3KF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C13 | doub | 1.22Å | 1.21Å | |
| O6 | C3 | sing | 1.36Å | 1.37Å | |
| O5 | C9 | sing | 1.43Å | 1.42Å | |
| C13 | N | sing | 1.35Å | 1.33Å | |
| C13 | C4 | sing | 1.47Å | 1.48Å | |
| C3 | C4 | doub | 1.40Å | 1.44Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.37Å | Aromatic |
| N | C12 | sing | 1.46Å | 1.46Å | |
| C4 | C5 | sing | 1.41Å | 1.43Å | Aromatic |
| C2 | O1 | sing | 1.37Å | 1.38Å | |
| C2 | C1 | doub | 1.39Å | 1.37Å | Aromatic |
| C11 | O3 | sing | 1.43Å | 1.40Å | |
| C11 | C12 | sing | 1.51Å | 1.52Å | |
| C11 | C10 | sing | 1.53Å | 1.51Å | |
| O1 | C | sing | 1.44Å | 1.45Å | |
| C5 | C7 | sing | 1.48Å | 1.49Å | |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | C7 | doub | 1.32Å | 1.33Å | |
| C8 | C9 | sing | 1.51Å | 1.50Å | |
| C1 | C6 | sing | 1.39Å | 1.36Å | Aromatic |
| C1 | O | sing | 1.36Å | 1.38Å | |
| C7 | C12 | sing | 1.50Å | 1.51Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C | O | sing | 1.44Å | 1.44Å | |
| C10 | O4 | sing | 1.43Å | 1.41Å | |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| O3 | H7 | sing | 0.97Å | 0.95Å | |
| O4 | H8 | sing | 0.97Å | 0.95Å | |
| O5 | H9 | sing | 0.97Å | 0.95Å | |
| O6 | H10 | sing | 0.97Å | 0.95Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| N | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C13 | N | 120.2° | 119.5° |
| O2 | C13 | C4 | 123.7° | 119.5° |
| O6 | C3 | C4 | 121.4° | 120.2° |
| O6 | C3 | C2 | 119.8° | 120.2° |
| C3 | O6 | H10 | 109.5° | 114.1° |
| O5 | C9 | C8 | 111.8° | 109.8° |
| O5 | C9 | C10 | 107.4° | 109.8° |
| O5 | C9 | H3 | 110.5° | 109.9° |
| C9 | O5 | H9 | 109.5° | 114.0° |
| N | C13 | C4 | 115.8° | 121.0° |
| C13 | N | C12 | 127.2° | 121.5° |
| C13 | N | H13 | 116.4° | 119.2° |
| C13 | C4 | C3 | 120.9° | 121.6° |
| C13 | C4 | C5 | 121.3° | 119.0° |
| C4 | C3 | C2 | 118.6° | 119.6° |
| C3 | C4 | C5 | 117.1° | 119.3° |
| C3 | C2 | O1 | 128.1° | 130.9° |
| C3 | C2 | C1 | 121.3° | 120.5° |
| N | C12 | C11 | 109.3° | 112.8° |
| N | C12 | C7 | 111.5° | 110.9° |
| N | C12 | H6 | 109.3° | 105.3° |
| C12 | N | H13 | 116.4° | 119.3° |
| C4 | C5 | C7 | 117.7° | 117.2° |
| C4 | C5 | C6 | 121.2° | 120.6° |
| O1 | C2 | C1 | 110.6° | 108.6° |
| C2 | O1 | C | 105.9° | 105.4° |
