MEK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | O2 | sing | 1.42Å | 1.34Å | |
| N1 | C13 | sing | 1.35Å | 1.30Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | I1 | sing | 2.10Å | 2.09Å | |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | C6 | sing | 1.39Å | 1.36Å | Aromatic |
| C6 | F1 | sing | 1.35Å | 1.31Å | |
| C8 | C7 | doub | 1.40Å | 1.36Å | Aromatic |
| C7 | C13 | sing | 1.47Å | 1.47Å | |
| C7 | C12 | sing | 1.40Å | 1.37Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.36Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | C10 | doub | 1.39Å | 1.35Å | Aromatic |
| F3 | C10 | sing | 1.35Å | 1.31Å | |
| C10 | C11 | sing | 1.38Å | 1.36Å | Aromatic |
| C13 | O1 | doub | 1.22Å | 1.18Å | |
| C14 | C15 | sing | 1.53Å | 1.51Å | |
| C15 | O3 | sing | 1.43Å | 1.42Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C18 | C17 | sing | 1.53Å | 1.50Å | |
| C17 | O4 | sing | 1.43Å | 1.40Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C16 | C9 | sing | 1.51Å | 1.49Å | |
| O4 | C16 | sing | 1.43Å | 1.39Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| O5 | C18 | sing | 1.43Å | 1.41Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å | |
| C11 | C12 | doub | 1.39Å | 1.37Å | Aromatic |
| C11 | F2 | sing | 1.35Å | 1.31Å | |
| C12 | N2 | sing | 1.39Å | 1.34Å | |
| N2 | C1 | sing | 1.40Å | 1.34Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C2 | C1 | doub | 1.39Å | 1.37Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.37Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C14 | O2 | sing | 1.43Å | 1.42Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | N1 | C13 | 118.5° | 120.0° |
| O2 | N1 | HN1 | 120.7° | 120.0° |
| N1 | O2 | C14 | 123.0° | 114.0° |
| C13 | N1 | HN1 | 120.8° | 120.1° |
| N1 | C13 | C7 | 120.0° | 120.0° |
| N1 | C13 | O1 | 120.5° | 120.0° |
| C3 | C4 | I1 | 121.3° | 119.9° |
| C3 | C4 | C5 | 116.2° | 120.2° |
| C4 | C3 | C2 | 121.8° | 120.1° |
| C4 | C3 | H3 | 119.1° | 120.0° |
| I1 | C4 | C5 | 122.5° | 119.9° |
| C4 | C5 | C6 | 121.5° | 120.0° |
| C4 | C5 | H5 | 119.3° | 120.0° |
| C6 | C5 | H5 | 119.3° | 120.1° |
| C5 | C6 | C1 | 121.2° | 119.9° |
| C5 | C6 | F1 | 120.4° | 120.0° |
| C1 | C6 | F1 | 118.4° | 120.0° |
| C6 | C1 | N2 | 118.3° | 120.1° |
| C6 | C1 | C2 | 118.2° | 119.8° |
| C8 | C7 | C13 | 116.4° | 120.2° |
| C8 | C7 | C12 | 120.9° | 119.7° |
| C7 | C8 | C9 | 119.9° | 120.0° |
| C7 | C8 | H8 | 120.0° | 120.0° |
| C13 | C7 | C12 | 122.6° | 120.2° |
| C7 | C13 | O1 | 119.4° | 120.0° |
| C7 | C12 | C11 | 118.3° | 119.7° |
| C7 | C12 | N2 | 117.7° | 120.2° |
