KFO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.36Å | 1.35Å | |
| C1 | C6 | sing | 1.42Å | 1.41Å | |
| C2 | N3 | sing | 1.35Å | 1.35Å | |
| N3 | N4 | sing | 1.28Å | 1.29Å | |
| N3 | C15 | sing | 1.40Å | 1.41Å | |
| N4 | C5 | doub | 1.32Å | 1.30Å | |
| C5 | C6 | sing | 1.47Å | 1.48Å | |
| C5 | C8 | sing | 1.48Å | 1.49Å | |
| C6 | O7 | doub | 1.22Å | 1.23Å | |
| C8 | N9 | sing | 1.37Å | 1.38Å | Aromatic |
| C8 | C12 | doub | 1.38Å | 1.36Å | Aromatic |
| N9 | N10 | sing | 1.40Å | 1.40Å | Aromatic |
| N9 | C13 | sing | 1.40Å | 1.41Å | |
| N10 | C11 | doub | 1.31Å | 1.31Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
| C13 | C25 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C26 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | O17 | sing | 1.43Å | 1.45Å | |
| C14 | F19 | sing | 1.40Å | 1.41Å | |
| C14 | F20 | sing | 1.40Å | 1.42Å | |
| C14 | F21 | sing | 1.40Å | 1.39Å | |
| C15 | C16 | doub | 1.39Å | 1.38Å | Aromatic |
| C15 | C22 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| O17 | C18 | sing | 1.36Å | 1.38Å | |
| C18 | C24 | doub | 1.39Å | 1.40Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C27 | sing | 1.38Å | 1.41Å | Aromatic |
| C26 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| C27 | C29 | doub | 1.39Å | 1.39Å | Aromatic |
| C27 | F30 | sing | 1.35Å | 1.35Å | |
| C28 | C29 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | H1 | sing | 1.08Å | 1.08Å | |
| C24 | H2 | sing | 1.08Å | 1.08Å | |
| C26 | H3 | sing | 1.08Å | 1.08Å | |
| C28 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C23 | H10 | sing | 1.08Å | 1.08Å | |
| C25 | H11 | sing | 1.08Å | 1.08Å | |
| C29 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.2° | 117.8° |
| C1 | C2 | N3 | 119.9° | 120.8° |
| C2 | C1 | H5 | 120.4° | 121.1° |
| C1 | C2 | H6 | 120.1° | 119.5° |
| C1 | C6 | C5 | 117.2° | 117.2° |
| C1 | C6 | O7 | 119.9° | 121.4° |
| C6 | C1 | H5 | 120.4° | 121.1° |
| C2 | N3 | N4 | 122.5° | 123.3° |
| C2 | N3 | C15 | 122.2° | 118.3° |
| N3 | C2 | H6 | 120.1° | 119.6° |
| N4 | N3 | C15 | 115.3° | 118.3° |
| N3 | N4 | C5 | 124.0° | 122.1° |
| N3 | C15 | C16 | 120.8° | 120.0° |
| N3 | C15 | C22 | 119.6° | 120.1° |
| N4 | C5 | C6 | 117.1° | 118.8° |
| N4 | C5 | C8 | 116.8° | 120.6° |
| C6 | C5 | C8 | 126.0° | 120.6° |
| C5 | C6 | O7 | 122.9° | 121.4° |
| C5 | C8 | N9 | 128.2° | 126.4° |
| C5 | C8 | C12 | 125.3° | 126.5° |
