KKF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL03 | C31 | sing | 1.74Å | 1.72Å | |
| C30 | C31 | doub | 1.39Å | 1.38Å | Aromatic |
| C30 | C28 | sing | 1.38Å | 1.40Å | Aromatic |
| C31 | C29 | sing | 1.38Å | 1.38Å | Aromatic |
| C28 | C26 | doub | 1.40Å | 1.41Å | Aromatic |
| C29 | C27 | doub | 1.38Å | 1.40Å | Aromatic |
| C26 | C27 | sing | 1.40Å | 1.41Å | Aromatic |
| C26 | C22 | sing | 1.47Å | 1.52Å | |
| C22 | C19 | doub | 1.35Å | 1.35Å | |
| C19 | C17 | sing | 1.46Å | 1.53Å | |
| C17 | O06 | doub | 1.22Å | 1.24Å | |
| C17 | N07 | sing | 1.35Å | 1.43Å | |
| C14 | N07 | sing | 1.47Å | 1.48Å | |
| C14 | C11 | sing | 1.53Å | 1.54Å | |
| N07 | C13 | sing | 1.47Å | 1.51Å | |
| C11 | C09 | sing | 1.53Å | 1.52Å | |
| C13 | C10 | sing | 1.53Å | 1.55Å | |
| C09 | C12 | sing | 1.54Å | 1.58Å | |
| C09 | C10 | sing | 1.52Å | 1.53Å | |
| C09 | O04 | sing | 1.45Å | 1.43Å | |
| C12 | N08 | sing | 1.47Å | 1.47Å | |
| O04 | C15 | sing | 1.34Å | 1.34Å | |
| C15 | N08 | sing | 1.34Å | 1.36Å | |
| C15 | O05 | doub | 1.22Å | 1.26Å | |
| N08 | C16 | sing | 1.47Å | 1.49Å | |
| CL01 | C23 | sing | 1.74Å | 1.69Å | |
| C20 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C18 | sing | 1.51Å | 1.53Å | |
| C23 | C25 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C25 | CL02 | sing | 1.74Å | 1.69Å | |
| C25 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.08Å | 1.08Å | |
| C20 | H12 | sing | 1.08Å | 1.08Å | |
| C22 | H13 | sing | 1.08Å | 1.08Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C21 | H16 | sing | 1.08Å | 1.08Å | |
| C24 | H17 | sing | 1.08Å | 1.08Å | |
| C27 | H18 | sing | 1.08Å | 1.08Å | |
| C28 | H19 | sing | 1.08Å | 1.08Å | |
| C29 | H20 | sing | 1.08Å | 1.08Å | |
| C30 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL03 | C31 | C30 | 120.7° | 119.8° |
| CL03 | C31 | C29 | 120.4° | 119.8° |
| C31 | C30 | C28 | 119.6° | 120.1° |
| C30 | C31 | C29 | 119.0° | 120.4° |
| C31 | C30 | H21 | 120.2° | 120.0° |
| C30 | C28 | C26 | 124.5° | 119.8° |
| C30 | C28 | H19 | 117.7° | 120.1° |
| C28 | C30 | H21 | 120.2° | 119.9° |
| C31 | C29 | C27 | 119.7° | 120.1° |
| C31 | C29 | H20 | 120.1° | 119.9° |
| C28 | C26 | C27 | 112.7° | 119.7° |
| C28 | C26 | C22 | 124.3° | 120.1° |
| C26 | C28 | H19 | 117.7° | 120.1° |
| C29 | C27 | C26 | 124.5° | 119.8° |
