KBF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | doub | 1.36Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.41Å | 1.42Å | Aromatic |
| C15 | C16 | sing | 1.54Å | 1.52Å | |
| C15 | C14 | sing | 1.55Å | 1.52Å | |
| C5 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C2 | C3 | doub | 1.40Å | 1.42Å | Aromatic |
| C2 | C1 | sing | 1.36Å | 1.38Å | Aromatic |
| C3 | C8 | sing | 1.42Å | 1.42Å | Aromatic |
| O1 | C1 | sing | 1.36Å | 1.37Å | |
| C16 | O3 | sing | 1.44Å | 1.42Å | |
| C1 | C10 | doub | 1.41Å | 1.44Å | Aromatic |
| C14 | C13 | sing | 1.55Å | 1.53Å | |
| C6 | C7 | doub | 1.36Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.41Å | 1.42Å | Aromatic |
| C8 | C9 | doub | 1.40Å | 1.42Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.48Å | 1.44Å | |
| O3 | C13 | sing | 1.44Å | 1.43Å | |
| C13 | C12 | sing | 1.53Å | 1.54Å | |
| N | C11 | sing | 1.35Å | 1.37Å | |
| N | C12 | sing | 1.47Å | 1.48Å | |
| C11 | O2 | doub | 1.22Å | 1.23Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| O1 | H22 | sing | 0.97Å | 0.95Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| N | H21 | sing | 0.97Å | 1.00Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | C3 | 120.6° | 119.7° |
| C4 | C5 | C6 | 120.3° | 121.0° |
| C5 | C4 | H2 | 119.7° | 120.1° |
| C4 | C5 | H3 | 119.8° | 119.5° |
| C4 | C3 | C2 | 122.0° | 121.0° |
| C4 | C3 | C8 | 119.0° | 119.2° |
| C3 | C4 | H2 | 119.7° | 120.2° |
| C16 | C15 | C14 | 102.7° | 104.2° |
| C15 | C16 | O3 | 106.0° | 107.3° |
| C16 | C15 | H12 | 111.2° | 110.5° |
| C16 | C15 | H13 | 111.1° | 110.5° |
| C15 | C16 | H15 | 110.3° | 109.9° |
| C15 | C16 | H14 | 110.3° | 109.9° |
| C15 | C14 | C13 | 103.0° | 102.1° |
| C14 | C15 | H12 | 111.1° | 110.5° |
| C14 | C15 | H13 | 111.1° | 110.5° |
| C15 | C14 | H10 | 111.1° | 110.9° |
| C15 | C14 | H11 | 111.1° | 110.9° |
| C5 | C6 | C7 | 120.2° | 120.9° |
| C6 | C5 | H3 | 119.8° | 119.5° |
| C5 | C6 | H4 | 119.9° | 119.5° |
| C3 | C2 | C1 | 120.4° | 120.0° |
| C2 | C3 | C8 | 119.0° | 119.8° |
| C3 | C2 | H1 | 119.8° | 120.1° |
| C2 | C1 | O1 | 116.2° | 119.7° |
| C2 | C1 | C10 | 121.7° | 120.6° |
| C1 | C2 | H1 | 119.8° | 120.0° |
| C3 | C8 | C7 | 119.2° | 119.4° |
| C3 | C8 | C9 | 119.4° | 119.5° |
| O1 | C1 | C10 | 122.1° | 119.7° |
| C1 | O1 | H22 | 109.5° | 114.0° |
| C16 | O3 | C13 | 109.9° | 107.0° |
| O3 | C16 | H15 | 110.3° | 109.8° |
| O3 | C16 | H14 | 110.3° | 109.9° |
| C1 | C10 | C9 | 117.4° | 120.5° |
| C1 | C10 | C11 | 123.9° | 119.8° |
| C14 | C13 | O3 | 107.2° | 103.5° |
| C14 | C13 | C12 | 112.9° | 110.6° |
| C13 | C14 | H10 | 111.1° | 110.9° |
| C13 | C14 | H11 | 111.1° | 110.9° |
| C14 | C13 | H9 | 108.6° | 110.6° |
| C6 | C7 | C8 | 120.6° | 119.7° |
| C7 | C6 | H4 | 119.9° | 119.6° |
| C6 | C7 | H5 | 119.7° | 120.1° |
| C7 | C8 | C9 | 121.4° | 121.1° |
| C8 | C7 | H5 | 119.7° | 120.2° |
| C8 | C9 | C10 | 122.1° | 119.5° |
| C8 | C9 | H6 | 119.0° | 120.2° |
| C9 | C10 | C11 | 118.7° | 119.8° |
| C10 | C9 | H6 | 119.0° | 120.2° |
| C10 | C11 | N | 120.4° | 120.0° |
| C10 | C11 | O2 | 122.9° | 120.0° |
