KFX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | N2 | sing | 1.40Å | 1.36Å | Aromatic |
| N1 | C5 | sing | 1.35Å | 1.40Å | Aromatic |
| N1 | C6 | sing | 1.46Å | 1.49Å | |
| N2 | C3 | doub | 1.31Å | 1.36Å | Aromatic |
| C3 | N4 | sing | 1.34Å | 1.40Å | Aromatic |
| C3 | C7 | sing | 1.48Å | 1.43Å | |
| N4 | C5 | doub | 1.31Å | 1.38Å | Aromatic |
| C5 | N8 | sing | 1.38Å | 1.41Å | |
| C7 | C9 | doub | 1.39Å | 1.37Å | Aromatic |
| C7 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| N8 | C25 | sing | 1.47Å | 1.45Å | |
| C9 | C10 | sing | 1.38Å | 1.41Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.33Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.36Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| N14 | C15 | sing | 1.33Å | 1.33Å | Aromatic |
| N14 | C17 | doub | 1.31Å | 1.33Å | Aromatic |
| C15 | C16 | doub | 1.35Å | 1.36Å | Aromatic |
| C16 | N19 | sing | 1.36Å | 1.34Å | Aromatic |
| C16 | C24 | sing | 1.51Å | 1.52Å | |
| C17 | C18 | sing | 1.41Å | 1.42Å | Aromatic |
| C17 | C23 | sing | 1.51Å | 1.49Å | |
| C18 | N19 | sing | 1.37Å | 1.41Å | Aromatic |
| C18 | N22 | doub | 1.33Å | 1.35Å | Aromatic |
| N19 | N20 | sing | 1.40Å | 1.25Å | Aromatic |
| N20 | C21 | doub | 1.32Å | 1.32Å | Aromatic |
| C21 | N22 | sing | 1.32Å | 1.34Å | Aromatic |
| C21 | C25 | sing | 1.51Å | 1.47Å | |
| C10 | H31 | sing | 1.08Å | 1.08Å | |
| C11 | H32 | sing | 1.08Å | 1.08Å | |
| C13 | H34 | sing | 1.08Å | 1.08Å | |
| C15 | H35 | sing | 1.08Å | 1.08Å | |
| C23 | H37 | sing | 1.09Å | 1.10Å | |
| C23 | H38 | sing | 1.09Å | 1.10Å | |
| C23 | H36 | sing | 1.09Å | 1.10Å | |
| C24 | H40 | sing | 1.09Å | 1.10Å | |
| C24 | H39 | sing | 1.09Å | 1.10Å | |
| C24 | H41 | sing | 1.09Å | 1.10Å | |
| C25 | H42 | sing | 1.09Å | 1.10Å | |
| C25 | H43 | sing | 1.09Å | 1.10Å | |
| C6 | H28 | sing | 1.09Å | 1.10Å | |
| C6 | H26 | sing | 1.09Å | 1.10Å | |
| C6 | H27 | sing | 1.09Å | 1.10Å | |
| N8 | H29 | sing | 0.97Å | 1.00Å | |
| C9 | H30 | sing | 1.08Å | 1.08Å | |
| C12 | H33 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | N1 | C5 | 108.0° | 106.5° |
| N2 | N1 | C6 | 122.6° | 126.8° |
| N1 | N2 | C3 | 105.6° | 106.9° |
| C5 | N1 | C6 | 129.2° | 126.7° |
| N1 | C5 | N4 | 110.6° | 108.1° |
| N1 | C5 | N8 | 123.7° | 126.0° |
| N1 | C6 | H28 | 109.5° | 109.5° |
| N1 | C6 | H26 | 109.5° | 109.5° |
| N1 | C6 | H27 | 109.5° | 109.5° |
| N2 | C3 | N4 | 113.9° | 108.9° |
| N2 | C3 | C7 | 123.8° | 125.6° |
| N4 | C3 | C7 | 122.3° | 125.5° |
| C3 | N4 | C5 | 101.8° | 109.6° |
| C3 | C7 | C9 | 120.1° | 120.1° |
| C3 | C7 | C13 | 121.2° | 120.1° |
| N4 | C5 | N8 | 125.6° | 126.0° |