| C29 | C27 | H18 | 117.7° | 120.0° |
| C27 | C29 | H20 | 120.1° | 119.9° |
| C27 | C26 | C22 | 123.0° | 120.1° |
| C26 | C27 | H18 | 117.8° | 120.1° |
| C26 | C22 | C19 | 130.5° | 120.0° |
| C26 | C22 | H13 | 114.7° | 120.0° |
| C22 | C19 | C17 | 132.1° | 120.0° |
| C22 | C19 | H11 | 114.0° | 120.0° |
| C19 | C22 | H13 | 114.8° | 120.0° |
| C19 | C17 | O06 | 118.2° | 120.0° |
| C19 | C17 | N07 | 127.8° | 120.0° |
| C17 | C19 | H11 | 114.0° | 120.0° |
| O06 | C17 | N07 | 114.0° | 120.0° |
| C17 | N07 | C14 | 123.4° | 120.5° |
| C17 | N07 | C13 | 126.3° | 120.7° |
| N07 | C14 | C11 | 115.0° | 108.7° |
| C14 | N07 | C13 | 110.3° | 118.8° |
| N07 | C14 | H7 | 108.0° | 109.6° |
| N07 | C14 | H8 | 108.1° | 109.6° |
| C14 | C11 | C09 | 116.3° | 109.4° |
| C11 | C14 | H7 | 108.1° | 109.6° |
| C11 | C14 | H8 | 108.1° | 109.5° |
| C14 | C11 | H14 | 107.8° | 109.5° |
| C14 | C11 | H15 | 107.7° | 109.5° |
| N07 | C13 | C10 | 116.6° | 108.8° |
| N07 | C13 | H5 | 107.7° | 109.6° |
| N07 | C13 | H6 | 107.6° | 109.7° |
| C11 | C09 | C12 | 117.7° | 110.1° |
| C11 | C09 | C10 | 107.9° | 110.7° |
| C11 | C09 | O04 | 105.4° | 110.6° |
| C09 | C11 | H14 | 107.8° | 109.5° |
| C09 | C11 | H15 | 107.7° | 109.4° |
| C13 | C10 | C09 | 117.1° | 109.4° |
| C13 | C10 | H1 | 107.5° | 109.5° |
| C13 | C10 | H2 | 107.5° | 109.5° |
| C10 | C13 | H5 | 107.6° | 109.6° |
| C10 | C13 | H6 | 107.7° | 109.6° |
| C12 | C09 | C10 | 115.7° | 110.1° |
| C12 | C09 | O04 | 104.1° | 104.4° |
| C09 | C12 | N08 | 98.4° | 103.7° |
| C09 | C12 | H3 | 112.2° | 110.6° |
| C09 | C12 | H4 | 112.2° | 110.8° |
| C10 | C09 | O04 | 104.6° | 110.6° |
| C09 | C10 | H1 | 107.5° | 109.5° |
| C09 | C10 | H2 | 107.5° | 109.5° |
| C09 | O04 | C15 | 107.7° | 109.3° |
| C12 | N08 | C15 | 105.9° | 108.8° |
| C12 | N08 | C16 | 127.5° | 125.6° |
| N08 | C12 | H3 | 112.2° | 110.6° |
| N08 | C12 | H4 | 112.2° | 110.5° |
| O04 | C15 | N08 | 112.9° | 113.8° |
| O04 | C15 | O05 | 115.9° | 123.1° |
| N08 | C15 | O05 | 131.2° | 123.1° |
| C15 | N08 | C16 | 126.5° | 125.5° |
| N08 | C16 | C18 | 113.5° | 109.5° |
| N08 | C16 | H9 | 108.5° | 109.5° |
| N08 | C16 | H10 | 108.5° | 109.4° |
| CL01 | C23 | C20 | 120.4° | 120.0° |
| CL01 | C23 | C25 | 118.0° | 120.0° |
| C23 | C20 | C18 | 122.2° | 120.0° |
