71Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| O2 | C11 | sing | 1.43Å | 1.43Å | |
| C13 | C14 | sing | 1.51Å | 1.51Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | N1 | sing | 1.46Å | 1.47Å | |
| C10 | C19 | sing | 1.51Å | 1.52Å | |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | C9 | sing | 1.35Å | 1.33Å | |
| C19 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | O1 | doub | 1.22Å | 1.23Å | |
| C9 | C3 | sing | 1.47Å | 1.47Å | |
| N | C3 | sing | 1.38Å | 1.36Å | Aromatic |
| N | C4 | sing | 1.34Å | 1.36Å | Aromatic |
| C8 | C4 | sing | 1.51Å | 1.50Å | |
| C16 | C17 | doub | 1.38Å | 1.37Å | Aromatic |
| C3 | C2 | doub | 1.36Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | CL | sing | 1.74Å | 1.74Å | |
| C2 | C5 | sing | 1.42Å | 1.44Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.50Å | |
| C5 | C6 | sing | 1.47Å | 1.46Å | |
| C7 | C6 | sing | 1.51Å | 1.49Å | |
| C1 | C | sing | 1.53Å | 1.53Å | |
| C6 | O | doub | 1.21Å | 1.22Å | |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H19 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.08Å | 1.08Å | |
| O2 | H15 | sing | 0.97Å | 0.95Å | |
| C16 | H21 | sing | 1.08Å | 1.08Å | |
| C18 | H22 | sing | 1.08Å | 1.08Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| N | H | sing | 0.97Å | 1.00Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C12 | C11 | 109.8° | 108.4° |
| C12 | C13 | C14 | 115.2° | 110.6° |
| C12 | C13 | H19 | 108.0° | 109.2° |
| C12 | C13 | H18 | 108.0° | 109.2° |
| C13 | C12 | H16 | 109.4° | 109.7° |
| C13 | C12 | H17 | 109.4° | 109.7° |
| C12 | C11 | O2 | 111.7° | 109.7° |
| C12 | C11 | C10 | 110.3° | 108.4° |
| C12 | C11 | H14 | 108.3° | 109.7° |
| C11 | C12 | H16 | 109.4° | 109.7° |
| C11 | C12 | H17 | 109.4° | 109.7° |
| O2 | C11 | C10 | 109.0° | 109.7° |
| C11 | O2 | H15 | 109.5° | 114.0° |
| O2 | C11 | H14 | 109.5° | 109.7° |
| C13 | C14 | C15 | 119.7° | 117.8° |
| C13 | C14 | C19 | 121.1° | 122.5° |
| C14 | C13 | H19 | 108.1° | 109.3° |
| C14 | C13 | H18 | 108.0° | 109.3° |
| C11 | C10 | N1 | 109.6° | 109.3° |
| C11 | C10 | C19 | 109.6° | 110.6° |
| C11 | C10 | H13 | 108.0° | 109.2° |
| C10 | C11 | H14 | 108.0° | 109.6° |
| C15 | C14 | C19 | 119.2° | 119.7° |
| C14 | C15 | C16 | 121.2° | 120.6° |
| C14 | C15 | H20 | 119.4° | 119.7° |
| C14 | C19 | C10 | 121.9° | 122.6° |
| C14 | C19 | C18 | 119.2° | 119.6° |
