KNF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C14 | sing | 1.43Å | 1.43Å | |
| C14 | C12 | sing | 1.53Å | 1.54Å | |
| C17 | C13 | sing | 1.53Å | 1.52Å | |
| C16 | C13 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| C12 | N5 | sing | 1.47Å | 1.47Å | |
| C13 | C15 | sing | 1.53Å | 1.52Å | |
| N5 | C11 | sing | 1.35Å | 1.34Å | |
| O3 | C11 | doub | 1.22Å | 1.23Å | |
| C11 | C5 | sing | 1.48Å | 1.34Å | |
| C5 | N4 | doub | 1.32Å | 1.32Å | Aromatic |
| C5 | C6 | sing | 1.42Å | 1.33Å | Aromatic |
| N4 | N3 | sing | 1.28Å | 1.34Å | Aromatic |
| C6 | C10 | sing | 1.51Å | 1.36Å | |
| C6 | C7 | doub | 1.34Å | 1.36Å | Aromatic |
| O1 | N1 | sing | 1.42Å | 1.28Å | |
| C2 | N1 | doub | 1.32Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.54Å | 1.44Å | |
| C9 | C8 | sing | 1.54Å | 1.51Å | |
| C9 | C18 | sing | 1.53Å | 1.51Å | |
| N3 | C7 | sing | 1.36Å | 1.35Å | Aromatic |
| N3 | C3 | sing | 1.40Å | 1.34Å | |
| N1 | C1 | sing | 1.32Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.46Å | |
| C3 | N2 | doub | 1.33Å | 1.34Å | Aromatic |
| C1 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C18 | sing | 1.53Å | 1.52Å | |
| N2 | C4 | sing | 1.32Å | 1.40Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| O2 | H4 | sing | 0.97Å | 0.95Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| N5 | H6 | sing | 0.97Å | 1.00Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| C17 | H21 | sing | 1.09Å | 1.10Å | |
| C17 | H22 | sing | 1.09Å | 1.10Å | |
| C18 | H23 | sing | 1.09Å | 1.10Å | |
| C18 | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C14 | C12 | 115.8° | 109.5° |
| C14 | O2 | H4 | 109.5° | 114.0° |
| O2 | C14 | H12 | 107.9° | 109.5° |
| O2 | C14 | H13 | 107.9° | 109.5° |
| C14 | C12 | C13 | 114.8° | 109.5° |
| C14 | C12 | N5 | 102.7° | 109.4° |
| C14 | C12 | H11 | 109.7° | 109.5° |
| C12 | C14 | H12 | 107.9° | 109.4° |
| C12 | C14 | H13 | 107.9° | 109.5° |
| C17 | C13 | C16 | 109.3° | 109.5° |
| C17 | C13 | C12 | 110.4° | 109.4° |
| C17 | C13 | C15 | 112.8° | 109.5° |
| C13 | C17 | H20 | 109.5° | 109.5° |
| C13 | C17 | H21 | 109.5° | 109.4° |
| C13 | C17 | H22 | 109.5° | 109.5° |
| C16 | C13 | C12 | 113.7° | 109.5° |
| C16 | C13 | C15 | 103.2° | 109.5° |
| C13 | C16 | H17 | 109.5° | 109.5° |
| C13 | C16 | H18 | 109.5° | 109.5° |
| C13 | C16 | H19 | 109.5° | 109.5° |
| C13 | C12 | N5 | 109.1° | 109.5° |
| C12 | C13 | C15 | 107.2° | 109.5° |
| C13 | C12 | H11 | 109.7° | 109.5° |
| C12 | N5 | C11 | 118.2° | 120.0° |
| C12 | N5 | H6 | 120.9° | 120.0° |
| N5 | C12 | H11 | 110.7° | 109.4° |
