KB6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.43Å | Aromatic |
| C3 | C4 | doub | 1.40Å | 1.44Å | Aromatic |
| C3 | C8 | sing | 1.48Å | 1.47Å | |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.42Å | Aromatic |
| C6 | F7 | sing | 1.35Å | 1.30Å | |
| C8 | N9 | doub | 1.31Å | 1.30Å | Aromatic |
| C8 | O12 | sing | 1.34Å | 1.42Å | Aromatic |
| N9 | C10 | sing | 1.34Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.35Å | 1.41Å | Aromatic |
| C10 | C14 | sing | 1.51Å | 1.55Å | |
| C11 | O12 | sing | 1.35Å | 1.39Å | Aromatic |
| C11 | C13 | sing | 1.51Å | 1.51Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C15 | O26 | sing | 1.43Å | 1.41Å | |
| C16 | C17 | doub | 1.39Å | 1.44Å | Aromatic |
| C16 | C19 | sing | 1.36Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.36Å | 1.38Å | Aromatic |
| C18 | C21 | doub | 1.40Å | 1.43Å | Aromatic |
| C19 | C20 | doub | 1.40Å | 1.41Å | Aromatic |
| C20 | C21 | sing | 1.42Å | 1.43Å | Aromatic |
| C20 | C25 | sing | 1.41Å | 1.42Å | Aromatic |
| C21 | C22 | sing | 1.40Å | 1.43Å | Aromatic |
| C22 | N23 | doub | 1.31Å | 1.33Å | Aromatic |
| N23 | C24 | sing | 1.33Å | 1.36Å | Aromatic |
| C24 | C25 | doub | 1.37Å | 1.39Å | Aromatic |
| C24 | O26 | sing | 1.36Å | 1.34Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C17 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| C22 | H16 | sing | 1.08Å | 1.08Å | |
| C25 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 118.2° | 120.2° |
| C1 | C2 | C3 | 118.6° | 119.8° |
| C2 | C1 | H1 | 120.9° | 119.9° |
| C1 | C2 | H2 | 120.7° | 120.1° |
| C1 | C6 | C5 | 125.0° | 120.2° |
| C1 | C6 | F7 | 115.5° | 119.9° |
| C6 | C1 | H1 | 120.9° | 119.9° |
| C2 | C3 | C4 | 122.7° | 119.7° |
| C2 | C3 | C8 | 117.2° | 120.1° |
| C3 | C2 | H2 | 120.7° | 120.1° |
| C4 | C3 | C8 | 120.2° | 120.2° |
| C3 | C4 | C5 | 118.5° | 120.0° |
| C3 | C4 | H3 | 120.7° | 120.0° |
| C3 | C8 | N9 | 125.9° | 125.7° |
| C3 | C8 | O12 | 119.0° | 125.8° |
| C4 | C5 | C6 | 117.1° | 120.1° |
| C5 | C4 | H3 | 120.8° | 120.1° |
| C4 | C5 | H4 | 121.4° | 120.0° |
| C5 | C6 | F7 | 119.5° | 119.9° |
| C6 | C5 | H4 | 121.4° | 119.9° |
| N9 | C8 | O12 | 115.1° | 108.5° |
| C8 | N9 | C10 | 105.3° | 108.6° |
| C8 | O12 | C11 | 102.5° | 107.7° |
| N9 | C10 | C11 | 108.9° | 107.9° |
| N9 | C10 | C14 | 120.3° | 126.0° |
| C11 | C10 | C14 | 130.8° | 126.1° |
| C10 | C11 | O12 | 108.2° | 107.3° |
| C10 | C11 | C13 | 134.7° | 126.3° |
