QFK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | N8 | sing | 1.47Å | 1.45Å | |
| N8 | C18 | sing | 1.35Å | 1.33Å | |
| C16 | N7 | sing | 1.47Å | 1.46Å | |
| C15 | C13 | sing | 1.51Å | 1.51Å | |
| C15 | N7 | sing | 1.47Å | 1.47Å | |
| C18 | O | doub | 1.22Å | 1.23Å | |
| C18 | C2 | sing | 1.42Å | 1.49Å | |
| C13 | C14 | sing | 1.40Å | 1.41Å | Aromatic |
| C13 | C12 | doub | 1.35Å | 1.38Å | Aromatic |
| N7 | C17 | sing | 1.47Å | 1.47Å | |
| C14 | N6 | doub | 1.31Å | 1.32Å | Aromatic |
| N | C2 | sing | 1.35Å | 1.38Å | Aromatic |
| N | C1 | doub | 1.30Å | 1.32Å | Aromatic |
| C2 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
| C12 | N5 | sing | 1.36Å | 1.35Å | Aromatic |
| N6 | N5 | sing | 1.40Å | 1.36Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.49Å | |
| C1 | N1 | sing | 1.37Å | 1.38Å | Aromatic |
| N5 | C11 | sing | 1.40Å | 1.42Å | |
| C3 | N1 | sing | 1.37Å | 1.40Å | Aromatic |
| C3 | C7 | sing | 1.40Å | 1.41Å | Aromatic |
| N1 | C4 | sing | 1.37Å | 1.39Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.37Å | Aromatic |
| C11 | N4 | doub | 1.33Å | 1.34Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| N4 | C8 | sing | 1.32Å | 1.34Å | Aromatic |
| C4 | C5 | doub | 1.35Å | 1.35Å | Aromatic |
| C6 | C5 | sing | 1.41Å | 1.42Å | Aromatic |
| C6 | N2 | sing | 1.39Å | 1.41Å | |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | N2 | sing | 1.39Å | 1.39Å | |
| C8 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| C9 | N3 | sing | 1.32Å | 1.35Å | Aromatic |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C9 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.08Å | 1.08Å | |
| C14 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| N8 | H14 | sing | 0.97Å | 1.00Å | |
| C5 | H15 | sing | 1.08Å | 1.08Å | |
| C4 | H16 | sing | 1.08Å | 1.08Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C | H18 | sing | 1.09Å | 1.10Å | |
| C | H19 | sing | 1.09Å | 1.10Å | |
| N2 | H20 | sing | 0.97Å | 1.00Å | |
| C17 | H22 | sing | 1.09Å | 1.10Å | |
| C17 | H23 | sing | 1.09Å | 1.10Å | |
| C17 | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | N8 | C18 | 121.9° | 120.0° |
| N8 | C19 | H11 | 109.5° | 109.4° |
| N8 | C19 | H12 | 109.5° | 109.5° |
| N8 | C19 | H13 | 109.5° | 109.5° |
| C19 | N8 | H14 | 119.1° | 120.0° |
| N8 | C18 | O | 122.9° | 120.0° |
| N8 | C18 | C2 | 116.7° | 120.0° |
| C18 | N8 | H14 | 119.1° | 120.0° |
| C16 | N7 | C15 | 110.4° | 111.0° |