| C13 | C15 | H14 | 109.5° | 109.5° |
| C13 | C15 | H15 | 109.5° | 109.5° |
| C13 | C15 | H16 | 109.4° | 109.5° |
| N5 | C11 | O3 | 120.9° | 120.0° |
| N5 | C11 | C5 | 117.3° | 120.0° |
| C11 | N5 | H6 | 120.9° | 120.0° |
| O3 | C11 | C5 | 121.9° | 120.0° |
| C11 | C5 | N4 | 124.9° | 126.5° |
| C11 | C5 | C6 | 127.0° | 126.5° |
| N4 | C5 | C6 | 108.1° | 106.9° |
| C5 | N4 | N3 | 108.5° | 110.2° |
| C5 | C6 | C10 | 146.5° | 142.9° |
| C5 | C6 | C7 | 108.9° | 105.9° |
| N4 | N3 | C7 | 108.5° | 110.0° |
| N4 | N3 | C3 | 121.2° | 125.0° |
| C10 | C6 | C7 | 104.2° | 111.2° |
| C6 | C10 | C9 | 97.7° | 106.7° |
| C6 | C10 | H9 | 112.3° | 110.1° |
| C6 | C10 | H10 | 112.3° | 110.0° |
| C6 | C7 | N3 | 106.0° | 107.0° |
| C6 | C7 | C8 | 112.9° | 110.9° |
| O1 | N1 | C2 | 119.8° | 120.0° |
| O1 | N1 | C1 | 119.7° | 120.0° |
| N1 | C2 | C3 | 120.6° | 119.9° |
| C2 | N1 | C1 | 120.5° | 120.1° |
| N1 | C2 | H3 | 119.7° | 120.1° |
| C2 | C3 | N3 | 117.7° | 120.1° |
| C2 | C3 | N2 | 118.5° | 119.9° |
| C3 | C2 | H3 | 119.7° | 120.0° |
| C10 | C9 | C8 | 100.3° | 104.4° |
| C10 | C9 | C18 | 93.7° | 118.5° |
| C10 | C9 | H8 | 128.3° | 117.6° |
| C9 | C10 | H9 | 112.3° | 110.0° |
| C9 | C10 | H10 | 112.3° | 110.0° |
| C8 | C9 | C18 | 60.6° | 59.9° |
| C9 | C8 | C7 | 89.4° | 106.7° |
| C9 | C8 | C18 | 59.6° | 59.9° |
| C9 | C8 | H7 | 113.5° | 121.6° |
| C8 | C9 | H8 | 126.2° | 121.8° |
| C9 | C18 | C8 | 59.8° | 60.3° |
| C18 | C9 | H8 | 126.3° | 120.2° |
| C9 | C18 | H23 | 120.0° | 117.4° |
| C9 | C18 | H24 | 120.0° | 117.5° |
| C7 | N3 | C3 | 130.3° | 125.0° |
| N3 | C7 | C8 | 141.1° | 142.1° |
| N3 | C3 | N2 | 123.7° | 120.0° |
| N1 | C1 | C4 | 118.2° | 120.1° |
| N1 | C1 | H1 | 120.9° | 120.0° |
| C7 | C8 | C18 | 130.5° | 119.0° |
| C7 | C8 | H7 | 114.3° | 117.2° |
| C3 | N2 | C4 | 122.1° | 119.9° |
| C1 | C4 | N2 | 120.1° | 120.1° |
| C4 | C1 | H1 | 120.9° | 119.9° |
| C1 | C4 | H5 | 119.9° | 119.9° |
| C18 | C8 | H7 | 113.3° | 119.0° |
| C8 | C18 | H23 | 120.0° | 117.4° |
| C8 | C18 | H24 | 120.0° | 117.5° |
| N2 | C4 | H5 | 119.9° | 119.9° |
| H9 | C10 | H10 | 109.5° | 110.0° |
| H12 | C14 | H13 | 109.5° | 109.5° |
| H14 | C15 | H15 | 109.4° | 109.4° |
| H14 | C15 | H16 | 109.5° | 109.4° |
| H15 | C15 | H16 | 109.5° | 109.5° |
| H17 | C16 | H18 | 109.5° | 109.4° |
| H17 | C16 | H19 | 109.4° | 109.4° |
| H18 | C16 | H19 | 109.5° | 109.5° |
| H20 | C17 | H21 | 109.5° | 109.5° |
| H20 | C17 | H22 | 109.5° | 109.5° |
| H21 | C17 | H22 | 109.5° | 109.4° |
