QY1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C20 | sing | 1.55Å | 1.52Å | |
| C18 | C17 | sing | 1.54Å | 1.53Å | |
| C8 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.55Å | 1.53Å | |
| C5 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| O27 | C14 | sing | 1.36Å | 1.36Å | |
| O27 | C22 | sing | 1.43Å | 1.42Å | |
| C10 | C4 | doub | 1.37Å | 1.39Å | Aromatic |
| C10 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | C11 | sing | 1.41Å | 1.40Å | Aromatic |
| C14 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | C19 | sing | 1.54Å | 1.53Å | |
| C12 | C23 | sing | 1.51Å | 1.53Å | |
| C12 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | C23 | sing | 1.53Å | 1.52Å | |
| C21 | C19 | sing | 1.54Å | 1.53Å | |
| C22 | C15 | sing | 1.51Å | 1.50Å | |
| C15 | N24 | doub | 1.31Å | 1.35Å | Aromatic |
| C23 | C16 | sing | 1.51Å | 1.53Å | |
| C11 | C3 | doub | 1.40Å | 1.41Å | Aromatic |
| C11 | C13 | sing | 1.42Å | 1.41Å | Aromatic |
| C9 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | C1 | sing | 1.36Å | 1.39Å | Aromatic |
| N24 | C13 | sing | 1.34Å | 1.34Å | Aromatic |
| C13 | C7 | doub | 1.40Å | 1.39Å | Aromatic |
| C16 | O25 | doub | 1.21Å | 1.22Å | |
| C16 | O26 | sing | 1.34Å | 1.36Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C2 | sing | 1.36Å | 1.40Å | Aromatic |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C20 | H17 | sing | 1.09Å | 1.10Å | |
| C20 | H18 | sing | 1.09Å | 1.10Å | |
| C21 | H19 | sing | 1.09Å | 1.10Å | |
| C22 | H20 | sing | 1.09Å | 1.10Å | |
| C22 | H21 | sing | 1.09Å | 1.10Å | |
| C23 | H22 | sing | 1.09Å | 1.10Å | |
| O26 | H23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C18 | C17 | 105.5° | 104.2° |
| C18 | C20 | C21 | 104.1° | 102.7° |
| C20 | C18 | H13 | 110.5° | 110.4° |
| C20 | C18 | H14 | 110.5° | 110.5° |
| C18 | C20 | H17 | 110.8° | 110.8° |
| C18 | C20 | H18 | 110.8° | 110.7° |
| C18 | C17 | C19 | 106.6° | 106.6° |
| C18 | C17 | H11 | 110.2° | 110.0° |
| C18 | C17 | H12 | 110.2° | 110.1° |
| C17 | C18 | H13 | 110.5° | 110.5° |
| C17 | C18 | H14 | 110.5° | 110.5° |
| C5 | C8 | C14 | 119.9° | 119.9° |
| C8 | C5 | C12 | 120.2° | 120.1° |
| C8 | C5 | H4 | 119.9° | 120.0° |
| C5 | C8 | H8 | 120.0° | 120.0° |
| C8 | C14 | O27 | 119.5° | 120.1° |
| C8 | C14 | C9 | 120.1° | 119.9° |
| C14 | C8 | H8 | 120.1° | 120.0° |
| C20 | C21 | C23 | 112.1° | 110.5° |
| C20 | C21 | C19 | 104.1° | 104.2° |
| C21 | C20 | H17 | 110.8° | 110.7° |
| C21 | C20 | H18 | 110.8° | 110.8° |
| C20 | C21 | H19 | 109.5° | 110.5° |
| C5 | C12 | C23 | 119.2° | 119.9° |
| C5 | C12 | C6 | 120.0° | 120.1° |
