4KF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O18 | C8 | doub | 1.21Å | 1.21Å | |
| C14 | C13 | sing | 1.53Å | 1.50Å | |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| C8 | N7 | sing | 1.35Å | 1.31Å | |
| C9 | O17 | sing | 1.43Å | 1.39Å | |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| N7 | C6 | sing | 1.46Å | 1.44Å | |
| C6 | C5 | sing | 1.51Å | 1.37Å | |
| C13 | C10 | sing | 1.53Å | 1.49Å | |
| C13 | C15 | sing | 1.53Å | 1.51Å | |
| C10 | C11 | sing | 1.51Å | 1.49Å | |
| C16 | C15 | sing | 1.53Å | 1.49Å | |
| C19 | C5 | doub | 1.38Å | 1.37Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.36Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| O21 | C20 | sing | 1.36Å | 1.33Å | |
| O21 | C22 | sing | 1.43Å | 1.40Å | |
| C20 | C23 | doub | 1.39Å | 1.36Å | Aromatic |
| C11 | O12 | doub | 1.21Å | 1.22Å | |
| C4 | C1 | doub | 1.39Å | 1.38Å | Aromatic |
| C23 | C1 | sing | 1.39Å | 1.37Å | Aromatic |
| C1 | O2 | sing | 1.36Å | 1.35Å | |
| O2 | C3 | sing | 1.43Å | 1.42Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C22 | H8 | sing | 1.09Å | 1.10Å | |
| C22 | H9 | sing | 1.09Å | 1.10Å | |
| C22 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| O17 | H19 | sing | 0.97Å | 0.95Å | |
| N7 | H20 | sing | 0.97Å | 1.00Å | |
| C19 | H21 | sing | 1.08Å | 1.08Å | |
| C3 | H22 | sing | 1.09Å | 1.10Å | |
| C3 | H23 | sing | 1.09Å | 1.10Å | |
| C3 | H24 | sing | 1.09Å | 1.10Å | |
| C23 | H25 | sing | 1.08Å | 1.08Å | |
| C11 | O1 | sing | 1.34Å | 1.33Å | |
| O1 | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O18 | C8 | C9 | 120.4° | 120.0° |
| O18 | C8 | N7 | 123.4° | 120.0° |
| C14 | C13 | C10 | 111.3° | 109.4° |
| C14 | C13 | C15 | 109.0° | 109.5° |
| C14 | C13 | H5 | 109.4° | 109.5° |
| C13 | C14 | H12 | 109.5° | 109.5° |
| C13 | C14 | H13 | 109.5° | 109.5° |
| C13 | C14 | H14 | 109.5° | 109.4° |
| C9 | C8 | N7 | 116.1° | 120.0° |
| C8 | C9 | O17 | 109.5° | 109.5° |
| C8 | C9 | C10 | 112.0° | 109.5° |
| C8 | C9 | H18 | 108.8° | 109.4° |
| C8 | N7 | C6 | 122.6° | 120.0° |
| C8 | N7 | H20 | 118.7° | 120.0° |
| O17 | C9 | C10 | 107.4° | 109.5° |
| O17 | C9 | H18 | 110.4° | 109.5° |
| C9 | O17 | H19 | 109.5° | 114.0° |
| C9 | C10 | C13 | 109.5° | 109.5° |
| C9 | C10 | C11 | 110.5° | 109.4° |
