QYN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C13 | doub | 1.36Å | 1.36Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.42Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | N2 | doub | 1.31Å | 1.32Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.41Å | Aromatic |
| N2 | C9 | sing | 1.33Å | 1.34Å | Aromatic |
| C11 | C16 | doub | 1.42Å | 1.43Å | Aromatic |
| C14 | C15 | doub | 1.36Å | 1.37Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.40Å | 1.42Å | Aromatic |
| C16 | C8 | sing | 1.41Å | 1.44Å | Aromatic |
| C8 | N1 | sing | 1.40Å | 1.41Å | |
| N1 | C7 | sing | 1.35Å | 1.35Å | |
| N4 | C21 | sing | 1.34Å | 1.37Å | Aromatic |
| N4 | C19 | doub | 1.30Å | 1.35Å | Aromatic |
| O1 | S | doub | 1.42Å | 1.43Å | |
| C21 | C20 | doub | 1.35Å | 1.36Å | Aromatic |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | N | sing | 1.47Å | 1.48Å | |
| C7 | C6 | sing | 1.51Å | 1.53Å | |
| C7 | O | doub | 1.21Å | 1.23Å | |
| C6 | C17 | sing | 1.51Å | 1.52Å | |
| C19 | S | sing | 1.76Å | 1.70Å | |
| C19 | N3 | sing | 1.35Å | 1.32Å | Aromatic |
| S | N | sing | 1.66Å | 1.63Å | |
| S | O2 | doub | 1.42Å | 1.43Å | |
| C20 | N3 | sing | 1.37Å | 1.38Å | Aromatic |
| N | C4 | sing | 1.47Å | 1.47Å | |
| C17 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| C18 | C | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.51Å | 1.51Å | |
| C3 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C | CL | sing | 1.74Å | 1.74Å | |
| C | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| C20 | H11 | sing | 1.08Å | 1.08Å | |
| C21 | H12 | sing | 1.08Å | 1.08Å | |
| C2 | H14 | sing | 1.08Å | 1.08Å | |
| C1 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å | |
| C14 | H17 | sing | 1.08Å | 1.08Å | |
| C12 | H18 | sing | 1.08Å | 1.08Å | |
| C9 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C12 | C11 | 120.6° | 119.5° |
| C12 | C13 | C14 | 120.6° | 121.1° |
| C12 | C13 | H9 | 119.7° | 119.4° |
| C13 | C12 | H18 | 119.7° | 120.2° |
| C12 | C11 | C10 | 122.7° | 122.0° |
| C12 | C11 | C16 | 119.2° | 119.3° |
| C11 | C12 | H18 | 119.7° | 120.2° |
| C13 | C14 | C15 | 120.6° | 121.0° |
| C14 | C13 | H9 | 119.7° | 119.5° |
| C13 | C14 | H17 | 119.7° | 119.5° |
| N2 | C10 | C11 | 124.2° | 120.2° |
| C10 | N2 | C9 | 117.5° | 122.9° |
| N2 | C10 | H8 | 117.9° | 119.9° |
| C10 | C11 | C16 | 117.8° | 118.7° |
| C11 | C10 | H8 | 117.9° | 119.9° |
| N2 | C9 | C8 | 125.7° | 121.6° |
| N2 | C9 | H19 | 117.2° | 119.2° |
