Y8E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | sing | 1.43Å | 1.41Å | |
| O1 | C27 | sing | 1.36Å | 1.36Å | |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C3 | N4 | doub | 1.29Å | 1.33Å | |
| C3 | N7 | sing | 1.37Å | 1.45Å | |
| N4 | N5 | sing | 1.40Å | 1.36Å | |
| N5 | C6 | sing | 1.35Å | 1.39Å | |
| C6 | N7 | sing | 1.35Å | 1.40Å | |
| C6 | O9 | doub | 1.22Å | 1.20Å | |
| N7 | C8 | sing | 1.46Å | 1.46Å | |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C15 | sing | 1.40Å | 1.38Å | Aromatic |
| C10 | C16 | sing | 1.48Å | 1.47Å | |
| C11 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C28 | sing | 1.48Å | 1.43Å | |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | O17 | doub | 1.22Å | 1.22Å | |
| C16 | N18 | sing | 1.35Å | 1.37Å | |
| N18 | C19 | sing | 1.47Å | 1.45Å | |
| C19 | C20 | sing | 1.53Å | 1.50Å | |
| C20 | O21 | sing | 1.43Å | 1.40Å | |
| O21 | C22 | sing | 1.43Å | 1.42Å | |
| C23 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | C28 | doub | 1.39Å | 1.38Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.37Å | Aromatic |
| C24 | CL29 | sing | 1.74Å | 1.71Å | |
| C25 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
| C25 | C30 | sing | 1.51Å | 1.50Å | |
| C26 | C27 | doub | 1.39Å | 1.40Å | Aromatic |
| C27 | C28 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | H37 | sing | 1.08Å | 1.08Å | |
| C13 | H38 | sing | 1.08Å | 1.08Å | |
| C15 | H40 | sing | 1.08Å | 1.08Å | |
| C19 | H43 | sing | 1.09Å | 1.10Å | |
| C19 | H42 | sing | 1.09Å | 1.10Å | |
| C20 | H44 | sing | 1.09Å | 1.10Å | |
| C20 | H45 | sing | 1.09Å | 1.10Å | |
| C22 | H48 | sing | 1.09Å | 1.10Å | |
| C22 | H46 | sing | 1.09Å | 1.10Å | |
| C22 | H47 | sing | 1.09Å | 1.10Å | |
| C23 | H49 | sing | 1.08Å | 1.08Å | |
| C26 | H50 | sing | 1.08Å | 1.08Å | |
| C2 | H32 | sing | 1.09Å | 1.10Å | |
| C2 | H31 | sing | 1.09Å | 1.10Å | |
| N5 | H33 | sing | 0.97Å | 1.00Å | |
| C8 | H34 | sing | 1.09Å | 1.10Å | |
| C8 | H36 | sing | 1.09Å | 1.10Å | |
| C8 | H35 | sing | 1.09Å | 1.10Å | |
| C14 | H39 | sing | 1.08Å | 1.08Å | |
| N18 | H41 | sing | 0.97Å | 1.00Å | |
| C30 | H51 | sing | 1.09Å | 1.10Å | |
| C30 | H52 | sing | 1.09Å | 1.10Å | |
| C30 | H53 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | O1 | C27 | 116.1° | 116.9° |
| O1 | C2 | C3 | 112.2° | 109.4° |
| O1 | C2 | H32 | 108.8° | 109.5° |
| O1 | C2 | H31 | 108.8° | 109.5° |
| O1 | C27 | C26 | 124.8° | 120.2° |
| O1 | C27 | C28 | 114.0° | 120.1° |
| C2 | C3 | N4 | 125.5° | 125.6° |
