B3F
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | C3 | sing | 1.53Å | 1.50Å | |
| C3 | C4 | sing | 1.53Å | 1.50Å | |
| C4 | C5 | sing | 1.53Å | 1.49Å | |
| C5 | O6 | sing | 1.43Å | 1.42Å | |
| O6 | C7 | sing | 1.36Å | 1.37Å | |
| C8 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C24 | sing | 1.39Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.53Å | 1.46Å | |
| C22 | C20 | sing | 1.51Å | 1.50Å | |
| C24 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | N12 | sing | 1.40Å | 1.39Å | |
| N12 | C13 | sing | 1.40Å | 1.35Å | |
| N19 | C20 | sing | 1.35Å | 1.35Å | |
| N19 | C18 | sing | 1.40Å | 1.41Å | |
| C20 | O21 | doub | 1.21Å | 1.23Å | |
| C13 | C18 | doub | 1.40Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.08Å | 1.08Å | |
| C9 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H14 | sing | 1.08Å | 1.08Å | |
| C10 | H15 | sing | 1.08Å | 1.08Å | |
| N12 | H16 | sing | 0.97Å | 1.00Å | |
| C14 | H17 | sing | 1.08Å | 1.08Å | |
| C16 | H18 | sing | 1.08Å | 1.08Å | |
| C17 | H19 | sing | 1.08Å | 1.08Å | |
| N19 | H20 | sing | 0.97Å | 1.00Å | |
| C22 | H21 | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H24 | sing | 1.09Å | 1.10Å | |
| C23 | H25 | sing | 1.09Å | 1.10Å | |
| C24 | H26 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 110.8° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C1 | C2 | H4 | 109.2° | 109.4° |
| C1 | C2 | H5 | 109.1° | 109.5° |
| C2 | C3 | C4 | 113.6° | 109.4° |
| C3 | C2 | H4 | 109.1° | 109.5° |
| C3 | C2 | H5 | 109.1° | 109.5° |
| C2 | C3 | H6 | 108.4° | 109.5° |
| C2 | C3 | H7 | 108.4° | 109.5° |
| C3 | C4 | C5 | 110.9° | 109.4° |
| C4 | C3 | H6 | 108.4° | 109.5° |
| C4 | C3 | H7 | 108.4° | 109.5° |
| C3 | C4 | H8 | 109.1° | 109.5° |
| C3 | C4 | H9 | 109.1° | 109.5° |
| C4 | C5 | O6 | 108.8° | 109.5° |
| C5 | C4 | H8 | 109.1° | 109.5° |
| C5 | C4 | H9 | 109.1° | 109.5° |
| C4 | C5 | H10 | 109.6° | 109.5° |
| C4 | C5 | H11 | 109.7° | 109.5° |
| C5 | O6 | C7 | 116.8° | 117.0° |
| O6 | C5 | H10 | 109.7° | 109.4° |
| O6 | C5 | H11 | 109.6° | 109.5° |
| O6 | C7 | C8 | 132.2° | 120.0° |
| O6 | C7 | C24 | 106.4° | 120.0° |
| C7 | C8 | C9 | 118.9° | 120.1° |
| C8 | C7 | C24 | 121.1° | 119.9° |
| C7 | C8 | H12 | 120.5° | 120.0° |
| C8 | C9 | C10 | 120.4° | 120.1° |
| C9 | C8 | H12 | 120.6° | 119.9° |
| C8 | C9 | H13 | 119.8° | 119.9° |
| C7 | C24 | C11 | 119.5° | 119.9° |
| C7 | C24 | H26 | 120.2° | 120.0° |
| C9 | C10 | C11 | 119.8° | 120.0° |
| C10 | C9 | H13 | 119.8° | 119.9° |
| C9 | C10 | H15 | 120.1° | 120.0° |
| C23 | C22 | C20 | 112.3° | 109.5° |
| C23 | C22 | H21 | 108.8° | 109.5° |
| C23 | C22 | H22 | 108.8° | 109.5° |
| C22 | C23 | H23 | 109.5° | 109.5° |
| C22 | C23 | H24 | 109.5° | 109.5° |
| C22 | C23 | H25 | 109.5° | 109.5° |
