QKY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| O | C | doub | 1.21Å | 1.22Å | |
| C3 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C1 | sing | 1.51Å | 1.54Å | |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C | C1 | sing | 1.52Å | 1.55Å | |
| C | N | sing | 1.35Å | 1.37Å | |
| C9 | C1 | sing | 1.53Å | 1.54Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C16 | C15 | sing | 1.53Å | 1.53Å | |
| C16 | C11 | sing | 1.53Å | 1.53Å | |
| C1 | N1 | sing | 1.47Å | 1.46Å | |
| C15 | C14 | sing | 1.53Å | 1.53Å | |
| N | C17 | sing | 1.46Å | 1.47Å | |
| N | C2 | sing | 1.37Å | 1.39Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| N1 | C2 | doub | 1.30Å | 1.36Å | |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| C2 | N2 | sing | 1.37Å | 1.32Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| N2 | H17 | sing | 0.97Å | 1.00Å | |
| N2 | H18 | sing | 0.97Å | 1.00Å | |
| C9 | H19 | sing | 1.09Å | 1.10Å | |
| C9 | H20 | sing | 1.09Å | 1.10Å | |
| C14 | H21 | sing | 1.09Å | 1.10Å | |
| C14 | H22 | sing | 1.09Å | 1.10Å | |
| C12 | H23 | sing | 1.09Å | 1.10Å | |
| C12 | H24 | sing | 1.09Å | 1.10Å | |
| C11 | H25 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C5 | C6 | 120.3° | 120.0° |
| C5 | C4 | C3 | 120.8° | 120.0° |
| C5 | C4 | H1 | 119.6° | 120.0° |
| C4 | C5 | H2 | 119.9° | 120.0° |
| C5 | C6 | C7 | 119.7° | 120.0° |
| C6 | C5 | H2 | 119.9° | 120.0° |
| C5 | C6 | H3 | 120.1° | 119.9° |
| C4 | C3 | C8 | 118.2° | 120.0° |
| C4 | C3 | C1 | 121.1° | 120.0° |
| C3 | C4 | H1 | 119.6° | 120.0° |
| C6 | C7 | C8 | 120.3° | 120.0° |
| C7 | C6 | H3 | 120.1° | 120.0° |
| C6 | C7 | H4 | 119.9° | 120.0° |
| O | C | C1 | 126.2° | 127.5° |
| O | C | N | 126.0° | 127.4° |
| C8 | C3 | C1 | 120.4° | 120.0° |
| C3 | C8 | C7 | 120.8° | 120.0° |
| C3 | C8 | H5 | 119.6° | 120.0° |
| C3 | C1 | C | 112.1° | 110.5° |
| C3 | C1 | C9 | 111.5° | 110.6° |
| C3 | C1 | N1 | 112.2° | 110.5° |
| C8 | C7 | H4 | 119.9° | 120.0° |
| C7 | C8 | H5 | 119.6° | 120.0° |
| C1 | C | N | 107.8° | 105.1° |
| C | C1 | C9 | 107.5° | 110.6° |
| C | C1 | N1 | 100.3° | 103.9° |
| C | N | C17 | 123.6° | 124.7° |
| C | N | C2 | 110.5° | 110.6° |
| C1 | C9 | C10 | 116.8° | 109.5° |
| C9 | C1 | N1 | 112.6° | 110.6° |
| C1 | C9 | H19 | 107.6° | 109.5° |
| C1 | C9 | H20 | 107.6° | 109.5° |
| C9 | C10 | C11 | 112.6° | 109.5° |
| C9 | C10 | H6 | 108.7° | 109.5° |
| C9 | C10 | H7 | 108.7° | 109.4° |
| C10 | C9 | H19 | 107.6° | 109.5° |