| C2 | C1 | C6 | 122.4° | 120.4° |
| C2 | C1 | O | 109.7° | 108.7° |
| O3 | C11 | C12 | 103.5° | 109.0° |
| O3 | C11 | C10 | 109.6° | 109.0° |
| O3 | C11 | H5 | 114.1° | 109.0° |
| C11 | O3 | H7 | 109.5° | 114.0° |
| C12 | C11 | C10 | 104.5° | 111.9° |
| C11 | C12 | C7 | 109.6° | 114.8° |
| C12 | C11 | H5 | 112.2° | 109.0° |
| C11 | C12 | H6 | 108.5° | 106.1° |
| C11 | C10 | C9 | 108.9° | 108.4° |
| C11 | C10 | O4 | 108.0° | 109.6° |
| C11 | C10 | H4 | 109.8° | 109.7° |
| C10 | C11 | H5 | 112.2° | 108.9° |
| O1 | C | O | 106.9° | 103.6° |
| O1 | C | H11 | 110.1° | 110.6° |
| O1 | C | H12 | 110.1° | 110.6° |
| C7 | C5 | C6 | 121.2° | 122.3° |
| C5 | C7 | C8 | 122.7° | 119.5° |
| C5 | C7 | C12 | 116.0° | 116.6° |
| C5 | C6 | C1 | 118.1° | 119.6° |
| C5 | C6 | H1 | 121.0° | 120.2° |
| C7 | C8 | C9 | 124.3° | 120.9° |
| C8 | C7 | C12 | 121.2° | 123.8° |
| C7 | C8 | H2 | 117.8° | 119.5° |
| C8 | C9 | C10 | 108.8° | 107.8° |
| C9 | C8 | H2 | 117.9° | 119.6° |
| C8 | C9 | H3 | 109.3° | 109.8° |
| C6 | C1 | O | 127.1° | 131.0° |
| C1 | C6 | H1 | 120.9° | 120.2° |
| C1 | O | C | 106.5° | 105.5° |
| C7 | C12 | H6 | 108.6° | 106.1° |
| C9 | C10 | O4 | 109.2° | 109.7° |
| C10 | C9 | H3 | 108.9° | 109.8° |
| C9 | C10 | H4 | 109.6° | 109.7° |
| O | C | H11 | 110.1° | 110.5° |
| O | C | H12 | 110.1° | 110.7° |
| O4 | C10 | H4 | 111.2° | 109.7° |
| C10 | O4 | H8 | 109.5° | 113.9° |
| H11 | C | H12 | 109.5° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C13 | N | C4 | 174.1° | 179.9° |
| O2 | C13 | C4 | C3 | 10.4° | 9.7° |
| O2 | C13 | N | C12 | 177.5° | 171.9° |
| O2 | C13 | C4 | C5 | 159.2° | 169.7° |
| O2 | C13 | N | H13 | 2.5° | 8.0° |
| O6 | C3 | C4 | C13 | 2.5° | 0.2° |
| O6 | C3 | C4 | C2 | 176.3° | 179.9° |
| O6 | C3 | C4 | C5 | 172.6° | 179.6° |
| O6 | C3 | C2 | O1 | 10.3° | 0.0° |
| O6 | C3 | C2 | C1 | 170.6° | 179.9° |
| O5 | C9 | C10 | C11 | 71.1° | 178.9° |
| O5 | C9 | C8 | C7 | 103.6° | 152.2° |
| O5 | C9 | C8 | C10 | 118.5° | 119.5° |
| O5 | C9 | C8 | H3 | 122.7° | 120.9° |
| O5 | C9 | C10 | H3 | 119.7° | 120.9° |
| O5 | C9 | C10 | O4 | 171.2° | 59.2° |
| O5 | C9 | C8 | H2 | 76.4° | 27.9° |
| O5 | C9 | C10 | H4 | 49.0° | 61.4° |
| N | C13 | C4 | C3 | 175.8° | 170.4° |
| C13 | N | C12 | H13 | 180.0° | 179.9° |
| N | C13 | C4 | C5 | 14.6° | 10.2° |
