KMF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.50Å | |
| O1 | C1 | doub | 1.21Å | 1.22Å | |
| C1 | N | sing | 1.35Å | 1.36Å | |
| N | C18 | sing | 1.47Å | 1.47Å | |
| N | C2 | sing | 1.47Å | 1.47Å | |
| C18 | C17 | sing | 1.53Å | 1.52Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C13 | C14 | doub | 1.39Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.36Å | 1.36Å | Aromatic |
| C14 | C15 | sing | 1.36Å | 1.37Å | Aromatic |
| C12 | C11 | doub | 1.41Å | 1.41Å | Aromatic |
| C17 | N1 | sing | 1.47Å | 1.47Å | |
| C3 | N1 | sing | 1.47Å | 1.47Å | |
| C15 | C16 | doub | 1.40Å | 1.42Å | Aromatic |
| N1 | C4 | sing | 1.47Å | 1.47Å | |
| C11 | C16 | sing | 1.42Å | 1.43Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.41Å | Aromatic |
| C16 | C7 | sing | 1.46Å | 1.43Å | Aromatic |
| C10 | C9 | doub | 1.36Å | 1.36Å | Aromatic |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C7 | C6 | sing | 1.47Å | 1.50Å | |
| C7 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
| N2 | C6 | sing | 1.35Å | 1.34Å | |
| N2 | C5 | sing | 1.47Å | 1.46Å | |
| C6 | O | doub | 1.22Å | 1.23Å | |
| C9 | C8 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| N2 | H12 | sing | 0.97Å | 1.00Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.08Å | 1.08Å | |
| C12 | H18 | sing | 1.08Å | 1.08Å | |
| C14 | H19 | sing | 1.08Å | 1.08Å | |
| C | H20 | sing | 1.09Å | 1.10Å | |
| C | H21 | sing | 1.09Å | 1.10Å | |
| C | H22 | sing | 1.09Å | 1.10Å | |
| C3 | H23 | sing | 1.09Å | 1.10Å | |
| C3 | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | O1 | 120.9° | 120.0° |
| C | C1 | N | 118.4° | 120.0° |
| C1 | C | H20 | 109.5° | 109.5° |
| C1 | C | H21 | 109.5° | 109.5° |
| C1 | C | H22 | 109.5° | 109.5° |
| O1 | C1 | N | 120.6° | 120.0° |
| C1 | N | C18 | 125.3° | 120.8° |
| C1 | N | C2 | 119.5° | 120.9° |
| C18 | N | C2 | 115.2° | 118.3° |
| N | C18 | C17 | 110.3° | 108.5° |
| N | C18 | H13 | 109.3° | 109.7° |
| N | C18 | H14 | 109.3° | 109.7° |
| N | C2 | C3 | 110.3° | 108.6° |
| N | C2 | H15 | 109.3° | 109.7° |
| N | C2 | H16 | 109.3° | 109.6° |
| C18 | C17 | N1 | 110.1° | 109.4° |
| C18 | C17 | H10 | 109.3° | 109.4° |
| C18 | C17 | H11 | 109.3° | 109.5° |
| C17 | C18 | H13 | 109.2° | 109.6° |
| C17 | C18 | H14 | 109.2° | 109.6° |
| C2 | C3 | N1 | 109.7° | 109.4° |