| C20 | C23 | C25 | 121.6° | 120.0° |
| C23 | C20 | H12 | 118.9° | 120.0° |
| C20 | C18 | C16 | 121.4° | 120.0° |
| C20 | C18 | C21 | 115.3° | 120.0° |
| C18 | C20 | H12 | 118.9° | 120.0° |
| C16 | C18 | C21 | 123.3° | 120.0° |
| C18 | C16 | H9 | 108.5° | 109.5° |
| C18 | C16 | H10 | 108.5° | 109.5° |
| C23 | C25 | CL02 | 120.8° | 120.0° |
| C23 | C25 | C24 | 117.8° | 120.0° |
| C18 | C21 | C24 | 123.0° | 120.0° |
| C18 | C21 | H16 | 118.5° | 120.0° |
| CL02 | C25 | C24 | 121.4° | 120.0° |
| C25 | C24 | C21 | 120.2° | 120.0° |
| C25 | C24 | H17 | 119.9° | 120.0° |
| C24 | C21 | H16 | 118.5° | 120.0° |
| C21 | C24 | H17 | 119.9° | 120.0° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H3 | C12 | H4 | 109.4° | 110.5° |
| H5 | C13 | H6 | 109.5° | 109.6° |
| H7 | C14 | H8 | 109.5° | 109.7° |
| H9 | C16 | H10 | 109.4° | 109.5° |
| H14 | C11 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL03 | C31 | C30 | C29 | 179.9° | 179.2° |
| CL03 | C31 | C30 | C28 | 179.9° | 180.0° |
| CL03 | C31 | C29 | C27 | 179.9° | 179.7° |
| CL03 | C31 | C29 | H20 | 0.1° | 0.2° |
| CL03 | C31 | C30 | H21 | 0.1° | 0.8° |
| C31 | C30 | C28 | H21 | 180.0° | 179.2° |
| C31 | C30 | C28 | C26 | 0.0° | 0.6° |
| C30 | C31 | C29 | C27 | 0.0° | 0.5° |
| C31 | C30 | C28 | H19 | 179.9° | 179.5° |
| C30 | C31 | C29 | H20 | 180.0° | 179.5° |
| C28 | C30 | C31 | C29 | 0.0° | 0.8° |
| C30 | C28 | C26 | H19 | 180.0° | 179.9° |
| C30 | C28 | C26 | C27 | 0.1° | 0.0° |
| C30 | C28 | C26 | C22 | 179.5° | 179.7° |
| C31 | C29 | C27 | H20 | 180.0° | 180.0° |
| C31 | C29 | C27 | C26 | 0.0° | 0.0° |
| C31 | C29 | C27 | H18 | 180.0° | 180.0° |
| C29 | C31 | C30 | H21 | 180.0° | 180.0° |
| C28 | C26 | C27 | C29 | 0.0° | 0.2° |
| C28 | C26 | C27 | C22 | 179.4° | 179.8° |
| C28 | C26 | C22 | C19 | 96.5° | 0.2° |
| C28 | C26 | C22 | H13 | 83.5° | 179.7° |
| C28 | C26 | C27 | H18 | 180.0° | 179.8° |
| C26 | C28 | C30 | H21 | 180.0° | 179.8° |
| C29 | C27 | C26 | H18 | 180.0° | 180.0° |
| C29 | C27 | C26 | C22 | 179.5° | 180.0° |
| C27 | C26 | C22 | C19 | 82.8° | 180.0° |
| C27 | C26 | C22 | H13 | 97.2° | 0.1° |
| C27 | C26 | C28 | H19 | 179.9° | 180.0° |
| C26 | C27 | C29 | H20 | 179.9° | 180.0° |
| C26 | C22 | C19 | H13 | 180.0° | 179.9° |
| C26 | C22 | C19 | C17 | 179.7° | 180.0° |
