KFI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.41Å | 1.48Å | Aromatic |
| C2 | C3 | doub | 1.35Å | 1.49Å | Aromatic |
| C1 | C4 | doub | 1.38Å | 1.46Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.49Å | Aromatic |
| C3 | N6 | sing | 1.36Å | 1.44Å | Aromatic |
| C5 | N6 | sing | 1.37Å | 1.47Å | Aromatic |
| C5 | N7 | doub | 1.33Å | 1.33Å | Aromatic |
| N7 | C9 | sing | 1.33Å | 1.43Å | Aromatic |
| C8 | C9 | sing | 1.48Å | 1.50Å | |
| N6 | N10 | sing | 1.40Å | 1.34Å | Aromatic |
| C9 | N10 | doub | 1.32Å | 1.39Å | Aromatic |
| C8 | C11 | doub | 1.39Å | 1.45Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.42Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.37Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.48Å | Aromatic |
| C8 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | N16 | sing | 1.39Å | 1.38Å | |
| N16 | C17 | sing | 1.35Å | 1.45Å | |
| C17 | C18 | sing | 1.48Å | 1.52Å | |
| C17 | O19 | doub | 1.22Å | 1.25Å | |
| C18 | C20 | doub | 1.40Å | 1.36Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.42Å | Aromatic |
| C21 | N22 | doub | 1.32Å | 1.40Å | Aromatic |
| N22 | C23 | sing | 1.32Å | 1.36Å | Aromatic |
| C18 | C24 | sing | 1.40Å | 1.42Å | Aromatic |
| C23 | C24 | doub | 1.39Å | 1.44Å | Aromatic |
| C23 | N26 | sing | 1.39Å | 1.41Å | |
| N26 | C27 | sing | 1.46Å | 1.45Å | |
| C27 | C28 | sing | 1.53Å | 1.49Å | |
| C27 | C29 | sing | 1.53Å | 1.49Å | |
| C28 | C29 | sing | 1.53Å | 1.48Å | |
| C11 | H33 | sing | 1.08Å | 1.08Å | |
| C13 | H35 | sing | 1.08Å | 1.08Å | |
| C15 | H37 | sing | 1.08Å | 1.08Å | |
| C20 | H39 | sing | 1.08Å | 1.08Å | |
| C24 | H40 | sing | 1.08Å | 1.08Å | |
| C27 | H42 | sing | 1.09Å | 1.10Å | |
| C28 | H43 | sing | 1.09Å | 1.10Å | |
| C28 | H44 | sing | 1.09Å | 1.10Å | |
| C2 | H30 | sing | 1.08Å | 1.08Å | |
| C3 | H31 | sing | 1.08Å | 1.08Å | |
| C4 | H32 | sing | 1.08Å | 1.08Å | |
| C12 | H34 | sing | 1.08Å | 1.08Å | |
| C14 | H36 | sing | 1.08Å | 1.08Å | |
| N16 | H38 | sing | 0.97Å | 1.00Å | |
| N26 | H41 | sing | 0.97Å | 1.00Å | |
| C29 | H46 | sing | 1.09Å | 1.10Å | |
| C29 | H45 | sing | 1.09Å | 1.10Å | |
| C21 | CL25 | sing | 1.74Å | 1.67Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 120.6° | 120.2° |
| C2 | C1 | C4 | 121.9° | 119.3° |
| C2 | C1 | N16 | 116.5° | 120.4° |