| C9 | C8 | H8 | 120.1° | 120.0° |
| C8 | C9 | C10 | 119.9° | 120.4° |
| C8 | C9 | C16 | 120.8° | 119.8° |
| C9 | C10 | F3 | 117.3° | 119.8° |
| C9 | C10 | C11 | 120.6° | 120.3° |
| C10 | C9 | C16 | 119.3° | 119.8° |
| F3 | C10 | C11 | 122.1° | 119.8° |
| C10 | C11 | C12 | 120.4° | 120.0° |
| C10 | C11 | F2 | 118.4° | 120.0° |
| C14 | C15 | O3 | 109.9° | 109.5° |
| C14 | C15 | H15 | 109.3° | 109.5° |
| C14 | C15 | H15A | 109.3° | 109.4° |
| C15 | C14 | O2 | 108.6° | 109.5° |
| C15 | C14 | H14 | 109.8° | 109.4° |
| C15 | C14 | H14A | 109.9° | 109.4° |
| O3 | C15 | H15 | 109.3° | 109.5° |
| O3 | C15 | H15A | 109.2° | 109.4° |
| C15 | O3 | HO3 | 109.5° | 114.0° |
| H15 | C15 | H15A | 109.8° | 109.5° |
| C18 | C17 | O4 | 107.4° | 109.5° |
| C18 | C17 | H17 | 110.2° | 109.5° |
| C18 | C17 | H17A | 110.6° | 109.5° |
| C17 | C18 | O5 | 107.2° | 109.5° |
| C17 | C18 | H18 | 110.2° | 109.5° |
| C17 | C18 | H18A | 110.7° | 109.5° |
| O4 | C17 | H17 | 110.2° | 109.4° |
| O4 | C17 | H17A | 110.6° | 109.5° |
| C17 | O4 | C16 | 107.1° | 114.0° |
| H17 | C17 | H17A | 107.9° | 109.5° |
| C9 | C16 | O4 | 111.3° | 109.5° |
| C9 | C16 | H16 | 108.9° | 109.5° |
| C9 | C16 | H16A | 108.5° | 109.4° |
| O4 | C16 | H16 | 108.8° | 109.5° |
| O4 | C16 | H16A | 108.4° | 109.5° |
| H16 | C16 | H16A | 110.9° | 109.5° |
| O5 | C18 | H18 | 110.2° | 109.5° |
| O5 | C18 | H18A | 110.7° | 109.5° |
| C18 | O5 | HO5 | 109.5° | 114.0° |
| H18 | C18 | H18A | 107.7° | 109.4° |
| C12 | C11 | F2 | 121.3° | 120.0° |
| C11 | C12 | N2 | 124.0° | 120.2° |
| C12 | N2 | C1 | 129.1° | 120.0° |
| C12 | N2 | HN2 | 115.5° | 119.9° |
| C1 | N2 | HN2 | 115.4° | 120.0° |
| N2 | C1 | C2 | 123.5° | 120.1° |
| C1 | C2 | C3 | 121.1° | 120.0° |
| C1 | C2 | H2 | 119.5° | 120.0° |
| C3 | C2 | H2 | 119.4° | 120.0° |
| C2 | C3 | H3 | 119.1° | 119.9° |
| O2 | C14 | H14 | 109.7° | 109.5° |
| O2 | C14 | H14A | 110.0° | 109.5° |
| H14 | C14 | H14A | 108.8° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | N1 | C13 | HN1 | 180.0° | 179.8° |
| O2 | N1 | C13 | C7 | 178.9° | 180.0° |
| O2 | N1 | C13 | O1 | 2.8° | 0.0° |
| N1 | O2 | C14 | C15 | 139.7° | 180.0° |
| N1 | O2 | C14 | H14 | 19.6° | 60.0° |
| N1 | O2 | C14 | H14A | 100.0° | 60.0° |
| N1 | C13 | C7 | C8 | 33.1° | 5.7° |
| N1 | C13 | C7 | O1 | 176.2° | 180.0° |
| N1 | C13 | C7 | C12 | 148.2° | 174.5° |
| C13 | N1 | O2 | C14 | 125.4° | 180.0° |
| HN1 | N1 | C13 | C7 | 1.1° | 0.3° |
| HN1 | N1 | C13 | O1 | 177.2° | 179.7° |
| HN1 | N1 | O2 | C14 | 54.6° | 0.2° |
| C3 | C4 | I1 | C5 | 179.3° | 179.9° |