| C22 | C20 | N19 | 112.1° | 120.1° |
| C22 | C20 | O21 | 123.2° | 120.0° |
| C20 | C22 | H21 | 108.8° | 109.4° |
| C20 | C22 | H22 | 108.8° | 109.5° |
| C24 | C11 | C10 | 120.3° | 119.9° |
| C24 | C11 | N12 | 115.6° | 120.1° |
| C11 | C24 | H26 | 120.3° | 120.1° |
| C10 | C11 | N12 | 121.2° | 120.0° |
| C11 | C10 | H15 | 120.1° | 120.0° |
| C11 | N12 | C13 | 131.4° | 120.0° |
| C11 | N12 | H16 | 114.3° | 120.0° |
| N12 | C13 | C18 | 118.5° | 120.1° |
| N12 | C13 | C14 | 121.7° | 120.1° |
| C13 | N12 | H16 | 114.3° | 120.0° |
| C20 | N19 | C18 | 126.8° | 120.0° |
| N19 | C20 | O21 | 124.6° | 120.0° |
| C20 | N19 | H20 | 116.6° | 120.0° |
| N19 | C18 | C13 | 121.4° | 120.1° |
| N19 | C18 | C17 | 119.1° | 120.1° |
| C18 | N19 | H20 | 116.6° | 120.0° |
| C18 | C13 | C14 | 119.7° | 119.8° |
| C13 | C18 | C17 | 119.4° | 119.8° |
| C13 | C14 | C15 | 119.9° | 120.0° |
| C13 | C14 | H17 | 120.0° | 120.0° |
| C18 | C17 | C16 | 120.2° | 120.0° |
| C18 | C17 | H19 | 119.9° | 120.1° |
| C14 | C15 | C16 | 120.4° | 120.2° |
| C14 | C15 | H14 | 119.8° | 119.9° |
| C15 | C14 | H17 | 120.0° | 120.0° |
| C17 | C16 | C15 | 120.3° | 120.3° |
| C17 | C16 | H18 | 119.8° | 119.9° |
| C16 | C17 | H19 | 119.9° | 120.0° |
| C16 | C15 | H14 | 119.8° | 120.0° |
| C15 | C16 | H18 | 119.9° | 119.8° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H4 | C2 | H5 | 109.5° | 109.4° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H8 | C4 | H9 | 109.5° | 109.5° |
| H10 | C5 | H11 | 109.5° | 109.5° |
| H21 | C22 | H22 | 109.5° | 109.4° |
| H23 | C23 | H24 | 109.5° | 109.4° |
| H23 | C23 | H25 | 109.5° | 109.5° |
| H24 | C23 | H25 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H4 | 120.2° | 120.0° |
| C1 | C2 | C3 | H5 | 120.2° | 120.0° |
| C1 | C2 | C3 | C4 | 179.9° | 180.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | H4 | H5 | 119.4° | 120.0° |
| C1 | C2 | C3 | H6 | 59.3° | 60.0° |
| C1 | C2 | C3 | H7 | 59.5° | 60.0° |
| C2 | C3 | C4 | H6 | 120.6° | 120.0° |
| C2 | C3 | C4 | H7 | 120.6° | 120.0° |
| C2 | C3 | C4 | C5 | 80.0° | 180.0° |
| C3 | C2 | C1 | H1 | 180.0° | 180.0° |
| C3 | C2 | C1 | H2 | 60.0° | 60.0° |
| C3 | C2 | C1 | H3 | 60.0° | 60.0° |
| C3 | C2 | H4 | H5 | 119.4° | 120.0° |
| C2 | C3 | H6 | H7 | 118.1° | 120.0° |
| C2 | C3 | C4 | H8 | 40.2° | 60.0° |
| C2 | C3 | C4 | H9 | 159.8° | 60.0° |
| C3 | C4 | C5 | H8 | 120.2° | 120.0° |
| C3 | C4 | C5 | H9 | 120.2° | 120.0° |
| C3 | C4 | C5 | O6 | 151.2° | 179.9° |
| C4 | C3 | C2 | H4 | 59.9° | 60.0° |
| C4 | C3 | C2 | H5 | 59.7° | 60.0° |
| C4 | C3 | H6 | H7 | 118.1° | 120.0° |
| C3 | C4 | H8 | H9 | 119.3° | 120.0° |
| C3 | C4 | C5 | H10 | 88.9° | 60.0° |
| C3 | C4 | C5 | H11 | 31.3° | 60.0° |
| C4 | C5 | O6 | H10 | 119.9° | 120.0° |
| C4 | C5 | O6 | H11 | 119.9° | 120.0° |
| C4 | C5 | O6 | C7 | 170.9° | 180.0° |