| N9 | C8 | C12 | 106.3° | 107.1° |
| C8 | N9 | N10 | 108.4° | 107.7° |
| C8 | N9 | C13 | 127.9° | 126.1° |
| C8 | C12 | C11 | 108.3° | 107.7° |
| C8 | C12 | H8 | 125.9° | 126.2° |
| N10 | N9 | C13 | 123.6° | 126.2° |
| N9 | N10 | C11 | 107.6° | 108.8° |
| N9 | C13 | C25 | 122.9° | 120.1° |
| N9 | C13 | C26 | 118.9° | 120.1° |
| N10 | C11 | C12 | 109.4° | 108.7° |
| N10 | C11 | H7 | 125.3° | 125.7° |
| C12 | C11 | H7 | 125.3° | 125.6° |
| C11 | C12 | H8 | 125.9° | 126.2° |
| C25 | C13 | C26 | 118.2° | 119.9° |
| C13 | C25 | C27 | 119.6° | 119.9° |
| C13 | C25 | H11 | 120.2° | 120.1° |
| C13 | C26 | C28 | 121.6° | 120.0° |
| C13 | C26 | H3 | 119.2° | 120.0° |
| O17 | C14 | F19 | 110.2° | 109.5° |
| O17 | C14 | F20 | 111.1° | 109.5° |
| O17 | C14 | F21 | 109.3° | 109.5° |
| C14 | O17 | C18 | 122.4° | 117.1° |
| F19 | C14 | F20 | 113.8° | 109.5° |
| F19 | C14 | F21 | 105.9° | 109.4° |
| F20 | C14 | F21 | 106.4° | 109.5° |
| C16 | C15 | C22 | 119.5° | 119.9° |
| C15 | C16 | C18 | 120.8° | 119.9° |
| C15 | C16 | H9 | 119.6° | 120.0° |
| C15 | C22 | C23 | 120.5° | 120.0° |
| C15 | C22 | H1 | 119.8° | 120.0° |
| C16 | C18 | O17 | 119.0° | 120.1° |
| C16 | C18 | C24 | 119.7° | 120.0° |
| C18 | C16 | H9 | 119.6° | 120.1° |
| O17 | C18 | C24 | 121.3° | 120.0° |
| C18 | C24 | C23 | 119.8° | 120.0° |
| C18 | C24 | H2 | 120.1° | 120.0° |
| C22 | C23 | C24 | 119.8° | 120.2° |
| C23 | C22 | H1 | 119.7° | 119.9° |
| C22 | C23 | H10 | 120.1° | 119.9° |
| C23 | C24 | H2 | 120.1° | 120.0° |
| C24 | C23 | H10 | 120.1° | 119.9° |
| C25 | C27 | C29 | 122.0° | 120.0° |
| C25 | C27 | F30 | 119.4° | 120.0° |
| C27 | C25 | H11 | 120.2° | 120.0° |
| C26 | C28 | C29 | 120.8° | 120.1° |
| C28 | C26 | H3 | 119.2° | 120.0° |
| C26 | C28 | H4 | 119.6° | 120.0° |
| C29 | C27 | F30 | 118.6° | 120.0° |
| C27 | C29 | C28 | 117.8° | 120.2° |
| C27 | C29 | H12 | 121.1° | 119.9° |
| C29 | C28 | H4 | 119.6° | 120.0° |
| C28 | C29 | H12 | 121.1° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H5 | 180.0° | 179.5° |
| C1 | C2 | N3 | H6 | 180.0° | 180.0° |
| C1 | C2 | N3 | N4 | 2.5° | 0.0° |
| C1 | C2 | N3 | C15 | 179.2° | 179.7° |
| C2 | C1 | C6 | C5 | 1.9° | 0.8° |
| C2 | C1 | C6 | O7 | 178.1° | 179.3° |
| C6 | C1 | C2 | N3 | 2.3° | 0.5° |
| C1 | C6 | C5 | N4 | 1.7° | 0.5° |
| C1 | C6 | C5 | O7 | 180.0° | 179.9° |
| C1 | C6 | C5 | C8 | 178.5° | 180.0° |