| C12 | C5 | H4 | 119.9° | 120.0° |
| C14 | O27 | C22 | 117.4° | 117.0° |
| O27 | C14 | C9 | 120.4° | 120.0° |
| O27 | C22 | C15 | 109.6° | 109.5° |
| O27 | C22 | H20 | 109.4° | 109.4° |
| O27 | C22 | H21 | 109.5° | 109.5° |
| C4 | C10 | C15 | 117.0° | 119.9° |
| C10 | C4 | C11 | 120.6° | 118.2° |
| C10 | C4 | H5 | 119.7° | 120.9° |
| C4 | C10 | H10 | 121.5° | 120.1° |
| C10 | C15 | C22 | 120.0° | 119.1° |
| C10 | C15 | N24 | 124.0° | 121.7° |
| C15 | C10 | H10 | 121.5° | 120.0° |
| C4 | C11 | C3 | 122.0° | 121.4° |
| C4 | C11 | C13 | 117.9° | 119.0° |
| C11 | C4 | H5 | 119.7° | 121.0° |
| C14 | C9 | C6 | 120.0° | 119.9° |
| C14 | C9 | H9 | 120.0° | 120.1° |
| C17 | C19 | C21 | 106.5° | 106.6° |
| C19 | C17 | H11 | 110.2° | 110.0° |
| C19 | C17 | H12 | 110.2° | 110.0° |
| C17 | C19 | H15 | 110.2° | 110.0° |
| C17 | C19 | H16 | 110.2° | 110.1° |
| C23 | C12 | C6 | 120.8° | 120.0° |
| C12 | C23 | C21 | 114.9° | 109.4° |
| C12 | C23 | C16 | 113.0° | 109.5° |
| C12 | C23 | H22 | 105.5° | 109.5° |
| C12 | C6 | C9 | 119.9° | 120.1° |
| C12 | C6 | H2 | 120.1° | 120.0° |
| C23 | C21 | C19 | 111.9° | 110.4° |
| C21 | C23 | C16 | 111.4° | 109.4° |
| C23 | C21 | H19 | 109.7° | 110.5° |
| C21 | C23 | H22 | 105.6° | 109.5° |
| C21 | C19 | H15 | 110.2° | 110.0° |
| C21 | C19 | H16 | 110.2° | 110.1° |
| C19 | C21 | H19 | 109.5° | 110.6° |
| C22 | C15 | N24 | 115.9° | 119.2° |
| C15 | C22 | H20 | 109.5° | 109.5° |
| C15 | C22 | H21 | 109.5° | 109.5° |
| C15 | N24 | C13 | 118.8° | 121.3° |
| C23 | C16 | O25 | 125.2° | 120.0° |
| C23 | C16 | O26 | 112.6° | 120.0° |
| C16 | C23 | H22 | 105.5° | 109.5° |
| C3 | C11 | C13 | 120.1° | 119.6° |
| C11 | C3 | C1 | 120.3° | 119.6° |
| C11 | C3 | H6 | 119.8° | 120.2° |
| C11 | C13 | N24 | 121.6° | 119.8° |
| C11 | C13 | C7 | 118.5° | 119.1° |
| C9 | C6 | H2 | 120.0° | 120.0° |
| C6 | C9 | H9 | 120.0° | 120.0° |
| C3 | C1 | C2 | 119.7° | 120.9° |
| C3 | C1 | H3 | 120.1° | 119.6° |
| C1 | C3 | H6 | 119.8° | 120.2° |
| N24 | C13 | C7 | 120.0° | 121.1° |
| C13 | C7 | C2 | 121.4° | 119.8° |
| C13 | C7 | H1 | 119.3° | 120.1° |
| O25 | C16 | O26 | 122.2° | 120.0° |
| C16 | O26 | H23 | 109.5° | 117.0° |
| C1 | C2 | C7 | 120.0° | 121.1° |
| C2 | C1 | H3 | 120.1° | 119.6° |
| C1 | C2 | H7 | 120.0° | 119.4° |
| C2 | C7 | H1 | 119.3° | 120.1° |
| C7 | C2 | H7 | 120.0° | 119.5° |
| H11 | C17 | H12 | 109.5° | 110.1° |
| H13 | C18 | H14 | 109.4° | 110.5° |
| H15 | C19 | H16 | 109.5° | 110.0° |
| H17 | C20 | H18 | 109.5° | 110.9° |
| H20 | C22 | H21 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C18 | C17 | H13 | 119.4° | 118.6° |