| C5 | C4 | C3 | H6 | 159.4° | 60.0° |
| C5 | C4 | C3 | H7 | 40.6° | 60.0° |
| C5 | C4 | H8 | H9 | 119.4° | 120.0° |
| C4 | C5 | H10 | H11 | 120.3° | 120.0° |
| C5 | O6 | C7 | C8 | 8.7° | 0.3° |
| C5 | O6 | C7 | C24 | 178.2° | 180.0° |
| O6 | C5 | C4 | H8 | 31.0° | 60.0° |
| O6 | C5 | C4 | H9 | 88.6° | 60.0° |
| O6 | C5 | H10 | H11 | 120.3° | 120.0° |
| O6 | C7 | C8 | C24 | 172.2° | 179.7° |
| O6 | C7 | C8 | C9 | 171.6° | 179.7° |
| O6 | C7 | C24 | C11 | 173.1° | 179.7° |
| C7 | O6 | C5 | H10 | 69.2° | 60.1° |
| C7 | O6 | C5 | H11 | 51.0° | 60.0° |
| O6 | C7 | C8 | H12 | 8.4° | 0.3° |
| O6 | C7 | C24 | H26 | 7.0° | 0.3° |
| C7 | C8 | C9 | H12 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.4° | 0.0° |
| C8 | C7 | C24 | C11 | 1.0° | 0.0° |
| C7 | C8 | C9 | H13 | 179.6° | 180.0° |
| C8 | C7 | C24 | H26 | 179.0° | 180.0° |
| C9 | C8 | C7 | C24 | 0.6° | 0.0° |
| C8 | C9 | C10 | H13 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.5° | 0.1° |
| C8 | C9 | C10 | H15 | 179.5° | 179.9° |
| C7 | C24 | C11 | H26 | 180.0° | 180.0° |
| C7 | C24 | C11 | C10 | 1.1° | 0.0° |
| C7 | C24 | C11 | N12 | 159.7° | 179.9° |
| C24 | C7 | C8 | H12 | 179.4° | 180.0° |
| C9 | C10 | C11 | C24 | 0.9° | 0.0° |
| C9 | C10 | C11 | H15 | 180.0° | 180.0° |
| C9 | C10 | C11 | N12 | 158.9° | 180.0° |
| C10 | C9 | C8 | H12 | 179.6° | 180.0° |
| C23 | C22 | C20 | H21 | 120.4° | 120.0° |
| C23 | C22 | C20 | H22 | 120.4° | 120.0° |
| C23 | C22 | C20 | N19 | 179.4° | 180.0° |
| C23 | C22 | C20 | O21 | 0.2° | 0.0° |
| C23 | C22 | H21 | H22 | 118.7° | 120.0° |
| C22 | C23 | H23 | H24 | 120.0° | 120.0° |
| C22 | C23 | H23 | H25 | 120.0° | 120.0° |
| C22 | C23 | H24 | H25 | 120.0° | 120.0° |
| C22 | C20 | N19 | O21 | 179.2° | 180.0° |
| C22 | C20 | N19 | C18 | 171.9° | 174.1° |
| C22 | C20 | N19 | H20 | 8.1° | 5.9° |
| C20 | C22 | H21 | H22 | 118.7° | 119.9° |
| C20 | C22 | C23 | H23 | 180.0° | 60.0° |
| C20 | C22 | C23 | H24 | 60.0° | 180.0° |
| C20 | C22 | C23 | H25 | 60.0° | 60.0° |
| C24 | C11 | C10 | N12 | 159.8° | 180.0° |
| C24 | C11 | N12 | C13 | 115.2° | 138.4° |
| C24 | C11 | C10 | H15 | 179.1° | 180.0° |
| C24 | C11 | N12 | H16 | 64.8° | 41.4° |
| C10 | C11 | N12 | C13 | 84.2° | 41.6° |
| C11 | C10 | C9 | H13 | 179.4° | 180.0° |
| C10 | C11 | N12 | H16 | 95.8° | 138.5° |
| C10 | C11 | C24 | H26 | 178.9° | 180.0° |
| C11 | N12 | C13 | H16 | 180.0° | 179.9° |
| C11 | N12 | C13 | C18 | 158.0° | 173.2° |
| C11 | N12 | C13 | C14 | 22.0° | 7.6° |
| N12 | C11 | C10 | H15 | 21.1° | 0.0° |
| N12 | C11 | C24 | H26 | 20.3° | 0.0° |
| N12 | C13 | C18 | N19 | 3.3° | 0.7° |
| N12 | C13 | C18 | C14 | 180.0° | 179.2° |
| N12 | C13 | C18 | C17 | 180.0° | 180.0° |
| N12 | C13 | C14 | C15 | 180.0° | 179.8° |
| N12 | C13 | C14 | H17 | 0.0° | 0.2° |