| C16 | N7 | C17 | 109.8° | 111.1° |
| N7 | C16 | H8 | 109.5° | 109.4° |
| N7 | C16 | H9 | 109.5° | 109.5° |
| N7 | C16 | H10 | 109.5° | 109.5° |
| C13 | C15 | N7 | 112.1° | 109.5° |
| C15 | C13 | C14 | 128.2° | 126.0° |
| C15 | C13 | C12 | 128.0° | 126.0° |
| C13 | C15 | H6 | 108.8° | 109.5° |
| C13 | C15 | H7 | 108.8° | 109.4° |
| C15 | N7 | C17 | 111.8° | 111.0° |
| N7 | C15 | H6 | 108.8° | 109.5° |
| N7 | C15 | H7 | 108.8° | 109.5° |
| O | C18 | C2 | 120.4° | 120.0° |
| C18 | C2 | N | 120.5° | 126.5° |
| C18 | C2 | C3 | 129.5° | 126.5° |
| C14 | C13 | C12 | 103.7° | 108.0° |
| C13 | C14 | N6 | 112.5° | 108.3° |
| C13 | C14 | H5 | 123.8° | 125.8° |
| C13 | C12 | N5 | 107.5° | 107.6° |
| C13 | C12 | H4 | 126.3° | 126.2° |
| N7 | C17 | H22 | 109.5° | 109.5° |
| N7 | C17 | H23 | 109.5° | 109.4° |
| N7 | C17 | H24 | 109.5° | 109.5° |
| C14 | N6 | N5 | 104.2° | 108.3° |
| N6 | C14 | H5 | 123.7° | 125.9° |
| C2 | N | C1 | 106.8° | 109.8° |
| N | C2 | C3 | 109.8° | 107.0° |
| N | C1 | C | 125.3° | 125.1° |
| N | C1 | N1 | 111.2° | 109.8° |
| C2 | C3 | N1 | 105.0° | 106.2° |
| C2 | C3 | C7 | 136.5° | 133.5° |
| C12 | N5 | N6 | 112.1° | 107.8° |
| C12 | N5 | C11 | 126.8° | 126.1° |
| N5 | C12 | H4 | 126.2° | 126.2° |
| N6 | N5 | C11 | 121.1° | 126.1° |
| C | C1 | N1 | 123.5° | 125.1° |
| C1 | C | H17 | 109.5° | 109.5° |
| C1 | C | H18 | 109.5° | 109.5° |
| C1 | C | H19 | 109.5° | 109.5° |
| C1 | N1 | C3 | 107.2° | 107.2° |
| C1 | N1 | C4 | 131.8° | 132.6° |
| N5 | C11 | N4 | 114.6° | 120.5° |
| N5 | C11 | C10 | 121.4° | 120.4° |
| N1 | C3 | C7 | 118.5° | 120.3° |
| C3 | N1 | C4 | 120.9° | 120.3° |
| C3 | C7 | C6 | 120.7° | 119.0° |
| C3 | C7 | H1 | 119.6° | 120.5° |
| N1 | C4 | C5 | 119.9° | 120.8° |
| N1 | C4 | H16 | 120.1° | 119.6° |
| C7 | C6 | C5 | 118.8° | 119.2° |
| C7 | C6 | N2 | 125.7° | 120.4° |
| C6 | C7 | H1 | 119.7° | 120.5° |
| N4 | C11 | C10 | 123.2° | 119.1° |
| C11 | N4 | C8 | 116.1° | 120.6° |
| C11 | C10 | C9 | 115.2° | 118.5° |
| C11 | C10 | H3 | 122.4° | 120.8° |
| N4 | C8 | N2 | 116.1° | 119.2° |
| N4 | C8 | N3 | 126.3° | 121.7° |
| C4 | C5 | C6 | 121.1° | 120.3° |
| C4 | C5 | H15 | 119.5° | 119.8° |
| C5 | C4 | H16 | 120.1° | 119.6° |
| C5 | C6 | N2 | 115.4° | 120.3° |
| C6 | C5 | H15 | 119.4° | 119.9° |
| C6 | N2 | C8 | 129.6° | 120.0° |
| C6 | N2 | H20 | 115.2° | 119.9° |
| C10 | C9 | N3 | 123.8° | 119.3° |
| C10 | C9 | H2 | 118.1° | 120.4° |