| O3 | C13 | C12 | 109.7° | 110.6° |
| O3 | C13 | H9 | 109.9° | 110.7° |
| C13 | C12 | N | 107.6° | 109.4° |
| C13 | C12 | H8 | 109.9° | 109.5° |
| C13 | C12 | H7 | 109.9° | 109.4° |
| C12 | C13 | H9 | 108.5° | 110.6° |
| C11 | N | C12 | 125.4° | 120.0° |
| N | C11 | O2 | 116.7° | 120.0° |
| C11 | N | H21 | 117.3° | 120.0° |
| C12 | N | H21 | 117.3° | 120.0° |
| N | C12 | H8 | 109.9° | 109.5° |
| N | C12 | H7 | 109.9° | 109.5° |
| H8 | C12 | H7 | 109.5° | 109.5° |
| H12 | C15 | H13 | 109.4° | 110.5° |
| H10 | C14 | H11 | 109.5° | 110.9° |
| H15 | C16 | H14 | 109.5° | 110.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | C3 | H2 | 180.0° | 180.0° |
| C4 | C5 | C6 | H3 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 180.0° | 179.7° |
| C5 | C4 | C3 | C8 | 0.1° | 0.0° |
| C4 | C5 | C6 | C7 | 0.0° | 0.0° |
| C4 | C5 | C6 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.0° |
| C4 | C3 | C2 | C8 | 180.0° | 179.7° |
| C4 | C3 | C2 | C1 | 180.0° | 179.8° |
| C4 | C3 | C8 | C7 | 0.1° | 0.0° |
| C4 | C3 | C8 | C9 | 180.0° | 180.0° |
| C3 | C4 | C5 | H3 | 180.0° | 180.0° |
| C4 | C3 | C2 | H1 | 0.1° | 0.3° |
| C16 | C15 | C14 | H12 | 118.9° | 118.7° |
| C16 | C15 | C14 | H13 | 118.9° | 118.7° |
| C15 | C16 | O3 | H15 | 119.5° | 119.4° |
| C15 | C16 | O3 | H14 | 119.5° | 119.5° |
| C16 | C15 | C14 | C13 | 31.2° | 20.9° |
| C15 | C16 | O3 | C13 | 20.5° | 26.5° |
| C16 | C15 | H12 | H13 | 123.1° | 122.7° |
| C16 | C15 | C14 | H10 | 150.2° | 97.3° |
| C16 | C15 | C14 | H11 | 87.7° | 139.1° |
| C15 | C16 | H15 | H14 | 121.6° | 121.1° |
| C14 | C15 | C16 | O3 | 32.4° | 2.0° |
| C15 | C14 | C13 | H10 | 119.0° | 118.2° |
| C15 | C14 | C13 | H11 | 118.9° | 118.2° |
| C15 | C14 | C13 | O3 | 20.2° | 37.0° |
| C15 | C14 | C13 | C12 | 100.7° | 155.5° |
| C14 | C15 | H12 | H13 | 123.1° | 122.6° |
| C15 | C14 | H10 | H11 | 123.0° | 123.6° |
| C15 | C14 | C13 | H9 | 138.9° | 81.6° |
| C14 | C15 | C16 | H15 | 87.0° | 117.4° |
| C14 | C15 | C16 | H14 | 151.9° | 121.5° |
| C5 | C6 | C7 | H4 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.0° | 0.0° |
| C6 | C5 | C4 | H2 | 180.0° | 180.0° |
| C5 | C6 | C7 | H5 | 179.9° | 180.0° |
| C3 | C2 | C1 | H1 | 180.0° | 179.4° |
| C3 | C2 | C1 | O1 | 180.0° | 179.7° |
| C3 | C2 | C1 | C10 | 0.1° | 0.5° |
| C2 | C3 | C8 | C7 | 180.0° | 179.7° |
| C2 | C3 | C8 | C9 | 0.0° | 0.3° |
| C2 | C3 | C4 | H2 | 0.1° | 0.3° |
| C1 | C2 | C3 | C8 | 0.0° | 0.5° |
| C2 | C1 | O1 | C10 | 179.9° | 179.8° |
| C2 | C1 | C10 | C9 | 0.1° | 0.3° |
| C2 | C1 | C10 | C11 | 180.0° | 179.8° |
| C2 | C1 | O1 | H22 | 180.0° | 90.2° |
| C3 | C8 | C7 | C6 | 0.0° | 0.0° |
| C3 | C8 | C7 | C9 | 179.9° | 180.0° |
| C3 | C8 | C9 | C10 | 0.0° | 0.1° |
| C8 | C3 | C4 | H2 | 179.9° | 180.0° |
| C3 | C8 | C7 | H5 | 180.0° | 180.0° |
| C3 | C8 | C9 | H6 | 180.0° | 179.9° |
| C8 | C3 | C2 | H1 | 180.0° | 180.0° |
| O1 | C1 | C10 | C9 | 180.0° | 179.9° |
| O1 | C1 | C10 | C11 | 0.0° | 0.0° |
| O1 | C1 | C2 | H1 | 0.0° | 0.2° |
| C16 | O3 | C13 | C14 | 0.0° | 40.0° |
| C16 | O3 | C13 | C12 | 122.9° | 158.5° |