| C5 | N8 | C25 | 113.1° | 120.0° |
| C5 | N8 | H29 | 108.5° | 120.0° |
| C9 | C7 | C13 | 118.7° | 119.8° |
| C7 | C9 | C10 | 121.2° | 119.8° |
| C7 | C9 | H30 | 119.4° | 120.1° |
| C7 | C13 | C12 | 118.6° | 119.8° |
| C7 | C13 | H34 | 120.7° | 120.1° |
| N8 | C25 | C21 | 108.8° | 109.5° |
| N8 | C25 | H42 | 109.6° | 109.5° |
| N8 | C25 | H43 | 109.7° | 109.5° |
| C25 | N8 | H29 | 108.6° | 120.0° |
| C9 | C10 | C11 | 119.5° | 120.2° |
| C9 | C10 | H31 | 120.2° | 119.9° |
| C10 | C9 | H30 | 119.4° | 120.1° |
| C10 | C11 | C12 | 119.7° | 120.2° |
| C11 | C10 | H31 | 120.2° | 119.9° |
| C10 | C11 | H32 | 120.2° | 119.9° |
| C11 | C12 | C13 | 122.2° | 120.2° |
| C12 | C11 | H32 | 120.1° | 119.9° |
| C11 | C12 | H33 | 118.9° | 119.9° |
| C12 | C13 | H34 | 120.7° | 120.1° |
| C13 | C12 | H33 | 118.9° | 119.9° |
| C15 | N14 | C17 | 118.4° | 121.4° |
| N14 | C15 | C16 | 127.0° | 121.1° |
| N14 | C15 | H35 | 116.5° | 119.5° |
| N14 | C17 | C18 | 121.1° | 119.6° |
| N14 | C17 | C23 | 121.5° | 120.2° |
| C15 | C16 | N19 | 113.7° | 119.7° |
| C15 | C16 | C24 | 126.0° | 120.1° |
| C16 | C15 | H35 | 116.5° | 119.4° |
| N19 | C16 | C24 | 120.3° | 120.2° |
| C16 | N19 | C18 | 124.9° | 119.3° |
| C16 | N19 | N20 | 126.9° | 134.4° |
| C16 | C24 | H40 | 109.5° | 109.5° |
| C16 | C24 | H39 | 109.5° | 109.5° |
| C16 | C24 | H41 | 109.5° | 109.4° |
| C18 | C17 | C23 | 117.3° | 120.2° |
| C17 | C18 | N19 | 114.7° | 118.9° |
| C17 | C18 | N22 | 136.3° | 133.8° |
| C17 | C23 | H37 | 109.5° | 109.5° |
| C17 | C23 | H38 | 109.5° | 109.4° |
| C17 | C23 | H36 | 109.4° | 109.5° |
| N19 | C18 | N22 | 109.0° | 107.3° |
| C18 | N19 | N20 | 108.2° | 106.3° |
| C18 | N22 | C21 | 100.6° | 109.8° |
| N19 | N20 | C21 | 106.9° | 107.0° |
| N20 | C21 | N22 | 115.1° | 109.6° |
| N20 | C21 | C25 | 118.2° | 125.2° |
| N22 | C21 | C25 | 126.7° | 125.2° |
| C21 | C25 | H42 | 109.7° | 109.5° |
| C21 | C25 | H43 | 109.6° | 109.5° |
| H37 | C23 | H38 | 109.5° | 109.5° |
| H37 | C23 | H36 | 109.5° | 109.5° |
| H38 | C23 | H36 | 109.5° | 109.5° |
| H40 | C24 | H39 | 109.5° | 109.5° |
| H40 | C24 | H41 | 109.5° | 109.5° |
| H39 | C24 | H41 | 109.5° | 109.4° |
| H42 | C25 | H43 | 109.4° | 109.4° |
| H28 | C6 | H26 | 109.5° | 109.4° |
| H28 | C6 | H27 | 109.5° | 109.4° |
| H26 | C6 | H27 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | N1 | C5 | C6 | 176.5° | 179.7° |
| N1 | N2 | C3 | N4 | 1.4° | 0.0° |
| N1 | N2 | C3 | C7 | 178.0° | 180.0° |
| N2 | N1 | C5 | N4 | 3.6° | 0.0° |
| N2 | N1 | C5 | N8 | 179.7° | 180.0° |
| N2 | N1 | C6 | H28 | 0.0° | 90.0° |
| N2 | N1 | C6 | H26 | 120.0° | 150.0° |
| N2 | N1 | C6 | H27 | 120.0° | 30.0° |