| C10 | C9 | H20 | 107.6° | 109.4° |
| C15 | C16 | C11 | 112.2° | 109.5° |
| C16 | C15 | C14 | 111.4° | 109.5° |
| C16 | C15 | H10 | 109.0° | 109.5° |
| C16 | C15 | H11 | 109.0° | 109.5° |
| C15 | C16 | H15 | 108.8° | 109.5° |
| C15 | C16 | H16 | 108.8° | 109.5° |
| C16 | C11 | C10 | 112.2° | 109.5° |
| C16 | C11 | C12 | 109.3° | 109.5° |
| C11 | C16 | H15 | 108.8° | 109.5° |
| C11 | C16 | H16 | 108.8° | 109.5° |
| C16 | C11 | H25 | 107.7° | 109.5° |
| C1 | N1 | C2 | 112.3° | 107.6° |
| C15 | C14 | C13 | 110.9° | 109.5° |
| C14 | C15 | H10 | 109.0° | 109.5° |
| C14 | C15 | H11 | 109.0° | 109.5° |
| C15 | C14 | H21 | 109.1° | 109.5° |
| C15 | C14 | H22 | 109.1° | 109.5° |
| C17 | N | C2 | 125.8° | 124.7° |
| N | C17 | H12 | 109.5° | 109.4° |
| N | C17 | H13 | 109.4° | 109.5° |
| N | C17 | H14 | 109.4° | 109.5° |
| N | C2 | N1 | 108.9° | 112.8° |
| N | C2 | N2 | 120.4° | 123.6° |
| C10 | C11 | C12 | 112.0° | 109.5° |
| C11 | C10 | H6 | 108.7° | 109.5° |
| C11 | C10 | H7 | 108.7° | 109.5° |
| C10 | C11 | H25 | 107.7° | 109.5° |
| C11 | C12 | C13 | 112.3° | 109.5° |
| C11 | C12 | H23 | 108.8° | 109.5° |
| C11 | C12 | H24 | 108.8° | 109.5° |
| C12 | C11 | H25 | 107.7° | 109.5° |
| N1 | C2 | N2 | 130.7° | 123.6° |
| C14 | C13 | C12 | 111.4° | 109.4° |
| C14 | C13 | H8 | 109.0° | 109.5° |
| C14 | C13 | H9 | 109.0° | 109.4° |
| C13 | C14 | H21 | 109.1° | 109.4° |
| C13 | C14 | H22 | 109.1° | 109.5° |
| C2 | N2 | H17 | 120.0° | 120.1° |
| C2 | N2 | H18 | 120.0° | 120.0° |
| C12 | C13 | H8 | 109.0° | 109.5° |
| C12 | C13 | H9 | 109.0° | 109.5° |
| C13 | C12 | H23 | 108.8° | 109.5° |
| C13 | C12 | H24 | 108.8° | 109.4° |
| H6 | C10 | H7 | 109.5° | 109.5° |
| H8 | C13 | H9 | 109.5° | 109.5° |
| H10 | C15 | H11 | 109.4° | 109.5° |
| H12 | C17 | H13 | 109.5° | 109.5° |
| H12 | C17 | H14 | 109.5° | 109.5° |
| H13 | C17 | H14 | 109.5° | 109.5° |
| H15 | C16 | H16 | 109.4° | 109.4° |
| H17 | N2 | H18 | 120.0° | 119.9° |
| H19 | C9 | H20 | 109.5° | 109.4° |
| H21 | C14 | H22 | 109.5° | 109.4° |
| H23 | C12 | H24 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C5 | C6 | H2 | 180.0° | 179.9° |
| C5 | C4 | C3 | H1 | 180.0° | 179.7° |
| C4 | C5 | C6 | C7 | 0.3° | 0.0° |
| C5 | C4 | C3 | C8 | 1.1° | 0.0° |
| C5 | C4 | C3 | C1 | 172.7° | 179.7° |
| C4 | C5 | C6 | H3 | 179.6° | 179.9° |
| C6 | C5 | C4 | C3 | 0.3° | 0.0° |
| C5 | C6 | C7 | H3 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.2° | 0.0° |
| C6 | C5 | C4 | H1 | 179.7° | 179.7° |
