YQU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C21 | sing | 1.48Å | 1.49Å | |
| C3 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | N20 | sing | 1.36Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.41Å | Aromatic |
| C5 | N10 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.47Å | 1.50Å | |
| C7 | O8 | sing | 1.35Å | 1.28Å | |
| C7 | O9 | doub | 1.22Å | 1.24Å | |
| N10 | C11 | sing | 1.47Å | 1.46Å | |
| N10 | C19 | sing | 1.36Å | 1.37Å | Aromatic |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.37Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | N20 | doub | 1.30Å | 1.31Å | Aromatic |
| C21 | C22 | doub | 1.39Å | 1.41Å | Aromatic |
| C21 | C26 | sing | 1.39Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | CL28 | sing | 1.74Å | 1.74Å | |
| C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C27 | sing | 1.51Å | 1.51Å | |
| C25 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | H33 | sing | 1.09Å | 1.10Å | |
| C11 | H32 | sing | 1.09Å | 1.10Å | |
| C15 | H37 | sing | 1.08Å | 1.08Å | |
| C16 | H38 | sing | 1.08Å | 1.08Å | |
| C17 | H39 | sing | 1.08Å | 1.08Å | |
| C18 | H40 | sing | 1.08Å | 1.08Å | |
| C19 | H41 | sing | 1.08Å | 1.08Å | |
| C23 | H42 | sing | 1.08Å | 1.08Å | |
| C25 | H43 | sing | 1.08Å | 1.08Å | |
| C26 | H44 | sing | 1.08Å | 1.08Å | |
| C27 | H47 | sing | 1.09Å | 1.10Å | |
| C27 | H45 | sing | 1.09Å | 1.10Å | |
| C27 | H46 | sing | 1.09Å | 1.10Å | |
| C1 | H29 | sing | 1.08Å | 1.08Å | |
| C12 | H34 | sing | 1.09Å | 1.10Å | |
| C12 | H35 | sing | 1.09Å | 1.10Å | |
| C14 | H36 | sing | 1.08Å | 1.08Å | |
| C3 | H30 | sing | 1.08Å | 1.08Å | |
| O8 | H31 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 121.2° | 120.2° |
| C1 | C2 | C3 | 118.8° | 120.5° |
| C1 | C2 | C21 | 121.1° | 119.8° |
| C2 | C1 | H29 | 119.4° | 119.9° |
| C1 | C6 | C5 | 119.4° | 119.7° |
| C1 | C6 | C7 | 112.5° | 120.1° |
| C6 | C1 | H29 | 119.4° | 119.9° |
| C3 | C2 | C21 | 120.1° | 119.8° |
| C2 | C3 | C4 | 121.1° | 120.0° |
| C2 | C3 | H30 | 119.4° | 120.0° |
| C2 | C21 | C22 | 122.6° | 120.2° |
| C2 | C21 | C26 | 119.9° | 120.1° |
| C3 | C4 | C5 | 120.2° | 119.7° |
| C3 | C4 | N20 | 129.7° | 133.4° |
| C4 | C3 | H30 | 119.4° | 119.9° |
| C5 | C4 | N20 | 110.1° | 106.9° |
| C4 | C5 | C6 | 119.3° | 120.0° |
| C4 | C5 | N10 | 105.6° | 106.1° |
| C4 | N20 | C19 | 104.4° | 109.5° |
| C6 | C5 | N10 | 135.2° | 133.9° |
| C5 | C6 | C7 | 128.0° | 120.2° |
| C5 | N10 | C11 | 128.1° | 126.3° |
| C5 | N10 | C19 | 105.4° | 107.4° |
| C6 | C7 | O8 | 113.3° | 120.0° |
| C6 | C7 | O9 | 123.3° | 120.0° |
| O8 | C7 | O9 | 123.1° | 120.0° |
| C7 | O8 | H31 | 109.5° | 117.1° |
| C11 | N10 | C19 | 126.3° | 126.3° |
| N10 | C11 | C12 | 110.8° | 109.5° |
| N10 | C11 | H33 | 109.2° | 109.5° |
| N10 | C11 | H32 | 109.1° | 109.5° |
| N10 | C19 | N20 | 114.4° | 110.0° |