| C9 | C10 | H3 | 122.4° | 120.7° |
| N2 | C8 | N3 | 117.6° | 119.2° |
| C8 | N2 | H20 | 115.2° | 120.1° |
| C8 | N3 | C9 | 115.4° | 120.9° |
| N3 | C9 | H2 | 118.1° | 120.4° |
| H6 | C15 | H7 | 109.5° | 109.4° |
| H8 | C16 | H9 | 109.5° | 109.4° |
| H8 | C16 | H10 | 109.5° | 109.5° |
| H9 | C16 | H10 | 109.5° | 109.5° |
| H11 | C19 | H12 | 109.5° | 109.5° |
| H11 | C19 | H13 | 109.5° | 109.5° |
| H12 | C19 | H13 | 109.5° | 109.5° |
| H17 | C | H18 | 109.5° | 109.5° |
| H17 | C | H19 | 109.5° | 109.4° |
| H18 | C | H19 | 109.5° | 109.5° |
| H22 | C17 | H23 | 109.5° | 109.5° |
| H22 | C17 | H24 | 109.5° | 109.4° |
| H23 | C17 | H24 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | N8 | C18 | H14 | 180.0° | 179.9° |
| C19 | N8 | C18 | O | 1.6° | 0.1° |
| C19 | N8 | C18 | C2 | 177.0° | 180.0° |
| N8 | C19 | H11 | H12 | 120.0° | 119.9° |
| N8 | C19 | H11 | H13 | 120.0° | 120.0° |
| N8 | C19 | H12 | H13 | 120.0° | 120.1° |
| N8 | C18 | O | C2 | 178.6° | 179.9° |
| N8 | C18 | C2 | N | 2.2° | 0.1° |
| N8 | C18 | C2 | C3 | 176.1° | 180.0° |
| C18 | N8 | C19 | H11 | 180.0° | 180.0° |
| C18 | N8 | C19 | H12 | 60.0° | 60.1° |
| C18 | N8 | C19 | H13 | 60.0° | 60.0° |
| C16 | N7 | C15 | C13 | 175.0° | 170.0° |
| C16 | N7 | C15 | C17 | 122.5° | 124.0° |
| C16 | N7 | C15 | H6 | 54.6° | 49.9° |
| C16 | N7 | C15 | H7 | 64.6° | 70.0° |
| N7 | C16 | H8 | H9 | 120.0° | 120.0° |
| N7 | C16 | H8 | H10 | 120.0° | 120.0° |
| N7 | C16 | H9 | H10 | 120.0° | 120.1° |
| C16 | N7 | C17 | H22 | 180.0° | 176.1° |
| C16 | N7 | C17 | H23 | 60.0° | 56.0° |
| C16 | N7 | C17 | H24 | 60.0° | 63.9° |
| C13 | C15 | N7 | H6 | 120.4° | 120.1° |
| C13 | C15 | N7 | H7 | 120.4° | 120.0° |
| C15 | C13 | C14 | C12 | 177.7° | 180.0° |
| C13 | C15 | N7 | C17 | 62.5° | 66.0° |
| C15 | C13 | C14 | N6 | 178.3° | 180.0° |
| C15 | C13 | C12 | N5 | 178.2° | 180.0° |
| C15 | C13 | C12 | H4 | 1.8° | 0.0° |
| C15 | C13 | C14 | H5 | 1.7° | 0.1° |
| C13 | C15 | H6 | H7 | 118.8° | 119.9° |
| N7 | C15 | C13 | C14 | 77.0° | 89.9° |
| N7 | C15 | C13 | C12 | 100.2° | 90.0° |
| N7 | C15 | H6 | H7 | 118.8° | 120.0° |
| C15 | N7 | C16 | H8 | 180.0° | 60.0° |
| C15 | N7 | C16 | H9 | 60.0° | 180.0° |
| C15 | N7 | C16 | H10 | 60.0° | 59.9° |
| C15 | N7 | C17 | H22 | 57.2° | 59.9° |
| C15 | N7 | C17 | H23 | 177.2° | 180.0° |
| C15 | N7 | C17 | H24 | 62.9° | 60.0° |
| O | C18 | C2 | N | 176.5° | 180.0° |
| O | C18 | C2 | C3 | 2.6° | 0.1° |