| C3 | C4 | C5 | C6 | 0.1° | 0.1° |
| C3 | C4 | C5 | H5 | 179.9° | 179.7° |
| C4 | C3 | C2 | C1 | 0.5° | 0.4° |
| C4 | C3 | C2 | H3 | 180.0° | 179.6° |
| C4 | C3 | C2 | H2 | 179.5° | 179.8° |
| I1 | C4 | C5 | C6 | 179.4° | 180.0° |
| I1 | C4 | C5 | H5 | 0.6° | 0.1° |
| I1 | C4 | C3 | C2 | 179.8° | 179.8° |
| I1 | C4 | C3 | H3 | 0.2° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 0.2° | 0.1° |
| C4 | C5 | C6 | F1 | 179.4° | 180.0° |
| C5 | C4 | C3 | C2 | 0.4° | 0.4° |
| C5 | C4 | C3 | H3 | 179.5° | 180.0° |
| C5 | C6 | C1 | F1 | 179.2° | 179.9° |
| C5 | C6 | C1 | N2 | 179.9° | 180.0° |
| C5 | C6 | C1 | C2 | 0.2° | 0.1° |
| H5 | C5 | C6 | C1 | 179.8° | 180.0° |
| H5 | C5 | C6 | F1 | 0.5° | 0.2° |
| C6 | C1 | N2 | C12 | 178.3° | 174.3° |
| C6 | C1 | N2 | C2 | 179.9° | 179.9° |
| C6 | C1 | N2 | HN2 | 1.7° | 5.6° |
| C6 | C1 | C2 | C3 | 0.1° | 0.2° |
| C6 | C1 | C2 | H2 | 179.9° | 180.0° |
| F1 | C6 | C1 | N2 | 0.6° | 0.2° |
| F1 | C6 | C1 | C2 | 179.4° | 180.0° |
| C8 | C7 | C13 | C12 | 178.7° | 179.7° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.7° | 0.1° |
| C8 | C7 | C13 | O1 | 143.1° | 174.3° |
| C7 | C8 | C9 | C16 | 179.7° | 180.0° |
| C8 | C7 | C12 | C11 | 0.8° | 0.3° |
| C8 | C7 | C12 | N2 | 179.3° | 179.8° |
| C13 | C7 | C8 | C9 | 178.9° | 180.0° |
| C13 | C7 | C8 | H8 | 1.1° | 0.0° |
| C13 | C7 | C12 | C11 | 177.8° | 180.0° |
| C13 | C7 | C12 | N2 | 0.7° | 0.1° |
| C12 | C7 | C8 | C9 | 0.2° | 0.2° |
| C12 | C7 | C8 | H8 | 179.9° | 179.7° |
| C7 | C12 | C11 | C10 | 1.3° | 0.0° |
| C12 | C7 | C13 | O1 | 35.6° | 5.4° |
| C7 | C12 | C11 | N2 | 178.4° | 179.9° |
| C7 | C12 | C11 | F2 | 179.5° | 179.9° |
| C7 | C12 | N2 | C1 | 135.1° | 84.4° |
| C7 | C12 | N2 | HN2 | 44.9° | 95.7° |
| C8 | C9 | C10 | C16 | 179.1° | 179.9° |
| C8 | C9 | C10 | F3 | 179.9° | 180.0° |
| C8 | C9 | C10 | C11 | 0.2° | 0.3° |
| C8 | C9 | C16 | O4 | 39.4° | 0.0° |
| C8 | C9 | C16 | H16 | 159.4° | 119.9° |
| C8 | C9 | C16 | H16A | 79.8° | 120.0° |
| H8 | C8 | C9 | C10 | 179.4° | 180.0° |
| H8 | C8 | C9 | C16 | 0.3° | 0.0° |
| C9 | C10 | F3 | C11 | 179.8° | 179.7° |
| C10 | C9 | C16 | O4 | 141.5° | 180.0° |
| C10 | C9 | C16 | H16 | 21.5° | 60.0° |
| C10 | C9 | C16 | H16A | 99.3° | 60.0° |
| C9 | C10 | C11 | C12 | 0.8° | 0.3° |
| C9 | C10 | C11 | F2 | 180.0° | 179.8° |
| F3 | C10 | C9 | C16 | 1.0° | 0.1° |
| F3 | C10 | C11 | C12 | 178.9° | 179.9° |
| F3 | C10 | C11 | F2 | 0.3° | 0.1° |
| C11 | C10 | C9 | C16 | 179.2° | 179.8° |
| C10 | C11 | C12 | F2 | 179.1° | 180.0° |
| C10 | C11 | C12 | N2 | 179.7° | 179.9° |
| C14 | C15 | O3 | H15 | 120.0° | 120.1° |
