QY6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C16 | doub | 1.36Å | 1.37Å | Aromatic |
| C15 | C14 | sing | 1.40Å | 1.42Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.40Å | 1.42Å | Aromatic |
| C13 | N2 | sing | 1.31Å | 1.33Å | Aromatic |
| C14 | C19 | sing | 1.42Å | 1.43Å | Aromatic |
| C17 | C18 | doub | 1.36Å | 1.37Å | Aromatic |
| N2 | C12 | doub | 1.32Å | 1.34Å | Aromatic |
| C9 | C8 | sing | 1.53Å | 1.51Å | |
| C9 | N1 | sing | 1.46Å | 1.47Å | |
| C19 | C18 | sing | 1.40Å | 1.42Å | Aromatic |
| C19 | C11 | doub | 1.41Å | 1.43Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | N1 | sing | 1.40Å | 1.44Å | |
| C8 | C7 | sing | 1.53Å | 1.52Å | |
| N1 | C10 | sing | 1.33Å | 1.37Å | |
| C7 | C6 | sing | 1.53Å | 1.55Å | |
| C10 | C6 | sing | 1.50Å | 1.53Å | |
| C10 | O | doub | 1.21Å | 1.22Å | |
| C6 | C5 | sing | 1.53Å | 1.55Å | |
| C6 | C20 | sing | 1.51Å | 1.54Å | |
| C5 | C4 | sing | 1.53Å | 1.51Å | |
| C21 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | C | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | N | sing | 1.47Å | 1.45Å | |
| CL | C | sing | 1.74Å | 1.74Å | |
| C | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | N | sing | 1.40Å | 1.37Å | |
| C3 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| C21 | H12 | sing | 1.08Å | 1.08Å | |
| N | H13 | sing | 0.97Å | 1.00Å | |
| C2 | H14 | sing | 1.08Å | 1.08Å | |
| C1 | H15 | sing | 1.08Å | 1.08Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C16 | H19 | sing | 1.08Å | 1.08Å | |
| C12 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C15 | C14 | 120.7° | 119.5° |
| C15 | C16 | C17 | 120.6° | 121.1° |
| C16 | C15 | H10 | 119.7° | 120.3° |
| C15 | C16 | H19 | 119.7° | 119.4° |
| C15 | C14 | C13 | 123.1° | 122.0° |
| C15 | C14 | C19 | 119.0° | 119.3° |
| C14 | C15 | H10 | 119.7° | 120.2° |
| C16 | C17 | C18 | 120.7° | 121.0° |
| C16 | C17 | H11 | 119.7° | 119.5° |
| C17 | C16 | H19 | 119.7° | 119.5° |
| C14 | C13 | N2 | 124.0° | 120.2° |
| C13 | C14 | C19 | 117.9° | 118.7° |
| C14 | C13 | H9 | 118.0° | 119.9° |
| C13 | N2 | C12 | 117.5° | 122.9° |
| N2 | C13 | H9 | 118.0° | 119.9° |
| C14 | C19 | C18 | 118.1° | 119.6° |
| C14 | C19 | C11 | 118.0° | 118.2° |
| C17 | C18 | C19 | 121.0° | 119.5° |
| C18 | C17 | H11 | 119.7° | 119.5° |
| C17 | C18 | H18 | 119.5° | 120.3° |
| N2 | C12 | C11 | 125.3° | 121.6° |
| N2 | C12 | H20 | 117.3° | 119.2° |
| C8 | C9 | N1 | 111.7° | 110.5° |
| C9 | C8 | C7 | 110.1° | 108.7° |
| C9 | C8 | H7 | 109.3° | 109.6° |