| C3 | C2 | H15 | 109.3° | 109.7° |
| C3 | C2 | H16 | 109.3° | 109.6° |
| C2 | C3 | H23 | 109.4° | 109.5° |
| C2 | C3 | H24 | 109.4° | 109.5° |
| C14 | C13 | C12 | 120.6° | 121.0° |
| C13 | C14 | C15 | 120.7° | 120.9° |
| C14 | C13 | H8 | 119.7° | 119.5° |
| C13 | C14 | H19 | 119.6° | 119.6° |
| C13 | C12 | C11 | 120.7° | 119.6° |
| C12 | C13 | H8 | 119.7° | 119.5° |
| C13 | C12 | H18 | 119.6° | 120.2° |
| C14 | C15 | C16 | 121.1° | 119.6° |
| C14 | C15 | H9 | 119.4° | 120.2° |
| C15 | C14 | H19 | 119.7° | 119.5° |
| C12 | C11 | C16 | 119.0° | 119.2° |
| C12 | C11 | C10 | 121.9° | 121.3° |
| C11 | C12 | H18 | 119.6° | 120.2° |
| C17 | N1 | C3 | 109.2° | 111.3° |
| C17 | N1 | C4 | 112.3° | 111.0° |
| N1 | C17 | H10 | 109.3° | 109.6° |
| N1 | C17 | H11 | 109.3° | 109.5° |
| C3 | N1 | C4 | 112.1° | 111.0° |
| N1 | C3 | H23 | 109.4° | 109.5° |
| N1 | C3 | H24 | 109.4° | 109.5° |
| C15 | C16 | C11 | 117.8° | 119.6° |
| C15 | C16 | C7 | 123.8° | 121.5° |
| C16 | C15 | H9 | 119.4° | 120.2° |
| N1 | C4 | C5 | 112.7° | 109.4° |
| N1 | C4 | H2 | 108.7° | 109.5° |
| N1 | C4 | H3 | 108.6° | 109.5° |
| C16 | C11 | C10 | 119.0° | 119.4° |
| C11 | C16 | C7 | 118.3° | 118.9° |
| C11 | C10 | C9 | 120.8° | 120.7° |
| C11 | C10 | H7 | 119.6° | 119.7° |
| C16 | C7 | C6 | 121.8° | 120.7° |
| C16 | C7 | C8 | 119.8° | 118.6° |
| C10 | C9 | C8 | 121.0° | 121.8° |
| C9 | C10 | H7 | 119.6° | 119.6° |
| C10 | C9 | H17 | 119.5° | 119.1° |
| C4 | C5 | N2 | 111.9° | 109.4° |
| C5 | C4 | H2 | 108.7° | 109.4° |
| C5 | C4 | H3 | 108.7° | 109.5° |
| C4 | C5 | H4 | 108.8° | 109.5° |
| C4 | C5 | H5 | 108.8° | 109.5° |
| C6 | C7 | C8 | 118.4° | 120.7° |
| C7 | C6 | N2 | 115.5° | 120.0° |
| C7 | C6 | O | 121.8° | 120.0° |
| C7 | C8 | C9 | 121.0° | 120.6° |
| C7 | C8 | H6 | 119.5° | 119.7° |
| C6 | N2 | C5 | 122.6° | 119.9° |
| N2 | C6 | O | 122.7° | 120.0° |
| C6 | N2 | H12 | 118.7° | 120.0° |
| N2 | C5 | H4 | 108.9° | 109.5° |
| N2 | C5 | H5 | 108.9° | 109.5° |
| C5 | N2 | H12 | 118.7° | 120.0° |
| C9 | C8 | H6 | 119.5° | 119.7° |
| C8 | C9 | H17 | 119.5° | 119.1° |
| H2 | C4 | H3 | 109.5° | 109.5° |
| H4 | C5 | H5 | 109.5° | 109.5° |
| H10 | C17 | H11 | 109.5° | 109.5° |
| H13 | C18 | H14 | 109.5° | 109.7° |
| H15 | C2 | H16 | 109.5° | 109.8° |
| H20 | C | H21 | 109.5° | 109.5° |