| C5 | C6 | C7 | H4 | 179.8° | 179.9° |
| C4 | C3 | C8 | C1 | 173.8° | 179.7° |
| C4 | C3 | C8 | C7 | 1.3° | 0.0° |
| C4 | C3 | C1 | C | 43.8° | 89.3° |
| C4 | C3 | C1 | C9 | 76.8° | 147.9° |
| C4 | C3 | C1 | N1 | 155.8° | 25.1° |
| C3 | C4 | C5 | H2 | 179.7° | 179.9° |
| C4 | C3 | C8 | H5 | 178.7° | 179.9° |
| C6 | C7 | C8 | C3 | 0.7° | 0.0° |
| C6 | C7 | C8 | H4 | 180.0° | 179.9° |
| C7 | C6 | C5 | H2 | 179.7° | 179.9° |
| C6 | C7 | C8 | H5 | 179.3° | 179.9° |
| O | C | C1 | C3 | 58.6° | 61.5° |
| O | C | C1 | N | 178.3° | 179.9° |
| O | C | C1 | C9 | 64.2° | 61.3° |
| O | C | C1 | N1 | 177.9° | 180.0° |
| O | C | N | C17 | 0.1° | 0.1° |
| O | C | N | C2 | 177.7° | 180.0° |
| C3 | C8 | C7 | H5 | 180.0° | 180.0° |
| C8 | C3 | C1 | C | 142.6° | 91.0° |
| C8 | C3 | C1 | C9 | 96.8° | 31.7° |
| C8 | C3 | C1 | N1 | 30.6° | 154.5° |
| C8 | C3 | C4 | H1 | 178.9° | 179.7° |
| C3 | C8 | C7 | H4 | 179.3° | 179.9° |
| C1 | C3 | C8 | C7 | 172.5° | 179.7° |
| C3 | C1 | C | C9 | 122.9° | 122.8° |
| C3 | C1 | C | N1 | 119.3° | 118.5° |
| C3 | C1 | C | N | 123.1° | 118.6° |
| C3 | C1 | C9 | N1 | 127.2° | 122.8° |
| C3 | C1 | C9 | C10 | 137.8° | 178.0° |
| C3 | C1 | N1 | C2 | 121.6° | 118.6° |
| C1 | C3 | C4 | H1 | 7.4° | 0.0° |
| C1 | C3 | C8 | H5 | 7.5° | 0.3° |
| C3 | C1 | C9 | H19 | 101.2° | 57.9° |
| C3 | C1 | C9 | H20 | 16.7° | 62.0° |
| C8 | C7 | C6 | H3 | 179.8° | 179.9° |
| C | C1 | C9 | N1 | 109.5° | 114.5° |
| C | C1 | C9 | C10 | 99.0° | 59.3° |
| C1 | C | N | C17 | 178.2° | 180.0° |
| C1 | C | N | C2 | 4.0° | 0.0° |
| C | C1 | N1 | C2 | 2.4° | 0.1° |
| C | C1 | C9 | H19 | 22.0° | 179.3° |
| C | C1 | C9 | H20 | 139.9° | 60.7° |
| N | C | C1 | C9 | 114.1° | 118.6° |
| N | C | C1 | N1 | 3.8° | 0.1° |
| C | N | C17 | C2 | 177.4° | 180.0° |
| C | N | C2 | N1 | 2.5° | 0.0° |
| C | N | C2 | N2 | 177.7° | 179.9° |
| C | N | C17 | H12 | 180.0° | 90.0° |
| C | N | C17 | H13 | 60.0° | 150.0° |
| C | N | C17 | H14 | 60.0° | 30.0° |
| C1 | C9 | C10 | H19 | 121.1° | 120.0° |
| C1 | C9 | C10 | H20 | 121.1° | 120.1° |
| C1 | C9 | C10 | C11 | 122.2° | 180.0° |
| C9 | C1 | N1 | C2 | 111.6° | 118.6° |
| C1 | C9 | C10 | H6 | 1.8° | 60.0° |
| C1 | C9 | C10 | H7 | 117.3° | 60.0° |
| C1 | C9 | H19 | H20 | 116.7° | 120.0° |
| C9 | C10 | C11 | C16 | 77.3° | 175.0° |
| C10 | C9 | C1 | N1 | 10.5° | 55.2° |
| C9 | C10 | C11 | H6 | 120.5° | 120.0° |
| C9 | C10 | C11 | H7 | 120.4° | 120.0° |
| C9 | C10 | C11 | C12 | 159.3° | 65.0° |