| C20 | C18 | C17 | H14 | 119.4° | 118.7° |
| C18 | C20 | C21 | H17 | 119.1° | 118.3° |
| C18 | C20 | C21 | H18 | 119.1° | 118.3° |
| C20 | C18 | C17 | C19 | 16.6° | 23.6° |
| C18 | C20 | C21 | C23 | 157.6° | 156.6° |
| C18 | C20 | C21 | C19 | 36.5° | 37.9° |
| C20 | C18 | C17 | H11 | 102.9° | 95.7° |
| C20 | C18 | C17 | H12 | 136.1° | 142.9° |
| C20 | C18 | H13 | H14 | 121.9° | 122.5° |
| C18 | C20 | H17 | H18 | 122.5° | 123.3° |
| C18 | C20 | C21 | H19 | 80.4° | 80.9° |
| C17 | C18 | C20 | C21 | 33.0° | 38.0° |
| C18 | C17 | C19 | H11 | 119.5° | 119.3° |
| C18 | C17 | C19 | H12 | 119.5° | 119.3° |
| C18 | C17 | C19 | C21 | 6.1° | 0.0° |
| C18 | C17 | H11 | H12 | 121.3° | 121.4° |
| C17 | C18 | H13 | H14 | 121.8° | 122.7° |
| C18 | C17 | C19 | H15 | 113.4° | 119.3° |
| C18 | C17 | C19 | H16 | 125.6° | 119.3° |
| C17 | C18 | C20 | H17 | 152.1° | 156.2° |
| C17 | C18 | C20 | H18 | 86.2° | 80.4° |
| C5 | C8 | C14 | H8 | 180.0° | 179.7° |
| C8 | C5 | C12 | H4 | 180.0° | 179.9° |
| C5 | C8 | C14 | O27 | 179.8° | 180.0° |
| C5 | C8 | C14 | C9 | 0.0° | 0.3° |
| C8 | C5 | C12 | C23 | 179.8° | 180.0° |
| C8 | C5 | C12 | C6 | 0.0° | 0.0° |
| C14 | C8 | C5 | C12 | 0.0° | 0.3° |
| C8 | C14 | O27 | C9 | 179.8° | 179.7° |
| C8 | C14 | O27 | C22 | 159.1° | 180.0° |
| C8 | C14 | C9 | C6 | 0.1° | 0.0° |
| C14 | C8 | C5 | H4 | 180.0° | 179.8° |
| C8 | C14 | C9 | H9 | 179.9° | 180.0° |
| C20 | C21 | C19 | C17 | 26.3° | 23.6° |
| C20 | C21 | C23 | C12 | 66.9° | 60.0° |
| C20 | C21 | C23 | C19 | 116.5° | 114.7° |
| C20 | C21 | C23 | H19 | 121.9° | 122.6° |
| C20 | C21 | C19 | H19 | 117.0° | 118.8° |
| C20 | C21 | C23 | C16 | 162.9° | 180.0° |
| C21 | C20 | C18 | H13 | 152.3° | 80.7° |
| C21 | C20 | C18 | H14 | 86.4° | 156.7° |
| C20 | C21 | C19 | H15 | 93.2° | 95.7° |
| C20 | C21 | C19 | H16 | 145.9° | 142.9° |
| C21 | C20 | H17 | H18 | 122.5° | 123.4° |
| C20 | C21 | C23 | H22 | 48.9° | 60.0° |
| C5 | C12 | C23 | C6 | 179.8° | 180.0° |
| C5 | C12 | C23 | C21 | 109.4° | 120.0° |
| C5 | C12 | C23 | C16 | 121.2° | 120.1° |
| C5 | C12 | C6 | C9 | 0.0° | 0.3° |
| C5 | C12 | C6 | H2 | 180.0° | 180.0° |
| C12 | C5 | C8 | H8 | 180.0° | 180.0° |
| C5 | C12 | C23 | H22 | 6.5° | 0.0° |
| C14 | O27 | C22 | C15 | 90.6° | 180.0° |
| O27 | C14 | C9 | C6 | 179.8° | 179.7° |
| O27 | C14 | C8 | H8 | 0.2° | 0.3° |
| O27 | C14 | C9 | H9 | 0.1° | 0.2° |
| C14 | O27 | C22 | H20 | 149.4° | 60.0° |
| C14 | O27 | C22 | H21 | 29.4° | 60.0° |
| O27 | C22 | C15 | C10 | 20.2° | 0.0° |
| C22 | O27 | C14 | C9 | 21.1° | 0.3° |
| O27 | C22 | C15 | H20 | 120.0° | 120.0° |
