OKF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.37Å | 1.41Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.37Å | Aromatic |
| C3 | C4 | sing | 1.47Å | 1.44Å | Aromatic |
| N1 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.41Å | 1.42Å | Aromatic |
| N1 | C6 | sing | 1.46Å | 1.47Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C5 | C8 | sing | 1.39Å | 1.41Å | Aromatic |
| C7 | C9 | sing | 1.51Å | 1.48Å | |
| C2 | C10 | sing | 1.48Å | 1.48Å | |
| C3 | C11 | sing | 1.48Å | 1.47Å | |
| C4 | C12 | sing | 1.40Å | 1.40Å | Aromatic |
| C9 | O13 | doub | 1.21Å | 1.25Å | |
| C8 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C15 | doub | 1.37Å | 1.42Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.43Å | Aromatic |
| C9 | O16 | sing | 1.34Å | 1.32Å | |
| C10 | C17 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | C18 | doub | 1.40Å | 1.43Å | Aromatic |
| C11 | C19 | sing | 1.40Å | 1.42Å | Aromatic |
| C10 | C20 | sing | 1.40Å | 1.45Å | Aromatic |
| C15 | C21 | sing | 1.51Å | 1.50Å | |
| C20 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C23 | sing | 1.38Å | 1.41Å | Aromatic |
| C19 | C24 | doub | 1.38Å | 1.42Å | Aromatic |
| C17 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C27 | doub | 1.38Å | 1.41Å | Aromatic |
| C6 | H29 | sing | 1.09Å | 1.10Å | |
| C6 | H28 | sing | 1.09Å | 1.10Å | |
| C7 | H31 | sing | 1.09Å | 1.10Å | |
| C7 | H30 | sing | 1.09Å | 1.10Å | |
| C8 | H32 | sing | 1.08Å | 1.08Å | |
| C12 | H33 | sing | 1.08Å | 1.08Å | |
| C14 | H34 | sing | 1.08Å | 1.08Å | |
| O16 | H35 | sing | 0.97Å | 0.95Å | |
| C17 | H36 | sing | 1.08Å | 1.08Å | |
| C18 | H37 | sing | 1.08Å | 1.08Å | |
| C19 | H38 | sing | 1.08Å | 1.08Å | |
| C20 | H39 | sing | 1.08Å | 1.08Å | |
| C21 | H40 | sing | 1.09Å | 1.10Å | |
| C21 | H42 | sing | 1.09Å | 1.10Å | |
| C21 | H41 | sing | 1.09Å | 1.10Å | |
| C22 | H43 | sing | 1.08Å | 1.08Å | |
| C23 | H44 | sing | 1.08Å | 1.08Å | |
| C24 | H45 | sing | 1.08Å | 1.08Å | |
| C25 | H46 | sing | 1.08Å | 1.08Å | |
| C26 | H47 | sing | 1.08Å | 1.08Å | |
| C27 | H48 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C2 | C3 | 109.2° | 109.2° |
| C2 | N1 | C5 | 108.3° | 110.2° |
| C2 | N1 | C6 | 125.8° | 124.9° |
| N1 | C2 | C10 | 119.5° | 125.4° |
| C2 | C3 | C4 | 107.8° | 106.5° |
| C3 | C2 | C10 | 131.2° | 125.4° |
| C2 | C3 | C11 | 126.8° | 126.7° |