| O3 | C16 | C15 | H12 | 86.5° | 120.7° |
| O3 | C16 | C15 | H13 | 151.3° | 116.6° |
| C16 | O3 | C13 | H9 | 117.9° | 78.5° |
| O3 | C16 | H15 | H14 | 121.6° | 121.1° |
| C1 | C10 | C9 | C8 | 0.1° | 0.1° |
| C1 | C10 | C9 | C11 | 179.9° | 180.0° |
| C1 | C10 | C11 | N | 11.0° | 180.0° |
| C1 | C10 | C11 | O2 | 169.4° | 0.0° |
| C1 | C10 | C9 | H6 | 179.9° | 179.9° |
| C10 | C1 | O1 | H22 | 0.1° | 90.0° |
| C10 | C1 | C2 | H1 | 179.9° | 180.0° |
| C14 | C13 | O3 | C12 | 122.9° | 118.5° |
| C14 | C13 | O3 | H9 | 117.9° | 118.5° |
| C14 | C13 | C12 | H9 | 120.5° | 122.9° |
| C14 | C13 | C12 | N | 61.0° | 180.0° |
| C14 | C13 | C12 | H8 | 58.7° | 60.0° |
| C14 | C13 | C12 | H7 | 179.3° | 60.0° |
| C13 | C14 | C15 | H12 | 87.7° | 97.8° |
| C13 | C14 | C15 | H13 | 150.1° | 139.6° |
| C13 | C14 | H10 | H11 | 123.0° | 123.7° |
| C6 | C7 | C8 | H5 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 180.0° | 180.0° |
| C7 | C6 | C5 | H3 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 179.9° | 179.9° |
| C8 | C7 | C6 | H4 | 180.0° | 180.0° |
| C7 | C8 | C9 | H6 | 0.1° | 0.1° |
| C8 | C9 | C10 | H6 | 180.0° | 179.8° |
| C8 | C9 | C10 | C11 | 180.0° | 180.0° |
| C9 | C8 | C7 | H5 | 0.1° | 0.0° |
| C9 | C10 | C11 | N | 169.0° | 0.1° |
| C9 | C10 | C11 | O2 | 10.5° | 180.0° |
| C10 | C11 | N | O2 | 179.6° | 180.0° |
| C10 | C11 | N | C12 | 175.7° | 180.0° |
| C11 | C10 | C9 | H6 | 0.0° | 0.1° |
| C10 | C11 | N | H21 | 4.3° | 0.0° |
| O3 | C13 | C12 | H9 | 120.1° | 123.1° |
| O3 | C13 | C12 | N | 58.4° | 65.9° |
| O3 | C13 | C12 | H8 | 178.1° | 174.1° |
| O3 | C13 | C12 | H7 | 61.3° | 54.0° |
| O3 | C13 | C14 | H10 | 139.1° | 81.2° |
| O3 | C13 | C14 | H11 | 98.8° | 155.2° |
| C13 | O3 | C16 | H15 | 99.0° | 92.9° |
| C13 | O3 | C16 | H14 | 140.0° | 145.9° |
| C13 | C12 | N | C11 | 93.3° | 180.0° |
| C13 | C12 | N | H8 | 119.7° | 120.0° |
| C13 | C12 | N | H7 | 119.7° | 119.9° |
| C13 | C12 | N | H21 | 86.7° | 0.0° |
| C13 | C12 | H8 | H7 | 120.9° | 120.0° |
| C12 | C13 | C14 | H10 | 18.3° | 37.3° |
| C12 | C13 | C14 | H11 | 140.4° | 86.3° |
| C11 | N | C12 | H21 | 180.0° | 180.0° |
| C11 | N | C12 | H8 | 147.0° | 60.0° |
| C11 | N | C12 | H7 | 26.4° | 60.1° |
| C12 | N | C11 | O2 | 4.7° | 0.0° |
| N | C12 | H8 | H7 | 120.9° | 120.1° |
| N | C12 | C13 | H9 | 178.5° | 57.1° |
| O2 | C11 | N | H21 | 175.3° | 179.9° |
| H2 | C4 | C5 | H3 | 0.0° | 0.0° |
| H3 | C5 | C6 | H4 | 0.0° | 0.0° |
| H4 | C6 | C7 | H5 | 0.0° | 0.0° |
| H21 | N | C12 | H8 | 33.0° | 120.0° |
| H21 | N | C12 | H7 | 153.6° | 119.9° |
| H8 | C12 | C13 | H9 | 61.8° | 62.9° |
| H7 | C12 | C13 | H9 | 58.8° | 177.1° |
| H12 | C15 | C14 | H10 | 31.2° | 144.0° |
| H12 | C15 | C14 | H11 | 153.4° | 20.4° |
| H12 | C15 | C16 | H15 | 154.0° | 1.3° |
| H12 | C15 | C16 | H14 | 33.0° | 119.9° |
| H13 | C15 | C14 | H10 | 90.9° | 21.3° |
| H13 | C15 | C14 | H11 | 31.2° | 102.2° |
| H13 | C15 | C16 | H15 | 31.9° | 124.0° |
| H13 | C15 | C16 | H14 | 89.2° | 2.8° |
| H10 | C14 | C13 | H9 | 102.1° | 160.2° |
| H11 | C14 | C13 | H9 | 20.0° | 36.5° |