| C6 | C1 | C2 | H6 | 177.7° | 179.5° |
| C2 | N3 | N4 | C15 | 178.4° | 179.8° |
| C2 | N3 | N4 | C5 | 2.4° | 0.2° |
| C2 | N3 | C15 | C16 | 39.0° | 172.6° |
| C2 | N3 | C15 | C22 | 144.2° | 7.2° |
| N3 | C2 | C1 | H5 | 177.8° | 180.0° |
| N3 | N4 | C5 | C6 | 2.0° | 0.0° |
| N3 | N4 | C5 | C8 | 179.1° | 179.5° |
| N4 | N3 | C15 | C16 | 139.4° | 7.7° |
| N4 | N3 | C15 | C22 | 37.4° | 172.6° |
| N4 | N3 | C2 | H6 | 177.5° | 180.0° |
| C15 | N3 | N4 | C5 | 179.1° | 180.0° |
| N3 | C15 | C16 | C22 | 176.8° | 179.7° |
| N3 | C15 | C16 | C18 | 177.1° | 180.0° |
| N3 | C15 | C22 | C23 | 178.8° | 180.0° |
| N3 | C15 | C22 | H1 | 1.3° | 0.0° |
| C15 | N3 | C2 | H6 | 0.8° | 0.2° |
| N3 | C15 | C16 | H9 | 2.9° | 0.1° |
| N4 | C5 | C6 | C8 | 176.9° | 179.4° |
| N4 | C5 | C6 | O7 | 178.3° | 179.5° |
| N4 | C5 | C8 | N9 | 31.6° | 39.8° |
| N4 | C5 | C8 | C12 | 144.1° | 140.0° |
| C6 | C5 | C8 | N9 | 151.6° | 140.7° |
| C6 | C5 | C8 | C12 | 32.8° | 39.5° |
| C5 | C6 | C1 | H5 | 178.1° | 179.7° |
| C8 | C5 | C6 | O7 | 1.4° | 0.1° |
| C5 | C8 | N9 | C12 | 176.3° | 179.8° |
| C5 | C8 | N9 | N10 | 178.5° | 180.0° |
| C5 | C8 | N9 | C13 | 5.3° | 0.2° |
| C5 | C8 | C12 | C11 | 178.0° | 179.8° |
| C5 | C8 | C12 | H8 | 2.0° | 0.1° |
| O7 | C6 | C1 | H5 | 1.9° | 0.2° |
| C8 | N9 | N10 | C13 | 176.4° | 179.9° |
| C8 | N9 | N10 | C11 | 2.0° | 0.0° |
| N9 | C8 | C12 | C11 | 1.6° | 0.3° |
| C8 | N9 | C13 | C25 | 119.7° | 138.6° |
| C8 | N9 | C13 | C26 | 60.8° | 41.8° |
| N9 | C8 | C12 | H8 | 178.4° | 179.8° |
| C12 | C8 | N9 | N10 | 2.2° | 0.2° |
| C12 | C8 | N9 | C13 | 178.4° | 179.7° |
| C8 | C12 | C11 | N10 | 0.3° | 0.4° |
| C8 | C12 | C11 | H8 | 180.0° | 179.9° |
| C8 | C12 | C11 | H7 | 179.7° | 179.9° |
| N9 | N10 | C11 | C12 | 1.0° | 0.3° |
| N10 | N9 | C13 | C25 | 64.6° | 41.2° |
| N10 | N9 | C13 | C26 | 114.9° | 138.4° |
| N9 | N10 | C11 | H7 | 179.0° | 180.0° |
| C13 | N9 | N10 | C11 | 178.4° | 179.9° |
| N9 | C13 | C25 | C26 | 179.5° | 179.6° |
| N9 | C13 | C25 | C27 | 179.2° | 179.7° |
| N9 | C13 | C26 | C28 | 179.9° | 179.7° |
| N9 | C13 | C26 | H3 | 0.2° | 0.3° |
| N9 | C13 | C25 | H11 | 0.8° | 0.4° |
| N10 | C11 | C12 | H7 | 180.0° | 179.8° |
| N10 | C11 | C12 | H8 | 179.7° | 179.7° |
| C13 | C25 | C27 | H11 | 180.0° | 179.8° |
| C25 | C13 | C26 | C28 | 0.6° | 0.1° |
| C13 | C25 | C27 | C29 | 0.7° | 0.1° |
| C13 | C25 | C27 | F30 | 177.6° | 180.0° |