| O27 | C22 | C15 | H21 | 120.0° | 120.1° |
| O27 | C22 | C15 | N24 | 159.7° | 179.8° |
| O27 | C22 | H20 | H21 | 119.9° | 120.0° |
| C4 | C10 | C15 | H10 | 180.0° | 179.6° |
| C10 | C4 | C11 | H5 | 180.0° | 179.6° |
| C4 | C10 | C15 | C22 | 179.9° | 180.0° |
| C4 | C10 | C15 | N24 | 0.1° | 0.2° |
| C10 | C4 | C11 | C3 | 180.0° | 179.6° |
| C10 | C4 | C11 | C13 | 0.3° | 0.4° |
| C15 | C10 | C4 | C11 | 0.3° | 0.4° |
| C10 | C15 | C22 | N24 | 179.8° | 179.8° |
| C10 | C15 | N24 | C13 | 0.5° | 0.1° |
| C15 | C10 | C4 | H5 | 179.7° | 179.2° |
| C10 | C15 | C22 | H20 | 99.8° | 120.0° |
| C10 | C15 | C22 | H21 | 140.2° | 120.0° |
| C4 | C11 | C3 | C13 | 179.7° | 179.2° |
| C4 | C11 | C3 | C1 | 179.7° | 180.0° |
| C4 | C11 | C13 | N24 | 0.1° | 0.2° |
| C4 | C11 | C13 | C7 | 179.7° | 179.8° |
| C4 | C11 | C3 | H6 | 0.3° | 0.5° |
| C11 | C4 | C10 | H10 | 179.7° | 180.0° |
| C14 | C9 | C6 | C12 | 0.1° | 0.3° |
| C14 | C9 | C6 | H9 | 180.0° | 179.9° |
| C14 | C9 | C6 | H2 | 179.9° | 180.0° |
| C9 | C14 | C8 | H8 | 180.0° | 180.0° |
| C17 | C19 | C21 | C23 | 147.6° | 142.3° |
| C17 | C19 | C21 | H15 | 119.5° | 119.3° |
| C17 | C19 | C21 | H16 | 119.5° | 119.3° |
| C19 | C17 | H11 | H12 | 121.3° | 121.4° |
| C19 | C17 | C18 | H13 | 136.0° | 95.0° |
| C19 | C17 | C18 | H14 | 102.8° | 142.3° |
| C17 | C19 | H15 | H16 | 121.4° | 121.4° |
| C17 | C19 | C21 | H19 | 90.6° | 95.1° |
| C12 | C23 | C21 | C16 | 130.1° | 119.9° |
| C12 | C23 | C21 | H22 | 115.8° | 120.0° |
| C12 | C23 | C21 | C19 | 176.6° | 174.8° |
| C12 | C23 | C16 | H22 | 114.7° | 120.0° |
| C23 | C12 | C6 | C9 | 179.9° | 179.7° |
| C12 | C23 | C16 | O25 | 100.7° | 0.1° |
| C12 | C23 | C16 | O26 | 79.5° | 180.0° |
| C23 | C12 | C6 | H2 | 0.1° | 0.0° |
| C23 | C12 | C5 | H4 | 0.2° | 0.1° |
| C12 | C23 | C21 | H19 | 54.9° | 62.5° |
| C6 | C12 | C23 | C21 | 70.7° | 60.0° |
| C6 | C12 | C23 | C16 | 58.6° | 60.0° |
| C12 | C6 | C9 | H2 | 180.0° | 179.7° |
| C6 | C12 | C5 | H4 | 180.0° | 179.9° |
| C12 | C6 | C9 | H9 | 179.9° | 179.7° |
| C6 | C12 | C23 | H22 | 173.4° | 180.0° |
| C23 | C21 | C19 | H19 | 121.8° | 122.6° |
| C21 | C23 | C16 | H22 | 114.1° | 120.1° |
| C21 | C23 | C16 | O25 | 128.1° | 120.0° |
| C21 | C23 | C16 | O26 | 51.7° | 60.1° |
| C23 | C21 | C19 | H15 | 28.1° | 23.0° |
| C23 | C21 | C19 | H16 | 92.9° | 98.4° |
| C23 | C21 | C20 | H17 | 83.2° | 85.1° |
| C23 | C21 | C20 | H18 | 38.5° | 38.3° |
| C19 | C21 | C23 | C16 | 46.5° | 65.3° |
| C21 | C19 | C17 | H11 | 125.6° | 119.3° |
| C21 | C19 | C17 | H12 | 113.4° | 119.3° |
| C21 | C19 | H15 | H16 | 121.4° | 121.4° |
| C19 | C21 | C20 | H17 | 155.7° | 156.3° |