| C1 | C2 | H30 | 119.7° | 119.9° |
| C2 | C3 | N6 | 117.3° | 120.8° |
| C3 | C2 | H30 | 119.7° | 119.9° |
| C2 | C3 | H31 | 121.4° | 119.5° |
| C1 | C4 | C5 | 117.0° | 119.1° |
| C4 | C1 | N16 | 121.2° | 120.3° |
| C1 | C4 | H32 | 121.5° | 120.5° |
| C4 | C5 | N6 | 120.9° | 119.7° |
| C4 | C5 | N7 | 130.6° | 132.7° |
| C5 | C4 | H32 | 121.5° | 120.4° |
| C3 | N6 | C5 | 122.2° | 120.8° |
| C3 | N6 | N10 | 129.8° | 132.8° |
| N6 | C3 | H31 | 121.4° | 119.6° |
| N6 | C5 | N7 | 108.5° | 107.6° |
| C5 | N6 | N10 | 108.0° | 106.3° |
| C5 | N7 | C9 | 106.1° | 109.7° |
| N7 | C9 | C8 | 126.4° | 125.3° |
| N7 | C9 | N10 | 110.3° | 109.4° |
| C8 | C9 | N10 | 123.2° | 125.3° |
| C9 | C8 | C11 | 118.9° | 120.1° |
| C9 | C8 | C15 | 118.2° | 120.2° |
| N6 | N10 | C9 | 107.0° | 107.1° |
| C8 | C11 | C12 | 118.5° | 119.9° |
| C11 | C8 | C15 | 122.7° | 119.7° |
| C8 | C11 | H33 | 120.8° | 120.0° |
| C11 | C12 | C13 | 119.3° | 120.1° |
| C12 | C11 | H33 | 120.7° | 120.1° |
| C11 | C12 | H34 | 120.4° | 119.9° |
| C12 | C13 | C14 | 121.9° | 120.2° |
| C12 | C13 | H35 | 119.0° | 119.9° |
| C13 | C12 | H34 | 120.4° | 120.0° |
| C13 | C14 | C15 | 119.1° | 120.1° |
| C14 | C13 | H35 | 119.0° | 119.9° |
| C13 | C14 | H36 | 120.5° | 119.9° |
| C8 | C15 | C14 | 118.4° | 119.9° |
| C8 | C15 | H37 | 120.8° | 120.0° |
| C14 | C15 | H37 | 120.8° | 120.1° |
| C15 | C14 | H36 | 120.4° | 120.0° |
| C1 | N16 | C17 | 127.2° | 120.0° |
| C1 | N16 | H38 | 116.4° | 120.0° |
| N16 | C17 | C18 | 112.3° | 120.0° |
| N16 | C17 | O19 | 122.6° | 120.0° |
| C17 | N16 | H38 | 116.4° | 120.0° |
| C18 | C17 | O19 | 125.1° | 120.0° |
| C17 | C18 | C20 | 119.2° | 120.8° |
| C17 | C18 | C24 | 120.8° | 120.9° |
| C18 | C20 | C21 | 118.7° | 119.1° |
| C20 | C18 | C24 | 120.0° | 118.3° |
| C18 | C20 | H39 | 120.6° | 120.5° |
| C20 | C21 | N22 | 121.9° | 120.9° |
| C21 | C20 | H39 | 120.7° | 120.4° |
| C20 | C21 | CL25 | 118.1° | 119.5° |
| C21 | N22 | C23 | 120.1° | 121.9° |
| N22 | C21 | CL25 | 120.0° | 119.5° |
| N22 | C23 | C24 | 118.8° | 120.8° |
| N22 | C23 | N26 | 116.9° | 119.6° |
| C18 | C24 | C23 | 120.4° | 119.0° |
| C18 | C24 | H40 | 119.8° | 120.5° |
| C24 | C23 | N26 | 124.2° | 119.6° |
| C23 | C24 | H40 | 119.8° | 120.5° |
| C23 | N26 | C27 | 122.6° | 120.0° |
