178.2° | 180.0° |
| N | C3 | C4 | C1 | 0.3° | 0.1° |
| C3 | N | C2 | C1 | 0.3° | 0.1° |
| C3 | N | C2 | C18 | 175.1° | 179.8° |
| N | C3 | C8 | H5 | 33.6° | 39.0° |
| N | C3 | C8 | H6 | 85.0° | 81.1° |
| C4 | C3 | N | C11 | 175.5° | 179.4° |
| C3 | C4 | C5 | O | 175.5° | 169.0° |
| C3 | C4 | C5 | C1 | 177.1° | 179.8° |
| C4 | C3 | N | C2 | 0.4° | 0.0° |
| C3 | C4 | C1 | C2 | 0.1° | 0.2° |
| C3 | C4 | C1 | C | 178.0° | 179.7° |
| C4 | C3 | C8 | H5 | 141.3° | 140.4° |
| C4 | C3 | C8 | H6 | 100.0° | 99.5° |
| N | C11 | C12 | C13 | 176.8° | 177.3° |
| C11 | N | C2 | C1 | 176.0° | 179.6° |
| C11 | N | C2 | C18 | 0.5° | 0.7° |
| N | C11 | C12 | H14 | 3.2° | 2.8° |
| C12 | C11 | N | C2 | 135.9° | 134.4° |
| C11 | C12 | C13 | H14 | 180.0° | 179.9° |
| C11 | C12 | C13 | H10 | 179.5° | 180.0° |
| O | C5 | C4 | C1 | 1.7° | 11.2° |
| O | C5 | C6 | H3 | 91.6° | 18.0° |
| O | C5 | C6 | H4 | 26.6° | 102.5° |
| C5 | C4 | C1 | C2 | 177.4° | 180.0° |
| C5 | C4 | C1 | C | 0.7° | 0.1° |
| C4 | C5 | C6 | H3 | 90.6° | 162.1° |
| C4 | C5 | C6 | H4 | 151.3° | 77.4° |
| N | C2 | C1 | C4 | 0.1° | 0.2° |
| N | C2 | C1 | C18 | 175.7° | 179.6° |
| N | C2 | C1 | C | 178.2° | 179.7° |
| N | C2 | C18 | H15 | 171.0° | 170.4° |
| N | C2 | C18 | H16 | 71.4° | 50.4° |
| C4 | C1 | C2 | C | 178.0° | 179.9° |
| C4 | C1 | C2 | C18 | 175.5° | 179.9° |
| C4 | C1 | C | H20 | 88.9° | 90.1° |
| C4 | C1 | C | H21 | 151.1° | 149.9° |
| C4 | C1 | C | H22 | 31.1° | 30.0° |
| C1 | C2 | C18 | H15 | 3.9° | 9.2° |
| C1 | C2 | C18 | H16 | 113.8° | 129.2° |
| C2 | C1 | C | H20 | 88.8° | 90.0° |
| C2 | C1 | C | H21 | 31.2° | 30.0° |
| C2 | C1 | C | H22 | 151.2° | 149.9° |
| C18 | C2 | C1 | C | 2.5° | 0.1° |
| C2 | C18 | C17 | H12 | 106.4° | 77.8° |
| C2 | C18 | C17 | H13 | 134.7° | 162.3° |
| C2 | C18 | H15 | H16 | 116.3° | 120.0° |
| C1 | C | H20 | H21 | 120.0° | 119.9° |
| C1 | C | H20 | H22 | 120.0° | 120.0° |
| C1 | C | H21 | H22 | 120.0° | 119.9° |
| H7 | C10 | H8 | H9 | 120.0° | 120.0° |
| H10 | C13 | C12 | H14 | 0.5° | 0.1° |
| H12 | C17 | C18 | H15 | 14.7° | 42.2° |
| H12 | C17 | C18 | H16 | 132.4° | 162.2° |
| H13 | C17 | C18 | H15 | 104.2° | 77.8° |
| H13 | C17 | C18 | H16 | 13.5° | 42.3° |
| H17 | C9 | H18 | H19 | 119.9° | 120.0° |
| H20 | C | H21 | H22 | 119.9° | 120.1° |