| C9 | C8 | H8 | 109.3° | 109.7° |
| C8 | C9 | H16 | 108.9° | 109.3° |
| C8 | C9 | H17 | 108.9° | 109.3° |
| C9 | N1 | C11 | 111.1° | 117.9° |
| C9 | N1 | C10 | 123.9° | 124.2° |
| N1 | C9 | H16 | 108.9° | 109.3° |
| N1 | C9 | H17 | 108.9° | 109.3° |
| C18 | C19 | C11 | 124.0° | 122.2° |
| C19 | C18 | H18 | 119.5° | 120.3° |
| C19 | C11 | C12 | 117.4° | 118.4° |
| C19 | C11 | N1 | 122.0° | 120.8° |
| C12 | C11 | N1 | 120.6° | 120.8° |
| C11 | C12 | H20 | 117.4° | 119.2° |
| C11 | N1 | C10 | 120.9° | 117.9° |
| C8 | C7 | C6 | 112.1° | 108.4° |
| C8 | C7 | H5 | 108.8° | 109.7° |
| C8 | C7 | H6 | 108.8° | 109.8° |
| C7 | C8 | H7 | 109.3° | 109.6° |
| C7 | C8 | H8 | 109.3° | 109.6° |
| N1 | C10 | C6 | 118.1° | 123.5° |
| N1 | C10 | O | 121.5° | 118.2° |
| C7 | C6 | C10 | 111.2° | 109.6° |
| C7 | C6 | C5 | 107.5° | 109.0° |
| C7 | C6 | C20 | 108.4° | 109.1° |
| C6 | C7 | H5 | 108.8° | 109.7° |
| C6 | C7 | H6 | 108.8° | 109.7° |
| C6 | C10 | O | 120.4° | 118.3° |
| C10 | C6 | C5 | 107.4° | 109.4° |
| C10 | C6 | C20 | 110.6° | 109.4° |
| C5 | C6 | C20 | 111.6° | 110.3° |
| C6 | C5 | C4 | 112.6° | 108.8° |
| C6 | C5 | H3 | 108.7° | 109.5° |
| C6 | C5 | H4 | 108.7° | 109.7° |
| C6 | C20 | C21 | 120.0° | 118.9° |
| C6 | C20 | C3 | 120.5° | 121.6° |
| C5 | C4 | N | 110.2° | 107.8° |
| C5 | C4 | H1 | 109.3° | 109.9° |
| C5 | C4 | H2 | 109.3° | 109.8° |
| C4 | C5 | H3 | 108.7° | 109.6° |
| C4 | C5 | H4 | 108.7° | 109.6° |
| C20 | C21 | C | 119.2° | 120.3° |
| C21 | C20 | C3 | 119.4° | 119.6° |
| C20 | C21 | H12 | 120.4° | 119.8° |
| C21 | C | CL | 119.0° | 119.9° |
| C21 | C | C1 | 121.9° | 120.2° |
| C | C21 | H12 | 120.4° | 119.9° |
| C20 | C3 | N | 120.8° | 120.9° |
| C20 | C3 | C2 | 120.0° | 120.1° |
| C4 | N | C3 | 121.7° | 118.8° |
| N | C4 | H1 | 109.3° | 109.8° |
| N | C4 | H2 | 109.3° | 109.8° |
| C4 | N | H13 | 106.3° | 120.6° |
| CL | C | C1 | 119.1° | 119.9° |
| C | C1 | C2 | 119.3° | 119.9° |
| C | C1 | H15 | 120.4° | 120.1° |
| N | C3 | C2 | 119.2° | 119.1° |
| C3 | N | H13 | 106.3° | 120.6° |
| C3 | C2 | C1 | 120.2° | 120.0° |
| C3 | C2 | H14 | 119.9° | 119.9° |
| C1 | C2 | H14 | 119.9° | 120.0° |
| C2 | C1 | H15 | 120.4° | 120.0° |
| H1 | C4 | H2 | 109.5° | 109.8° |
| H3 | C5 | H4 | 109.5° | 109.7° |
| H5 | C7 | H6 | 109.5° | 109.6° |
| H7 | C8 | H8 | 109.5° | 109.6° |
| H16 | C9 | H17 | 109.5° | 109.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C15 | C14 | H10 | 180.0° | 180.0° |