| C23 | N26 | H41 | 106.1° | 120.0° |
| N26 | C27 | C28 | 114.9° | 117.5° |
| N26 | C27 | C29 | 115.9° | 117.5° |
| N26 | C27 | H42 | 118.3° | 115.6° |
| C27 | N26 | H41 | 106.1° | 120.0° |
| C28 | C27 | C29 | 59.7° | 60.0° |
| C27 | C28 | C29 | 60.4° | 60.0° |
| C28 | C27 | H42 | 117.5° | 117.5° |
| C27 | C28 | H43 | 119.9° | 117.5° |
| C27 | C28 | H44 | 119.9° | 117.5° |
| C27 | C29 | C28 | 60.0° | 60.0° |
| C29 | C27 | H42 | 117.4° | 117.5° |
| C27 | C29 | H46 | 120.0° | 117.5° |
| C27 | C29 | H45 | 120.0° | 117.5° |
| C29 | C28 | H43 | 120.0° | 117.5° |
| C29 | C28 | H44 | 119.9° | 117.5° |
| C28 | C29 | H46 | 120.0° | 117.5° |
| C28 | C29 | H45 | 120.0° | 117.5° |
| H43 | C28 | H44 | 109.5° | 115.5° |
| H46 | C29 | H45 | 109.5° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H30 | 180.0° | 179.9° |
| C2 | C1 | C4 | N16 | 172.6° | 179.7° |
| C2 | C1 | C4 | C5 | 3.7° | 0.1° |
| C1 | C2 | C3 | N6 | 1.6° | 0.1° |
| C2 | C1 | N16 | C17 | 158.5° | 57.7° |
| C1 | C2 | C3 | H31 | 178.4° | 180.0° |
| C2 | C1 | C4 | H32 | 176.4° | 180.0° |
| C2 | C1 | N16 | H38 | 21.5° | 122.4° |
| C3 | C2 | C1 | C4 | 3.6° | 0.1° |
| C2 | C3 | N6 | H31 | 180.0° | 180.0° |
| C2 | C3 | N6 | C5 | 0.1° | 0.0° |
| C2 | C3 | N6 | N10 | 178.9° | 180.0° |
| C3 | C2 | C1 | N16 | 176.5° | 179.7° |
| C1 | C4 | C5 | H32 | 180.0° | 179.9° |
| C1 | C4 | C5 | N6 | 1.9° | 0.0° |
| C1 | C4 | C5 | N7 | 178.5° | 180.0° |
| C4 | C1 | N16 | C17 | 28.5° | 122.7° |
| C4 | C1 | C2 | H30 | 176.4° | 180.0° |
| C4 | C1 | N16 | H38 | 151.4° | 57.3° |
| C4 | C5 | N6 | C3 | 0.1° | 0.0° |
| C4 | C5 | N6 | N7 | 179.6° | 180.0° |
| C4 | C5 | N7 | C9 | 179.6° | 180.0° |
| C4 | C5 | N6 | N10 | 179.0° | 180.0° |
| C5 | C4 | C1 | N16 | 176.2° | 179.7° |
| C3 | N6 | C5 | N10 | 179.1° | 180.0° |
| C3 | N6 | C5 | N7 | 179.7° | 180.0° |
| C3 | N6 | N10 | C9 | 180.0° | 180.0° |
| N6 | C3 | C2 | H30 | 178.4° | 180.0° |
| N6 | C5 | N7 | C9 | 0.0° | 0.0° |
| C5 | N6 | N10 | C9 | 1.1° | 0.1° |
| C5 | N6 | C3 | H31 | 179.9° | 180.0° |
| N6 | C5 | C4 | H32 | 178.1° | 180.0° |
| C5 | N7 | C9 | C8 | 176.7° | 180.0° |
| N7 | C5 | N6 | N10 | 0.7° | 0.1° |
| C5 | N7 | C9 | N10 | 0.7° | 0.0° |
| N7 | C5 | C4 | H32 | 1.5° | 0.1° |
| N7 | C9 | C8 | N10 | 175.6° | 179.9° |
| N7 | C9 | N10 | N6 | 1.1° | 0.1° |
| N7 | C9 | C8 | C11 | 3.6° | 180.0° |