| C3 | C4 | C5 | 106.7° | 106.3° |
| C4 | C3 | C11 | 125.4° | 126.8° |
| C3 | C4 | C12 | 132.8° | 133.6° |
| N1 | C5 | C4 | 108.0° | 107.8° |
| C5 | N1 | C6 | 123.5° | 124.9° |
| N1 | C5 | C8 | 129.2° | 133.0° |
| C4 | C5 | C8 | 122.7° | 119.2° |
| C5 | C4 | C12 | 120.6° | 120.0° |
| N1 | C6 | C7 | 111.8° | 109.5° |
| N1 | C6 | H29 | 108.9° | 109.4° |
| N1 | C6 | H28 | 108.9° | 109.5° |
| C6 | C7 | C9 | 112.9° | 109.5° |
| C7 | C6 | H29 | 108.9° | 109.5° |
| C7 | C6 | H28 | 108.9° | 109.5° |
| C6 | C7 | H31 | 108.6° | 109.5° |
| C6 | C7 | H30 | 108.6° | 109.4° |
| C5 | C8 | C14 | 116.0° | 119.9° |
| C5 | C8 | H32 | 122.0° | 120.1° |
| C7 | C9 | O13 | 122.2° | 120.0° |
| C7 | C9 | O16 | 118.0° | 120.0° |
| C9 | C7 | H31 | 108.6° | 109.5° |
| C9 | C7 | H30 | 108.6° | 109.5° |
| C2 | C10 | C17 | 123.8° | 120.2° |
| C2 | C10 | C20 | 117.6° | 120.1° |
| C3 | C11 | C18 | 118.4° | 120.2° |
| C3 | C11 | C19 | 123.1° | 120.1° |
| C4 | C12 | C15 | 118.0° | 119.8° |
| C4 | C12 | H33 | 121.0° | 120.1° |
| O13 | C9 | O16 | 119.8° | 120.0° |
| C8 | C14 | C15 | 122.7° | 120.6° |
| C14 | C8 | H32 | 122.0° | 120.1° |
| C8 | C14 | H34 | 118.6° | 119.7° |
| C12 | C15 | C14 | 119.9° | 120.5° |
| C12 | C15 | C21 | 119.5° | 119.8° |
| C15 | C12 | H33 | 121.0° | 120.1° |
| C14 | C15 | C21 | 120.5° | 119.8° |
| C15 | C14 | H34 | 118.7° | 119.7° |
| C9 | O16 | H35 | 109.5° | 117.0° |
| C17 | C10 | C20 | 118.4° | 119.7° |
| C10 | C17 | C25 | 121.0° | 119.9° |
| C10 | C17 | H36 | 119.5° | 120.1° |
| C18 | C11 | C19 | 118.4° | 119.7° |
| C11 | C18 | C23 | 120.8° | 119.9° |
| C11 | C18 | H37 | 119.6° | 120.0° |
| C11 | C19 | C24 | 119.9° | 119.9° |
| C11 | C19 | H38 | 120.1° | 120.1° |
| C10 | C20 | C22 | 119.1° | 119.8° |
| C10 | C20 | H39 | 120.4° | 120.1° |
| C15 | C21 | H40 | 109.5° | 109.5° |
| C15 | C21 | H42 | 109.5° | 109.5° |
| C15 | C21 | H41 | 109.5° | 109.5° |
| C20 | C22 | C27 | 121.9° | 120.1° |
| C22 | C20 | H39 | 120.4° | 120.1° |
| C20 | C22 | H43 | 119.0° | 119.9° |
| C18 | C23 | C26 | 119.4° | 120.1° |
| C23 | C18 | H37 | 119.6° | 120.1° |
| C18 | C23 | H44 | 120.3° | 119.9° |
| C19 | C24 | C26 | 119.8° | 120.1° |
| C24 | C19 | H38 | 120.1° | 120.1° |
| C19 | C24 | H45 | 120.1° | 119.9° |
| C17 | C25 | C27 | 120.6° | 120.1° |
| C25 | C17 | H36 | 119.5° | 120.0° |
| C17 | C25 | H46 | 119.7° | 120.0° |
| C23 | C26 | C24 | 121.7° | 120.3° |