| O | C18 | N8 | H14 | 178.3° | 180.0° |
| C18 | C2 | N | C3 | 175.0° | 179.9° |
| C18 | C2 | N | C1 | 177.5° | 179.8° |
| C18 | C2 | C3 | N1 | 175.8° | 180.0° |
| C18 | C2 | C3 | C7 | 4.0° | 0.1° |
| C2 | C18 | N8 | H14 | 3.1° | 0.1° |
| C13 | C14 | N6 | H5 | 180.0° | 179.9° |
| C14 | C13 | C12 | N5 | 0.5° | 0.0° |
| C13 | C14 | N6 | N5 | 0.5° | 0.0° |
| C14 | C13 | C12 | H4 | 179.5° | 180.0° |
| C14 | C13 | C15 | H6 | 43.4° | 150.0° |
| C14 | C13 | C15 | H7 | 162.6° | 30.1° |
| C12 | C13 | C14 | N6 | 0.6° | 0.0° |
| C13 | C12 | N5 | H4 | 180.0° | 180.0° |
| C13 | C12 | N5 | N6 | 0.2° | 0.0° |
| C13 | C12 | N5 | C11 | 178.4° | 180.0° |
| C12 | C13 | C14 | H5 | 179.4° | 179.9° |
| C12 | C13 | C15 | H6 | 139.4° | 30.0° |
| C12 | C13 | C15 | H7 | 20.2° | 150.0° |
| C17 | N7 | C15 | H6 | 177.1° | 173.9° |
| C17 | N7 | C15 | H7 | 57.9° | 54.0° |
| C17 | N7 | C16 | H8 | 56.3° | 63.9° |
| C17 | N7 | C16 | H9 | 176.3° | 56.0° |
| C17 | N7 | C16 | H10 | 63.7° | 176.1° |
| N7 | C17 | H22 | H23 | 120.0° | 120.0° |
| N7 | C17 | H22 | H24 | 120.0° | 120.0° |
| N7 | C17 | H23 | H24 | 120.0° | 119.9° |
| C14 | N6 | N5 | C12 | 0.2° | 0.0° |
| C14 | N6 | N5 | C11 | 178.2° | 180.0° |
| C2 | N | C1 | C | 178.0° | 180.0° |
| C2 | N | C1 | N1 | 2.7° | 0.2° |
| N | C2 | C3 | N1 | 1.4° | 0.1° |
| N | C2 | C3 | C7 | 178.4° | 180.0° |
| C1 | N | C2 | C3 | 2.5° | 0.1° |
| N | C1 | C | N1 | 179.3° | 179.7° |
| N | C1 | N1 | C3 | 1.8° | 0.2° |
| N | C1 | N1 | C4 | 178.3° | 179.8° |
| N | C1 | C | H17 | 0.0° | 89.7° |
| N | C1 | C | H18 | 120.0° | 30.3° |
| N | C1 | C | H19 | 120.0° | 150.3° |
| C2 | C3 | N1 | C1 | 0.2° | 0.2° |
| C2 | C3 | N1 | C7 | 179.8° | 179.9° |
| C2 | C3 | N1 | C4 | 177.1° | 179.8° |
| C2 | C3 | C7 | C6 | 179.2° | 179.9° |
| C2 | C3 | C7 | H1 | 0.8° | 0.1° |
| C12 | N5 | N6 | C11 | 178.3° | 180.0° |
| C12 | N5 | C11 | N4 | 2.6° | 0.0° |
| C12 | N5 | C11 | C10 | 173.4° | 180.0° |
| N6 | N5 | C11 | N4 | 175.4° | 180.0° |
| N6 | N5 | C11 | C10 | 4.7° | 0.0° |
| N6 | N5 | C12 | H4 | 179.8° | 180.0° |
| N5 | N6 | C14 | H5 | 179.5° | 179.9° |
| C | C1 | N1 | C3 | 178.9° | 180.0° |
| C | C1 | N1 | C4 | 2.3° | 0.0° |
| C1 | C | H17 | H18 | 120.0° | 120.0° |
| C1 | C | H17 | H19 | 120.0° | 120.0° |
| C1 | C | H18 | H19 | 120.0° | 120.1° |
| C1 | N1 | C3 | C4 | 177.0° | 180.0° |
| C1 | N1 | C3 | C7 | 180.0° | 179.9° |
| C1 | N1 | C4 | C5 | 179.2° | 179.8° |
| C1 | N1 | C4 | H16 | 0.7° | 0.0° |