| C2 | C3 | N7 | 124.8° | 125.6° |
| C3 | C2 | H32 | 108.8° | 109.5° |
| C3 | C2 | H31 | 108.8° | 109.5° |
| N4 | C3 | N7 | 109.6° | 108.8° |
| C3 | N4 | N5 | 105.9° | 108.2° |
| C3 | N7 | C6 | 107.1° | 108.3° |
| C3 | N7 | C8 | 129.1° | 125.8° |
| N4 | N5 | C6 | 113.9° | 107.3° |
| N4 | N5 | H33 | 123.0° | 126.4° |
| N5 | C6 | N7 | 103.4° | 107.4° |
| N5 | C6 | O9 | 128.8° | 126.3° |
| C6 | N5 | H33 | 123.0° | 126.4° |
| N7 | C6 | O9 | 127.8° | 126.3° |
| C6 | N7 | C8 | 123.8° | 125.8° |
| N7 | C8 | H34 | 109.5° | 109.5° |
| N7 | C8 | H36 | 109.5° | 109.5° |
| N7 | C8 | H35 | 109.5° | 109.5° |
| C11 | C10 | C15 | 121.4° | 119.8° |
| C11 | C10 | C16 | 119.4° | 120.1° |
| C10 | C11 | C12 | 118.4° | 119.8° |
| C10 | C11 | H37 | 120.8° | 120.2° |
| C15 | C10 | C16 | 119.2° | 120.1° |
| C10 | C15 | C14 | 119.9° | 120.1° |
| C10 | C15 | H40 | 120.1° | 119.9° |
| C10 | C16 | O17 | 121.1° | 120.0° |
| C10 | C16 | N18 | 117.4° | 120.0° |
| C11 | C12 | C13 | 120.7° | 119.9° |
| C11 | C12 | C28 | 119.8° | 120.1° |
| C12 | C11 | H37 | 120.8° | 120.1° |
| C13 | C12 | C28 | 119.6° | 120.0° |
| C12 | C13 | C14 | 119.8° | 120.2° |
| C12 | C13 | H38 | 120.1° | 120.0° |
| C12 | C28 | C23 | 119.3° | 120.2° |
| C12 | C28 | C27 | 122.1° | 120.1° |
| C13 | C14 | C15 | 119.8° | 120.3° |
| C14 | C13 | H38 | 120.1° | 119.9° |
| C13 | C14 | H39 | 120.1° | 119.9° |
| C14 | C15 | H40 | 120.1° | 120.0° |
| C15 | C14 | H39 | 120.1° | 119.8° |
| O17 | C16 | N18 | 121.4° | 120.0° |
| C16 | N18 | C19 | 120.5° | 120.0° |
| C16 | N18 | H41 | 119.8° | 120.1° |
| N18 | C19 | C20 | 111.4° | 109.5° |
| N18 | C19 | H43 | 109.0° | 109.5° |
| N18 | C19 | H42 | 109.0° | 109.5° |
| C19 | N18 | H41 | 119.8° | 119.9° |
| C19 | C20 | O21 | 106.5° | 109.5° |
| C20 | C19 | H43 | 109.0° | 109.5° |
| C20 | C19 | H42 | 109.0° | 109.4° |
| C19 | C20 | H44 | 110.2° | 109.5° |
| C19 | C20 | H45 | 110.2° | 109.4° |
| C20 | O21 | C22 | 111.7° | 114.0° |
| O21 | C20 | H44 | 110.2° | 109.5° |
| O21 | C20 | H45 | 110.2° | 109.4° |
| O21 | C22 | H48 | 109.5° | 109.5° |
| O21 | C22 | H46 | 109.5° | 109.5° |
| O21 | C22 | H47 | 109.4° | 109.5° |
| C24 | C23 | C28 | 119.2° | 119.9° |
| C23 | C24 | C25 | 123.2° | 120.2° |
| C23 | C24 | CL29 | 117.7° | 119.9° |
| C24 | C23 | H49 | 120.4° | 120.1° |
| C23 | C28 | C27 | 118.7° | 119.7° |
| C28 | C23 | H49 | 120.4° | 120.0° |
| C25 | C24 | CL29 | 119.1° | 119.9° |
| C24 | C25 | C26 | 117.8° | 120.3° |
| C24 | C25 | C30 | 121.3° | 119.9° |
| C26 | C25 | C30 | 121.0° | 119.9° |
| C25 | C26 | C27 | 120.0° | 120.1° |