| C5 | N1 | N2 | C3 | 1.3° | 0.0° |
| N1 | C5 | N4 | C3 | 4.2° | 0.0° |
| N1 | C5 | N4 | N8 | 176.5° | 180.0° |
| N1 | C5 | N8 | C25 | 134.7° | 180.0° |
| C5 | N1 | C6 | H28 | 176.0° | 90.3° |
| C5 | N1 | C6 | H26 | 56.0° | 29.7° |
| C5 | N1 | C6 | H27 | 64.0° | 149.7° |
| N1 | C5 | N8 | H29 | 104.7° | 0.0° |
| C6 | N1 | N2 | C3 | 178.1° | 179.7° |
| C6 | N1 | C5 | N4 | 179.9° | 179.8° |
| C6 | N1 | C5 | N8 | 3.3° | 0.3° |
| N1 | C6 | H28 | H26 | 120.0° | 120.0° |
| N1 | C6 | H28 | H27 | 120.0° | 120.0° |
| N1 | C6 | H26 | H27 | 120.0° | 120.0° |
| N2 | C3 | N4 | C7 | 176.6° | 180.0° |
| N2 | C3 | N4 | C5 | 3.5° | 0.0° |
| N2 | C3 | C7 | C9 | 175.9° | 0.0° |
| N2 | C3 | C7 | C13 | 3.0° | 179.5° |
| C3 | N4 | C5 | N8 | 179.3° | 180.0° |
| N4 | C3 | C7 | C9 | 0.4° | 180.0° |
| N4 | C3 | C7 | C13 | 179.3° | 0.5° |
| C7 | C3 | N4 | C5 | 179.9° | 180.0° |
| C3 | C7 | C9 | C13 | 179.0° | 179.5° |
| C3 | C7 | C9 | C10 | 177.7° | 180.0° |
| C3 | C7 | C13 | C12 | 179.4° | 179.8° |
| C3 | C7 | C13 | H34 | 0.6° | 0.5° |
| C3 | C7 | C9 | H30 | 2.3° | 0.1° |
| N4 | C5 | N8 | C25 | 49.2° | 0.0° |
| N4 | C5 | N8 | H29 | 71.4° | 180.0° |
| C5 | N8 | C25 | H29 | 120.6° | 180.0° |
| C5 | N8 | C25 | C21 | 168.8° | 180.0° |
| C5 | N8 | C25 | H42 | 71.3° | 60.0° |
| C5 | N8 | C25 | H43 | 48.9° | 60.0° |
| C7 | C9 | C10 | H30 | 180.0° | 179.9° |
| C7 | C9 | C10 | C11 | 2.5° | 0.0° |
| C9 | C7 | C13 | C12 | 1.6° | 0.7° |
| C7 | C9 | C10 | H31 | 177.5° | 179.7° |
| C9 | C7 | C13 | H34 | 178.4° | 180.0° |
| C13 | C7 | C9 | C10 | 3.3° | 0.5° |
| C7 | C13 | C12 | C11 | 0.9° | 0.5° |
| C7 | C13 | C12 | H34 | 180.0° | 179.3° |
| C13 | C7 | C9 | H30 | 176.7° | 179.6° |
| C7 | C13 | C12 | H33 | 179.1° | 179.5° |
| N8 | C25 | C21 | N20 | 110.8° | 89.0° |
| N8 | C25 | C21 | N22 | 67.8° | 90.0° |
| N8 | C25 | C21 | H42 | 119.9° | 120.0° |
| N8 | C25 | C21 | H43 | 119.9° | 120.0° |
| N8 | C25 | H42 | H43 | 120.3° | 120.0° |
| C9 | C10 | C11 | H31 | 180.0° | 179.7° |
| C9 | C10 | C11 | C12 | 0.2° | 0.3° |
| C9 | C10 | C11 | H32 | 179.8° | 179.8° |
| C10 | C11 | C12 | H32 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 1.9° | 0.0° |
| C11 | C10 | C9 | H30 | 177.6° | 179.9° |
| C10 | C11 | C12 | H33 | 178.2° | 180.0° |
| C11 | C12 | C13 | H33 | 180.0° | 180.0° |
| C12 | C11 | C10 | H31 | 179.8° | 180.0° |
| C11 | C12 | C13 | H34 | 179.0° | 179.7° |
| C13 | C12 | C11 | H32 | 178.1° | 180.0° |
| N14 | C15 | C16 | H35 | 180.0° | 179.7° |
| N14 | C15 | C16 | N19 | 1.1° | 0.3° |
| N14 | C15 | C16 | C24 | 178.7° | 179.7° |
| C15 | N14 | C17 | C18 | 1.4° | 0.5° |
| C15 | N14 | C17 | C23 | 179.6° | 179.8° |