| C11 | C16 | C15 | 117.8° | 119.6° |
| C11 | C16 | C8 | 118.1° | 118.2° |
| C14 | C15 | C16 | 121.2° | 119.5° |
| C14 | C15 | H10 | 119.4° | 120.2° |
| C15 | C14 | H17 | 119.7° | 119.5° |
| C9 | C8 | C16 | 116.7° | 118.4° |
| C9 | C8 | N1 | 119.8° | 120.8° |
| C8 | C9 | H19 | 117.2° | 119.2° |
| C15 | C16 | C8 | 123.7° | 122.2° |
| C16 | C15 | H10 | 119.4° | 120.3° |
| C16 | C8 | N1 | 121.7° | 120.8° |
| C8 | N1 | C7 | 131.7° | 120.0° |
| C8 | N1 | H1 | 114.1° | 119.9° |
| N1 | C7 | C6 | 114.6° | 119.9° |
| N1 | C7 | O | 123.3° | 120.0° |
| C7 | N1 | H1 | 114.2° | 120.1° |
| C21 | N4 | C19 | 107.6° | 109.2° |
| N4 | C21 | C20 | 105.9° | 108.1° |
| N4 | C21 | H12 | 127.0° | 126.0° |
| N4 | C19 | S | 127.5° | 125.7° |
| N4 | C19 | N3 | 111.1° | 108.7° |
| O1 | S | C19 | 110.6° | 106.4° |
| O1 | S | N | 107.4° | 106.4° |
| O1 | S | O2 | 120.0° | 123.1° |
| C21 | C20 | N3 | 109.9° | 106.8° |
| C21 | C20 | H11 | 125.1° | 126.6° |
| C20 | C21 | H12 | 127.0° | 126.0° |
| C6 | C5 | N | 107.8° | 107.9° |
| C5 | C6 | C7 | 110.6° | 109.2° |
| C5 | C6 | C17 | 110.3° | 110.8° |
| C6 | C5 | H5 | 109.9° | 109.8° |
| C6 | C5 | H6 | 109.9° | 109.8° |
| C5 | C6 | H7 | 109.2° | 109.2° |
| C5 | N | S | 118.1° | 121.4° |
| C5 | N | C4 | 115.1° | 117.3° |
| N | C5 | H5 | 109.9° | 109.7° |
| N | C5 | H6 | 109.9° | 109.8° |
| C6 | C7 | O | 122.1° | 120.1° |
| C7 | C6 | C17 | 108.2° | 109.2° |
| C7 | C6 | H7 | 109.2° | 109.2° |
| C6 | C17 | C18 | 120.3° | 117.6° |
| C6 | C17 | C3 | 120.2° | 122.9° |
| C17 | C6 | H7 | 109.3° | 109.2° |
| S | C19 | N3 | 121.3° | 125.6° |
| C19 | S | N | 104.6° | 107.2° |
| C19 | S | O2 | 107.7° | 106.4° |
| C19 | N3 | C20 | 105.5° | 107.2° |
| C19 | N3 | H2 | 127.3° | 126.4° |
| N | S | O2 | 105.3° | 106.4° |
| S | N | C4 | 116.2° | 121.3° |
| C20 | N3 | H2 | 127.2° | 126.4° |
| N3 | C20 | H11 | 125.1° | 126.6° |
| N | C4 | C3 | 111.8° | 109.6° |
| N | C4 | H3 | 108.9° | 109.4° |
| N | C4 | H4 | 108.9° | 109.4° |
| C18 | C17 | C3 | 119.5° | 119.5° |
| C17 | C18 | C | 119.7° | 120.6° |
| C17 | C18 | H16 | 120.1° | 119.7° |
| C17 | C3 | C4 | 122.2° | 122.3° |
| C17 | C3 | C2 | 119.0° | 119.9° |
| C18 | C | CL | 119.1° | 120.1° |
| C18 | C | C1 | 121.6° | 119.8° |
| C | C18 | H16 | 120.1° | 119.7° |
| C4 | C3 | C2 | 118.7° | 117.8° |
| C3 | C4 | H3 | 108.9° | 109.4° |
| C3 | C4 | H4 | 108.9° | 109.5° |
| C3 | C2 | C1 | 121.1° | 120.5° |
| C3 | C2 | H14 | 119.4° | 119.7° |