| C26 | C23 | H44 | 120.3° | 120.0° |
| C23 | C26 | H47 | 119.1° | 119.9° |
| C26 | C24 | H45 | 120.1° | 120.0° |
| C24 | C26 | H47 | 119.2° | 119.8° |
| C22 | C27 | C25 | 118.8° | 120.3° |
| C27 | C22 | H43 | 119.0° | 120.0° |
| C22 | C27 | H48 | 120.6° | 119.8° |
| C27 | C25 | H46 | 119.7° | 119.9° |
| C25 | C27 | H48 | 120.6° | 119.8° |
| H29 | C6 | H28 | 109.5° | 109.5° |
| H31 | C7 | H30 | 109.5° | 109.5° |
| H40 | C21 | H42 | 109.5° | 109.5° |
| H40 | C21 | H41 | 109.5° | 109.4° |
| H42 | C21 | H41 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C3 | C10 | 178.7° | 179.9° |
| N1 | C2 | C3 | C4 | 2.7° | 0.0° |
| C2 | N1 | C5 | C6 | 163.0° | 179.7° |
| C2 | N1 | C5 | C4 | 0.1° | 0.1° |
| C2 | N1 | C6 | C7 | 91.1° | 86.2° |
| C2 | N1 | C5 | C8 | 177.3° | 180.0° |
| N1 | C2 | C3 | C11 | 177.7° | 180.0° |
| N1 | C2 | C10 | C17 | 122.6° | 125.0° |
| N1 | C2 | C10 | C20 | 61.8° | 55.2° |
| C2 | N1 | C6 | H29 | 29.3° | 33.8° |
| C2 | N1 | C6 | H28 | 148.6° | 153.8° |
| C2 | C3 | C4 | C11 | 179.6° | 180.0° |
| C3 | C2 | N1 | C5 | 1.6° | 0.1° |
| C2 | C3 | C4 | C5 | 2.6° | 0.0° |
| C3 | C2 | N1 | C6 | 160.9° | 179.7° |
| C2 | C3 | C4 | C12 | 175.6° | 179.9° |
| C3 | C2 | C10 | C17 | 58.7° | 55.1° |
| C2 | C3 | C11 | C18 | 134.0° | 115.0° |
| C2 | C3 | C11 | C19 | 45.9° | 65.3° |
| C3 | C2 | C10 | C20 | 116.8° | 124.7° |
| C3 | C4 | C5 | N1 | 1.6° | 0.0° |
| C3 | C4 | C5 | C12 | 178.5° | 179.9° |
| C3 | C4 | C5 | C8 | 179.1° | 180.0° |
| C4 | C3 | C2 | C10 | 176.1° | 180.0° |
| C3 | C4 | C12 | C15 | 176.1° | 180.0° |
| C4 | C3 | C11 | C18 | 46.5° | 65.0° |
| C4 | C3 | C11 | C19 | 133.6° | 114.7° |
| C3 | C4 | C12 | H33 | 3.9° | 0.1° |
| N1 | C5 | C4 | C8 | 177.5° | 179.9° |
| C5 | N1 | C6 | C7 | 68.9° | 93.4° |
| C5 | N1 | C2 | C10 | 177.3° | 180.0° |
| N1 | C5 | C4 | C12 | 176.9° | 180.0° |
| N1 | C5 | C8 | C14 | 175.2° | 180.0° |
| C5 | N1 | C6 | H29 | 170.7° | 146.6° |
| C5 | N1 | C6 | H28 | 51.4° | 26.6° |
| N1 | C5 | C8 | H32 | 4.8° | 0.0° |
| C4 | C5 | N1 | C6 | 163.1° | 179.7° |
| C5 | C4 | C3 | C11 | 177.7° | 180.0° |
| C4 | C5 | C8 | C14 | 1.7° | 0.0° |
| C5 | C4 | C12 | C15 | 2.0° | 0.1° |
| C4 | C5 | C8 | H32 | 178.3° | 180.0° |
| C5 | C4 | C12 | H33 | 178.1° | 180.0° |
| N1 | C6 | C7 | H29 | 120.3° | 120.0° |
| N1 | C6 | C7 | H28 | 120.3° | 120.0° |
| C6 | N1 | C5 | C8 | 19.7° | 0.3° |
| N1 | C6 | C7 | C9 | 62.5° | 177.4° |