| C10 | C14 | C15 | 112.6° | 109.5° |
| C10 | C14 | H8 | 108.7° | 109.5° |
| C10 | C14 | H9 | 108.7° | 109.5° |
| O12 | C11 | C13 | 117.1° | 126.4° |
| C11 | C13 | H5 | 109.5° | 109.4° |
| C11 | C13 | H6 | 109.5° | 109.4° |
| C11 | C13 | H7 | 109.5° | 109.5° |
| C14 | C15 | O26 | 107.6° | 109.5° |
| C15 | C14 | H8 | 108.7° | 109.4° |
| C15 | C14 | H9 | 108.7° | 109.5° |
| C14 | C15 | H10 | 109.9° | 109.5° |
| C14 | C15 | H11 | 110.0° | 109.5° |
| C15 | O26 | C24 | 114.7° | 117.0° |
| O26 | C15 | H10 | 109.9° | 109.4° |
| O26 | C15 | H11 | 109.9° | 109.5° |
| C17 | C16 | C19 | 124.7° | 121.0° |
| C16 | C17 | C18 | 115.9° | 121.1° |
| C17 | C16 | H12 | 117.7° | 119.4° |
| C16 | C17 | H13 | 122.0° | 119.5° |
| C16 | C19 | C20 | 118.3° | 119.5° |
| C19 | C16 | H12 | 117.6° | 119.5° |
| C16 | C19 | H15 | 120.8° | 120.3° |
| C17 | C18 | C21 | 121.2° | 119.5° |
| C18 | C17 | H13 | 122.0° | 119.4° |
| C17 | C18 | H14 | 119.4° | 120.2° |
| C18 | C21 | C20 | 121.4° | 119.3° |
| C18 | C21 | C22 | 120.1° | 122.0° |
| C21 | C18 | H14 | 119.4° | 120.2° |
| C19 | C20 | C21 | 118.2° | 119.6° |
| C19 | C20 | C25 | 123.4° | 122.2° |
| C20 | C19 | H15 | 120.8° | 120.3° |
| C21 | C20 | C25 | 118.2° | 118.3° |
| C20 | C21 | C22 | 118.5° | 118.7° |
| C20 | C25 | C24 | 117.4° | 118.6° |
| C20 | C25 | H17 | 121.3° | 120.7° |
| C21 | C22 | N23 | 122.7° | 119.9° |
| C21 | C22 | H16 | 118.6° | 120.0° |
| C22 | N23 | C24 | 117.8° | 122.7° |
| N23 | C22 | H16 | 118.7° | 120.0° |
| N23 | C24 | C25 | 125.4° | 121.8° |
| N23 | C24 | O26 | 114.0° | 119.1° |
| C25 | C24 | O26 | 120.6° | 119.1° |
| C24 | C25 | H17 | 121.3° | 120.7° |
| H5 | C13 | H6 | 109.5° | 109.5° |
| H5 | C13 | H7 | 109.4° | 109.6° |
| H6 | C13 | H7 | 109.5° | 109.4° |
| H8 | C14 | H9 | 109.5° | 109.4° |
| H10 | C15 | H11 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.5° | 0.0° |
| C1 | C2 | C3 | C8 | 179.8° | 179.9° |
| C2 | C1 | C6 | C5 | 0.6° | 0.0° |
| C2 | C1 | C6 | F7 | 179.1° | 180.0° |
| C6 | C1 | C2 | C3 | 0.4° | 0.0° |
| C1 | C6 | C5 | C4 | 0.9° | 0.0° |
| C1 | C6 | C5 | F7 | 178.4° | 180.0° |
| C6 | C1 | C2 | H2 | 179.6° | 180.0° |
| C1 | C6 | C5 | H4 | 179.2° | 180.0° |
| C2 | C3 | C4 | C8 | 179.3° | 179.9° |
| C2 | C3 | C4 | C5 | 0.8° | 0.1° |
| C2 | C3 | C8 | N9 | 177.3° | 180.0° |
| C2 | C3 | C8 | O12 | 3.4° | 0.3° |
| C3 | C2 | C1 | H1 | 179.6° | 179.7° |
| C2 | C3 | C4 | H3 | 179.2° | 180.0° |
| C3 | C4 | C5 | H3 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.9° | 0.1° |