| CL | C | C1 | 119.4° | 120.1° |
| C | C1 | C2 | 119.0° | 119.7° |
| C | C1 | H15 | 120.5° | 120.1° |
| C1 | C2 | H14 | 119.4° | 119.7° |
| C2 | C1 | H15 | 120.5° | 120.2° |
| H3 | C4 | H4 | 109.5° | 109.5° |
| H5 | C5 | H6 | 109.5° | 109.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C12 | C11 | H18 | 180.0° | 179.9° |
| C12 | C13 | C14 | H9 | 180.0° | 179.9° |
| C13 | C12 | C11 | C10 | 172.9° | 180.0° |
| C13 | C12 | C11 | C16 | 0.9° | 0.1° |
| C12 | C13 | C14 | C15 | 0.3° | 0.1° |
| C12 | C13 | C14 | H17 | 179.7° | 180.0° |
| C11 | C12 | C13 | C14 | 0.6° | 0.1° |
| C12 | C11 | C10 | N2 | 171.7° | 179.7° |
| C12 | C11 | C10 | C16 | 173.8° | 180.0° |
| C12 | C11 | C16 | C15 | 0.3° | 0.0° |
| C12 | C11 | C16 | C8 | 173.1° | 180.0° |
| C12 | C11 | C10 | H8 | 8.3° | 0.1° |
| C11 | C12 | C13 | H9 | 179.4° | 180.0° |
| C13 | C14 | C15 | H17 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.8° | 0.1° |
| C13 | C14 | C15 | H10 | 179.2° | 179.9° |
| C14 | C13 | C12 | H18 | 179.4° | 180.0° |
| N2 | C10 | C11 | H8 | 180.0° | 179.8° |
| N2 | C10 | C11 | C16 | 2.1° | 0.2° |
| C10 | N2 | C9 | C8 | 1.5° | 0.1° |
| C10 | N2 | C9 | H19 | 178.5° | 180.0° |
| C11 | C10 | N2 | C9 | 1.0° | 0.2° |
| C10 | C11 | C16 | C15 | 173.7° | 180.0° |
| C10 | C11 | C16 | C8 | 0.9° | 0.0° |
| C10 | C11 | C12 | H18 | 7.2° | 0.1° |
| N2 | C9 | C8 | H19 | 180.0° | 179.9° |
| N2 | C9 | C8 | C16 | 2.6° | 0.3° |
| N2 | C9 | C8 | N1 | 162.4° | 180.0° |
| C9 | N2 | C10 | H8 | 179.0° | 180.0° |
| C11 | C16 | C15 | C14 | 0.5° | 0.0° |
| C11 | C16 | C8 | C9 | 1.2° | 0.3° |
| C11 | C16 | C15 | C8 | 172.3° | 180.0° |
| C11 | C16 | C8 | N1 | 163.5° | 180.0° |
| C16 | C11 | C10 | H8 | 177.8° | 180.0° |
| C11 | C16 | C15 | H10 | 179.5° | 180.0° |
| C16 | C11 | C12 | H18 | 179.1° | 180.0° |
| C14 | C15 | C16 | H10 | 180.0° | 180.0° |
| C14 | C15 | C16 | C8 | 171.8° | 180.0° |
| C15 | C14 | C13 | H9 | 179.7° | 180.0° |
| C9 | C8 | C16 | C15 | 171.1° | 179.7° |
| C9 | C8 | C16 | N1 | 164.6° | 179.7° |
| C9 | C8 | N1 | C7 | 121.2° | 34.5° |
| C9 | C8 | N1 | H1 | 58.9° | 145.1° |
| C15 | C16 | C8 | N1 | 24.2° | 0.0° |
| C16 | C15 | C14 | H17 | 179.2° | 180.0° |
| C16 | C8 | N1 | C7 | 43.0° | 145.1° |
| C16 | C8 | N1 | H1 | 137.0° | 35.2° |
| C8 | C16 | C15 | H10 | 8.1° | 0.0° |
| C16 | C8 | C9 | H19 | 177.4° | 179.7° |
| C8 | N1 | C7 | H1 | 180.0° | 179.6° |
| C8 | N1 | C7 | C6 | 162.0° | 175.9° |
| C8 | N1 | C7 | O | 17.2° | 4.0° |