| C26 | C22 | C19 | H11 | 0.3° | 0.1° |
| C22 | C26 | C27 | H18 | 0.5° | 0.0° |
| C22 | C26 | C28 | H19 | 0.5° | 0.2° |
| C22 | C19 | C17 | H11 | 180.0° | 179.9° |
| C22 | C19 | C17 | O06 | 18.3° | 5.1° |
| C22 | C19 | C17 | N07 | 162.0° | 174.9° |
| C19 | C17 | O06 | N07 | 179.8° | 179.9° |
| C19 | C17 | N07 | C14 | 0.6° | 174.9° |
| C19 | C17 | N07 | C13 | 179.5° | 5.2° |
| C17 | C19 | C22 | H13 | 0.3° | 0.1° |
| O06 | C17 | N07 | C14 | 179.6° | 5.1° |
| O06 | C17 | N07 | C13 | 0.8° | 174.9° |
| O06 | C17 | C19 | H11 | 161.7° | 174.8° |
| C17 | N07 | C14 | C13 | 179.0° | 179.9° |
| C17 | N07 | C14 | C11 | 147.9° | 125.9° |
| C17 | N07 | C13 | C10 | 159.9° | 125.9° |
| C17 | N07 | C13 | H5 | 38.8° | 6.2° |
| C17 | N07 | C13 | H6 | 79.1° | 114.2° |
| C17 | N07 | C14 | H7 | 27.1° | 114.3° |
| C17 | N07 | C14 | H8 | 91.3° | 6.2° |
| N07 | C17 | C19 | H11 | 18.0° | 5.3° |
| N07 | C14 | C11 | H7 | 120.8° | 119.8° |
| N07 | C14 | C11 | H8 | 120.8° | 119.8° |
| N07 | C14 | C11 | C09 | 61.6° | 53.9° |
| C14 | N07 | C13 | C10 | 19.1° | 54.1° |
| C14 | N07 | C13 | H5 | 140.2° | 173.9° |
| C14 | N07 | C13 | H6 | 101.9° | 65.8° |
| N07 | C14 | H7 | H8 | 117.5° | 120.5° |
| N07 | C14 | C11 | H14 | 59.4° | 66.1° |
| N07 | C14 | C11 | H15 | 177.4° | 173.8° |
| C11 | C14 | N07 | C13 | 33.1° | 54.1° |
| C14 | C11 | C09 | H14 | 121.0° | 120.0° |
| C14 | C11 | C09 | H15 | 121.0° | 120.0° |
| C14 | C11 | C09 | C12 | 160.6° | 177.8° |
| C14 | C11 | C09 | C10 | 27.4° | 60.1° |
| C14 | C11 | C09 | O04 | 83.9° | 62.9° |
| C11 | C14 | H7 | H8 | 117.5° | 120.3° |
| C14 | C11 | H14 | H15 | 116.9° | 120.1° |
| N07 | C13 | C10 | H5 | 121.1° | 119.8° |
| N07 | C13 | C10 | H6 | 121.0° | 120.0° |
| N07 | C13 | C10 | C09 | 52.2° | 53.9° |
| N07 | C13 | C10 | H1 | 68.9° | 173.9° |
| N07 | C13 | C10 | H2 | 173.3° | 66.1° |
| N07 | C13 | H5 | H6 | 116.7° | 120.4° |
| C13 | N07 | C14 | H7 | 153.9° | 65.6° |
| C13 | N07 | C14 | H8 | 87.7° | 173.9° |
| C11 | C09 | C10 | C13 | 24.9° | 60.1° |
| C11 | C09 | C12 | C10 | 129.7° | 122.4° |
| C11 | C09 | C12 | O04 | 116.2° | 118.8° |
| C11 | C09 | C10 | O04 | 111.8° | 123.0° |
| C11 | C09 | C12 | N08 | 143.9° | 118.8° |
| C11 | C09 | O04 | C15 | 138.6° | 118.4° |
| C11 | C09 | C10 | H1 | 96.3° | 180.0° |
| C11 | C09 | C10 | H2 | 145.9° | 59.9° |