| C13 | N | C12 | C11 | 150.1° | 164.3° |
| C13 | N | C12 | C7 | 28.7° | 34.0° |
| C13 | N | C12 | H6 | 91.3° | 80.4° |
| C13 | C4 | C3 | C5 | 170.1° | 179.4° |
| C13 | C4 | C3 | C2 | 178.8° | 179.9° |
| C4 | C13 | N | C12 | 3.4° | 8.2° |
| C13 | C4 | C5 | C7 | 4.3° | 0.5° |
| C13 | C4 | C5 | C6 | 176.6° | 179.8° |
| C4 | C13 | N | H13 | 176.6° | 171.9° |
| C4 | C3 | C2 | O1 | 166.1° | 180.0° |
| C4 | C3 | C2 | C1 | 13.0° | 0.0° |
| C3 | C4 | C5 | C7 | 174.3° | 179.0° |
| C3 | C4 | C5 | C6 | 6.6° | 0.8° |
| C4 | C3 | O6 | H10 | 6.1° | 90.0° |
| C2 | C3 | C4 | C5 | 11.1° | 0.5° |
| C3 | C2 | O1 | C1 | 179.2° | 179.9° |
| C3 | C2 | O1 | C | 176.0° | 162.4° |
| C3 | C2 | C1 | C6 | 10.1° | 0.3° |
| C3 | C2 | C1 | O | 179.2° | 180.0° |
| C2 | C3 | O6 | H10 | 177.6° | 89.9° |
| N | C12 | C11 | O3 | 64.3° | 135.0° |
| N | C12 | C11 | C7 | 122.5° | 128.3° |
| N | C12 | C11 | H6 | 119.1° | 114.9° |
| N | C12 | C11 | C10 | 179.0° | 104.4° |
| N | C12 | C7 | C5 | 36.5° | 43.2° |
| N | C12 | C7 | C8 | 146.6° | 136.6° |
| N | C12 | C7 | H6 | 120.5° | 113.9° |
| N | C12 | C11 | H5 | 59.1° | 16.1° |
| C4 | C5 | C7 | C6 | 179.2° | 179.7° |
| C4 | C5 | C7 | C8 | 161.1° | 152.0° |
| C4 | C5 | C6 | C1 | 3.5° | 0.5° |
| C4 | C5 | C7 | C12 | 22.1° | 27.8° |
| C4 | C5 | C6 | H1 | 176.5° | 179.8° |
| O1 | C2 | C1 | C6 | 169.2° | 179.8° |
| O1 | C2 | C1 | O | 1.6° | 0.0° |
| C2 | O1 | C | O | 6.1° | 27.4° |
| C2 | O1 | C | H11 | 113.5° | 145.9° |
| C2 | O1 | C | H12 | 125.7° | 91.3° |
| C1 | C2 | O1 | C | 4.8° | 17.5° |
| C2 | C1 | C6 | C5 | 5.0° | 0.0° |
| C2 | C1 | C6 | O | 169.0° | 179.7° |
| C2 | C1 | O | C | 2.4° | 17.5° |
| C2 | C1 | C6 | H1 | 175.0° | 179.6° |
| O3 | C11 | C12 | C10 | 114.7° | 120.6° |
| O3 | C11 | C12 | H5 | 123.5° | 118.9° |
| O3 | C11 | C10 | H5 | 127.9° | 118.8° |
| O3 | C11 | C12 | C7 | 173.2° | 96.7° |
| O3 | C11 | C10 | C9 | 176.0° | 62.2° |
| O3 | C11 | C10 | O4 | 65.5° | 57.5° |
| O3 | C11 | C10 | H4 | 56.0° | 178.1° |
| O3 | C11 | C12 | H6 | 54.8° | 20.1° |
| C12 | C11 | C10 | H5 | 121.8° | 120.6° |
| C11 | C12 | C7 | C5 | 157.7° | 172.5° |
| C11 | C12 | C7 | C8 | 25.4° | 7.3° |
| C11 | C12 | C7 | H6 | 118.3° | 116.9° |
| C12 | C11 | C10 | C9 | 73.7° | 58.4° |
| C12 | C11 | C10 | O4 | 44.9° | 178.1° |
| C12 | C11 | C10 | H4 | 166.3° | 61.3° |