| N1 | C10 | C19 | 112.5° | 109.2° |
| C10 | N1 | C9 | 120.6° | 120.0° |
| C10 | N1 | H12 | 119.7° | 120.0° |
| N1 | C10 | H13 | 108.8° | 109.3° |
| C10 | C19 | C18 | 118.8° | 117.8° |
| C19 | C10 | H13 | 108.2° | 109.2° |
| C15 | C16 | C17 | 118.8° | 119.8° |
| C16 | C15 | H20 | 119.4° | 119.8° |
| C15 | C16 | H21 | 120.6° | 120.1° |
| N1 | C9 | O1 | 122.7° | 120.0° |
| N1 | C9 | C3 | 116.9° | 120.0° |
| C9 | N1 | H12 | 119.7° | 120.0° |
| C19 | C18 | C17 | 119.9° | 120.6° |
| C19 | C18 | H22 | 120.1° | 119.7° |
| O1 | C9 | C3 | 120.4° | 120.0° |
| C9 | C3 | N | 121.1° | 125.8° |
| C9 | C3 | C2 | 130.2° | 125.8° |
| C3 | N | C4 | 110.3° | 109.3° |
| N | C3 | C2 | 108.7° | 108.4° |
| C3 | N | H | 124.8° | 125.3° |
| N | C4 | C8 | 120.4° | 125.8° |
| N | C4 | C5 | 107.6° | 108.4° |
| C4 | N | H | 124.9° | 125.4° |
| C8 | C4 | C5 | 132.0° | 125.8° |
| C4 | C8 | H9 | 109.5° | 109.4° |
| C4 | C8 | H10 | 109.5° | 109.5° |
| C4 | C8 | H11 | 109.5° | 109.5° |
| C16 | C17 | C18 | 121.8° | 119.7° |
| C16 | C17 | CL | 119.2° | 120.1° |
| C17 | C16 | H21 | 120.6° | 120.1° |
| C3 | C2 | C5 | 105.9° | 107.0° |
| C3 | C2 | C1 | 127.2° | 126.5° |
| C18 | C17 | CL | 119.0° | 120.2° |
| C17 | C18 | H22 | 120.1° | 119.7° |
| C4 | C5 | C2 | 107.5° | 107.0° |
| C4 | C5 | C6 | 126.9° | 126.5° |
| C5 | C2 | C1 | 126.9° | 126.5° |
| C2 | C5 | C6 | 125.5° | 126.5° |
| C2 | C1 | C | 112.4° | 109.5° |
| C2 | C1 | H4 | 108.7° | 109.5° |
| C2 | C1 | H5 | 108.7° | 109.5° |
| C5 | C6 | C7 | 120.5° | 120.0° |
| C5 | C6 | O | 119.7° | 120.0° |
| C7 | C6 | O | 119.8° | 120.0° |
| C6 | C7 | H7 | 109.5° | 109.5° |
| C6 | C7 | H8 | 109.5° | 109.5° |
| C6 | C7 | H6 | 109.5° | 109.5° |
| C | C1 | H4 | 108.7° | 109.4° |
| C | C1 | H5 | 108.7° | 109.5° |
| C1 | C | H2 | 109.5° | 109.4° |
| C1 | C | H3 | 109.5° | 109.5° |
| C1 | C | H1 | 109.5° | 109.5° |
| H7 | C7 | H8 | 109.5° | 109.5° |
| H7 | C7 | H6 | 109.5° | 109.4° |
| H8 | C7 | H6 | 109.5° | 109.5° |
| H9 | C8 | H10 | 109.5° | 109.5° |
| H9 | C8 | H11 | 109.5° | 109.4° |
| H10 | C8 | H11 | 109.4° | 109.5° |
| H19 | C13 | H18 | 109.5° | 109.2° |
| H4 | C1 | H5 | 109.5° | 109.5° |
| H16 | C12 | H17 | 109.5° | 109.7° |
| H2 | C | H3 | 109.4° | 109.5° |
| H2 | C | H1 | 109.5° | 109.5° |
| H3 | C | H1 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C12 | C11 | H16 | 120.0° | 119.7° |
| C13 | C12 | C11 | H17 | 120.0° | 119.7° |