| N7 | C9 | C8 | C15 | 178.2° | 0.0° |
| C8 | C9 | N10 | N6 | 177.3° | 180.0° |
| C9 | C8 | C11 | C15 | 174.4° | 180.0° |
| C9 | C8 | C11 | C12 | 177.6° | 179.9° |
| C9 | C8 | C15 | C14 | 178.1° | 179.4° |
| C9 | C8 | C11 | H33 | 2.3° | 0.3° |
| C9 | C8 | C15 | H37 | 1.9° | 0.0° |
| N10 | N6 | C3 | H31 | 1.1° | 0.1° |
| N10 | C9 | C8 | C11 | 172.0° | 0.1° |
| N10 | C9 | C8 | C15 | 2.6° | 180.0° |
| C8 | C11 | C12 | H33 | 180.0° | 179.8° |
| C8 | C11 | C12 | C13 | 1.0° | 0.2° |
| C11 | C8 | C15 | C14 | 3.7° | 0.5° |
| C11 | C8 | C15 | H37 | 176.3° | 179.9° |
| C8 | C11 | C12 | H34 | 179.0° | 179.7° |
| C11 | C12 | C13 | H34 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.6° | 0.0° |
| C12 | C11 | C8 | C15 | 3.3° | 0.0° |
| C11 | C12 | C13 | H35 | 179.4° | 179.5° |
| C12 | C13 | C14 | H35 | 180.0° | 179.5° |
| C12 | C13 | C14 | C15 | 0.1° | 0.5° |
| C13 | C12 | C11 | H33 | 179.0° | 180.0° |
| C12 | C13 | C14 | H36 | 179.9° | 179.5° |
| C13 | C14 | C15 | C8 | 2.0° | 0.8° |
| C13 | C14 | C15 | H36 | 180.0° | 180.0° |
| C13 | C14 | C15 | H37 | 178.0° | 179.8° |
| C14 | C13 | C12 | H34 | 179.4° | 180.0° |
| C8 | C15 | C14 | H37 | 180.0° | 179.4° |
| C15 | C8 | C11 | H33 | 176.7° | 179.7° |
| C8 | C15 | C14 | H36 | 178.0° | 179.2° |
| C15 | C14 | C13 | H35 | 179.9° | 180.0° |
| C1 | N16 | C17 | H38 | 180.0° | 179.9° |
| C1 | N16 | C17 | C18 | 176.5° | 175.0° |
| C1 | N16 | C17 | O19 | 6.6° | 5.0° |
| N16 | C1 | C2 | H30 | 3.5° | 0.3° |
| N16 | C1 | C4 | H32 | 3.8° | 0.3° |
| N16 | C17 | C18 | O19 | 176.8° | 180.0° |
| N16 | C17 | C18 | C20 | 143.9° | 0.0° |
| N16 | C17 | C18 | C24 | 34.9° | 179.7° |
| C17 | C18 | C20 | C24 | 178.8° | 179.7° |
| C17 | C18 | C20 | C21 | 179.8° | 179.9° |
| C17 | C18 | C24 | C23 | 179.9° | 180.0° |
| C17 | C18 | C20 | H39 | 0.2° | 0.0° |
| C17 | C18 | C24 | H40 | 0.0° | 0.0° |
| C18 | C17 | N16 | H38 | 3.5° | 4.9° |
| O19 | C17 | C18 | C20 | 32.9° | 180.0° |
| O19 | C17 | C18 | C24 | 148.3° | 0.3° |
| O19 | C17 | N16 | H38 | 173.4° | 175.1° |
| C18 | C20 | C21 | H39 | 180.0° | 179.9° |
| C18 | C20 | C21 | N22 | 0.3° | 0.1° |
| C20 | C18 | C24 | C23 | 1.2° | 0.3° |
| C20 | C18 | C24 | H40 | 178.8° | 179.7° |
| C18 | C20 | C21 | CL25 | 179.7° | 180.0° |
| C20 | C21 | N22 | CL25 | 179.4° | 179.9° |