| C25 | C13 | C26 | H3 | 179.4° | 179.9° |
| C26 | C13 | C25 | C27 | 0.3° | 0.1° |
| C13 | C26 | C28 | H3 | 180.0° | 180.0° |
| C13 | C26 | C28 | C29 | 1.2° | 0.0° |
| C13 | C26 | C28 | H4 | 178.7° | 180.0° |
| C26 | C13 | C25 | H11 | 179.7° | 180.0° |
| O17 | C14 | F19 | F20 | 125.5° | 120.0° |
| O17 | C14 | F19 | F21 | 118.0° | 120.0° |
| O17 | C14 | F20 | F21 | 118.8° | 120.0° |
| C14 | O17 | C18 | C16 | 98.2° | 180.0° |
| C14 | O17 | C18 | C24 | 83.7° | 0.1° |
| F19 | C14 | F20 | F21 | 116.2° | 120.0° |
| F19 | C14 | O17 | C18 | 47.2° | 59.9° |
| F20 | C14 | O17 | C18 | 79.8° | 180.0° |
| F21 | C14 | O17 | C18 | 163.2° | 60.0° |
| C15 | C16 | C18 | H9 | 180.0° | 179.9° |
| C15 | C16 | C18 | O17 | 179.6° | 179.9° |
| C15 | C16 | C18 | C24 | 1.4° | 0.0° |
| C16 | C15 | C22 | C23 | 1.9° | 0.3° |
| C16 | C15 | C22 | H1 | 178.1° | 179.7° |
| C22 | C15 | C16 | C18 | 0.3° | 0.3° |
| C15 | C22 | C23 | H1 | 180.0° | 180.0° |
| C15 | C22 | C23 | C24 | 1.8° | 0.1° |
| C22 | C15 | C16 | H9 | 179.7° | 179.7° |
| C15 | C22 | C23 | H10 | 178.2° | 180.0° |
| C16 | C18 | O17 | C24 | 178.2° | 179.9° |
| C16 | C18 | C24 | C23 | 1.5° | 0.2° |
| C16 | C18 | C24 | H2 | 178.5° | 180.0° |
| O17 | C18 | C24 | C23 | 179.7° | 179.8° |
| O17 | C18 | C24 | H2 | 0.3° | 0.0° |
| O17 | C18 | C16 | H9 | 0.4° | 0.1° |
| C18 | C24 | C23 | C22 | 0.0° | 0.2° |
| C18 | C24 | C23 | H2 | 180.0° | 179.8° |
| C24 | C18 | C16 | H9 | 178.6° | 179.9° |
| C18 | C24 | C23 | H10 | 179.9° | 179.7° |
| C22 | C23 | C24 | H10 | 180.0° | 179.9° |
| C22 | C23 | C24 | H2 | 179.9° | 180.0° |
| C24 | C23 | C22 | H1 | 178.3° | 179.9° |
| C25 | C27 | C29 | F30 | 178.3° | 179.9° |
| C25 | C27 | C29 | C28 | 0.1° | 0.1° |
| C25 | C27 | C29 | H12 | 179.9° | 179.9° |
| C26 | C28 | C29 | C27 | 0.9° | 0.1° |
| C26 | C28 | C29 | H4 | 180.0° | 180.0° |
| C26 | C28 | C29 | H12 | 179.1° | 180.0° |
| C27 | C29 | C28 | H12 | 180.0° | 180.0° |
| C27 | C29 | C28 | H4 | 179.1° | 180.0° |
| C29 | C27 | C25 | H11 | 179.3° | 180.0° |
| F30 | C27 | C29 | C28 | 178.2° | 180.0° |
| F30 | C27 | C25 | H11 | 2.4° | 0.1° |
| F30 | C27 | C29 | H12 | 1.8° | 0.0° |
| C29 | C28 | C26 | H3 | 178.8° | 180.0° |
| H1 | C22 | C23 | H10 | 1.8° | 0.0° |
| H2 | C24 | C23 | H10 | 0.1° | 0.1° |
| H3 | C26 | C28 | H4 | 1.3° | 0.0° |
| H4 | C28 | C29 | H12 | 0.9° | 0.0° |
| H5 | C1 | C2 | H6 | 2.3° | 0.0° |
| H7 | C11 | C12 | H8 | 0.3° | 0.0° |