| C4 | C3 | C8 | N9 | 2.0° | 0.1° |
| C4 | C3 | C8 | O12 | 177.3° | 179.6° |
| C4 | C3 | C2 | H2 | 179.5° | 179.9° |
| C3 | C4 | C5 | H4 | 179.1° | 180.0° |
| C8 | C3 | C4 | C5 | 180.0° | 180.0° |
| C3 | C8 | N9 | O12 | 179.3° | 179.8° |
| C3 | C8 | N9 | C10 | 178.3° | 180.0° |
| C3 | C8 | O12 | C11 | 178.9° | 179.8° |
| C8 | C3 | C2 | H2 | 0.2° | 0.0° |
| C8 | C3 | C4 | H3 | 0.1° | 0.1° |
| C4 | C5 | C6 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | F7 | 179.3° | 180.0° |
| C5 | C6 | C1 | H1 | 179.4° | 179.7° |
| C6 | C5 | C4 | H3 | 179.1° | 180.0° |
| F7 | C6 | C1 | H1 | 0.9° | 0.3° |
| F7 | C6 | C5 | H4 | 0.8° | 0.0° |
| C8 | N9 | C10 | C11 | 2.0° | 0.0° |
| C8 | N9 | C10 | C14 | 179.7° | 180.0° |
| N9 | C8 | O12 | C11 | 1.7° | 0.4° |
| O12 | C8 | N9 | C10 | 2.3° | 0.3° |
| C8 | O12 | C11 | C10 | 0.2° | 0.4° |
| C8 | O12 | C11 | C13 | 179.3° | 179.8° |
| N9 | C10 | C11 | C14 | 177.3° | 180.0° |
| N9 | C10 | C11 | O12 | 1.1° | 0.3° |
| N9 | C10 | C11 | C13 | 179.5° | 179.9° |
| N9 | C10 | C14 | C15 | 107.1° | 90.1° |
| N9 | C10 | C14 | H8 | 132.4° | 150.0° |
| N9 | C10 | C14 | H9 | 13.4° | 30.0° |
| C10 | C11 | O12 | C13 | 179.5° | 179.8° |
| C11 | C10 | C14 | C15 | 75.8° | 90.0° |
| C10 | C11 | C13 | H5 | 179.4° | 90.0° |
| C10 | C11 | C13 | H6 | 60.6° | 150.0° |
| C10 | C11 | C13 | H7 | 59.4° | 30.0° |
| C11 | C10 | C14 | H8 | 44.7° | 30.0° |
| C11 | C10 | C14 | H9 | 163.7° | 150.0° |
| C14 | C10 | C11 | O12 | 178.4° | 179.8° |
| C14 | C10 | C11 | C13 | 2.1° | 0.0° |
| C10 | C14 | C15 | H8 | 120.5° | 120.0° |
| C10 | C14 | C15 | H9 | 120.5° | 120.1° |
| C10 | C14 | C15 | O26 | 51.4° | 180.0° |
| C10 | C14 | H8 | H9 | 118.5° | 120.1° |
| C10 | C14 | C15 | H10 | 171.1° | 60.1° |
| C10 | C14 | C15 | H11 | 68.4° | 59.9° |
| O12 | C11 | C13 | H5 | 0.0° | 89.7° |
| O12 | C11 | C13 | H6 | 120.0° | 30.3° |
| O12 | C11 | C13 | H7 | 120.0° | 150.2° |
| C11 | C13 | H5 | H6 | 120.0° | 119.9° |
| C11 | C13 | H5 | H7 | 120.0° | 120.0° |
| C11 | C13 | H6 | H7 | 120.0° | 120.0° |
| C14 | C15 | O26 | H10 | 119.7° | 120.0° |
| C14 | C15 | O26 | H11 | 119.7° | 120.0° |
| C14 | C15 | O26 | C24 | 176.5° | 180.0° |
| C15 | C14 | H8 | H9 | 118.6° | 120.0° |
| C14 | C15 | H10 | H11 | 120.9° | 120.0° |
| C15 | O26 | C24 | N23 | 1.4° | 0.0° |
| C15 | O26 | C24 | C25 | 179.5° | 180.0° |
| O26 | C15 | C14 | H8 | 69.1° | 60.0° |
| O26 | C15 | C14 | H9 | 171.8° | 59.9° |
| O26 | C15 | H10 | H11 | 120.9° | 120.0° |