| C11 | C09 | C12 | H3 | 97.9° | 122.7° |
| C11 | C09 | C12 | H4 | 25.7° | 0.2° |
| C09 | C11 | C14 | H7 | 177.6° | 65.9° |
| C09 | C11 | C14 | H8 | 59.3° | 173.7° |
| C09 | C11 | H14 | H15 | 116.9° | 120.0° |
| C13 | C10 | C09 | C12 | 109.4° | 177.9° |
| C13 | C10 | C09 | H1 | 121.1° | 120.0° |
| C13 | C10 | C09 | H2 | 121.1° | 119.9° |
| C13 | C10 | C09 | O04 | 136.7° | 62.9° |
| C13 | C10 | H1 | H2 | 116.5° | 120.0° |
| C10 | C13 | H5 | H6 | 116.8° | 120.3° |
| C12 | C09 | C10 | O04 | 113.9° | 114.9° |
| C09 | C12 | N08 | H3 | 118.2° | 118.6° |
| C09 | C12 | N08 | H4 | 118.2° | 118.7° |
| C12 | C09 | O04 | C15 | 14.1° | 0.0° |
| C09 | C12 | N08 | C15 | 32.1° | 0.0° |
| C09 | C12 | N08 | C16 | 143.8° | 180.0° |
| C12 | C09 | C10 | H1 | 129.5° | 57.9° |
| C12 | C09 | C10 | H2 | 11.7° | 62.2° |
| C09 | C12 | H3 | H4 | 125.2° | 123.0° |
| C12 | C09 | C11 | H14 | 39.6° | 62.2° |
| C12 | C09 | C11 | H15 | 78.4° | 57.9° |
| C10 | C09 | C12 | N08 | 86.5° | 118.8° |
| C10 | C09 | O04 | C15 | 107.8° | 118.5° |
| C09 | C10 | H1 | H2 | 116.5° | 120.1° |
| C10 | C09 | C12 | H3 | 31.7° | 0.2° |
| C10 | C09 | C12 | H4 | 155.4° | 122.6° |
| C09 | C10 | C13 | H5 | 173.2° | 173.7° |
| C09 | C10 | C13 | H6 | 68.9° | 66.1° |
| C10 | C09 | C11 | H14 | 93.6° | 59.9° |
| C10 | C09 | C11 | H15 | 148.4° | 179.9° |
| O04 | C09 | C12 | N08 | 27.7° | 0.0° |
| C09 | O04 | C15 | N08 | 7.3° | 0.0° |
| C09 | O04 | C15 | O05 | 172.1° | 180.0° |
| O04 | C09 | C10 | H1 | 15.6° | 57.0° |
| O04 | C09 | C10 | H2 | 102.2° | 177.1° |
| O04 | C09 | C12 | H3 | 145.9° | 118.6° |
| O04 | C09 | C12 | H4 | 90.4° | 118.6° |
| O04 | C09 | C11 | H14 | 155.1° | 177.1° |
| O04 | C09 | C11 | H15 | 37.1° | 57.0° |
| C12 | N08 | C15 | O04 | 27.0° | 0.0° |
| C12 | N08 | C15 | C16 | 176.0° | 180.0° |
| C12 | N08 | C15 | O05 | 152.2° | 180.0° |
| C12 | N08 | C16 | C18 | 55.6° | 90.0° |
| N08 | C12 | H3 | H4 | 125.1° | 122.7° |
| C12 | N08 | C16 | H9 | 65.0° | 30.0° |
| C12 | N08 | C16 | H10 | 176.2° | 150.0° |
| O04 | C15 | N08 | O05 | 179.2° | 180.0° |
| O04 | C15 | N08 | C16 | 149.0° | 180.0° |
| C15 | N08 | C16 | C18 | 119.6° | 90.0° |
| C15 | N08 | C12 | H3 | 150.3° | 118.6° |
| C15 | N08 | C12 | H4 | 86.1° | 118.7° |
| C15 | N08 | C16 | H9 | 119.8° | 150.0° |
| C15 | N08 | C16 | H10 | 1.0° | 30.0° |