| C14 | C15 | O3 | H15A | 119.8° | 119.9° |
| C14 | C15 | H15 | H15A | 119.8° | 120.0° |
| C15 | C14 | O2 | H14 | 120.0° | 120.0° |
| C15 | C14 | O2 | H14A | 120.3° | 120.0° |
| C15 | C14 | H14 | H14A | 120.3° | 119.9° |
| C14 | C15 | O3 | HO3 | 142.2° | 180.0° |
| O3 | C15 | H15 | H15A | 119.8° | 120.0° |
| O3 | C15 | C14 | O2 | 67.7° | 64.9° |
| O3 | C15 | C14 | H14 | 52.3° | 175.0° |
| O3 | C15 | C14 | H14A | 172.0° | 55.1° |
| H15 | C15 | C14 | O2 | 52.3° | 175.0° |
| H15 | C15 | C14 | H14 | 172.3° | 55.0° |
| H15 | C15 | C14 | H14A | 68.0° | 65.0° |
| H15 | C15 | O3 | HO3 | 22.2° | 59.9° |
| H15A | C15 | C14 | O2 | 172.5° | 55.0° |
| H15A | C15 | C14 | H14 | 67.5° | 65.1° |
| H15A | C15 | C14 | H14A | 52.1° | 175.0° |
| H15A | C15 | O3 | HO3 | 98.0° | 60.1° |
| C18 | C17 | O4 | H17 | 120.0° | 120.0° |
| C18 | C17 | O4 | H17A | 120.8° | 120.1° |
| C18 | C17 | H17 | H17A | 120.8° | 120.1° |
| C18 | C17 | O4 | C16 | 169.5° | 180.0° |
| C17 | C18 | O5 | H18 | 120.0° | 120.1° |
| C17 | C18 | O5 | H18A | 120.9° | 120.0° |
| C17 | C18 | H18 | H18A | 120.9° | 120.0° |
| C17 | C18 | O5 | HO5 | 16.9° | 180.0° |
| O4 | C17 | H17 | H17A | 120.8° | 120.0° |
| C17 | O4 | C16 | C9 | 81.3° | 180.0° |
| C17 | O4 | C16 | H16 | 38.7° | 60.0° |
| C17 | O4 | C16 | H16A | 159.5° | 60.0° |
| O4 | C17 | C18 | O5 | 66.1° | 65.0° |
| O4 | C17 | C18 | H18 | 53.9° | 175.0° |
| O4 | C17 | C18 | H18A | 173.0° | 55.0° |
| H17 | C17 | O4 | C16 | 70.5° | 60.0° |
| H17 | C17 | C18 | O5 | 53.9° | 55.0° |
| H17 | C17 | C18 | H18 | 173.9° | 65.1° |
| H17 | C17 | C18 | H18A | 67.0° | 175.0° |
| H17A | C17 | O4 | C16 | 48.7° | 60.0° |
| H17A | C17 | C18 | O5 | 173.1° | 175.0° |
| H17A | C17 | C18 | H18 | 66.9° | 55.0° |
| H17A | C17 | C18 | H18A | 52.2° | 65.0° |
| C9 | C16 | O4 | H16 | 120.0° | 120.0° |
| C9 | C16 | O4 | H16A | 119.2° | 120.0° |
| C9 | C16 | H16 | H16A | 119.3° | 120.0° |
| O4 | C16 | H16 | H16A | 119.2° | 120.1° |
| O5 | C18 | H18 | H18A | 120.9° | 119.9° |
| H18 | C18 | O5 | HO5 | 103.1° | 59.9° |
| H18A | C18 | O5 | HO5 | 137.8° | 60.0° |
| C11 | C12 | N2 | C1 | 46.5° | 95.6° |
| C11 | C12 | N2 | HN2 | 133.5° | 84.3° |
| F2 | C11 | C12 | N2 | 1.2° | 0.0° |
| C12 | N2 | C1 | HN2 | 180.0° | 179.9° |
| C12 | N2 | C1 | C2 | 1.8° | 5.8° |
| N2 | C1 | C2 | C3 | 179.8° | 179.7° |
| N2 | C1 | C2 | H2 | 0.2° | 0.1° |
| HN2 | N2 | C1 | C2 | 178.2° | 174.3° |
| C1 | C2 | C3 | H2 | 180.0° | 179.8° |
| C1 | C2 | C3 | H3 | 179.5° | 180.0° |
| H2 | C2 | C3 | H3 | 0.5° | 0.2° |
| O2 | C14 | H14 | H14A | 120.4° | 120.0° |