| N10 | C19 | H41 | 122.8° | 124.9° |
| C11 | C12 | C13 | 111.9° | 109.5° |
| C12 | C11 | H33 | 109.1° | 109.4° |
| C12 | C11 | H32 | 109.1° | 109.5° |
| C11 | C12 | H34 | 108.8° | 109.5° |
| C11 | C12 | H35 | 108.8° | 109.5° |
| C12 | C13 | C14 | 120.9° | 120.0° |
| C12 | C13 | C18 | 120.6° | 120.0° |
| C13 | C12 | H34 | 108.9° | 109.4° |
| C13 | C12 | H35 | 108.9° | 109.4° |
| C14 | C13 | C18 | 118.5° | 119.9° |
| C13 | C14 | C15 | 120.7° | 120.0° |
| C13 | C14 | H36 | 119.6° | 119.9° |
| C13 | C18 | C17 | 120.7° | 120.0° |
| C13 | C18 | H40 | 119.7° | 120.0° |
| C14 | C15 | C16 | 120.1° | 120.0° |
| C14 | C15 | H37 | 119.9° | 120.0° |
| C15 | C14 | H36 | 119.6° | 120.0° |
| C15 | C16 | C17 | 119.7° | 120.0° |
| C16 | C15 | H37 | 119.9° | 120.0° |
| C15 | C16 | H38 | 120.1° | 120.0° |
| C16 | C17 | C18 | 120.2° | 120.0° |
| C17 | C16 | H38 | 120.1° | 120.0° |
| C16 | C17 | H39 | 119.9° | 120.1° |
| C18 | C17 | H39 | 119.9° | 120.0° |
| C17 | C18 | H40 | 119.6° | 120.0° |
| N20 | C19 | H41 | 122.8° | 125.0° |
| C22 | C21 | C26 | 117.4° | 119.7° |
| C21 | C22 | C23 | 121.8° | 119.9° |
| C21 | C22 | CL28 | 121.0° | 120.0° |
| C21 | C26 | C25 | 120.5° | 119.8° |
| C21 | C26 | H44 | 119.8° | 120.1° |
| C23 | C22 | CL28 | 117.3° | 120.1° |
| C22 | C23 | C24 | 120.5° | 120.1° |
| C22 | C23 | H42 | 119.7° | 119.9° |
| C23 | C24 | C25 | 118.3° | 120.2° |
| C23 | C24 | C27 | 120.7° | 119.9° |
| C24 | C23 | H42 | 119.7° | 119.9° |
| C25 | C24 | C27 | 121.0° | 119.9° |
| C24 | C25 | C26 | 121.5° | 120.2° |
| C24 | C25 | H43 | 119.2° | 120.0° |
| C24 | C27 | H47 | 109.5° | 109.4° |
| C24 | C27 | H45 | 109.5° | 109.5° |
| C24 | C27 | H46 | 109.5° | 109.4° |
| C26 | C25 | H43 | 119.3° | 119.9° |
| C25 | C26 | H44 | 119.8° | 120.1° |
| H33 | C11 | H32 | 109.5° | 109.5° |
| H47 | C27 | H45 | 109.5° | 109.5° |
| H47 | C27 | H46 | 109.4° | 109.5° |
| H45 | C27 | H46 | 109.4° | 109.5° |
| H34 | C12 | H35 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H29 | 180.0° | 179.9° |
| C1 | C2 | C3 | C21 | 178.6° | 180.0° |
| C1 | C2 | C3 | C4 | 0.7° | 0.0° |
| C2 | C1 | C6 | C5 | 0.7° | 0.0° |
| C2 | C1 | C6 | C7 | 178.0° | 180.0° |
| C1 | C2 | C21 | C22 | 109.1° | 130.0° |
| C1 | C2 | C21 | C26 | 70.5° | 50.3° |
| C1 | C2 | C3 | H30 | 179.4° | 180.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.0° |
| C6 | C1 | C2 | C21 | 178.7° | 179.9° |
| C1 | C6 | C5 | C4 | 0.8° | 0.0° |
| C1 | C6 | C5 | C7 | 176.9° | 180.0° |
| C1 | C6 | C5 | N10 | 179.1° | 180.0° |
| C1 | C6 | C7 | O8 | 137.9° | 54.8° |
| C1 | C6 | C7 | O9 | 36.2° | 125.3° |
| C2 | C3 | C4 | H30 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.5° | 0.0° |
| C2 | C3 | C4 | N20 | 179.8° | 179.4° |
| C3 | C2 | C21 | C22 | 69.5° | 49.9° |
| C3 | C2 | C21 | C26 | 110.9° | 129.7° |
| C3 | C2 | C1 | H29 | 179.9° | 180.0° |