| C13 | C12 | C11 | O2 | 174.2° | 170.3° |
| C12 | C13 | C14 | H19 | 120.8° | 120.3° |
| C12 | C13 | C14 | H18 | 120.8° | 120.2° |
| C13 | C12 | C11 | C10 | 64.5° | 69.9° |
| C12 | C13 | C14 | C15 | 173.2° | 162.5° |
| C12 | C13 | C14 | C19 | 9.0° | 17.6° |
| C12 | C13 | H19 | H18 | 117.4° | 119.4° |
| C13 | C12 | C11 | H14 | 53.6° | 49.8° |
| C13 | C12 | H16 | H17 | 119.8° | 120.5° |
| C12 | C11 | O2 | C10 | 122.1° | 119.0° |
| C12 | C11 | O2 | H14 | 119.9° | 120.6° |
| C11 | C12 | C13 | C14 | 39.8° | 51.1° |
| C12 | C11 | C10 | H14 | 118.2° | 119.7° |
| C12 | C11 | C10 | N1 | 179.3° | 171.3° |
| C12 | C11 | C10 | C19 | 55.4° | 51.0° |
| C12 | C11 | C10 | H13 | 62.3° | 69.2° |
| C11 | C12 | C13 | H19 | 81.0° | 171.4° |
| C11 | C12 | C13 | H18 | 160.6° | 69.2° |
| C12 | C11 | O2 | H15 | 180.0° | 61.1° |
| C11 | C12 | H16 | H17 | 119.8° | 120.5° |
| O2 | C11 | C10 | H14 | 118.9° | 120.5° |
| O2 | C11 | C10 | N1 | 57.8° | 68.9° |
| O2 | C11 | C10 | C19 | 178.4° | 170.8° |
| O2 | C11 | C10 | H13 | 60.7° | 50.6° |
| O2 | C11 | C12 | H16 | 65.8° | 70.0° |
| O2 | C11 | C12 | H17 | 54.1° | 50.6° |
| C13 | C14 | C15 | C19 | 177.9° | 179.9° |
| C13 | C14 | C19 | C10 | 1.1° | 0.4° |
| C13 | C14 | C15 | C16 | 179.0° | 179.8° |
| C13 | C14 | C19 | C18 | 178.3° | 179.7° |
| C14 | C13 | H19 | H18 | 117.4° | 119.5° |
| C13 | C14 | C15 | H20 | 1.0° | 0.3° |
| C14 | C13 | C12 | H16 | 80.2° | 68.6° |
| C14 | C13 | C12 | H17 | 159.9° | 170.8° |
| C11 | C10 | C19 | C14 | 24.1° | 17.5° |
| C11 | C10 | N1 | C19 | 122.1° | 121.1° |
| C11 | C10 | N1 | H13 | 117.9° | 119.4° |
| C11 | C10 | C19 | H13 | 117.6° | 120.2° |
| C11 | C10 | N1 | C9 | 135.5° | 153.9° |
| C11 | C10 | C19 | C18 | 155.3° | 162.6° |
| C11 | C10 | N1 | H12 | 44.5° | 25.8° |
| C10 | C11 | O2 | H15 | 57.9° | 180.0° |
| C10 | C11 | C12 | H16 | 55.6° | 49.8° |
| C10 | C11 | C12 | H17 | 175.5° | 170.4° |
| C15 | C14 | C19 | C10 | 179.0° | 179.7° |
| C14 | C15 | C16 | H20 | 180.0° | 179.9° |
| C15 | C14 | C19 | C18 | 0.4° | 0.2° |
| C14 | C15 | C16 | C17 | 1.2° | 0.1° |
| C15 | C14 | C13 | H19 | 66.0° | 42.2° |
| C15 | C14 | C13 | H18 | 52.4° | 77.3° |
| C14 | C15 | C16 | H21 | 178.8° | 179.9° |
| C14 | C19 | C10 | N1 | 146.3° | 137.8° |
| C14 | C19 | C10 | C18 | 179.4° | 179.9° |
| C19 | C14 | C15 | C16 | 1.1° | 0.1° |
| C14 | C19 | C18 | C17 | 0.0° | 0.2° |