| C9 | C10 | H4 | 110.1° | 109.5° |
| C10 | C9 | H18 | 108.7° | 109.4° |
| N7 | C6 | C5 | 116.1° | 109.5° |
| N7 | C6 | H2 | 107.8° | 109.5° |
| N7 | C6 | H3 | 107.8° | 109.5° |
| C6 | N7 | H20 | 118.7° | 120.0° |
| C6 | C5 | C19 | 115.5° | 120.0° |
| C6 | C5 | C4 | 125.7° | 120.0° |
| C5 | C6 | H2 | 107.8° | 109.5° |
| C5 | C6 | H3 | 107.8° | 109.5° |
| C10 | C13 | C15 | 108.1° | 109.4° |
| C13 | C10 | C11 | 106.0° | 109.4° |
| C13 | C10 | H4 | 110.3° | 109.5° |
| C10 | C13 | H5 | 109.5° | 109.5° |
| C13 | C15 | C16 | 110.5° | 109.4° |
| C15 | C13 | H5 | 109.4° | 109.5° |
| C13 | C15 | H6 | 109.2° | 109.5° |
| C13 | C15 | H7 | 109.2° | 109.5° |
| C10 | C11 | O12 | 119.9° | 120.0° |
| C11 | C10 | H4 | 110.4° | 109.4° |
| C10 | C11 | O1 | 113.8° | 119.9° |
| C16 | C15 | H6 | 109.2° | 109.5° |
| C16 | C15 | H7 | 109.2° | 109.5° |
| C15 | C16 | H15 | 109.5° | 109.4° |
| C15 | C16 | H16 | 109.5° | 109.5° |
| C15 | C16 | H17 | 109.5° | 109.5° |
| C5 | C19 | C20 | 121.0° | 120.0° |
| C19 | C5 | C4 | 118.8° | 120.1° |
| C5 | C19 | H21 | 119.5° | 119.9° |
| C19 | C20 | O21 | 119.1° | 120.0° |
| C19 | C20 | C23 | 120.2° | 120.0° |
| C20 | C19 | H21 | 119.5° | 120.0° |
| C5 | C4 | C1 | 120.5° | 120.1° |
| C5 | C4 | H1 | 119.8° | 120.0° |
| C20 | O21 | C22 | 105.0° | 116.9° |
| O21 | C20 | C23 | 120.7° | 120.0° |
| O21 | C22 | H8 | 109.5° | 109.4° |
| O21 | C22 | H9 | 109.5° | 109.4° |
| O21 | C22 | H10 | 109.5° | 109.5° |
| C20 | C23 | C1 | 120.2° | 119.9° |
| C20 | C23 | H25 | 119.9° | 120.1° |
| O12 | C11 | O1 | 126.2° | 120.0° |
| C4 | C1 | C23 | 119.2° | 119.9° |
| C4 | C1 | O2 | 118.2° | 120.0° |
| C1 | C4 | H1 | 119.8° | 119.9° |
| C23 | C1 | O2 | 122.6° | 120.0° |
| C1 | C23 | H25 | 119.9° | 120.0° |
| C1 | O2 | C3 | 122.0° | 117.0° |
| O2 | C3 | H22 | 109.5° | 109.4° |
| O2 | C3 | H23 | 109.4° | 109.5° |
| O2 | C3 | H24 | 109.4° | 109.5° |
| H2 | C6 | H3 | 109.5° | 109.4° |
| H6 | C15 | H7 | 109.5° | 109.5° |
| H8 | C22 | H9 | 109.5° | 109.4° |
| H8 | C22 | H10 | 109.4° | 109.5° |
| H9 | C22 | H10 | 109.5° | 109.5° |
| H12 | C14 | H13 | 109.5° | 109.5° |
| H12 | C14 | H14 | 109.4° | 109.5° |
| H13 | C14 | H14 | 109.5° | 109.4° |
| H15 | C16 | H16 | 109.4° | 109.5° |