| C15 | C16 | C17 | H19 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 178.7° | 180.0° |
| C16 | C15 | C14 | C19 | 0.2° | 0.1° |
| C15 | C16 | C17 | C18 | 0.0° | 0.0° |
| C15 | C16 | C17 | H11 | 179.9° | 180.0° |
| C14 | C15 | C16 | C17 | 0.1° | 0.0° |
| C15 | C14 | C13 | C19 | 179.0° | 179.9° |
| C15 | C14 | C13 | N2 | 179.3° | 179.9° |
| C15 | C14 | C19 | C18 | 0.1° | 0.0° |
| C15 | C14 | C19 | C11 | 179.2° | 179.9° |
| C15 | C14 | C13 | H9 | 0.8° | 0.2° |
| C14 | C15 | C16 | H19 | 179.9° | 180.0° |
| C16 | C17 | C18 | H11 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.1° | 0.0° |
| C17 | C16 | C15 | H10 | 179.9° | 180.0° |
| C16 | C17 | C18 | H18 | 179.9° | 179.9° |
| C14 | C13 | N2 | H9 | 180.0° | 179.7° |
| C14 | C13 | N2 | C12 | 0.2° | 0.0° |
| C13 | C14 | C19 | C18 | 178.9° | 180.0° |
| C13 | C14 | C19 | C11 | 0.2° | 0.0° |
| C13 | C14 | C15 | H10 | 1.2° | 0.0° |
| N2 | C13 | C14 | C19 | 0.3° | 0.0° |
| C13 | N2 | C12 | C11 | 0.7° | 0.1° |
| C13 | N2 | C12 | H20 | 179.3° | 180.0° |
| C14 | C19 | C18 | C17 | 0.1° | 0.0° |
| C14 | C19 | C18 | C11 | 179.1° | 180.0° |
| C14 | C19 | C11 | C12 | 0.3° | 0.0° |
| C14 | C19 | C11 | N1 | 179.9° | 180.0° |
| C19 | C14 | C13 | H9 | 179.7° | 179.7° |
| C19 | C14 | C15 | H10 | 179.8° | 180.0° |
| C14 | C19 | C18 | H18 | 180.0° | 179.9° |
| C17 | C18 | C19 | H18 | 180.0° | 179.9° |
| C17 | C18 | C19 | C11 | 179.0° | 180.0° |
| C18 | C17 | C16 | H19 | 180.0° | 180.0° |
| N2 | C12 | C11 | C19 | 0.8° | 0.1° |
| N2 | C12 | C11 | H20 | 180.0° | 180.0° |
| N2 | C12 | C11 | N1 | 179.4° | 180.0° |
| C12 | N2 | C13 | H9 | 179.8° | 179.8° |
| C8 | C9 | N1 | H16 | 120.3° | 120.3° |
| C8 | C9 | N1 | H17 | 120.3° | 120.3° |
| C8 | C9 | N1 | C11 | 167.1° | 161.0° |
| C9 | C8 | C7 | H7 | 120.1° | 119.8° |
| C9 | C8 | C7 | H8 | 120.1° | 119.9° |
| C8 | C9 | N1 | C10 | 35.6° | 18.7° |
| C9 | C8 | C7 | C6 | 58.8° | 67.9° |
| C9 | C8 | C7 | H5 | 179.1° | 51.9° |
| C9 | C8 | C7 | H6 | 61.7° | 172.4° |
| C9 | C8 | H7 | H8 | 119.7° | 120.5° |
| C8 | C9 | H16 | H17 | 119.0° | 119.4° |
| C9 | N1 | C11 | C19 | 99.4° | 89.7° |
| C9 | N1 | C11 | C12 | 80.4° | 90.3° |
| C9 | N1 | C11 | C10 | 158.1° | 179.7° |
| N1 | C9 | C8 | C7 | 49.5° | 50.5° |
| C9 | N1 | C10 | C6 | 26.9° | 2.2° |
| C9 | N1 | C10 | O | 155.7° | 177.7° |
| N1 | C9 | C8 | H7 | 70.6° | 170.3° |
| N1 | C9 | C8 | H8 | 169.6° | 69.3° |
| N1 | C9 | H16 | H17 | 119.0° | 119.5° |
| C18 | C19 | C11 | C12 | 179.3° | 180.0° |
| C18 | C19 | C11 | N1 | 0.9° | 0.0° |
| C19 | C18 | C17 | H11 | 179.9° | 180.0° |