| C21 | C2 | C3 | C4 | 179.3° | 179.9° |
| C2 | C21 | C22 | C26 | 179.7° | 179.7° |
| C2 | C21 | C22 | C23 | 178.6° | 179.7° |
| C2 | C21 | C22 | CL28 | 0.3° | 0.4° |
| C2 | C21 | C26 | C25 | 179.5° | 179.7° |
| C2 | C21 | C26 | H44 | 0.5° | 0.3° |
| C21 | C2 | C1 | H29 | 1.3° | 0.0° |
| C21 | C2 | C3 | H30 | 0.7° | 0.0° |
| C3 | C4 | C5 | N20 | 179.4° | 179.6° |
| C3 | C4 | C5 | C6 | 0.2° | 0.0° |
| C3 | C4 | C5 | N10 | 179.7° | 180.0° |
| C3 | C4 | N20 | C19 | 178.8° | 179.9° |
| C4 | C5 | C6 | N10 | 179.9° | 179.9° |
| C4 | C5 | C6 | C7 | 177.7° | 180.0° |
| C4 | C5 | N10 | C11 | 176.7° | 179.7° |
| C4 | C5 | N10 | C19 | 1.9° | 0.2° |
| C5 | C4 | N20 | C19 | 0.5° | 0.4° |
| C5 | C4 | C3 | H30 | 179.5° | 180.0° |
| N20 | C4 | C5 | C6 | 179.2° | 179.6° |
| N20 | C4 | C5 | N10 | 0.9° | 0.4° |
| C4 | N20 | C19 | N10 | 1.8° | 0.3° |
| C4 | N20 | C19 | H41 | 178.2° | 180.0° |
| N20 | C4 | C3 | H30 | 0.2° | 0.5° |
| C5 | C6 | C7 | O8 | 39.2° | 125.2° |
| C5 | C6 | C7 | O9 | 146.7° | 54.7° |
| C6 | C5 | N10 | C11 | 3.4° | 0.3° |
| C6 | C5 | N10 | C19 | 178.2° | 179.7° |
| C5 | C6 | C1 | H29 | 179.4° | 180.0° |
| N10 | C5 | C6 | C7 | 2.2° | 0.0° |
| C5 | N10 | C11 | C19 | 173.8° | 180.0° |
| C5 | N10 | C11 | C12 | 68.7° | 76.8° |
| C5 | N10 | C19 | N20 | 2.4° | 0.0° |
| C5 | N10 | C11 | H33 | 51.5° | 43.2° |
| C5 | N10 | C11 | H32 | 171.1° | 163.2° |
| C5 | N10 | C19 | H41 | 177.6° | 179.7° |
| C6 | C7 | O8 | O9 | 174.1° | 179.9° |
| C7 | C6 | C1 | H29 | 2.0° | 0.0° |
| C6 | C7 | O8 | H31 | 174.2° | 179.9° |
| O9 | C7 | O8 | H31 | 0.0° | 0.0° |
| N10 | C11 | C12 | H33 | 120.2° | 120.0° |
| N10 | C11 | C12 | H32 | 120.2° | 120.0° |
| N10 | C11 | C12 | C13 | 179.6° | 180.0° |
| C11 | N10 | C19 | N20 | 177.3° | 180.0° |
| N10 | C11 | H33 | H32 | 119.4° | 120.0° |
| C11 | N10 | C19 | H41 | 2.7° | 0.3° |
| N10 | C11 | C12 | H34 | 60.1° | 60.0° |
| N10 | C11 | C12 | H35 | 59.2° | 60.0° |
| C19 | N10 | C11 | C12 | 105.1° | 103.1° |
| N10 | C19 | N20 | H41 | 180.0° | 179.7° |
| C19 | N10 | C11 | H33 | 134.7° | 136.9° |
| C19 | N10 | C11 | H32 | 15.1° | 16.9° |
| C11 | C12 | C13 | H34 | 120.4° | 120.1° |
| C11 | C12 | C13 | H35 | 120.4° | 120.0° |
| C11 | C12 | C13 | C14 | 108.8° | 90.0° |
| C11 | C12 | C13 | C18 | 70.5° | 90.3° |
| C12 | C11 | H33 | H32 | 119.4° | 120.0° |
| C11 | C12 | H34 | H35 | 118.8° | 120.0° |
| C12 | C13 | C14 | C18 | 179.4° | 179.7° |
| C12 | C13 | C14 | C15 | 179.8° | 179.8° |
| C12 | C13 | C18 | C17 | 179.3° | 179.7° |
| C13 | C12 | C11 | H33 | 59.3° | 60.0° |
| C13 | C12 | C11 | H32 | 60.3° | 60.0° |
| C12 | C13 | C18 | H40 | 0.7° | 0.2° |
| C13 | C12 | H34 | H35 | 118.9° | 119.9° |
| C12 | C13 | C14 | H36 | 0.2° | 0.3° |
| C13 | C14 | C15 | H36 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.6° | 0.0° |
| C14 | C13 | C18 | C17 | 0.0° | 0.0° |