| C19 | C21 | C20 | H18 | 82.6° | 80.3° |
| C19 | C21 | C23 | H22 | 67.6° | 54.8° |
| C22 | C15 | N24 | C13 | 179.7° | 179.7° |
| C22 | C15 | C10 | H10 | 0.1° | 0.5° |
| C15 | C22 | H20 | H21 | 120.0° | 120.0° |
| C15 | N24 | C13 | C11 | 0.5° | 0.1° |
| C15 | N24 | C13 | C7 | 179.9° | 180.0° |
| N24 | C15 | C10 | H10 | 179.9° | 179.8° |
| N24 | C15 | C22 | H20 | 80.3° | 59.8° |
| N24 | C15 | C22 | H21 | 39.6° | 60.2° |
| C23 | C16 | O25 | O26 | 179.8° | 179.9° |
| C16 | C23 | C21 | H19 | 75.2° | 57.4° |
| C23 | C16 | O26 | H23 | 179.8° | 180.0° |
| C11 | C3 | C1 | H6 | 180.0° | 179.5° |
| C3 | C11 | C13 | N24 | 179.6° | 179.4° |
| C3 | C11 | C13 | C7 | 0.0° | 0.5° |
| C11 | C3 | C1 | C2 | 0.0° | 0.5° |
| C11 | C3 | C1 | H3 | 180.0° | 179.5° |
| C3 | C11 | C4 | H5 | 0.0° | 0.1° |
| C13 | C11 | C3 | C1 | 0.0° | 0.8° |
| C11 | C13 | N24 | C7 | 179.6° | 179.9° |
| C11 | C13 | C7 | C2 | 0.0° | 0.0° |
| C11 | C13 | C7 | H1 | 179.9° | 179.8° |
| C13 | C11 | C4 | H5 | 179.7° | 179.2° |
| C13 | C11 | C3 | H6 | 180.0° | 179.7° |
| C3 | C1 | C2 | H3 | 180.0° | 180.0° |
| C3 | C1 | C2 | C7 | 0.0° | 0.0° |
| C3 | C1 | C2 | H7 | 179.9° | 180.0° |
| N24 | C13 | C7 | C2 | 179.6° | 179.9° |
| N24 | C13 | C7 | H1 | 0.4° | 0.3° |
| C13 | C7 | C2 | C1 | 0.1° | 0.3° |
| C13 | C7 | C2 | H1 | 180.0° | 179.8° |
| C13 | C7 | C2 | H7 | 179.9° | 179.7° |
| O25 | C16 | C23 | H22 | 14.0° | 119.9° |
| O25 | C16 | O26 | H23 | 0.0° | 0.1° |
| O26 | C16 | C23 | H22 | 165.8° | 60.0° |
| C1 | C2 | C7 | H7 | 180.0° | 180.0° |
| C1 | C2 | C7 | H1 | 179.9° | 180.0° |
| C2 | C1 | C3 | H6 | 180.0° | 180.0° |
| C7 | C2 | C1 | H3 | 180.0° | 180.0° |
| H1 | C7 | C2 | H7 | 0.1° | 0.0° |
| H2 | C6 | C9 | H9 | 0.1° | 0.1° |
| H3 | C1 | C3 | H6 | 0.0° | 0.0° |
| H3 | C1 | C2 | H7 | 0.0° | 0.1° |
| H4 | C5 | C8 | H8 | 0.0° | 0.1° |
| H5 | C4 | C10 | H10 | 0.3° | 0.4° |
| H11 | C17 | C18 | H13 | 16.4° | 145.7° |
| H11 | C17 | C18 | H14 | 137.7° | 23.0° |
| H11 | C17 | C19 | H15 | 6.1° | 0.0° |
| H11 | C17 | C19 | H16 | 114.8° | 121.4° |
| H12 | C17 | C18 | H13 | 104.5° | 24.3° |
| H12 | C17 | C18 | H14 | 16.7° | 98.4° |
| H12 | C17 | C19 | H15 | 127.0° | 121.4° |
| H12 | C17 | C19 | H16 | 6.1° | 0.0° |
| H13 | C18 | C20 | H17 | 88.5° | 37.5° |
| H13 | C18 | C20 | H18 | 33.2° | 161.0° |
| H14 | C18 | C20 | H17 | 32.7° | 85.0° |
| H14 | C18 | C20 | H18 | 154.4° | 38.4° |
| H15 | C19 | C21 | H19 | 149.8° | 145.6° |
| H16 | C19 | C21 | H19 | 28.9° | 24.2° |
| H17 | C20 | C21 | H19 | 38.7° | 37.4° |
| H18 | C20 | C21 | H19 | 160.5° | 160.9° |
| H19 | C21 | C23 | H22 | 170.7° | 177.4° |