| C19 | C11 | C12 | N1 | 179.8° | 180.0° |
| C19 | C11 | N1 | C10 | 102.5° | 90.0° |
| C11 | C19 | C18 | H18 | 1.0° | 0.0° |
| C19 | C11 | C12 | H20 | 179.2° | 180.0° |
| C12 | C11 | N1 | C10 | 77.7° | 90.0° |
| C11 | N1 | C10 | C6 | 177.9° | 177.5° |
| C11 | N1 | C10 | O | 0.5° | 2.6° |
| C11 | N1 | C9 | H16 | 72.6° | 40.7° |
| C11 | N1 | C9 | H17 | 46.8° | 78.7° |
| N1 | C11 | C12 | H20 | 0.6° | 0.0° |
| C8 | C7 | C6 | H5 | 120.4° | 119.7° |
| C8 | C7 | C6 | H6 | 120.4° | 119.9° |
| C8 | C7 | C6 | C10 | 48.5° | 49.5° |
| C8 | C7 | C6 | C5 | 68.8° | 70.3° |
| C8 | C7 | C6 | C20 | 170.4° | 169.2° |
| C8 | C7 | H5 | H6 | 118.8° | 120.6° |
| C7 | C8 | H7 | H8 | 119.7° | 120.3° |
| C7 | C8 | C9 | H16 | 70.8° | 170.8° |
| C7 | C8 | C9 | H17 | 169.9° | 69.8° |
| N1 | C10 | C6 | C7 | 31.9° | 18.0° |
| N1 | C10 | C6 | O | 177.4° | 179.9° |
| N1 | C10 | C6 | C5 | 85.6° | 101.5° |
| N1 | C10 | C6 | C20 | 152.4° | 137.6° |
| C10 | N1 | C9 | H16 | 84.7° | 139.0° |
| C10 | N1 | C9 | H17 | 155.9° | 101.6° |
| C7 | C6 | C10 | C5 | 117.4° | 119.5° |
| C7 | C6 | C10 | C20 | 120.5° | 119.6° |
| C7 | C6 | C10 | O | 150.7° | 161.9° |
| C7 | C6 | C5 | C20 | 118.8° | 119.8° |
| C7 | C6 | C5 | C4 | 160.7° | 171.2° |
| C7 | C6 | C20 | C21 | 47.1° | 39.8° |
| C7 | C6 | C20 | C3 | 136.6° | 140.2° |
| C7 | C6 | C5 | H3 | 78.8° | 51.5° |
| C7 | C6 | C5 | H4 | 40.3° | 68.9° |
| C6 | C7 | H5 | H6 | 118.8° | 120.5° |
| C6 | C7 | C8 | H7 | 61.3° | 172.3° |
| C6 | C7 | C8 | H8 | 178.9° | 52.1° |
| C10 | C6 | C5 | C20 | 121.4° | 120.4° |
| C10 | C6 | C5 | C4 | 79.5° | 69.0° |
| C10 | C6 | C20 | C21 | 75.1° | 80.0° |
| C10 | C6 | C20 | C3 | 101.2° | 99.9° |
| C10 | C6 | C5 | H3 | 41.0° | 171.3° |
| C10 | C6 | C5 | H4 | 160.1° | 50.9° |
| C10 | C6 | C7 | H5 | 168.9° | 70.3° |
| C10 | C6 | C7 | H6 | 71.9° | 169.3° |
| O | C10 | C6 | C5 | 91.9° | 78.6° |
| O | C10 | C6 | C20 | 30.2° | 42.3° |
| C6 | C5 | C4 | H3 | 120.5° | 119.7° |
| C6 | C5 | C4 | H4 | 120.4° | 119.9° |
| C5 | C6 | C20 | C21 | 165.3° | 159.6° |
| C5 | C6 | C20 | C3 | 18.4° | 20.5° |
| C6 | C5 | C4 | N | 53.5° | 63.5° |
| C6 | C5 | C4 | H1 | 66.6° | 56.1° |
| C6 | C5 | C4 | H2 | 173.6° | 176.9° |
| C6 | C5 | H3 | H4 | 118.6° | 120.4° |
| C5 | C6 | C7 | H5 | 51.6° | 170.0° |
| C5 | C6 | C7 | H6 | 170.8° | 49.6° |
| C20 | C6 | C5 | C4 | 42.0° | 51.5° |
| C6 | C20 | C21 | C3 | 176.4° | 179.9° |
| C6 | C20 | C21 | C | 173.5° | 180.0° |
| C6 | C20 | C3 | N | 6.3° | 0.2° |