| H15 | C16 | H17 | 109.5° | 109.5° |
| H16 | C16 | H17 | 109.5° | 109.5° |
| H22 | C3 | H23 | 109.5° | 109.4° |
| H22 | C3 | H24 | 109.5° | 109.5° |
| H23 | C3 | H24 | 109.5° | 109.5° |
| C11 | O1 | H11 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O18 | C8 | C9 | N7 | 178.9° | 180.0° |
| O18 | C8 | C9 | O17 | 157.1° | 5.0° |
| O18 | C8 | C9 | C10 | 83.9° | 115.0° |
| O18 | C8 | N7 | C6 | 3.6° | 0.0° |
| O18 | C8 | C9 | H18 | 36.3° | 125.0° |
| O18 | C8 | N7 | H20 | 176.4° | 180.0° |
| C14 | C13 | C10 | C9 | 54.1° | 60.1° |
| C14 | C13 | C10 | C15 | 119.7° | 120.0° |
| C14 | C13 | C10 | H5 | 121.1° | 120.0° |
| C14 | C13 | C15 | H5 | 119.6° | 120.1° |
| C14 | C13 | C10 | C11 | 173.3° | 180.0° |
| C14 | C13 | C15 | C16 | 62.2° | 65.1° |
| C14 | C13 | C10 | H4 | 67.2° | 60.0° |
| C14 | C13 | C15 | H6 | 177.7° | 54.9° |
| C14 | C13 | C15 | H7 | 58.0° | 175.0° |
| C13 | C14 | H12 | H13 | 120.0° | 120.1° |
| C13 | C14 | H12 | H14 | 120.0° | 120.0° |
| C13 | C14 | H13 | H14 | 120.0° | 119.9° |
| C8 | C9 | O17 | C10 | 121.9° | 120.0° |
| C8 | C9 | O17 | H18 | 119.8° | 120.0° |
| C8 | C9 | C10 | H18 | 120.2° | 119.9° |
| C9 | C8 | N7 | C6 | 177.6° | 180.0° |
| C8 | C9 | C10 | C13 | 173.1° | 175.0° |
| C8 | C9 | C10 | C11 | 70.5° | 65.1° |
| C8 | C9 | C10 | H4 | 51.6° | 54.9° |
| C8 | C9 | O17 | H19 | 180.0° | 60.0° |
| C9 | C8 | N7 | H20 | 2.4° | 0.0° |
| N7 | C8 | C9 | O17 | 24.0° | 175.0° |
| N7 | C8 | C9 | C10 | 95.0° | 65.0° |
| C8 | N7 | C6 | H20 | 180.0° | 180.0° |
| C8 | N7 | C6 | C5 | 89.8° | 180.0° |
| C8 | N7 | C6 | H2 | 31.2° | 59.9° |
| C8 | N7 | C6 | H3 | 149.3° | 60.0° |
| N7 | C8 | C9 | H18 | 144.8° | 55.0° |
| O17 | C9 | C10 | H18 | 119.5° | 120.0° |
| O17 | C9 | C10 | C13 | 66.6° | 64.9° |
| O17 | C9 | C10 | C11 | 49.8° | 55.0° |
| O17 | C9 | C10 | H4 | 171.9° | 175.0° |
| C9 | C10 | C13 | C11 | 119.2° | 119.9° |
| C9 | C10 | C13 | H4 | 121.3° | 120.1° |
| C9 | C10 | C13 | C15 | 173.8° | 180.0° |
| C9 | C10 | C11 | H4 | 122.0° | 120.1° |
| C9 | C10 | C11 | O12 | 128.6° | 119.9° |
| C9 | C10 | C13 | H5 | 67.0° | 60.0° |
| C10 | C9 | O17 | H19 | 58.1° | 60.0° |
| C9 | C10 | C11 | O1 | 53.4° | 60.0° |
| N7 | C6 | C5 | H2 | 121.0° | 120.0° |
| N7 | C6 | C5 | H3 | 121.0° | 120.0° |
| N7 | C6 | C5 | C19 | 165.5° | 90.0° |