| C13 | C14 | C15 | H37 | 179.4° | 180.0° |
| C14 | C13 | C18 | H40 | 179.9° | 180.0° |
| C14 | C13 | C12 | H34 | 11.5° | 30.1° |
| C14 | C13 | C12 | H35 | 130.8° | 150.0° |
| C18 | C13 | C14 | C15 | 0.4° | 0.0° |
| C13 | C18 | C17 | C16 | 0.3° | 0.0° |
| C13 | C18 | C17 | H40 | 180.0° | 180.0° |
| C13 | C18 | C17 | H39 | 179.7° | 180.0° |
| C18 | C13 | C12 | H34 | 169.1° | 149.7° |
| C18 | C13 | C12 | H35 | 49.8° | 29.8° |
| C18 | C13 | C14 | H36 | 179.6° | 180.0° |
| C14 | C15 | C16 | H37 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.3° | 0.0° |
| C14 | C15 | C16 | H38 | 179.6° | 179.9° |
| C15 | C16 | C17 | H38 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.1° | 0.0° |
| C15 | C16 | C17 | H39 | 179.9° | 180.0° |
| C16 | C15 | C14 | H36 | 179.4° | 180.0° |
| C16 | C17 | C18 | H39 | 180.0° | 180.0° |
| C17 | C16 | C15 | H37 | 179.7° | 180.0° |
| C16 | C17 | C18 | H40 | 179.7° | 180.0° |
| C18 | C17 | C16 | H38 | 179.9° | 180.0° |
| C21 | C22 | C23 | CL28 | 178.3° | 179.9° |
| C21 | C22 | C23 | C24 | 1.9° | 0.1° |
| C22 | C21 | C26 | C25 | 0.2° | 0.1° |
| C21 | C22 | C23 | H42 | 178.1° | 179.9° |
| C22 | C21 | C26 | H44 | 179.8° | 179.9° |
| C26 | C21 | C22 | C23 | 1.1° | 0.1° |
| C26 | C21 | C22 | CL28 | 179.3° | 180.0° |
| C21 | C26 | C25 | C24 | 0.1° | 0.1° |
| C21 | C26 | C25 | H44 | 180.0° | 180.0° |
| C21 | C26 | C25 | H43 | 179.9° | 180.0° |
| C22 | C23 | C24 | H42 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 1.8° | 0.1° |
| C22 | C23 | C24 | C27 | 178.2° | 180.0° |
| CL28 | C22 | C23 | C24 | 179.8° | 180.0° |
| CL28 | C22 | C23 | H42 | 0.2° | 0.0° |
| C23 | C24 | C25 | C27 | 180.0° | 179.9° |
| C23 | C24 | C25 | C26 | 0.9° | 0.1° |
| C23 | C24 | C25 | H43 | 179.1° | 180.0° |
| C23 | C24 | C27 | H47 | 90.0° | 90.0° |
| C23 | C24 | C27 | H45 | 150.0° | 149.9° |
| C23 | C24 | C27 | H46 | 30.0° | 29.9° |
| C24 | C25 | C26 | H43 | 180.0° | 179.9° |
| C25 | C24 | C23 | H42 | 178.2° | 179.9° |
| C24 | C25 | C26 | H44 | 179.9° | 179.9° |
| C25 | C24 | C27 | H47 | 90.0° | 90.1° |
| C25 | C24 | C27 | H45 | 30.0° | 29.9° |
| C25 | C24 | C27 | H46 | 150.0° | 150.0° |
| C27 | C24 | C25 | C26 | 179.1° | 180.0° |
| C27 | C24 | C23 | H42 | 1.8° | 0.0° |
| C27 | C24 | C25 | H43 | 0.9° | 0.1° |
| C24 | C27 | H47 | H45 | 120.0° | 120.0° |
| C24 | C27 | H47 | H46 | 120.0° | 119.9° |
| C24 | C27 | H45 | H46 | 120.0° | 120.0° |
| H33 | C11 | C12 | H34 | 179.7° | 60.0° |
| H33 | C11 | C12 | H35 | 61.0° | 180.0° |
| H32 | C11 | C12 | H34 | 60.1° | 180.0° |
| H32 | C11 | C12 | H35 | 179.4° | 60.0° |
| H37 | C15 | C16 | H38 | 0.3° | 0.0° |
| H37 | C15 | C14 | H36 | 0.5° | 0.1° |
| H38 | C16 | C17 | H39 | 0.1° | 0.0° |
| H39 | C17 | C18 | H40 | 0.3° | 0.0° |
| H43 | C25 | C26 | H44 | 0.1° | 0.0° |
| H47 | C27 | H45 | H46 | 120.0° | 120.1° |