| C20 | N19 | C18 | H20 | 180.0° | 179.9° |
| C20 | N19 | C18 | C13 | 136.4° | 157.4° |
| C20 | N19 | C18 | C17 | 46.9° | 21.8° |
| N19 | C20 | C22 | H21 | 59.0° | 60.0° |
| N19 | C20 | C22 | H22 | 60.1° | 60.0° |
| C18 | N19 | C20 | O21 | 8.9° | 5.9° |
| N19 | C18 | C13 | C17 | 176.7° | 179.3° |
| N19 | C18 | C13 | C14 | 176.6° | 180.0° |
| N19 | C18 | C17 | C16 | 176.7° | 179.8° |
| N19 | C18 | C17 | H19 | 3.3° | 0.2° |
| O21 | C20 | N19 | H20 | 171.1° | 174.0° |
| O21 | C20 | C22 | H21 | 120.3° | 120.1° |
| O21 | C20 | C22 | H22 | 120.6° | 120.0° |
| C18 | C13 | C14 | C15 | 0.0° | 0.5° |
| C13 | C18 | C17 | C16 | 0.1° | 0.5° |
| C18 | C13 | N12 | H16 | 22.0° | 6.9° |
| C18 | C13 | C14 | H17 | 180.0° | 179.5° |
| C13 | C18 | C17 | H19 | 179.9° | 179.5° |
| C13 | C18 | N19 | H20 | 43.6° | 22.5° |
| C14 | C13 | C18 | C17 | 0.1° | 0.8° |
| C13 | C14 | C15 | H17 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.0° | 0.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.7° |
| C14 | C13 | N12 | H16 | 158.0° | 172.3° |
| C18 | C17 | C16 | H19 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 0.0° | 0.0° |
| C18 | C17 | C16 | H18 | 180.0° | 180.0° |
| C17 | C18 | N19 | H20 | 133.1° | 158.2° |
| C14 | C15 | C16 | C17 | 0.0° | 0.2° |
| C14 | C15 | C16 | H14 | 180.0° | 179.8° |
| C14 | C15 | C16 | H18 | 180.0° | 179.7° |
| C17 | C16 | C15 | H18 | 180.0° | 180.0° |
| C17 | C16 | C15 | H14 | 180.0° | 180.0° |
| C16 | C15 | C14 | H17 | 180.0° | 179.9° |
| C15 | C16 | C17 | H19 | 180.0° | 180.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | C2 | H4 | 59.8° | 60.0° |
| H1 | C1 | C2 | H5 | 59.8° | 59.9° |
| H2 | C1 | C2 | H4 | 60.2° | 60.0° |
| H2 | C1 | C2 | H5 | 179.8° | 180.0° |
| H3 | C1 | C2 | H4 | 179.8° | 180.0° |
| H3 | C1 | C2 | H5 | 60.2° | 60.0° |
| H4 | C2 | C3 | H6 | 179.5° | 180.0° |
| H4 | C2 | C3 | H7 | 60.7° | 60.0° |
| H5 | C2 | C3 | H6 | 60.9° | 60.0° |
| H5 | C2 | C3 | H7 | 179.7° | 180.0° |
| H6 | C3 | C4 | H8 | 80.4° | 180.0° |
| H6 | C3 | C4 | H9 | 39.2° | 60.0° |
| H7 | C3 | C4 | H8 | 160.8° | 60.0° |
| H7 | C3 | C4 | H9 | 79.6° | 180.0° |
| H8 | C4 | C5 | H10 | 150.9° | 180.0° |
| H8 | C4 | C5 | H11 | 88.9° | 60.0° |
| H9 | C4 | C5 | H10 | 31.3° | 60.0° |
| H9 | C4 | C5 | H11 | 151.5° | 180.0° |
| H12 | C8 | C9 | H13 | 0.4° | 0.1° |
| H13 | C9 | C10 | H15 | 0.5° | 0.0° |
| H14 | C15 | C14 | H17 | 0.0° | 0.3° |
| H14 | C15 | C16 | H18 | 0.0° | 0.0° |
| H18 | C16 | C17 | H19 | 0.0° | 0.0° |
| H21 | C22 | C23 | H23 | 59.6° | 60.0° |
| H21 | C22 | C23 | H24 | 60.4° | 60.0° |
| H21 | C22 | C23 | H25 | 179.6° | 180.0° |
| H22 | C22 | C23 | H23 | 59.5° | 180.0° |
| H22 | C22 | C23 | H24 | 179.6° | 60.0° |
| H22 | C22 | C23 | H25 | 60.4° | 60.0° |
| H23 | C23 | H24 | H25 | 120.0° | 120.0° |