| C25 | C26 | H50 | 120.0° | 120.0° |
| C25 | C30 | H51 | 109.5° | 109.5° |
| C25 | C30 | H52 | 109.5° | 109.5° |
| C25 | C30 | H53 | 109.5° | 109.5° |
| C26 | C27 | C28 | 121.1° | 119.8° |
| C27 | C26 | H50 | 120.0° | 119.9° |
| H43 | C19 | H42 | 109.5° | 109.5° |
| H44 | C20 | H45 | 109.4° | 109.5° |
| H48 | C22 | H46 | 109.5° | 109.5° |
| H48 | C22 | H47 | 109.4° | 109.4° |
| H46 | C22 | H47 | 109.5° | 109.5° |
| H32 | C2 | H31 | 109.4° | 109.4° |
| H34 | C8 | H36 | 109.4° | 109.5° |
| H34 | C8 | H35 | 109.5° | 109.5° |
| H36 | C8 | H35 | 109.5° | 109.4° |
| H51 | C30 | H52 | 109.5° | 109.5° |
| H51 | C30 | H53 | 109.5° | 109.5° |
| H52 | C30 | H53 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C3 | H32 | 120.4° | 120.0° |
| O1 | C2 | C3 | H31 | 120.4° | 120.0° |
| O1 | C2 | C3 | N4 | 117.0° | 0.0° |
| O1 | C2 | C3 | N7 | 65.7° | 179.7° |
| C2 | O1 | C27 | C26 | 0.2° | 0.0° |
| C2 | O1 | C27 | C28 | 179.8° | 179.9° |
| O1 | C2 | H32 | H31 | 118.7° | 120.0° |
| C27 | O1 | C2 | C3 | 178.9° | 180.0° |
| O1 | C27 | C28 | C12 | 0.5° | 0.1° |
| O1 | C27 | C28 | C23 | 179.4° | 179.9° |
| O1 | C27 | C26 | C25 | 179.4° | 179.9° |
| O1 | C27 | C26 | C28 | 180.0° | 179.9° |
| O1 | C27 | C26 | H50 | 0.6° | 0.1° |
| C27 | O1 | C2 | H32 | 58.5° | 60.0° |
| C27 | O1 | C2 | H31 | 60.7° | 60.0° |
| C2 | C3 | N4 | N7 | 177.7° | 179.8° |
| C2 | C3 | N4 | N5 | 178.5° | 180.0° |
| C2 | C3 | N7 | C6 | 178.4° | 179.9° |
| C2 | C3 | N7 | C8 | 2.0° | 0.0° |
| C3 | C2 | H32 | H31 | 118.7° | 120.0° |
| C3 | N4 | N5 | C6 | 0.8° | 0.0° |
| N4 | C3 | N7 | C6 | 0.7° | 0.4° |
| N4 | C3 | N7 | C8 | 179.7° | 179.8° |
| N4 | C3 | C2 | H32 | 3.5° | 120.0° |
| N4 | C3 | C2 | H31 | 122.6° | 120.0° |
| C3 | N4 | N5 | H33 | 179.2° | 180.0° |
| N7 | C3 | N4 | N5 | 0.8° | 0.2° |
| C3 | N7 | C6 | N5 | 0.2° | 0.4° |
| C3 | N7 | C6 | C8 | 179.7° | 179.8° |
| C3 | N7 | C6 | O9 | 179.7° | 179.9° |
| N7 | C3 | C2 | H32 | 173.9° | 59.7° |
| N7 | C3 | C2 | H31 | 54.7° | 60.3° |
| C3 | N7 | C8 | H34 | 180.0° | 90.1° |
| C3 | N7 | C8 | H36 | 60.0° | 150.0° |
| C3 | N7 | C8 | H35 | 60.0° | 30.0° |
| N4 | N5 | C6 | H33 | 180.0° | 179.9° |
| N4 | N5 | C6 | N7 | 0.3° | 0.3° |
| N4 | N5 | C6 | O9 | 179.8° | 180.0° |
| N5 | C6 | N7 | O9 | 179.9° | 179.7° |
| N5 | C6 | N7 | C8 | 179.9° | 179.7° |
| N7 | C6 | N5 | H33 | 179.6° | 179.8° |
| C6 | N7 | C8 | H34 | 0.4° | 89.8° |
| C6 | N7 | C8 | H36 | 120.4° | 30.2° |
| C6 | N7 | C8 | H35 | 119.6° | 150.2° |
| O9 | C6 | N7 | C8 | 0.0° | 0.0° |