| C9 | C10 | H6 | H7 | 118.6° | 120.0° |
| C10 | C9 | H19 | H20 | 116.7° | 119.9° |
| C9 | C10 | C11 | H25 | 41.1° | 55.0° |
| C15 | C16 | C11 | H15 | 120.4° | 120.0° |
| C15 | C16 | C11 | H16 | 120.4° | 120.1° |
| C16 | C15 | C14 | H10 | 120.3° | 120.0° |
| C16 | C15 | C14 | H11 | 120.3° | 120.0° |
| C15 | C16 | C11 | C10 | 179.4° | 180.0° |
| C15 | C16 | C11 | C12 | 55.8° | 60.0° |
| C16 | C15 | C14 | C13 | 54.3° | 60.0° |
| C16 | C15 | H10 | H11 | 119.1° | 120.0° |
| C15 | C16 | H15 | H16 | 118.7° | 120.0° |
| C16 | C15 | C14 | H21 | 65.9° | 180.0° |
| C16 | C15 | C14 | H22 | 174.6° | 60.0° |
| C15 | C16 | C11 | H25 | 61.0° | 60.0° |
| C11 | C16 | C15 | C14 | 56.0° | 60.0° |
| C16 | C11 | C10 | C12 | 123.4° | 120.0° |
| C16 | C11 | C10 | H25 | 118.4° | 120.0° |
| C16 | C11 | C12 | H25 | 116.7° | 120.0° |
| C16 | C11 | C12 | C13 | 55.7° | 60.0° |
| C16 | C11 | C10 | H6 | 162.2° | 65.0° |
| C16 | C11 | C10 | H7 | 43.2° | 55.0° |
| C11 | C16 | C15 | H10 | 176.3° | 180.0° |
| C11 | C16 | C15 | H11 | 64.3° | 60.0° |
| C11 | C16 | H15 | H16 | 118.7° | 120.0° |
| C16 | C11 | C12 | H23 | 176.1° | 60.0° |
| C16 | C11 | C12 | H24 | 64.7° | 180.0° |
| C1 | N1 | C2 | N | 0.2° | 0.0° |
| C1 | N1 | C2 | N2 | 179.6° | 180.0° |
| N1 | C1 | C9 | H19 | 131.6° | 64.8° |
| N1 | C1 | C9 | H20 | 110.5° | 175.2° |
| C15 | C14 | C13 | H21 | 120.2° | 120.0° |
| C15 | C14 | C13 | H22 | 120.2° | 120.1° |
| C15 | C14 | C13 | C12 | 54.3° | 60.0° |
| C15 | C14 | C13 | H8 | 174.5° | 180.0° |
| C15 | C14 | C13 | H9 | 66.0° | 60.0° |
| C14 | C15 | H10 | H11 | 119.1° | 120.0° |
| C14 | C15 | C16 | H15 | 176.4° | 180.0° |
| C14 | C15 | C16 | H16 | 64.4° | 60.1° |
| C15 | C14 | H21 | H22 | 119.4° | 120.0° |
| C17 | N | C2 | N1 | 179.8° | 180.0° |
| C17 | N | C2 | N2 | 0.0° | 0.0° |
| N | C17 | H12 | H13 | 120.0° | 120.0° |
| N | C17 | H12 | H14 | 120.0° | 120.0° |
| N | C17 | H13 | H14 | 120.0° | 120.0° |
| N | C2 | N1 | N2 | 179.8° | 179.9° |
| C2 | N | C17 | H12 | 2.6° | 90.0° |
| C2 | N | C17 | H13 | 117.4° | 30.0° |
| C2 | N | C17 | H14 | 122.6° | 150.0° |
| N | C2 | N2 | H17 | 179.8° | 180.0° |
| N | C2 | N2 | H18 | 0.2° | 0.0° |
| C10 | C11 | C12 | H25 | 118.3° | 120.0° |
| C10 | C11 | C12 | C13 | 179.3° | 180.0° |
| C11 | C10 | H6 | H7 | 118.6° | 120.0° |
| C10 | C11 | C16 | H15 | 59.0° | 60.0° |
| C10 | C11 | C16 | H16 | 60.2° | 59.9° |
| C11 | C10 | C9 | H19 | 116.7° | 60.0° |
| C11 | C10 | C9 | H20 | 1.2° | 59.9° |