| C14 | C19 | C10 | H13 | 93.5° | 102.7° |
| C19 | C14 | C13 | H19 | 111.9° | 137.9° |
| C19 | C14 | C13 | H18 | 129.8° | 102.6° |
| C19 | C14 | C15 | H20 | 178.9° | 179.8° |
| C14 | C19 | C18 | H22 | 180.0° | 179.9° |
| N1 | C10 | C19 | H13 | 120.3° | 119.5° |
| C10 | N1 | C9 | H12 | 180.0° | 179.7° |
| N1 | C10 | C19 | C18 | 33.2° | 42.3° |
| C10 | N1 | C9 | O1 | 3.2° | 0.3° |
| C10 | N1 | C9 | C3 | 176.1° | 179.7° |
| N1 | C10 | C11 | H14 | 61.1° | 51.6° |
| C19 | C10 | N1 | C9 | 102.4° | 85.1° |
| C10 | C19 | C18 | C17 | 179.4° | 179.7° |
| C19 | C10 | N1 | H12 | 77.6° | 95.3° |
| C10 | C19 | C18 | H22 | 0.6° | 0.2° |
| C19 | C10 | C11 | H14 | 62.8° | 68.7° |
| C15 | C16 | C17 | H21 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.8° | 0.2° |
| C15 | C16 | C17 | CL | 176.9° | 179.8° |
| N1 | C9 | O1 | C3 | 179.2° | 180.0° |
| N1 | C9 | C3 | N | 1.0° | 0.4° |
| N1 | C9 | C3 | C2 | 179.8° | 180.0° |
| C9 | N1 | C10 | H13 | 17.5° | 34.4° |
| C19 | C18 | C17 | C16 | 0.2° | 0.0° |
| C19 | C18 | C17 | H22 | 180.0° | 180.0° |
| C19 | C18 | C17 | CL | 177.4° | 180.0° |
| C18 | C19 | C10 | H13 | 87.1° | 77.2° |
| O1 | C9 | C3 | N | 178.3° | 179.6° |
| O1 | C9 | C3 | C2 | 0.9° | 0.0° |
| O1 | C9 | N1 | H12 | 176.8° | 180.0° |
| C9 | C3 | N | C2 | 179.4° | 179.7° |
| C9 | C3 | N | C4 | 179.2° | 179.9° |
| C9 | C3 | C2 | C5 | 178.9° | 180.0° |
| C9 | C3 | C2 | C1 | 2.0° | 0.3° |
| C3 | C9 | N1 | H12 | 3.9° | 0.0° |
| C9 | C3 | N | H | 0.8° | 0.4° |
| C3 | N | C4 | H | 180.0° | 179.5° |
| C3 | N | C4 | C8 | 179.3° | 179.8° |
| C3 | N | C4 | C5 | 0.2° | 0.4° |
| N | C3 | C2 | C5 | 0.5° | 0.3° |
| N | C3 | C2 | C1 | 178.6° | 179.9° |
| N | C4 | C8 | C5 | 178.8° | 179.7° |
| C4 | N | C3 | C2 | 0.2° | 0.5° |
| N | C4 | C5 | C2 | 0.5° | 0.2° |
| N | C4 | C5 | C6 | 178.4° | 179.7° |
| N | C4 | C8 | H9 | 90.5° | 94.9° |
| N | C4 | C8 | H10 | 149.5° | 25.1° |
| N | C4 | C8 | H11 | 29.6° | 145.1° |
| C8 | C4 | C5 | C2 | 179.4° | 180.0° |
| C8 | C4 | C5 | C6 | 0.6° | 0.0° |
| C4 | C8 | H9 | H10 | 120.0° | 120.0° |
| C4 | C8 | H9 | H11 | 120.0° | 120.0° |
| C4 | C8 | H10 | H11 | 120.0° | 120.0° |
| C8 | C4 | N | H | 0.7° | 0.3° |
| C16 | C17 | C18 | CL | 177.6° | 180.0° |
| C17 | C16 | C15 | H20 | 178.8° | 180.0° |
| C16 | C17 | C18 | H22 | 179.8° | 180.0° |
| C3 | C2 | C5 | C4 | 0.6° | 0.0° |
| C3 | C2 | C5 | C1 | 179.1° | 179.8° |
| C3 | C2 | C5 | C6 | 178.3° | 180.0° |