| O9 | C6 | N5 | H33 | 0.2° | 0.1° |
| N7 | C8 | H34 | H36 | 120.0° | 120.0° |
| N7 | C8 | H34 | H35 | 120.0° | 120.1° |
| N7 | C8 | H36 | H35 | 120.0° | 120.0° |
| C11 | C10 | C15 | C16 | 177.5° | 179.8° |
| C10 | C11 | C12 | H37 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 1.5° | 0.0° |
| C10 | C11 | C12 | C28 | 179.6° | 180.0° |
| C11 | C10 | C15 | C14 | 1.2° | 0.0° |
| C11 | C10 | C16 | O17 | 30.4° | 0.0° |
| C11 | C10 | C16 | N18 | 152.5° | 180.0° |
| C11 | C10 | C15 | H40 | 178.8° | 180.0° |
| C15 | C10 | C11 | C12 | 1.7° | 0.0° |
| C10 | C15 | C14 | C13 | 0.4° | 0.0° |
| C10 | C15 | C14 | H40 | 180.0° | 180.0° |
| C15 | C10 | C16 | O17 | 147.2° | 179.8° |
| C15 | C10 | C16 | N18 | 29.9° | 0.3° |
| C15 | C10 | C11 | H37 | 178.3° | 180.0° |
| C10 | C15 | C14 | H39 | 179.6° | 179.9° |
| C16 | C10 | C11 | C12 | 179.2° | 179.7° |
| C16 | C10 | C15 | C14 | 178.7° | 179.7° |
| C10 | C16 | O17 | N18 | 176.9° | 180.0° |
| C10 | C16 | N18 | C19 | 179.2° | 180.0° |
| C16 | C10 | C11 | H37 | 0.8° | 0.3° |
| C16 | C10 | C15 | H40 | 1.3° | 0.2° |
| C10 | C16 | N18 | H41 | 0.7° | 0.0° |
| C11 | C12 | C13 | C28 | 179.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.8° | 0.0° |
| C11 | C12 | C28 | C23 | 71.0° | 50.0° |
| C11 | C12 | C28 | C27 | 109.2° | 130.0° |
| C11 | C12 | C13 | H38 | 179.3° | 180.0° |
| C12 | C13 | C14 | H38 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.2° | 0.1° |
| C13 | C12 | C28 | C23 | 110.0° | 130.0° |
| C13 | C12 | C28 | C27 | 69.8° | 50.0° |
| C13 | C12 | C11 | H37 | 178.5° | 180.0° |
| C12 | C13 | C14 | H39 | 179.8° | 180.0° |
| C28 | C12 | C13 | C14 | 179.7° | 180.0° |
| C12 | C28 | C23 | C24 | 179.9° | 180.0° |
| C12 | C28 | C23 | C27 | 179.9° | 180.0° |
| C12 | C28 | C27 | C26 | 179.5° | 180.0° |
| C28 | C12 | C11 | H37 | 0.4° | 0.0° |
| C28 | C12 | C13 | H38 | 0.3° | 0.0° |
| C12 | C28 | C23 | H49 | 0.1° | 0.3° |
| C13 | C14 | C15 | H39 | 180.0° | 179.9° |
| C13 | C14 | C15 | H40 | 179.6° | 180.0° |
| C15 | C14 | C13 | H38 | 179.8° | 180.0° |
| O17 | C16 | N18 | C19 | 2.2° | 0.0° |
| O17 | C16 | N18 | H41 | 177.8° | 180.0° |
| C16 | N18 | C19 | H41 | 180.0° | 180.0° |
| C16 | N18 | C19 | C20 | 146.5° | 179.9° |
| C16 | N18 | C19 | H43 | 93.2° | 60.0° |
| C16 | N18 | C19 | H42 | 26.2° | 60.0° |
| N18 | C19 | C20 | H43 | 120.3° | 120.0° |
| N18 | C19 | C20 | H42 | 120.3° | 119.9° |
| N18 | C19 | C20 | O21 | 95.8° | 64.9° |
| N18 | C19 | H43 | H42 | 119.1° | 120.0° |
| N18 | C19 | C20 | H44 | 23.8° | 175.0° |
| N18 | C19 | C20 | H45 | 144.7° | 55.0° |