| H23 | C18 | H24 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C14 | C12 | H12 | 120.9° | 120.0° |
| O2 | C14 | C12 | H13 | 120.9° | 120.0° |
| O2 | C14 | C12 | C13 | 61.6° | 58.2° |
| O2 | C14 | C12 | N5 | 179.8° | 61.8° |
| O2 | C14 | C12 | H11 | 62.4° | 178.3° |
| O2 | C14 | H12 | H13 | 117.1° | 120.0° |
| C14 | C12 | C13 | C17 | 45.5° | 174.2° |
| C14 | C12 | C13 | C16 | 77.8° | 54.2° |
| C14 | C12 | C13 | N5 | 114.6° | 120.0° |
| C14 | C12 | C13 | H11 | 124.0° | 120.0° |
| C14 | C12 | N5 | H11 | 117.0° | 120.0° |
| C14 | C12 | C13 | C15 | 168.8° | 65.8° |
| C14 | C12 | N5 | C11 | 99.6° | 85.0° |
| C12 | C14 | O2 | H4 | 180.0° | 180.0° |
| C14 | C12 | N5 | H6 | 80.3° | 95.0° |
| C12 | C14 | H12 | H13 | 117.1° | 120.0° |
| C17 | C13 | C16 | C12 | 124.0° | 119.9° |
| C17 | C13 | C16 | C15 | 120.3° | 120.0° |
| C17 | C13 | C12 | C15 | 123.2° | 120.0° |
| C17 | C13 | C12 | N5 | 69.1° | 65.9° |
| C17 | C13 | C12 | H11 | 169.5° | 54.1° |
| C17 | C13 | C15 | H14 | 180.0° | 169.8° |
| C17 | C13 | C15 | H15 | 60.0° | 49.8° |
| C17 | C13 | C15 | H16 | 60.0° | 70.2° |
| C17 | C13 | C16 | H17 | 180.0° | 60.0° |
| C17 | C13 | C16 | H18 | 60.0° | 60.0° |
| C17 | C13 | C16 | H19 | 60.0° | 180.0° |
| C13 | C17 | H20 | H21 | 120.0° | 120.0° |
| C13 | C17 | H20 | H22 | 120.0° | 120.0° |
| C13 | C17 | H21 | H22 | 120.0° | 119.9° |
| C16 | C13 | C12 | C15 | 113.4° | 120.0° |
| C16 | C13 | C12 | N5 | 167.6° | 174.2° |
| C16 | C13 | C12 | H11 | 46.2° | 65.8° |
| C16 | C13 | C15 | H14 | 62.2° | 49.8° |
| C16 | C13 | C15 | H15 | 177.9° | 70.2° |
| C16 | C13 | C15 | H16 | 57.9° | 169.8° |
| C13 | C16 | H17 | H18 | 120.0° | 120.0° |
| C13 | C16 | H17 | H19 | 120.0° | 120.1° |
| C13 | C16 | H18 | H19 | 120.0° | 120.0° |
| C16 | C13 | C17 | H20 | 180.0° | 180.0° |
| C16 | C13 | C17 | H21 | 60.0° | 60.0° |
| C16 | C13 | C17 | H22 | 60.0° | 59.9° |
| C13 | C12 | N5 | H11 | 120.8° | 120.1° |
| C13 | C12 | N5 | C11 | 138.1° | 155.0° |
| C13 | C12 | N5 | H6 | 41.9° | 25.0° |
| C13 | C12 | C14 | H12 | 177.5° | 61.8° |
| C13 | C12 | C14 | H13 | 59.3° | 178.2° |
| C12 | C13 | C15 | H14 | 58.2° | 70.2° |
| C12 | C13 | C15 | H15 | 61.8° | 169.8° |
| C12 | C13 | C15 | H16 | 178.2° | 49.8° |
| C12 | C13 | C16 | H17 | 56.0° | 60.0° |
| C12 | C13 | C16 | H18 | 176.1° | 179.9° |
| C12 | C13 | C16 | H19 | 63.9° | 60.1° |
| C12 | C13 | C17 | H20 | 54.1° | 60.0° |
| C12 | C13 | C17 | H21 | 65.9° | 179.9° |
| C12 | C13 | C17 | H22 | 174.1° | 60.0° |
| N5 | C12 | C13 | C15 | 54.2° | 54.1° |
| C12 | N5 | C11 | H6 | 180.0° | 180.0° |
| C12 | N5 | C11 | O3 | 1.5° | 0.1° |