| C3 | C2 | C1 | C | 82.1° | 90.0° |
| C3 | C2 | C1 | H4 | 38.3° | 150.1° |
| C3 | C2 | C1 | H5 | 157.5° | 30.0° |
| C2 | C3 | N | H | 179.8° | 180.0° |
| C18 | C17 | C16 | H21 | 179.2° | 179.9° |
| C4 | C5 | C2 | C6 | 178.8° | 180.0° |
| C4 | C5 | C2 | C1 | 178.5° | 179.8° |
| C4 | C5 | C6 | C7 | 12.7° | 94.8° |
| C4 | C5 | C6 | O | 168.7° | 85.3° |
| C5 | C4 | C8 | H9 | 90.7° | 84.8° |
| C5 | C4 | C8 | H10 | 29.3° | 155.2° |
| C5 | C4 | C8 | H11 | 149.3° | 35.2° |
| C5 | C4 | N | H | 179.8° | 179.9° |
| CL | C17 | C16 | H21 | 3.2° | 0.1° |
| CL | C17 | C18 | H22 | 2.5° | 0.0° |
| C2 | C5 | C6 | C7 | 166.0° | 85.3° |
| C5 | C2 | C1 | C | 96.8° | 90.3° |
| C2 | C5 | C6 | O | 12.7° | 94.7° |
| C5 | C2 | C1 | H4 | 142.7° | 29.7° |
| C5 | C2 | C1 | H5 | 23.6° | 149.7° |
| C1 | C2 | C5 | C6 | 2.6° | 0.2° |
| C2 | C1 | C | H4 | 120.4° | 120.0° |
| C2 | C1 | C | H5 | 120.4° | 120.0° |
| C2 | C1 | H4 | H5 | 118.7° | 120.0° |
| C2 | C1 | C | H2 | 180.0° | 60.0° |
| C2 | C1 | C | H3 | 60.0° | 60.0° |
| C2 | C1 | C | H1 | 60.0° | 180.0° |
| C5 | C6 | C7 | O | 178.6° | 179.9° |
| C5 | C6 | C7 | H7 | 178.6° | 94.9° |
| C5 | C6 | C7 | H8 | 58.6° | 145.0° |
| C5 | C6 | C7 | H6 | 61.4° | 25.0° |
| C6 | C7 | H7 | H8 | 120.0° | 120.1° |
| C6 | C7 | H7 | H6 | 120.0° | 120.0° |
| C6 | C7 | H8 | H6 | 120.0° | 120.0° |
| C | C1 | H4 | H5 | 118.7° | 120.0° |
| C1 | C | H2 | H3 | 120.0° | 120.0° |
| C1 | C | H2 | H1 | 120.0° | 120.0° |
| C1 | C | H3 | H1 | 120.0° | 120.0° |
| O | C6 | C7 | H7 | 0.0° | 85.0° |
| O | C6 | C7 | H8 | 120.0° | 35.1° |
| O | C6 | C7 | H6 | 120.0° | 155.1° |
| H12 | N1 | C10 | H13 | 162.5° | 145.3° |
| H7 | C7 | H8 | H6 | 120.0° | 119.9° |
| H9 | C8 | H10 | H11 | 120.0° | 120.0° |
| H13 | C10 | C11 | H14 | 179.5° | 171.1° |
| H19 | C13 | C12 | H16 | 158.9° | 51.7° |
| H19 | C13 | C12 | H17 | 39.0° | 68.9° |
| H18 | C13 | C12 | H16 | 40.6° | 171.1° |
| H18 | C13 | C12 | H17 | 79.3° | 50.5° |
| H20 | C15 | C16 | H21 | 1.2° | 0.1° |
| H15 | O2 | C11 | H14 | 60.1° | 59.5° |
| H14 | C11 | C12 | H16 | 173.6° | 169.5° |
| H14 | C11 | C12 | H17 | 66.5° | 70.0° |
| H4 | C1 | C | H2 | 59.6° | 180.0° |
| H4 | C1 | C | H3 | 179.6° | 60.0° |
| H4 | C1 | C | H1 | 60.4° | 60.0° |
| H5 | C1 | C | H2 | 59.5° | 60.0° |
| H5 | C1 | C | H3 | 60.4° | 180.0° |
| H5 | C1 | C | H1 | 179.6° | 60.0° |
| H2 | C | H3 | H1 | 120.0° | 120.0° |