| O05 | C15 | N08 | C16 | 31.8° | 0.0° |
| N08 | C16 | C18 | C20 | 88.5° | 89.8° |
| N08 | C16 | C18 | H9 | 120.6° | 120.0° |
| N08 | C16 | C18 | H10 | 120.6° | 120.0° |
| N08 | C16 | C18 | C21 | 90.3° | 90.1° |
| C16 | N08 | C12 | H3 | 25.7° | 61.4° |
| C16 | N08 | C12 | H4 | 98.0° | 61.3° |
| N08 | C16 | H9 | H10 | 118.2° | 120.0° |
| CL01 | C23 | C20 | C25 | 179.6° | 180.0° |
| CL01 | C23 | C20 | C18 | 179.5° | 180.0° |
| CL01 | C23 | C25 | CL02 | 0.2° | 0.0° |
| CL01 | C23 | C25 | C24 | 179.8° | 179.8° |
| CL01 | C23 | C20 | H12 | 0.5° | 0.0° |
| C23 | C20 | C18 | H12 | 180.0° | 180.0° |
| C23 | C20 | C18 | C16 | 179.4° | 180.0° |
| C23 | C20 | C18 | C21 | 0.5° | 0.2° |
| C20 | C23 | C25 | CL02 | 179.8° | 180.0° |
| C20 | C23 | C25 | C24 | 0.2° | 0.2° |
| C20 | C18 | C16 | C21 | 178.8° | 179.8° |
| C18 | C20 | C23 | C25 | 0.1° | 0.0° |
| C20 | C18 | C21 | C24 | 0.7° | 0.2° |
| C20 | C18 | C16 | H9 | 32.1° | 30.2° |
| C20 | C18 | C16 | H10 | 150.9° | 150.3° |
| C20 | C18 | C21 | H16 | 179.3° | 179.7° |
| C16 | C18 | C21 | C24 | 179.6° | 180.0° |
| C18 | C16 | H9 | H10 | 118.1° | 120.1° |
| C16 | C18 | C20 | H12 | 0.6° | 0.0° |
| C16 | C18 | C21 | H16 | 0.4° | 0.1° |
| C23 | C25 | CL02 | C24 | 179.9° | 179.8° |
| C23 | C25 | C24 | C21 | 0.1° | 0.2° |
| C25 | C23 | C20 | H12 | 179.9° | 180.0° |
| C23 | C25 | C24 | H17 | 180.0° | 179.8° |
| C18 | C21 | C24 | C25 | 0.4° | 0.0° |
| C18 | C21 | C24 | H16 | 180.0° | 179.9° |
| C21 | C18 | C16 | H9 | 149.1° | 150.0° |
| C21 | C18 | C16 | H10 | 30.3° | 29.9° |
| C21 | C18 | C20 | H12 | 179.5° | 179.8° |
| C18 | C21 | C24 | H17 | 179.5° | 180.0° |
| CL02 | C25 | C24 | C21 | 180.0° | 180.0° |
| CL02 | C25 | C24 | H17 | 0.0° | 0.0° |
| C25 | C24 | C21 | H17 | 180.0° | 180.0° |
| C25 | C24 | C21 | H16 | 179.6° | 180.0° |
| H1 | C10 | C13 | H5 | 52.1° | 66.4° |
| H1 | C10 | C13 | H6 | 170.0° | 53.9° |
| H2 | C10 | C13 | H5 | 65.7° | 53.7° |
| H2 | C10 | C13 | H6 | 52.2° | 173.9° |
| H7 | C14 | C11 | H14 | 61.4° | 174.1° |
| H7 | C14 | C11 | H15 | 56.6° | 54.0° |
| H8 | C14 | C11 | H14 | 179.7° | 53.7° |
| H8 | C14 | C11 | H15 | 61.7° | 66.4° |
| H11 | C19 | C22 | H13 | 179.7° | 180.0° |
| H16 | C21 | C24 | H17 | 0.4° | 0.0° |
| H18 | C27 | C29 | H20 | 0.0° | 0.0° |
| H19 | C28 | C30 | H21 | 0.1° | 0.3° |