| C20 | C21 | N22 | C23 | 1.5° | 0.4° |
| C21 | C20 | C18 | C24 | 1.0° | 0.2° |
| C21 | N22 | C23 | C24 | 1.3° | 0.3° |
| C21 | N22 | C23 | N26 | 178.6° | 179.7° |
| N22 | C21 | C20 | H39 | 179.7° | 180.0° |
| N22 | C23 | C24 | C18 | 0.0° | 0.0° |
| N22 | C23 | C24 | N26 | 179.8° | 180.0° |
| N22 | C23 | N26 | C27 | 175.8° | 173.9° |
| N22 | C23 | C24 | H40 | 180.0° | 180.0° |
| N22 | C23 | N26 | H41 | 54.1° | 6.1° |
| C23 | N22 | C21 | CL25 | 179.1° | 179.7° |
| C18 | C24 | C23 | H40 | 180.0° | 180.0° |
| C18 | C24 | C23 | N26 | 179.8° | 180.0° |
| C24 | C18 | C20 | H39 | 179.0° | 179.7° |
| C24 | C23 | N26 | C27 | 4.3° | 6.2° |
| C24 | C23 | N26 | H41 | 126.1° | 173.8° |
| C23 | N26 | C27 | H41 | 121.8° | 180.0° |
| C23 | N26 | C27 | C28 | 86.6° | 160.3° |
| C23 | N26 | C27 | C29 | 153.5° | 131.1° |
| N26 | C23 | C24 | H40 | 0.1° | 0.0° |
| C23 | N26 | C27 | H42 | 59.2° | 14.5° |
| N26 | C27 | C28 | C29 | 106.7° | 107.4° |
| N26 | C27 | C28 | H42 | 146.1° | 145.1° |
| N26 | C27 | C29 | H42 | 147.6° | 145.0° |
| N26 | C27 | C28 | H43 | 143.7° | 145.0° |
| N26 | C27 | C28 | H44 | 2.9° | 0.1° |
| N26 | C27 | C29 | H46 | 4.5° | 0.0° |
| N26 | C27 | C29 | H45 | 145.5° | 145.0° |
| C28 | C27 | C29 | H42 | 107.4° | 107.5° |
| C27 | C28 | C29 | H43 | 109.6° | 107.5° |
| C27 | C28 | C29 | H44 | 109.6° | 107.5° |
| C27 | C28 | H43 | H44 | 144.5° | 145.6° |
| C28 | C27 | N26 | H41 | 35.2° | 19.7° |
| C28 | C27 | C29 | H46 | 109.5° | 107.5° |
| C28 | C27 | C29 | H45 | 109.5° | 107.5° |
| C29 | C27 | N26 | H41 | 31.7° | 48.8° |
| C27 | C29 | H46 | H45 | 144.7° | 145.7° |
| C29 | C28 | H43 | H44 | 144.5° | 145.7° |
| C28 | C29 | H46 | H45 | 144.8° | 145.7° |
| H33 | C11 | C12 | H34 | 1.0° | 0.0° |
| H35 | C13 | C12 | H34 | 0.6° | 0.5° |
| H35 | C13 | C14 | H36 | 0.1° | 0.1° |
| H37 | C15 | C14 | H36 | 2.0° | 0.2° |
| H39 | C20 | C21 | CL25 | 0.3° | 0.1° |
| H42 | C27 | C28 | H43 | 2.4° | 0.1° |
| H42 | C27 | C28 | H44 | 143.2° | 145.0° |
| H42 | C27 | N26 | H41 | 179.0° | 165.5° |
| H42 | C27 | C29 | H46 | 143.2° | 145.0° |
| H42 | C27 | C29 | H45 | 2.1° | 0.0° |
| H43 | C28 | C29 | H46 | 140.9° | 145.0° |
| H43 | C28 | C29 | H45 | 0.1° | 0.0° |
| H44 | C28 | C29 | H46 | 0.1° | 0.0° |
| H44 | C28 | C29 | H45 | 141.0° | 145.0° |
| H30 | C2 | C3 | H31 | 1.6° | 0.0° |