| H20 | C | H22 | 109.5° | 109.4° |
| H21 | C | H22 | 109.4° | 109.5° |
| H23 | C3 | H24 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | O1 | N | 177.2° | 180.0° |
| C | C1 | N | C18 | 20.2° | 180.0° |
| C | C1 | N | C2 | 158.1° | 0.0° |
| C1 | C | H20 | H21 | 120.0° | 120.0° |
| C1 | C | H20 | H22 | 120.0° | 120.0° |
| C1 | C | H21 | H22 | 120.0° | 120.0° |
| O1 | C1 | N | C18 | 162.5° | 0.0° |
| O1 | C1 | N | C2 | 19.2° | 180.0° |
| O1 | C1 | C | H20 | 0.0° | 120.0° |
| O1 | C1 | C | H21 | 120.0° | 0.0° |
| O1 | C1 | C | H22 | 120.0° | 120.0° |
| C1 | N | C18 | C2 | 178.4° | 180.0° |
| C1 | N | C18 | C17 | 132.1° | 128.9° |
| C1 | N | C2 | C3 | 131.0° | 128.9° |
| C1 | N | C18 | H13 | 107.8° | 9.1° |
| C1 | N | C18 | H14 | 12.0° | 111.5° |
| C1 | N | C2 | H15 | 10.8° | 9.1° |
| C1 | N | C2 | H16 | 108.9° | 111.5° |
| N | C1 | C | H20 | 177.3° | 59.9° |
| N | C1 | C | H21 | 62.7° | 180.0° |
| N | C1 | C | H22 | 57.3° | 60.0° |
| N | C18 | C17 | H13 | 120.1° | 119.8° |
| N | C18 | C17 | H14 | 120.1° | 119.7° |
| C18 | N | C2 | C3 | 50.6° | 51.1° |
| N | C18 | C17 | N1 | 54.4° | 53.8° |
| N | C18 | C17 | H10 | 174.4° | 66.2° |
| N | C18 | C17 | H11 | 65.8° | 173.8° |
| N | C18 | H13 | H14 | 119.7° | 120.5° |
| C18 | N | C2 | H15 | 170.7° | 170.9° |
| C18 | N | C2 | H16 | 69.5° | 68.5° |
| C2 | N | C18 | C17 | 49.6° | 51.1° |
| N | C2 | C3 | H15 | 120.1° | 119.8° |
| N | C2 | C3 | H16 | 120.1° | 119.7° |
| N | C2 | C3 | N1 | 56.3° | 53.8° |
| C2 | N | C18 | H13 | 70.5° | 170.9° |
| C2 | N | C18 | H14 | 169.7° | 68.5° |
| N | C2 | H15 | H16 | 119.6° | 120.5° |
| N | C2 | C3 | H23 | 63.8° | 173.8° |
| N | C2 | C3 | H24 | 176.3° | 66.2° |
| C18 | C17 | N1 | H10 | 120.1° | 119.9° |
| C18 | C17 | N1 | H11 | 120.1° | 120.0° |
| C18 | C17 | N1 | C3 | 62.4° | 63.1° |
| C18 | C17 | N1 | C4 | 172.5° | 172.8° |
| C18 | C17 | H10 | H11 | 119.7° | 120.0° |
| C17 | C18 | H13 | H14 | 119.6° | 120.4° |
| C2 | C3 | N1 | C17 | 63.3° | 63.0° |
| C2 | C3 | N1 | H23 | 120.0° | 120.0° |
| C2 | C3 | N1 | H24 | 120.0° | 119.9° |
| C2 | C3 | N1 | C4 | 171.5° | 172.8° |
| C3 | C2 | H15 | H16 | 119.6° | 120.4° |
| C2 | C3 | H23 | H24 | 119.9° | 120.0° |
| C14 | C13 | C12 | H8 | 180.0° | 180.0° |
| C13 | C14 | C15 | H19 | 180.0° | 179.9° |
| C14 | C13 | C12 | C11 | 0.9° | 0.0° |