| N1 | C8 | C9 | H19 | 17.6° | 0.1° |
| N1 | C7 | C6 | C5 | 102.8° | 179.9° |
| N1 | C7 | C6 | O | 179.2° | 179.9° |
| N1 | C7 | C6 | C17 | 136.3° | 58.7° |
| N1 | C7 | C6 | H7 | 17.4° | 60.6° |
| N4 | C21 | C20 | H12 | 180.0° | 180.0° |
| C21 | N4 | C19 | S | 177.6° | 179.7° |
| C21 | N4 | C19 | N3 | 0.6° | 0.4° |
| N4 | C21 | C20 | N3 | 0.0° | 0.0° |
| N4 | C21 | C20 | H11 | 180.0° | 179.9° |
| N4 | C19 | S | O1 | 30.1° | 156.6° |
| C19 | N4 | C21 | C20 | 0.3° | 0.3° |
| N4 | C19 | S | N3 | 177.9° | 179.8° |
| N4 | C19 | S | N | 85.3° | 89.8° |
| N4 | C19 | S | O2 | 163.0° | 23.7° |
| N4 | C19 | N3 | C20 | 0.5° | 0.4° |
| N4 | C19 | N3 | H2 | 179.5° | 179.9° |
| C19 | N4 | C21 | H12 | 179.7° | 179.8° |
| O1 | S | N | C5 | 50.9° | 156.5° |
| O1 | S | C19 | N | 115.4° | 113.6° |
| O1 | S | C19 | O2 | 132.9° | 132.9° |
| O1 | S | C19 | N3 | 152.0° | 23.6° |
| O1 | S | N | O2 | 129.0° | 132.9° |
| O1 | S | N | C4 | 166.3° | 23.6° |
| C21 | C20 | N3 | C19 | 0.3° | 0.2° |
| C21 | C20 | N3 | H11 | 180.0° | 179.9° |
| C21 | C20 | N3 | H2 | 179.7° | 180.0° |
| C6 | C5 | N | H5 | 119.8° | 119.6° |
| C6 | C5 | N | H6 | 119.7° | 119.6° |
| C5 | C6 | C7 | C17 | 120.9° | 121.3° |
| C5 | C6 | C7 | H7 | 120.2° | 119.3° |
| C5 | C6 | C7 | O | 76.4° | 0.1° |
| C5 | C6 | C17 | H7 | 120.1° | 120.4° |
| C6 | C5 | N | S | 151.2° | 115.7° |
| C6 | C5 | N | C4 | 65.6° | 64.4° |
| C5 | C6 | C17 | C18 | 152.5° | 160.4° |
| C5 | C6 | C17 | C3 | 27.6° | 19.7° |
| C6 | C5 | H5 | H6 | 120.7° | 120.8° |
| N | C5 | C6 | C7 | 64.9° | 72.9° |
| N | C5 | C6 | C17 | 54.7° | 47.4° |
| C5 | N | S | C19 | 66.7° | 90.0° |
| C5 | N | S | C4 | 142.9° | 179.9° |
| C5 | N | S | O2 | 179.9° | 23.6° |
| C5 | N | C4 | C3 | 42.4° | 44.4° |
| C5 | N | C4 | H3 | 162.7° | 164.3° |
| C5 | N | C4 | H4 | 78.0° | 75.7° |
| N | C5 | H5 | H6 | 120.8° | 120.8° |
| N | C5 | C6 | H7 | 174.9° | 167.8° |
| C7 | C6 | C17 | H7 | 118.8° | 119.4° |
| C7 | C6 | C17 | C18 | 86.4° | 79.3° |
| C7 | C6 | C17 | C3 | 93.5° | 100.6° |
| C6 | C7 | N1 | H1 | 18.0° | 4.5° |
| C7 | C6 | C5 | H5 | 54.9° | 46.7° |
| C7 | C6 | C5 | H6 | 175.3° | 167.5° |
| O | C7 | C6 | C17 | 44.5° | 121.4° |
| O | C7 | N1 | H1 | 162.8° | 175.6° |
| O | C7 | C6 | H7 | 163.4° | 119.3° |
| C6 | C17 | C18 | C3 | 179.9° | 179.9° |
| C6 | C17 | C18 | C | 179.2° | 179.6° |
| C6 | C17 | C3 | C4 | 5.8° | 0.7° |
| C6 | C17 | C3 | C2 | 178.1° | 179.4° |
| C17 | C6 | C5 | H5 | 174.5° | 167.0° |