| C10 | C11 | C12 | H23 | 58.9° | 60.0° |
| C10 | C11 | C12 | H24 | 60.3° | 60.0° |
| C11 | C12 | C13 | C14 | 56.0° | 60.0° |
| C11 | C12 | C13 | H23 | 120.4° | 120.0° |
| C11 | C12 | C13 | H24 | 120.4° | 120.1° |
| C12 | C11 | C10 | H6 | 38.9° | 55.0° |
| C12 | C11 | C10 | H7 | 80.2° | 175.0° |
| C11 | C12 | C13 | H8 | 176.2° | 180.0° |
| C11 | C12 | C13 | H9 | 64.3° | 60.0° |
| C12 | C11 | C16 | H15 | 176.2° | 180.0° |
| C12 | C11 | C16 | H16 | 64.7° | 60.0° |
| C11 | C12 | H23 | H24 | 118.7° | 120.0° |
| N1 | C2 | N2 | H17 | 0.0° | 0.1° |
| N1 | C2 | N2 | H18 | 180.0° | 180.0° |
| C14 | C13 | C12 | H8 | 120.3° | 120.0° |
| C14 | C13 | C12 | H9 | 120.3° | 119.9° |
| C14 | C13 | H8 | H9 | 119.1° | 120.0° |
| C13 | C14 | C15 | H10 | 174.6° | 180.0° |
| C13 | C14 | C15 | H11 | 66.0° | 60.0° |
| C13 | C14 | H21 | H22 | 119.3° | 120.0° |
| C14 | C13 | C12 | H23 | 176.4° | 60.1° |
| C14 | C13 | C12 | H24 | 64.4° | 180.0° |
| C2 | N2 | H17 | H18 | 180.0° | 180.0° |
| C12 | C13 | H8 | H9 | 119.1° | 120.0° |
| C12 | C13 | C14 | H21 | 66.0° | 180.0° |
| C12 | C13 | C14 | H22 | 174.5° | 60.1° |
| C13 | C12 | H23 | H24 | 118.7° | 119.9° |
| C13 | C12 | C11 | H25 | 61.0° | 60.0° |
| H1 | C4 | C5 | H2 | 0.3° | 0.4° |
| H2 | C5 | C6 | H3 | 0.3° | 0.0° |
| H3 | C6 | C7 | H4 | 0.2° | 0.0° |
| H4 | C7 | C8 | H5 | 0.7° | 0.1° |
| H6 | C10 | C9 | H19 | 122.8° | 60.0° |
| H6 | C10 | C9 | H20 | 119.3° | 180.0° |
| H6 | C10 | C11 | H25 | 79.4° | 175.0° |
| H7 | C10 | C9 | H19 | 3.7° | 180.0° |
| H7 | C10 | C9 | H20 | 121.6° | 60.1° |
| H7 | C10 | C11 | H25 | 161.5° | 65.0° |
| H8 | C13 | C14 | H21 | 54.3° | 60.0° |
| H8 | C13 | C14 | H22 | 65.2° | 59.9° |
| H8 | C13 | C12 | H23 | 63.3° | 60.0° |
| H8 | C13 | C12 | H24 | 55.8° | 59.9° |
| H9 | C13 | C14 | H21 | 173.8° | 60.0° |
| H9 | C13 | C14 | H22 | 54.2° | 180.0° |
| H9 | C13 | C12 | H23 | 56.1° | 180.0° |
| H9 | C13 | C12 | H24 | 175.3° | 60.1° |
| H10 | C15 | C16 | H15 | 63.3° | 60.0° |
| H10 | C15 | C16 | H16 | 55.9° | 59.9° |
| H10 | C15 | C14 | H21 | 54.4° | 60.0° |
| H10 | C15 | C14 | H22 | 65.1° | 59.9° |
| H11 | C15 | C16 | H15 | 56.1° | 60.0° |
| H11 | C15 | C16 | H16 | 175.2° | 179.9° |
| H11 | C15 | C14 | H21 | 173.8° | 60.0° |
| H11 | C15 | C14 | H22 | 54.2° | 179.9° |
| H12 | C17 | H13 | H14 | 120.0° | 120.0° |
| H15 | C16 | C11 | H25 | 59.4° | 60.0° |
| H16 | C16 | C11 | H25 | 178.6° | 179.9° |
| H23 | C12 | C11 | H25 | 59.4° | 180.0° |
| H24 | C12 | C11 | H25 | 178.6° | 60.0° |