| C17 | C16 | C19 | H12 | 180.0° | 179.7° |
| C16 | C17 | C18 | H13 | 180.0° | 179.9° |
| C16 | C17 | C18 | C21 | 3.4° | 0.0° |
| C17 | C16 | C19 | C20 | 2.4° | 0.1° |
| C16 | C17 | C18 | H14 | 176.6° | 179.9° |
| C17 | C16 | C19 | H15 | 177.6° | 180.0° |
| C19 | C16 | C17 | C18 | 1.5° | 0.1° |
| C16 | C19 | C20 | H15 | 180.0° | 179.9° |
| C16 | C19 | C20 | C21 | 4.2° | 0.1° |
| C16 | C19 | C20 | C25 | 179.4° | 180.0° |
| C19 | C16 | C17 | H13 | 178.5° | 180.0° |
| C17 | C18 | C21 | H14 | 180.0° | 179.9° |
| C17 | C18 | C21 | C20 | 1.7° | 0.0° |
| C17 | C18 | C21 | C22 | 179.0° | 180.0° |
| C18 | C17 | C16 | H12 | 178.5° | 179.7° |
| C18 | C21 | C20 | C19 | 2.3° | 0.0° |
| C18 | C21 | C20 | C22 | 179.3° | 180.0° |
| C18 | C21 | C20 | C25 | 177.8° | 179.9° |
| C18 | C21 | C22 | N23 | 180.0° | 180.0° |
| C21 | C18 | C17 | H13 | 176.6° | 179.9° |
| C18 | C21 | C22 | H16 | 0.0° | 0.1° |
| C19 | C20 | C21 | C25 | 175.5° | 180.0° |
| C19 | C20 | C21 | C22 | 177.0° | 180.0° |
| C19 | C20 | C25 | C24 | 177.6° | 180.0° |
| C20 | C19 | C16 | H12 | 177.6° | 179.7° |
| C19 | C20 | C25 | H17 | 2.3° | 0.0° |
| C20 | C21 | C22 | N23 | 0.7° | 0.0° |
| C21 | C20 | C25 | C24 | 2.4° | 0.1° |
| C20 | C21 | C18 | H14 | 178.3° | 180.0° |
| C21 | C20 | C19 | H15 | 175.8° | 180.0° |
| C20 | C21 | C22 | H16 | 179.3° | 180.0° |
| C21 | C20 | C25 | H17 | 177.5° | 180.0° |
| C25 | C20 | C21 | C22 | 1.6° | 0.0° |
| C20 | C25 | C24 | N23 | 1.2° | 0.0° |
| C20 | C25 | C24 | H17 | 180.0° | 179.9° |
| C20 | C25 | C24 | O26 | 176.6° | 179.9° |
| C25 | C20 | C19 | H15 | 0.6° | 0.1° |
| C21 | C22 | N23 | H16 | 180.0° | 179.9° |
| C21 | C22 | N23 | C24 | 2.0° | 0.1° |
| C22 | C21 | C18 | H14 | 1.0° | 0.1° |
| C22 | N23 | C24 | C25 | 1.0° | 0.0° |
| C22 | N23 | C24 | O26 | 179.0° | 180.0° |
| N23 | C24 | C25 | O26 | 177.8° | 180.0° |
| C24 | N23 | C22 | H16 | 178.0° | 180.0° |
| N23 | C24 | C25 | H17 | 178.7° | 180.0° |
| C24 | O26 | C15 | H10 | 63.8° | 60.0° |
| C24 | O26 | C15 | H11 | 56.8° | 60.0° |
| O26 | C24 | C25 | H17 | 3.4° | 0.0° |
| H1 | C1 | C2 | H2 | 0.4° | 0.3° |
| H3 | C4 | C5 | H4 | 0.9° | 0.0° |
| H5 | C13 | H6 | H7 | 120.0° | 120.1° |
| H8 | C14 | C15 | H10 | 50.6° | 180.0° |
| H8 | C14 | C15 | H11 | 171.2° | 60.1° |
| H9 | C14 | C15 | H10 | 68.4° | 60.0° |
| H9 | C14 | C15 | H11 | 52.1° | NaN° |
| H12 | C16 | C17 | H13 | 1.4° | 0.4° |
| H12 | C16 | C19 | H15 | 2.4° | 0.3° |
| H13 | C17 | C18 | H14 | 3.4° | 0.0° |