| C17 | C6 | C5 | H6 | 65.0° | 72.1° |
| C6 | C17 | C18 | H16 | 0.8° | 0.5° |
| C19 | S | N | O2 | 113.4° | 113.5° |
| S | C19 | N3 | C20 | 177.7° | 179.8° |
| C19 | S | N | C4 | 76.2° | 90.0° |
| S | C19 | N3 | H2 | 2.3° | 0.0° |
| N3 | C19 | S | N | 92.6° | 90.0° |
| N3 | C19 | S | O2 | 19.1° | 156.4° |
| C19 | N3 | C20 | H2 | 180.0° | 179.8° |
| C19 | N3 | C20 | H11 | 179.7° | 179.7° |
| S | N | C4 | C3 | 173.6° | 135.7° |
| S | N | C4 | H3 | 53.3° | 15.7° |
| S | N | C4 | H4 | 66.0° | 104.2° |
| S | N | C5 | H5 | 31.4° | 3.9° |
| S | N | C5 | H6 | 89.1° | 124.7° |
| O2 | S | N | C4 | 37.2° | 156.5° |
| N3 | C20 | C21 | H12 | 180.0° | 180.0° |
| N | C4 | C3 | C17 | 11.6° | 11.1° |
| N | C4 | C3 | H3 | 120.3° | 120.0° |
| N | C4 | C3 | H4 | 120.3° | 120.0° |
| N | C4 | C3 | C2 | 172.2° | 169.1° |
| N | C4 | H3 | H4 | 118.9° | 119.9° |
| C4 | N | C5 | H5 | 174.7° | 176.0° |
| C4 | N | C5 | H6 | 54.2° | 55.2° |
| C17 | C18 | C | H16 | 180.0° | 180.0° |
| C18 | C17 | C3 | C4 | 174.3° | 179.4° |
| C18 | C17 | C3 | C2 | 1.9° | 0.5° |
| C17 | C18 | C | CL | 179.0° | 180.0° |
| C17 | C18 | C | C1 | 0.6° | 0.0° |
| C18 | C17 | C6 | H7 | 32.4° | 40.0° |
| C3 | C17 | C18 | C | 0.7° | 0.4° |
| C17 | C3 | C4 | C2 | 176.2° | 179.9° |
| C17 | C3 | C2 | C1 | 1.7° | 0.3° |
| C17 | C3 | C4 | H3 | 131.9° | 131.1° |
| C17 | C3 | C4 | H4 | 108.7° | 108.9° |
| C3 | C17 | C6 | H7 | 147.7° | 140.0° |
| C17 | C3 | C2 | H14 | 178.3° | 179.6° |
| C3 | C17 | C18 | H16 | 179.3° | 179.6° |
| C18 | C | CL | C1 | 179.7° | 180.0° |
| C18 | C | C1 | C2 | 0.8° | 0.2° |
| C18 | C | C1 | H15 | 179.2° | 179.8° |
| C4 | C3 | C2 | C1 | 174.6° | 179.6° |
| C3 | C4 | H3 | H4 | 119.0° | 120.0° |
| C4 | C3 | C2 | H14 | 5.4° | 0.5° |
| C3 | C2 | C1 | C | 0.4° | 0.1° |
| C3 | C2 | C1 | H14 | 180.0° | 179.9° |
| C2 | C3 | C4 | H3 | 51.9° | 49.1° |
| C2 | C3 | C4 | H4 | 67.5° | 70.9° |
| C3 | C2 | C1 | H15 | 179.6° | 179.9° |
| CL | C | C1 | C2 | 178.8° | 179.7° |
| CL | C | C1 | H15 | 1.2° | 0.2° |
| CL | C | C18 | H16 | 1.0° | 0.0° |
| C | C1 | C2 | H15 | 180.0° | 180.0° |
| C | C1 | C2 | H14 | 179.6° | 180.0° |
| C1 | C | C18 | H16 | 179.4° | 180.0° |
| H2 | N3 | C20 | H11 | 0.3° | 0.1° |
| H5 | C5 | C6 | H7 | 65.3° | 72.6° |
| H6 | C5 | C6 | H7 | 55.2° | 48.2° |
| H9 | C13 | C14 | H17 | 0.3° | 0.1° |
| H9 | C13 | C12 | H18 | 0.6° | 0.1° |
| H10 | C15 | C14 | H17 | 0.8° | 0.0° |
| H11 | C20 | C21 | H12 | 0.0° | 0.1° |
| H14 | C2 | C1 | H15 | 0.4° | 0.0° |