| C13 | C14 | C15 | C16 | 1.1° | 0.0° |
| C13 | C14 | C15 | H9 | 178.9° | 180.0° |
| C14 | C13 | C12 | H18 | 179.1° | 180.0° |
| C12 | C13 | C14 | C15 | 0.1° | 0.1° |
| C13 | C12 | C11 | H18 | 180.0° | 179.9° |
| C13 | C12 | C11 | C16 | 0.9° | 0.0° |
| C13 | C12 | C11 | C10 | 176.4° | 180.0° |
| C12 | C13 | C14 | H19 | 179.9° | 180.0° |
| C14 | C15 | C16 | H9 | 180.0° | 180.0° |
| C14 | C15 | C16 | C11 | 1.0° | 0.0° |
| C14 | C15 | C16 | C7 | 176.2° | 179.9° |
| C15 | C14 | C13 | H8 | 179.9° | 180.0° |
| C12 | C11 | C16 | C15 | 0.0° | 0.0° |
| C12 | C11 | C16 | C10 | 177.5° | 180.0° |
| C12 | C11 | C16 | C7 | 177.4° | 180.0° |
| C12 | C11 | C10 | C9 | 177.0° | 179.8° |
| C12 | C11 | C10 | H7 | 3.0° | 0.1° |
| C11 | C12 | C13 | H8 | 179.1° | 180.0° |
| C17 | N1 | C3 | C4 | 125.2° | 124.1° |
| C17 | N1 | C4 | C5 | 128.5° | 170.0° |
| C17 | N1 | C4 | H2 | 8.0° | 50.0° |
| C17 | N1 | C4 | H3 | 111.0° | 70.0° |
| N1 | C17 | H10 | H11 | 119.7° | 120.1° |
| N1 | C17 | C18 | H13 | 65.7° | 173.6° |
| N1 | C17 | C18 | H14 | 174.5° | 65.9° |
| C17 | N1 | C3 | H23 | 56.8° | 176.9° |
| C17 | N1 | C3 | H24 | 176.7° | 56.9° |
| C3 | N1 | C4 | C5 | 108.0° | 65.7° |
| C3 | N1 | C4 | H2 | 131.5° | 174.4° |
| C3 | N1 | C4 | H3 | 12.4° | 54.3° |
| C3 | N1 | C17 | H10 | 177.5° | 56.9° |
| C3 | N1 | C17 | H11 | 57.7° | 177.0° |
| N1 | C3 | C2 | H15 | 176.4° | 173.6° |
| N1 | C3 | C2 | H16 | 63.9° | 65.9° |
| N1 | C3 | H23 | H24 | 119.9° | 120.0° |
| C15 | C16 | C11 | C7 | 177.4° | 179.9° |
| C15 | C16 | C11 | C10 | 177.5° | 180.0° |
| C15 | C16 | C7 | C6 | 1.0° | 0.1° |
| C15 | C16 | C7 | C8 | 177.3° | 179.8° |
| C16 | C15 | C14 | H19 | 178.9° | 180.0° |
| N1 | C4 | C5 | H2 | 120.5° | 120.0° |
| N1 | C4 | C5 | H3 | 120.5° | 120.0° |
| N1 | C4 | C5 | N2 | 44.0° | 180.0° |
| N1 | C4 | H2 | H3 | 118.5° | 120.1° |
| N1 | C4 | C5 | H4 | 164.4° | 60.0° |
| N1 | C4 | C5 | H5 | 76.4° | 60.0° |
| C4 | N1 | C17 | H10 | 52.4° | 67.3° |
| C4 | N1 | C17 | H11 | 67.4° | 52.8° |
| C4 | N1 | C3 | H23 | 68.5° | 52.8° |
| C4 | N1 | C3 | H24 | 51.5° | 67.3° |
| C16 | C11 | C10 | C9 | 0.4° | 0.2° |
| C11 | C16 | C7 | C6 | 178.2° | 180.0° |
| C11 | C16 | C7 | C8 | 0.1° | 0.3° |
| C16 | C11 | C10 | H7 | 179.6° | 179.9° |
| C11 | C16 | C15 | H9 | 179.0° | 180.0° |
| C16 | C11 | C12 | H18 | 179.0° | 179.9° |