| C12 | N5 | C11 | C5 | 179.9° | 180.0° |
| N5 | C12 | C14 | H12 | 59.3° | 178.2° |
| N5 | C12 | C14 | H13 | 58.9° | 58.3° |
| C15 | C13 | C12 | H11 | 67.2° | 174.1° |
| C13 | C15 | H14 | H15 | 120.0° | 120.0° |
| C13 | C15 | H14 | H16 | 120.0° | 120.0° |
| C13 | C15 | H15 | H16 | 120.0° | 120.1° |
| C15 | C13 | C16 | H17 | 59.7° | 180.0° |
| C15 | C13 | C16 | H18 | 60.3° | 60.0° |
| C15 | C13 | C16 | H19 | 179.7° | 60.0° |
| C15 | C13 | C17 | H20 | 65.8° | 60.0° |
| C15 | C13 | C17 | H21 | 174.2° | 60.1° |
| C15 | C13 | C17 | H22 | 54.2° | 180.0° |
| N5 | C11 | O3 | C5 | 178.4° | 180.0° |
| N5 | C11 | C5 | N4 | 2.3° | 0.0° |
| N5 | C11 | C5 | C6 | 179.7° | 179.7° |
| C11 | N5 | C12 | H11 | 17.4° | 35.0° |
| O3 | C11 | C5 | N4 | 176.1° | 180.0° |
| O3 | C11 | C5 | C6 | 1.9° | 0.3° |
| O3 | C11 | N5 | H6 | 178.5° | 179.9° |
| C11 | C5 | N4 | C6 | 178.3° | 179.8° |
| C11 | C5 | N4 | N3 | 179.5° | 179.7° |
| C11 | C5 | C6 | C10 | 8.0° | 0.1° |
| C11 | C5 | C6 | C7 | 178.9° | 179.8° |
| C5 | C11 | N5 | H6 | 0.1° | 0.0° |
| N4 | C5 | C6 | C10 | 173.7° | 179.9° |
| N4 | C5 | C6 | C7 | 2.8° | 0.0° |
| C5 | N4 | N3 | C7 | 0.9° | 0.1° |
| C5 | N4 | N3 | C3 | 179.7° | 180.0° |
| C6 | C5 | N4 | N3 | 1.2° | 0.1° |
| C5 | C6 | C10 | C7 | 171.1° | 179.9° |
| C5 | C6 | C10 | C9 | 150.6° | 179.6° |
| C5 | C6 | C7 | N3 | 3.3° | 0.0° |
| C5 | C6 | C7 | C8 | 179.6° | 180.0° |
| C5 | C6 | C10 | H9 | 91.4° | 60.4° |
| C5 | C6 | C10 | H10 | 32.6° | 61.0° |
| N4 | N3 | C7 | C6 | 2.6° | 0.1° |
| N4 | N3 | C3 | C2 | 0.8° | 24.9° |
| N4 | N3 | C7 | C3 | 179.3° | 179.9° |
| N4 | N3 | C7 | C8 | 178.3° | 179.9° |
| N4 | N3 | C3 | N2 | 179.9° | 155.0° |
| C6 | C10 | C9 | H9 | 118.0° | 119.3° |
| C6 | C10 | C9 | H10 | 118.0° | 119.3° |
| C6 | C10 | C9 | C8 | 59.0° | 0.5° |
| C6 | C10 | C9 | C18 | 119.8° | 62.7° |
| C10 | C6 | C7 | N3 | 178.1° | 179.9° |
| C10 | C6 | C7 | C8 | 4.8° | 0.1° |
| C6 | C10 | C9 | H8 | 96.3° | 138.9° |
| C6 | C10 | H9 | H10 | 125.5° | 121.4° |
| C7 | C6 | C10 | C9 | 38.3° | 0.3° |
| C6 | C7 | C8 | C9 | 29.0° | 0.4° |
| C6 | C7 | N3 | C8 | 175.7° | 180.0° |
| C6 | C7 | N3 | C3 | 178.1° | 180.0° |
| C6 | C7 | C8 | C18 | 18.5° | 64.8° |
| C6 | C7 | C8 | H7 | 144.7° | 139.9° |
| C7 | C6 | C10 | H9 | 79.7° | 119.5° |
| C7 | C6 | C10 | H10 | 156.3° | 119.1° |
| O1 | N1 | C2 | C1 | 179.6° | 180.0° |
| O1 | N1 | C2 | C3 | 179.9° | 180.0° |
| O1 | N1 | C1 | C4 | 179.9° | 180.0° |
| O1 | N1 | C1 | H1 | 0.1° | 0.2° |
| O1 | N1 | C2 | H3 | 0.1° | 0.0° |
| N1 | C2 | C3 | H3 | 180.0° | 180.0° |
| N1 | C2 | C3 | N3 | 180.0° | 180.0° |