| C12 | C11 | O3 | H7 | 180.0° | 180.0° |
| C11 | C12 | N | H13 | 30.0° | 15.8° |
| C11 | C10 | C9 | C8 | 50.1° | 61.6° |
| C10 | C11 | C12 | C7 | 58.5° | 23.9° |
| C11 | C10 | C9 | O4 | 117.7° | 119.7° |
| C11 | C10 | C9 | H4 | 120.2° | 119.7° |
| C11 | C10 | O4 | H4 | 120.5° | 120.5° |
| C11 | C10 | C9 | H3 | 169.2° | 58.0° |
| C10 | C11 | C12 | H6 | 59.9° | 140.7° |
| C10 | C11 | O3 | H7 | 69.0° | 57.6° |
| C11 | C10 | O4 | H8 | 180.0° | 178.9° |
| O1 | C | O | C1 | 5.3° | 27.5° |
| O1 | C | O | H11 | 119.6° | 118.5° |
| O1 | C | O | H12 | 119.6° | 118.6° |
| O1 | C | H11 | H12 | 121.2° | 122.8° |
| C5 | C7 | C8 | C12 | 176.7° | 179.8° |
| C5 | C7 | C8 | C9 | 179.4° | 177.6° |
| C7 | C5 | C6 | C1 | 177.4° | 179.2° |
| C7 | C5 | C6 | H1 | 2.6° | 0.4° |
| C5 | C7 | C8 | H2 | 0.5° | 2.5° |
| C5 | C7 | C12 | H6 | 84.0° | 70.6° |
| C6 | C5 | C7 | C8 | 19.8° | 27.7° |
| C5 | C6 | C1 | H1 | 180.0° | 179.7° |
| C5 | C6 | C1 | O | 174.0° | 179.7° |
| C6 | C5 | C7 | C12 | 157.1° | 152.5° |
| C7 | C8 | C9 | H2 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 14.9° | 32.7° |
| C7 | C8 | C9 | H3 | 133.7° | 86.9° |
| C8 | C7 | C12 | H6 | 92.9° | 109.6° |
| C9 | C8 | C7 | C12 | 2.8° | 2.2° |
| C8 | C9 | C10 | H3 | 119.0° | 119.6° |
| C8 | C9 | C10 | O4 | 67.6° | 178.7° |
| C8 | C9 | C10 | H4 | 170.3° | 58.1° |
| C8 | C9 | O5 | H9 | 180.0° | 60.1° |
| C6 | C1 | O | C | 172.6° | 162.8° |
| O | C1 | C6 | H1 | 6.0° | 0.1° |
| C1 | O | C | H11 | 114.3° | 145.9° |
| C1 | O | C | H12 | 124.9° | 91.1° |
| C12 | C7 | C8 | H2 | 177.2° | 177.7° |
| C7 | C12 | C11 | H5 | 63.4° | 144.5° |
| C7 | C12 | N | H13 | 151.3° | 146.1° |
| C9 | C10 | O4 | H4 | 121.1° | 120.6° |
| C10 | C9 | C8 | H2 | 165.1° | 147.4° |
| C9 | C10 | C11 | H5 | 48.1° | 179.0° |
| C9 | C10 | O4 | H8 | 61.7° | 60.1° |
| C10 | C9 | O5 | H9 | 60.7° | 178.3° |
| O | C | H11 | H12 | 121.2° | 123.0° |
| O4 | C10 | C9 | H3 | 51.4° | 61.7° |
| O4 | C10 | C11 | H5 | 166.6° | 61.3° |
| H2 | C8 | C9 | H3 | 46.3° | 93.0° |
| H3 | C9 | C10 | H4 | 70.7° | 177.7° |
| H3 | C9 | O5 | H9 | 58.0° | 60.8° |
| H4 | C10 | C11 | H5 | 71.9° | 59.3° |
| H4 | C10 | O4 | H8 | 59.4° | 60.5° |
| H5 | C11 | C12 | H6 | 178.3° | 98.7° |
| H5 | C11 | O3 | H7 | 57.8° | 61.2° |
| H6 | C12 | N | H13 | 88.6° | 99.6° |