| C6 | C20 | C3 | C2 | 174.1° | 179.9° |
| C20 | C6 | C5 | H3 | 162.4° | 68.3° |
| C20 | C6 | C5 | H4 | 78.5° | 171.3° |
| C20 | C6 | C7 | H5 | 69.2° | 49.5° |
| C20 | C6 | C7 | H6 | 50.0° | 70.9° |
| C6 | C20 | C21 | H12 | 6.5° | 0.1° |
| C5 | C4 | N | H1 | 120.1° | 119.6° |
| C5 | C4 | N | H2 | 120.1° | 119.6° |
| C5 | C4 | N | C3 | 43.2° | 44.7° |
| C5 | C4 | H1 | H2 | 119.7° | 120.9° |
| C4 | C5 | H3 | H4 | 118.6° | 120.3° |
| C5 | C4 | N | H13 | 164.8° | 135.2° |
| C20 | C21 | C | H12 | 180.0° | 179.9° |
| C20 | C21 | C | CL | 176.1° | 179.9° |
| C20 | C21 | C | C1 | 1.4° | 0.2° |
| C21 | C20 | C3 | N | 177.4° | 179.9° |
| C21 | C20 | C3 | C2 | 2.3° | 0.1° |
| C | C21 | C20 | C3 | 2.9° | 0.1° |
| C21 | C | CL | C1 | 177.6° | 179.9° |
| C21 | C | C1 | C2 | 0.7° | 0.2° |
| C21 | C | C1 | H15 | 179.4° | 179.9° |
| C20 | C3 | N | C4 | 19.5° | 13.3° |
| C20 | C3 | N | C2 | 179.6° | 180.0° |
| C20 | C3 | C2 | C1 | 0.2° | 0.1° |
| C3 | C20 | C21 | H12 | 177.2° | 179.9° |
| C20 | C3 | N | H13 | 141.2° | 166.7° |
| C20 | C3 | C2 | H14 | 179.8° | 179.9° |
| C4 | N | C3 | H13 | 121.7° | 180.0° |
| C4 | N | C3 | C2 | 160.9° | 166.8° |
| N | C4 | H1 | H2 | 119.7° | 120.8° |
| N | C4 | C5 | H3 | 174.0° | 56.2° |
| N | C4 | C5 | H4 | 66.9° | 176.5° |
| CL | C | C1 | C2 | 178.1° | 179.9° |
| CL | C | C21 | H12 | 3.9° | 0.1° |
| CL | C | C1 | H15 | 1.9° | 0.0° |
| C | C1 | C2 | C3 | 1.3° | 0.1° |
| C | C1 | C2 | H15 | 180.0° | 179.9° |
| C1 | C | C21 | H12 | 178.6° | 179.9° |
| C | C1 | C2 | H14 | 178.7° | 180.0° |
| N | C3 | C2 | C1 | 179.5° | 179.9° |
| C3 | N | C4 | H1 | 77.0° | 74.9° |
| C3 | N | C4 | H2 | 163.3° | 164.3° |
| N | C3 | C2 | H14 | 0.5° | 0.1° |
| C3 | C2 | C1 | H14 | 180.0° | 180.0° |
| C2 | C3 | N | H13 | 39.2° | 13.3° |
| C3 | C2 | C1 | H15 | 178.7° | 180.0° |
| H1 | C4 | C5 | H3 | 53.9° | 175.8° |
| H1 | C4 | C5 | H4 | 173.0° | 63.9° |
| H1 | C4 | N | H13 | 44.7° | 105.1° |
| H2 | C4 | C5 | H3 | 65.9° | 63.4° |
| H2 | C4 | C5 | H4 | 53.2° | 57.0° |
| H2 | C4 | N | H13 | 75.0° | 15.6° |
| H5 | C7 | C8 | H7 | 59.1° | 67.9° |
| H5 | C7 | C8 | H8 | 60.8° | 171.8° |
| H6 | C7 | C8 | H7 | 178.3° | 52.6° |
| H6 | C7 | C8 | H8 | 58.4° | 67.7° |
| H7 | C8 | C9 | H16 | 169.1° | 69.4° |
| H7 | C8 | C9 | H17 | 49.8° | 50.0° |
| H8 | C8 | C9 | H16 | 49.3° | 51.0° |
| H8 | C8 | C9 | H17 | 70.0° | 170.4° |
| H10 | C15 | C16 | H19 | 0.1° | 0.0° |
| H11 | C17 | C18 | H18 | 0.1° | 0.1° |
| H11 | C17 | C16 | H19 | 0.0° | 0.0° |
| H14 | C2 | C1 | H15 | 1.3° | 0.0° |