| N1 | C2 | C3 | N2 | 0.9° | 0.1° |
| C2 | N1 | C1 | C4 | 0.2° | 0.0° |
| C2 | N1 | C1 | H1 | 179.8° | 179.8° |
| C2 | C3 | N3 | C7 | 178.5° | 155.0° |
| C2 | C3 | N3 | N2 | 179.1° | 179.9° |
| C3 | C2 | N1 | C1 | 0.5° | 0.0° |
| C2 | C3 | N2 | C4 | 0.9° | 0.1° |
| C10 | C9 | C8 | C18 | 88.5° | 114.8° |
| C10 | C9 | C8 | H8 | 156.0° | 136.3° |
| C10 | C9 | C18 | H8 | 145.0° | 157.7° |
| C10 | C9 | C8 | C7 | 51.0° | 0.5° |
| C10 | C9 | C8 | H7 | 167.4° | 137.7° |
| C9 | C10 | H9 | H10 | 125.5° | 121.3° |
| C10 | C9 | C18 | H23 | 9.7° | 161.7° |
| C10 | C9 | C18 | H24 | 150.9° | 16.9° |
| C8 | C9 | C18 | H8 | 115.3° | 111.5° |
| C9 | C8 | C7 | N3 | 146.5° | 179.6° |
| C9 | C8 | C7 | C18 | 47.5° | 64.4° |
| C9 | C8 | C7 | H7 | 115.7° | 140.3° |
| C9 | C8 | C18 | H7 | 104.5° | 111.8° |
| C8 | C9 | C10 | H9 | 59.0° | 119.8° |
| C8 | C9 | C10 | H10 | 177.0° | 118.8° |
| C8 | C9 | C18 | H23 | 109.4° | 107.5° |
| C8 | C9 | C18 | H24 | 109.4° | 107.6° |
| C18 | C9 | C10 | H9 | 1.8° | 56.6° |
| C18 | C9 | C10 | H10 | 122.2° | 177.9° |
| C9 | C18 | H23 | H24 | 144.9° | 145.5° |
| C7 | N3 | C3 | N2 | 0.6° | 25.1° |
| N3 | C7 | C8 | C18 | 166.0° | 115.2° |
| N3 | C7 | C8 | H7 | 30.9° | 40.1° |
| C3 | N3 | C7 | C8 | 2.4° | 0.0° |
| N3 | C3 | N2 | C4 | 180.0° | 179.9° |
| N3 | C3 | C2 | H3 | 0.0° | 0.1° |
| N1 | C1 | C4 | H1 | 180.0° | 179.8° |
| N1 | C1 | C4 | N2 | 0.3° | 0.0° |
| C1 | N1 | C2 | H3 | 179.5° | 180.0° |
| N1 | C1 | C4 | H5 | 179.7° | 179.7° |
| C7 | C8 | C18 | H7 | 163.3° | 154.9° |
| C7 | C8 | C9 | H8 | 105.1° | 136.8° |
| C7 | C8 | C18 | H23 | 50.7° | 159.1° |
| C7 | C8 | C18 | H24 | 168.2° | 14.2° |
| C3 | N2 | C4 | C1 | 0.7° | 0.0° |
| N2 | C3 | C2 | H3 | 179.2° | 180.0° |
| C3 | N2 | C4 | H5 | 179.3° | 179.7° |
| C1 | C4 | N2 | H5 | 180.0° | 179.7° |
| C8 | C18 | H23 | H24 | 144.8° | 145.6° |
| N2 | C4 | C1 | H1 | 179.7° | 179.8° |
| H1 | C1 | C4 | H5 | 0.3° | 0.1° |
| H4 | O2 | C14 | H12 | 59.0° | 60.0° |
| H4 | O2 | C14 | H13 | 59.1° | 60.0° |
| H6 | N5 | C12 | H11 | 162.7° | 145.0° |
| H7 | C8 | C9 | H8 | 11.3° | 1.4° |
| H7 | C8 | C18 | H23 | 146.0° | 4.3° |
| H7 | C8 | C18 | H24 | 4.9° | 140.7° |
| H8 | C9 | C10 | H9 | 145.7° | 101.7° |
| H8 | C9 | C10 | H10 | 21.7° | 19.6° |
| H8 | C9 | C18 | H23 | 135.3° | 4.0° |
| H8 | C9 | C18 | H24 | 5.9° | 140.9° |
| H11 | C12 | C14 | H12 | 58.5° | 58.3° |
| H11 | C12 | C14 | H13 | 176.6° | 61.7° |
| H14 | C15 | H15 | H16 | 120.0° | 119.9° |
| H17 | C16 | H18 | H19 | 120.0° | 119.9° |
| H20 | C17 | H21 | H22 | 120.0° | 120.1° |