| C17 | N14 | C15 | C16 | 0.4° | 0.0° |
| N14 | C17 | C18 | C23 | 178.3° | 179.3° |
| N14 | C17 | C18 | N19 | 2.3° | 0.7° |
| N14 | C17 | C18 | N22 | 178.7° | 179.2° |
| C17 | N14 | C15 | H35 | 179.6° | 179.7° |
| N14 | C17 | C23 | H37 | 0.0° | 90.8° |
| N14 | C17 | C23 | H38 | 120.0° | 29.2° |
| N14 | C17 | C23 | H36 | 120.0° | 149.2° |
| C15 | C16 | N19 | C24 | 179.8° | 180.0° |
| C15 | C16 | N19 | C18 | 0.0° | 0.1° |
| C15 | C16 | N19 | N20 | 178.9° | 180.0° |
| C15 | C16 | C24 | H40 | 89.9° | 0.0° |
| C15 | C16 | C24 | H39 | 150.1° | 120.0° |
| C15 | C16 | C24 | H41 | 30.1° | 120.0° |
| C16 | N19 | C18 | C17 | 1.6° | 0.5° |
| C16 | N19 | C18 | N20 | 179.1° | 180.0° |
| C16 | N19 | C18 | N22 | 179.2° | 179.5° |
| C16 | N19 | N20 | C21 | 177.0° | 180.0° |
| N19 | C16 | C15 | H35 | 178.9° | 180.0° |
| N19 | C16 | C24 | H40 | 89.9° | 180.0° |
| N19 | C16 | C24 | H39 | 30.1° | 60.0° |
| N19 | C16 | C24 | H41 | 150.1° | 60.0° |
| C24 | C16 | N19 | C18 | 179.8° | 180.0° |
| C24 | C16 | N19 | N20 | 0.9° | 0.0° |
| C24 | C16 | C15 | H35 | 1.3° | 0.0° |
| C16 | C24 | H40 | H39 | 120.0° | 120.1° |
| C16 | C24 | H40 | H41 | 120.0° | 120.0° |
| C16 | C24 | H39 | H41 | 120.0° | 119.9° |
| C17 | C18 | N19 | N22 | 179.2° | 179.9° |
| C17 | C18 | N19 | N20 | 177.5° | 179.5° |
| C17 | C18 | N22 | C21 | 179.8° | 179.2° |
| C18 | C17 | C23 | H37 | 178.2° | 90.0° |
| C18 | C17 | C23 | H38 | 58.3° | 150.1° |
| C18 | C17 | C23 | H36 | 61.8° | 30.0° |
| C23 | C17 | C18 | N19 | 179.4° | 180.0° |
| C23 | C17 | C18 | N22 | 0.5° | 0.1° |
| C17 | C23 | H37 | H38 | 120.0° | 119.9° |
| C17 | C23 | H37 | H36 | 120.0° | 120.0° |
| C17 | C23 | H38 | H36 | 120.0° | 120.0° |
| C18 | N19 | N20 | C21 | 3.9° | 0.0° |
| N19 | C18 | N22 | C21 | 1.2° | 0.9° |
| N22 | C18 | N19 | N20 | 1.7° | 0.5° |
| C18 | N22 | C21 | N20 | 3.8° | 0.9° |
| C18 | N22 | C21 | C25 | 177.6° | 180.0° |
| N19 | N20 | C21 | N22 | 5.1° | 0.5° |
| N19 | N20 | C21 | C25 | 176.2° | 179.6° |
| N20 | C21 | N22 | C25 | 178.6° | 179.1° |
| N20 | C21 | C25 | H42 | 9.1° | 31.0° |
| N20 | C21 | C25 | H43 | 129.3° | 151.0° |
| N22 | C21 | C25 | H42 | 172.3° | 150.0° |
| N22 | C21 | C25 | H43 | 52.1° | 30.1° |
| C21 | C25 | H42 | H43 | 120.3° | 120.0° |
| C21 | C25 | N8 | H29 | 48.2° | 0.0° |
| H31 | C10 | C11 | H32 | 0.2° | 0.1° |
| H31 | C10 | C9 | H30 | 2.4° | 0.2° |
| H32 | C11 | C12 | H33 | 1.9° | 0.0° |
| H34 | C13 | C12 | H33 | 0.9° | 0.3° |
| H37 | C23 | H38 | H36 | 120.0° | 120.0° |
| H40 | C24 | H39 | H41 | 120.0° | 120.0° |
| H42 | C25 | N8 | H29 | 168.1° | 120.0° |
| H43 | C25 | N8 | H29 | 71.7° | 120.0° |
| H28 | C6 | H26 | H27 | 119.9° | 120.0° |