| C6 | N1 | C2 | C10 | 20.2° | 0.3° |
| N1 | C6 | H29 | H28 | 118.9° | 120.0° |
| N1 | C6 | C7 | H31 | 177.0° | 57.4° |
| N1 | C6 | C7 | H30 | 58.0° | 62.6° |
| C6 | C7 | C9 | H31 | 120.5° | 120.0° |
| C6 | C7 | C9 | H30 | 120.5° | 120.0° |
| C6 | C7 | C9 | O13 | 95.3° | 0.0° |
| C6 | C7 | C9 | O16 | 84.3° | 180.0° |
| C7 | C6 | H29 | H28 | 119.0° | 120.0° |
| C6 | C7 | H31 | H30 | 118.4° | 120.0° |
| C8 | C5 | C4 | C12 | 0.6° | 0.1° |
| C5 | C8 | C14 | H32 | 180.0° | 180.0° |
| C5 | C8 | C14 | C15 | 0.4° | 0.0° |
| C5 | C8 | C14 | H34 | 179.7° | 180.0° |
| C7 | C9 | O13 | O16 | 179.6° | 179.9° |
| C9 | C7 | C6 | H29 | 57.8° | 62.6° |
| C9 | C7 | C6 | H28 | 177.2° | 57.4° |
| C9 | C7 | H31 | H30 | 118.4° | 120.0° |
| C7 | C9 | O16 | H35 | 179.7° | 180.0° |
| C10 | C2 | C3 | C11 | 3.5° | 0.1° |
| C2 | C10 | C17 | C20 | 175.5° | 179.8° |
| C2 | C10 | C20 | C22 | 179.4° | 180.0° |
| C2 | C10 | C17 | C25 | 178.0° | 179.9° |
| C2 | C10 | C17 | H36 | 2.0° | 0.0° |
| C2 | C10 | C20 | H39 | 0.5° | 0.1° |
| C11 | C3 | C4 | C12 | 4.0° | 0.0° |
| C3 | C11 | C18 | C19 | 179.9° | 179.7° |
| C3 | C11 | C18 | C23 | 179.8° | 179.9° |
| C3 | C11 | C19 | C24 | 179.8° | 179.9° |
| C3 | C11 | C18 | H37 | 0.2° | 0.1° |
| C3 | C11 | C19 | H38 | 0.2° | 0.0° |
| C4 | C12 | C15 | H33 | 180.0° | 179.9° |
| C4 | C12 | C15 | C14 | 3.3° | 0.0° |
| C4 | C12 | C15 | C21 | 179.9° | 180.0° |
| O13 | C9 | C7 | H31 | 144.1° | 120.0° |
| O13 | C9 | C7 | H30 | 25.2° | 119.9° |
| O13 | C9 | O16 | H35 | 0.0° | 0.0° |
| C8 | C14 | C15 | C12 | 2.2° | 0.1° |
| C8 | C14 | C15 | H34 | 180.0° | 180.0° |
| C8 | C14 | C15 | C21 | 178.8° | 179.9° |
| C12 | C15 | C14 | C21 | 176.6° | 180.0° |
| C12 | C15 | C14 | H34 | 177.8° | 180.0° |
| C12 | C15 | C21 | H40 | 88.4° | 89.9° |
| C12 | C15 | C21 | H42 | 151.6° | 150.0° |
| C12 | C15 | C21 | H41 | 31.6° | 30.0° |
| C15 | C14 | C8 | H32 | 179.7° | 180.0° |
| C14 | C15 | C12 | H33 | 176.7° | 180.0° |
| C14 | C15 | C21 | H40 | 88.3° | 90.0° |
| C14 | C15 | C21 | H42 | 31.7° | 30.0° |
| C14 | C15 | C21 | H41 | 151.7° | 150.0° |
| O16 | C9 | C7 | H31 | 36.2° | 60.0° |
| O16 | C9 | C7 | H30 | 155.2° | 60.0° |
| C17 | C10 | C20 | C22 | 3.6° | 0.3° |
| C10 | C17 | C25 | H36 | 180.0° | 179.9° |
| C10 | C17 | C25 | C27 | 2.2° | 0.0° |
| C17 | C10 | C20 | H39 | 176.4° | 179.7° |
| C10 | C17 | C25 | H46 | 177.8° | 180.0° |