| C19 | C20 | O21 | H44 | 119.5° | 120.0° |
| C19 | C20 | O21 | H45 | 119.6° | 119.9° |
| C19 | C20 | O21 | C22 | 111.5° | 180.0° |
| C20 | C19 | H43 | H42 | 119.1° | 120.0° |
| C19 | C20 | H44 | H45 | 121.4° | 119.9° |
| C20 | C19 | N18 | H41 | 33.5° | 0.0° |
| O21 | C20 | C19 | H43 | 143.9° | 175.0° |
| O21 | C20 | C19 | H42 | 24.6° | 55.0° |
| O21 | C20 | H44 | H45 | 121.4° | 120.0° |
| C20 | O21 | C22 | H48 | 180.0° | 60.0° |
| C20 | O21 | C22 | H46 | 60.0° | 60.0° |
| C20 | O21 | C22 | H47 | 60.0° | 179.9° |
| C22 | O21 | C20 | H44 | 129.0° | 60.0° |
| C22 | O21 | C20 | H45 | 8.1° | 60.1° |
| O21 | C22 | H48 | H46 | 120.0° | 120.0° |
| O21 | C22 | H48 | H47 | 120.0° | 120.0° |
| O21 | C22 | H46 | H47 | 120.0° | 120.0° |
| C24 | C23 | C28 | H49 | 180.0° | 179.7° |
| C23 | C24 | C25 | CL29 | 179.7° | 179.9° |
| C23 | C24 | C25 | C26 | 0.4° | 0.1° |
| C23 | C24 | C25 | C30 | 179.8° | 179.9° |
| C24 | C23 | C28 | C27 | 0.2° | 0.1° |
| C28 | C23 | C24 | C25 | 0.3° | 0.1° |
| C28 | C23 | C24 | CL29 | 180.0° | 180.0° |
| C23 | C28 | C27 | C26 | 0.6° | 0.0° |
| C24 | C25 | C26 | C30 | 179.9° | 180.0° |
| C24 | C25 | C26 | C27 | 0.1° | 0.0° |
| C25 | C24 | C23 | H49 | 179.7° | 179.8° |
| C24 | C25 | C26 | H50 | 179.9° | 180.0° |
| C24 | C25 | C30 | H51 | 89.9° | 90.0° |
| C24 | C25 | C30 | H52 | 150.1° | 150.0° |
| C24 | C25 | C30 | H53 | 30.1° | 30.0° |
| CL29 | C24 | C25 | C26 | 179.9° | 180.0° |
| CL29 | C24 | C25 | C30 | 0.0° | 0.0° |
| CL29 | C24 | C23 | H49 | 0.0° | 0.3° |
| C25 | C26 | C27 | H50 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 0.6° | 0.0° |
| C26 | C25 | C30 | H51 | 89.9° | 90.0° |
| C26 | C25 | C30 | H52 | 30.1° | 30.0° |
| C26 | C25 | C30 | H53 | 150.1° | 150.0° |
| C30 | C25 | C26 | C27 | 179.8° | 180.0° |
| C30 | C25 | C26 | H50 | 0.2° | 0.0° |
| C25 | C30 | H51 | H52 | 120.0° | 120.0° |
| C25 | C30 | H51 | H53 | 120.0° | 120.0° |
| C25 | C30 | H52 | H53 | 120.0° | 120.0° |
| C27 | C28 | C23 | H49 | 179.8° | 179.8° |
| C28 | C27 | C26 | H50 | 179.4° | 180.0° |
| H38 | C13 | C14 | H39 | 0.2° | 0.1° |
| H40 | C15 | C14 | H39 | 0.4° | 0.0° |
| H43 | C19 | C20 | H44 | 96.5° | 55.0° |
| H43 | C19 | C20 | H45 | 24.4° | 65.0° |
| H43 | C19 | N18 | H41 | 86.8° | 120.0° |
| H42 | C19 | C20 | H44 | 144.1° | 65.1° |
| H42 | C19 | C20 | H45 | 95.0° | 174.9° |
| H42 | C19 | N18 | H41 | 153.8° | 119.9° |
| H48 | C22 | H46 | H47 | 120.0° | 120.0° |
| H34 | C8 | H36 | H35 | 120.0° | 120.0° |
| H51 | C30 | H52 | H53 | 120.0° | 120.0° |