| N7 | C6 | C5 | C4 | 14.9° | 90.0° |
| N7 | C6 | H2 | H3 | 117.0° | 120.0° |
| C6 | C5 | C19 | C4 | 179.6° | 180.0° |
| C6 | C5 | C19 | C20 | 179.5° | 180.0° |
| C6 | C5 | C4 | C1 | 179.5° | 179.9° |
| C6 | C5 | C4 | H1 | 0.5° | 0.3° |
| C5 | C6 | H2 | H3 | 117.0° | 120.0° |
| C5 | C6 | N7 | H20 | 90.3° | 0.0° |
| C6 | C5 | C19 | H21 | 0.5° | 0.1° |
| C10 | C13 | C15 | H5 | 119.2° | 120.0° |
| C13 | C10 | C11 | H4 | 119.5° | 120.0° |
| C10 | C13 | C15 | C16 | 59.0° | 175.0° |
| C13 | C10 | C11 | O12 | 112.9° | 0.0° |
| C10 | C13 | C15 | H6 | 61.2° | 65.0° |
| C10 | C13 | C15 | H7 | 179.1° | 55.1° |
| C10 | C13 | C14 | H12 | 180.0° | 60.0° |
| C10 | C13 | C14 | H13 | 60.0° | 60.0° |
| C10 | C13 | C14 | H14 | 60.0° | 180.0° |
| C13 | C10 | C9 | H18 | 52.8° | 55.1° |
| C13 | C10 | C11 | O1 | 65.1° | 180.0° |
| C15 | C13 | C10 | C11 | 67.0° | 60.0° |
| C13 | C15 | C16 | H6 | 120.1° | 120.0° |
| C13 | C15 | C16 | H7 | 120.2° | 120.0° |
| C15 | C13 | C10 | H4 | 52.5° | 59.9° |
| C13 | C15 | H6 | H7 | 119.5° | 120.0° |
| C15 | C13 | C14 | H12 | 60.8° | 180.0° |
| C15 | C13 | C14 | H13 | 179.1° | 59.9° |
| C15 | C13 | C14 | H14 | 59.2° | 60.0° |
| C13 | C15 | C16 | H15 | 180.0° | 180.0° |
| C13 | C15 | C16 | H16 | 60.0° | 60.0° |
| C13 | C15 | C16 | H17 | 60.0° | 60.0° |
| C10 | C11 | O12 | O1 | 177.7° | 180.0° |
| C11 | C10 | C13 | H5 | 52.1° | 60.0° |
| C11 | C10 | C9 | H18 | 169.2° | 175.0° |
| C10 | C11 | O1 | H11 | 177.8° | 179.9° |
| C16 | C15 | C13 | H5 | 178.2° | 55.0° |
| C16 | C15 | H6 | H7 | 119.5° | 120.0° |
| C15 | C16 | H15 | H16 | 120.0° | 120.0° |
| C15 | C16 | H15 | H17 | 120.0° | 119.9° |
| C15 | C16 | H16 | H17 | 120.0° | 120.0° |
| C5 | C19 | C20 | H21 | 180.0° | 179.9° |
| C5 | C19 | C20 | O21 | 179.5° | 179.8° |
| C5 | C19 | C20 | C23 | 0.2° | 0.3° |
| C19 | C5 | C4 | C1 | 0.1° | 0.0° |
| C19 | C5 | C4 | H1 | 179.9° | 179.7° |
| C19 | C5 | C6 | H2 | 44.5° | 30.1° |
| C19 | C5 | C6 | H3 | 73.5° | 150.0° |
| C20 | C19 | C5 | C4 | 0.1° | 0.0° |
| C19 | C20 | O21 | C23 | 179.7° | 179.5° |
| C19 | C20 | O21 | C22 | 103.2° | 179.5° |
| C19 | C20 | C23 | C1 | 0.6° | 0.5° |
| C19 | C20 | C23 | H25 | 179.4° | 180.0° |
| C5 | C4 | C1 | H1 | 180.0° | 179.7° |
| C5 | C4 | C1 | C23 | 0.3° | 0.3° |