| C11 | C18 | C23 | H37 | 180.0° | 180.0° |
| C18 | C11 | C19 | C24 | 0.1° | 0.3° |
| C11 | C18 | C23 | C26 | 0.3° | 0.0° |
| C18 | C11 | C19 | H38 | 179.9° | 179.7° |
| C11 | C18 | C23 | H44 | 179.7° | 179.9° |
| C19 | C11 | C18 | C23 | 0.2° | 0.3° |
| C11 | C19 | C24 | H38 | 180.0° | 180.0° |
| C11 | C19 | C24 | C26 | 0.4° | 0.0° |
| C19 | C11 | C18 | H37 | 179.7° | 179.8° |
| C11 | C19 | C24 | H45 | 179.6° | 180.0° |
| C10 | C20 | C22 | H39 | 180.0° | 180.0° |
| C20 | C10 | C17 | C25 | 2.5° | 0.3° |
| C10 | C20 | C22 | C27 | 4.5° | 0.0° |
| C20 | C10 | C17 | H36 | 177.5° | 179.8° |
| C10 | C20 | C22 | H43 | 175.5° | 180.0° |
| C21 | C15 | C12 | H33 | 0.1° | 0.0° |
| C21 | C15 | C14 | H34 | 1.2° | 0.0° |
| C15 | C21 | H40 | H42 | 120.0° | 120.0° |
| C15 | C21 | H40 | H41 | 120.0° | 120.0° |
| C15 | C21 | H42 | H41 | 120.0° | 120.0° |
| C20 | C22 | C27 | H43 | 180.0° | 180.0° |
| C20 | C22 | C27 | C25 | 4.2° | 0.3° |
| C20 | C22 | C27 | H48 | 175.8° | 180.0° |
| C18 | C23 | C26 | H44 | 180.0° | 179.9° |
| C18 | C23 | C26 | C24 | 0.0° | 0.3° |
| C18 | C23 | C26 | H47 | 180.0° | 180.0° |
| C19 | C24 | C26 | C23 | 0.3° | 0.3° |
| C19 | C24 | C26 | H45 | 180.0° | 180.0° |
| C19 | C24 | C26 | H47 | 179.7° | 180.0° |
| C17 | C25 | C27 | C22 | 2.9° | 0.3° |
| C17 | C25 | C27 | H46 | 180.0° | 180.0° |
| C17 | C25 | C27 | H48 | 177.1° | 180.0° |
| C23 | C26 | C24 | H47 | 180.0° | 179.7° |
| C26 | C23 | C18 | H37 | 179.7° | 180.0° |
| C23 | C26 | C24 | H45 | 179.6° | 179.7° |
| C26 | C24 | C19 | H38 | 179.6° | 180.0° |
| C24 | C26 | C23 | H44 | 180.0° | 179.8° |
| C22 | C27 | C25 | H48 | 180.0° | 179.7° |
| C27 | C22 | C20 | H39 | 175.5° | 180.0° |
| C22 | C27 | C25 | H46 | 177.1° | 179.7° |
| C27 | C25 | C17 | H36 | 177.8° | 179.9° |
| C25 | C27 | C22 | H43 | 175.9° | 179.7° |
| H29 | C6 | C7 | H31 | 62.7° | 177.3° |
| H29 | C6 | C7 | H30 | 178.3° | 57.3° |
| H28 | C6 | C7 | H31 | 56.6° | 62.7° |
| H28 | C6 | C7 | H30 | 62.3° | 177.3° |
| H32 | C8 | C14 | H34 | 0.3° | 0.0° |
| H36 | C17 | C25 | H46 | 2.1° | 0.1° |
| H37 | C18 | C23 | H44 | 0.3° | 0.0° |
| H38 | C19 | C24 | H45 | 0.4° | 0.0° |
| H39 | C20 | C22 | H43 | 4.5° | 0.0° |
| H40 | C21 | H42 | H41 | 120.0° | 120.0° |
| H43 | C22 | C27 | H48 | 4.1° | 0.0° |
| H44 | C23 | C26 | H47 | 0.0° | 0.1° |
| H45 | C24 | C26 | H47 | 0.4° | 0.0° |
| H46 | C25 | C27 | H48 | 2.9° | 0.0° |