| N1 | C1 | C | H17 | 179.3° | 90.0° |
| N1 | C1 | C | H18 | 60.7° | 150.0° |
| N1 | C1 | C | H19 | 59.3° | 30.0° |
| N5 | C11 | N4 | C10 | 170.6° | 180.0° |
| N5 | C11 | N4 | C8 | 170.9° | 180.0° |
| N5 | C11 | C10 | C9 | 170.8° | 179.7° |
| N5 | C11 | C10 | H3 | 9.2° | 0.0° |
| C11 | N5 | C12 | H4 | 1.6° | 0.0° |
| N1 | C3 | C7 | C6 | 1.0° | 0.0° |
| C3 | N1 | C4 | C5 | 3.1° | 0.2° |
| N1 | C3 | C7 | H1 | 179.0° | 180.0° |
| C3 | N1 | C4 | H16 | 176.9° | 180.0° |
| C7 | C3 | N1 | C4 | 3.0° | 0.1° |
| C3 | C7 | C6 | H1 | 180.0° | 180.0° |
| C3 | C7 | C6 | C5 | 0.9° | 0.0° |
| C3 | C7 | C6 | N2 | 178.9° | 179.9° |
| N1 | C4 | C5 | H16 | 180.0° | 179.8° |
| N1 | C4 | C5 | C6 | 1.2° | 0.2° |
| N1 | C4 | C5 | H15 | 178.8° | 179.8° |
| C7 | C6 | C5 | C4 | 0.8° | 0.1° |
| C7 | C6 | C5 | N2 | 179.8° | 179.9° |
| C7 | C6 | N2 | C8 | 1.3° | 122.9° |
| C7 | C6 | C5 | H15 | 179.2° | 179.9° |
| C7 | C6 | N2 | H20 | 178.7° | 57.1° |
| N4 | C11 | C10 | C9 | 0.8° | 0.3° |
| C11 | N4 | C8 | N2 | 177.4° | 180.0° |
| C11 | N4 | C8 | N3 | 0.2° | 0.3° |
| N4 | C11 | C10 | H3 | 179.2° | 180.0° |
| C10 | C11 | N4 | C8 | 0.3° | 0.0° |
| C11 | C10 | C9 | H3 | 180.0° | 179.7° |
| C11 | C10 | C9 | N3 | 1.3° | 0.3° |
| C11 | C10 | C9 | H2 | 178.7° | 179.7° |
| N4 | C8 | N2 | C6 | 6.6° | 174.5° |
| N4 | C8 | N2 | N3 | 177.8° | 179.7° |
| N4 | C8 | N3 | C9 | 0.6° | 0.3° |
| N4 | C8 | N2 | H20 | 173.4° | 5.5° |
| C4 | C5 | C6 | H15 | 180.0° | 180.0° |
| C4 | C5 | C6 | N2 | 179.0° | 180.0° |
| C5 | C6 | N2 | C8 | 178.5° | 57.0° |
| C5 | C6 | C7 | H1 | 179.1° | 180.0° |
| C6 | C5 | C4 | H16 | 178.8° | 180.0° |
| C5 | C6 | N2 | H20 | 1.5° | 122.9° |
| C6 | N2 | C8 | H20 | 180.0° | 180.0° |
| C6 | N2 | C8 | N3 | 175.5° | 5.2° |
| N2 | C6 | C7 | H1 | 1.1° | 0.1° |
| N2 | C6 | C5 | H15 | 1.0° | 0.0° |
| C10 | C9 | N3 | C8 | 1.2° | 0.0° |
| C10 | C9 | N3 | H2 | 180.0° | 180.0° |
| N2 | C8 | N3 | C9 | 177.0° | 180.0° |
| C8 | N3 | C9 | H2 | 178.8° | 180.0° |
| N3 | C8 | N2 | H20 | 4.4° | 174.8° |
| N3 | C9 | C10 | H3 | 178.7° | 180.0° |
| H2 | C9 | C10 | H3 | 1.3° | 0.0° |
| H8 | C16 | H9 | H10 | 120.0° | 120.0° |
| H11 | C19 | H12 | H13 | 120.0° | 120.0° |
| H11 | C19 | N8 | H14 | 0.0° | 0.1° |
| H12 | C19 | N8 | H14 | 120.0° | 120.0° |
| H13 | C19 | N8 | H14 | 120.0° | 119.9° |
| H15 | C5 | C4 | H16 | 1.2° | 0.0° |
| H17 | C | H18 | H19 | 120.0° | 119.9° |
| H22 | C17 | H23 | H24 | 120.0° | 120.0° |