| C10 | C11 | C16 | C7 | 0.1° | 0.0° |
| C11 | C10 | C9 | H7 | 180.0° | 179.7° |
| C11 | C10 | C9 | C8 | 0.7° | 0.3° |
| C11 | C10 | C9 | H17 | 179.3° | 180.0° |
| C10 | C11 | C12 | H18 | 3.6° | 0.1° |
| C16 | C7 | C6 | C8 | 178.3° | 179.7° |
| C16 | C7 | C6 | N2 | 91.8° | 174.0° |
| C16 | C7 | C6 | O | 89.3° | 6.1° |
| C16 | C7 | C8 | C9 | 0.4° | 0.2° |
| C16 | C7 | C8 | H6 | 179.6° | 179.8° |
| C7 | C16 | C15 | H9 | 3.8° | 0.0° |
| C10 | C9 | C8 | C7 | 0.7° | 0.0° |
| C10 | C9 | C8 | H17 | 180.0° | 179.8° |
| C10 | C9 | C8 | H6 | 179.3° | 180.0° |
| C4 | C5 | N2 | C6 | 82.6° | 180.0° |
| C4 | C5 | N2 | H4 | 120.4° | 120.0° |
| C4 | C5 | N2 | H5 | 120.4° | 120.0° |
| C5 | C4 | H2 | H3 | 118.6° | 120.0° |
| C4 | C5 | H4 | H5 | 118.8° | 120.0° |
| C4 | C5 | N2 | H12 | 97.5° | 0.1° |
| C7 | C6 | N2 | O | 179.0° | 179.9° |
| C7 | C6 | N2 | C5 | 176.5° | 180.0° |
| C6 | C7 | C8 | C9 | 178.0° | 180.0° |
| C6 | C7 | C8 | H6 | 2.0° | 0.1° |
| C7 | C6 | N2 | H12 | 3.5° | 0.1° |
| C8 | C7 | C6 | N2 | 86.5° | 5.8° |
| C8 | C7 | C6 | O | 92.4° | 174.2° |
| C7 | C8 | C9 | H6 | 180.0° | 180.0° |
| C7 | C8 | C9 | H17 | 179.3° | 179.8° |
| C6 | N2 | C5 | H12 | 180.0° | 179.9° |
| C6 | N2 | C5 | H4 | 37.8° | 60.0° |
| C6 | N2 | C5 | H5 | 157.1° | 60.1° |
| C5 | N2 | C6 | O | 2.5° | 0.1° |
| N2 | C5 | C4 | H2 | 76.5° | 60.0° |
| N2 | C5 | C4 | H3 | 164.4° | 60.0° |
| N2 | C5 | H4 | H5 | 118.9° | 120.0° |
| O | C6 | N2 | H12 | 177.5° | 180.0° |
| C8 | C9 | C10 | H7 | 179.3° | 179.9° |
| H2 | C4 | C5 | H4 | 43.9° | 180.0° |
| H2 | C4 | C5 | H5 | 163.1° | 60.0° |
| H3 | C4 | C5 | H4 | 75.2° | 60.0° |
| H3 | C4 | C5 | H5 | 44.1° | 180.0° |
| H4 | C5 | N2 | H12 | 142.2° | 119.9° |
| H5 | C5 | N2 | H12 | 22.9° | 120.0° |
| H6 | C8 | C9 | H17 | 0.7° | 0.2° |
| H7 | C10 | C9 | H17 | 0.7° | 0.3° |
| H8 | C13 | C12 | H18 | 0.9° | 0.1° |
| H8 | C13 | C14 | H19 | 0.1° | 0.1° |
| H9 | C15 | C14 | H19 | 1.1° | 0.1° |
| H10 | C17 | C18 | H13 | 54.3° | 53.6° |
| H10 | C17 | C18 | H14 | 65.4° | 174.1° |
| H11 | C17 | C18 | H13 | 174.1° | 66.4° |
| H11 | C17 | C18 | H14 | 54.4° | 54.1° |
| H15 | C2 | C3 | H23 | 56.4° | 66.4° |
| H15 | C2 | C3 | H24 | 63.6° | 53.6° |
| H16 | C2 | C3 | H23 | 176.1° | 54.1° |
| H16 | C2 | C3 | H24 | 56.2° | 174.2° |
| H20 | C | H21 | H22 | 120.0° | 120.0° |