| C5 | C4 | C1 | O2 | 179.8° | 179.8° |
| C4 | C5 | C6 | H2 | 135.9° | 150.0° |
| C4 | C5 | C6 | H3 | 106.1° | 30.0° |
| C4 | C5 | C19 | H21 | 179.9° | 179.9° |
| O21 | C20 | C23 | C1 | 179.2° | 179.9° |
| C20 | O21 | C22 | H8 | 180.0° | 180.0° |
| C20 | O21 | C22 | H9 | 60.0° | 60.1° |
| C20 | O21 | C22 | H10 | 60.0° | 60.0° |
| O21 | C20 | C19 | H21 | 0.4° | 0.2° |
| O21 | C20 | C23 | H25 | 0.8° | 0.5° |
| C22 | O21 | C20 | C23 | 77.0° | 0.0° |
| O21 | C22 | H8 | H9 | 120.0° | 119.9° |
| O21 | C22 | H8 | H10 | 120.0° | 120.0° |
| O21 | C22 | H9 | H10 | 120.0° | 120.0° |
| C20 | C23 | C1 | C4 | 0.6° | 0.6° |
| C20 | C23 | C1 | H25 | 180.0° | 179.4° |
| C20 | C23 | C1 | O2 | 179.4° | 179.5° |
| C23 | C20 | C19 | H21 | 179.8° | 179.7° |
| O12 | C11 | C10 | H4 | 6.6° | 120.0° |
| O12 | C11 | O1 | H11 | 0.0° | 0.1° |
| C4 | C1 | C23 | O2 | 179.9° | 179.9° |
| C4 | C1 | O2 | C3 | 176.4° | 180.0° |
| C4 | C1 | C23 | H25 | 179.4° | 180.0° |
| C23 | C1 | O2 | C3 | 3.5° | 0.0° |
| C23 | C1 | C4 | H1 | 179.7° | 180.0° |
| O2 | C1 | C4 | H1 | 0.3° | 0.1° |
| C1 | O2 | C3 | H22 | 180.0° | 180.0° |
| C1 | O2 | C3 | H23 | 60.0° | 60.0° |
| C1 | O2 | C3 | H24 | 60.0° | 60.1° |
| O2 | C1 | C23 | H25 | 0.6° | 0.1° |
| O2 | C3 | H22 | H23 | 120.0° | 120.0° |
| O2 | C3 | H22 | H24 | 120.0° | 120.0° |
| O2 | C3 | H23 | H24 | 120.0° | 120.0° |
| H2 | C6 | N7 | H20 | 148.8° | 120.0° |
| H3 | C6 | N7 | H20 | 30.7° | 120.0° |
| H4 | C10 | C13 | H5 | 171.6° | 179.9° |
| H4 | C10 | C9 | H18 | 68.6° | 65.0° |
| H4 | C10 | C11 | O1 | 175.4° | 60.0° |
| H5 | C13 | C15 | H6 | 58.1° | 175.0° |
| H5 | C13 | C15 | H7 | 61.6° | 64.9° |
| H5 | C13 | C14 | H12 | 58.8° | 60.0° |
| H5 | C13 | C14 | H13 | 61.2° | 180.0° |
| H5 | C13 | C14 | H14 | 178.8° | 60.0° |
| H6 | C15 | C16 | H15 | 59.9° | 60.0° |
| H6 | C15 | C16 | H16 | 179.8° | 180.0° |
| H6 | C15 | C16 | H17 | 60.2° | 60.0° |
| H7 | C15 | C16 | H15 | 59.8° | 60.1° |
| H7 | C15 | C16 | H16 | 60.1° | 60.0° |
| H7 | C15 | C16 | H17 | 179.9° | 180.0° |
| H8 | C22 | H9 | H10 | 119.9° | 120.0° |
| H12 | C14 | H13 | H14 | 120.0° | 120.0° |
| H15 | C16 | H16 | H17 | 120.0° | 120.0° |
| H18 | C9 | O17 | H19 | 60.2° | 180.0° |
| H22 | C3 | H23 | H24 | 120.0° | 120.0° |
