BRF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C1 | H1C1 | sing | 1.09Å | 1.12Å | |
| C1 | H1C2 | sing | 1.09Å | 1.12Å | |
| C1 | H1C3 | sing | 1.09Å | 1.11Å | |
| C2 | C3 | doub | 1.40Å | 1.46Å | Aromatic |
| C2 | C4 | sing | 1.39Å | 1.46Å | Aromatic |
| C3 | N1 | sing | 1.32Å | 1.41Å | Aromatic |
| C3 | C23 | sing | 1.48Å | 1.51Å | Aromatic |
| C4 | C5 | sing | 1.48Å | 1.52Å | |
| C4 | C6 | doub | 1.46Å | 1.47Å | Aromatic |
| N1 | C7 | doub | 1.33Å | 1.36Å | Aromatic |
| C5 | O1 | doub | 1.21Å | 1.19Å | |
| C5 | O2 | sing | 1.35Å | 1.35Å | |
| C23 | C8 | doub | 1.39Å | 1.47Å | Aromatic |
| C23 | C9 | sing | 1.39Å | 1.45Å | Aromatic |
| C6 | C7 | sing | 1.42Å | 1.46Å | Aromatic |
| C6 | C10 | sing | 1.40Å | 1.44Å | Aromatic |
| C7 | C11 | sing | 1.41Å | 1.45Å | Aromatic |
| C8 | C12 | sing | 1.38Å | 1.43Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| C9 | C13 | doub | 1.38Å | 1.43Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.10Å | |
| O2 | H2 | sing | 0.97Å | 0.95Å | |
| C10 | C14 | doub | 1.37Å | 1.42Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| C11 | C15 | doub | 1.36Å | 1.44Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C12 | C16 | doub | 1.39Å | 1.45Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C13 | C16 | sing | 1.39Å | 1.46Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C14 | C15 | sing | 1.39Å | 1.46Å | Aromatic |
| C14 | F1 | sing | 1.35Å | 1.24Å | |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C16 | C17 | sing | 1.48Å | 1.54Å | Aromatic |
| C17 | C18 | doub | 1.39Å | 1.46Å | Aromatic |
| C17 | C19 | sing | 1.39Å | 1.46Å | Aromatic |
| C18 | C20 | sing | 1.38Å | 1.44Å | Aromatic |
| C18 | F2 | sing | 1.35Å | 1.19Å | |
| C19 | C22 | doub | 1.38Å | 1.43Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.10Å | |
| C20 | C21 | doub | 1.38Å | 1.44Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.10Å | |
| C21 | C22 | sing | 1.38Å | 1.44Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.10Å | |
| C22 | H22 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | H1C1 | 122.2° | 109.5° |
| C2 | C1 | H1C2 | 107.7° | 109.4° |
| C2 | C1 | H1C3 | 107.7° | 109.5° |
| C1 | C2 | C3 | 122.2° | 120.2° |
| C1 | C2 | C4 | 120.6° | 120.3° |
| H1C1 | C1 | H1C2 | 107.6° | 109.4° |
| H1C1 | C1 | H1C3 | 107.7° | 109.5° |
| H1C2 | C1 | H1C3 | 102.2° | 109.5° |
| C3 | C2 | C4 | 117.2° | 119.5° |
| C2 | C3 | N1 | 119.9° | 122.2° |
| C2 | C3 | C23 | 129.4° | 118.9° |
| C2 | C4 | C5 | 119.5° | 121.3° |
| C2 | C4 | C6 | 121.2° | 117.3° |
| N1 | C3 | C23 | 110.7° | 118.8° |
| C3 | N1 | C7 | 123.6° | 122.4° |
| C3 | C23 | C8 | 121.5° | 120.1° |
| C3 | C23 | C9 | 117.9° | 120.0° |
| C5 | C4 | C6 | 119.2° | 121.3° |
| C4 | C5 | O1 | 124.5° | 120.0° |
| C4 | C5 | O2 | 114.9° | 120.0° |
| C4 | C6 | C7 | 117.3° | 118.6° |
| C4 | C6 | C10 | 125.4° | 121.5° |
| N1 | C7 | C6 | 120.7° | 120.0° |
| N1 | C7 | C11 | 118.4° | 121.0° |
| O1 | C5 | O2 | 120.6° | 120.0° |
| C5 | O2 | H2 | 114.9° | 120.0° |
| C8 | C23 | C9 | 120.6° | 119.9° |
| C23 | C8 | C12 | 117.0° | 120.0° |
| C23 | C8 | H8 | 121.5° | 120.0° |
| C23 | C9 | C13 | 121.3° | 120.0° |
| C23 | C9 | H9 | 119.3° | 120.0° |
| C7 | C6 | C10 | 117.3° | 119.8° |
| C6 | C7 | C11 | 120.9° | 119.0° |
| C6 | C10 | C14 | 122.4° | 119.6° |
| C6 | C10 | H10 | 118.8° | 120.3° |
| C7 | C11 | C15 | 120.5° | 119.7° |
| C7 | C11 | H11 | 119.7° | 120.2° |
| C12 | C8 | H8 | 121.5° | 120.0° |
| C8 | C12 | C16 | 123.4° | 120.1° |
| C8 | C12 | H12 | 118.3° | 119.9° |
| C13 | C9 | H9 | 119.3° | 120.0° |
| C9 | C13 | C16 | 119.0° | 120.0° |
| C9 | C13 | H13 | 120.5° | 120.0° |
| C14 | C10 | H10 | 118.8° | 120.1° |
| C10 | C14 | C15 | 120.3° | 120.7° |
| C10 | C14 | F1 | 119.5° | 119.6° |
| C15 | C11 | H11 | 119.8° | 120.1° |
| C11 | C15 | C14 | 118.6° | 121.1° |
| C11 | C15 | H15 | 120.7° | 119.4° |
| C16 | C12 | H12 | 118.3° | 120.0° |
| C12 | C16 | C13 | 118.7° | 119.9° |
| C12 | C16 | C17 | 121.3° | 120.0° |
| C16 | C13 | H13 | 120.5° | 119.9° |
| C13 | C16 | C17 | 120.0° | 120.0° |
| C15 | C14 | F1 | 120.2° | 119.6° |
| C14 | C15 | H15 | 120.7° | 119.5° |
| C16 | C17 | C18 | 123.5° | 120.2° |
| C16 | C17 | C19 | 117.4° | 120.1° |
| C18 | C17 | C19 | 119.1° | 119.7° |
| C17 | C18 | C20 | 119.0° | 119.8° |
| C17 | C18 | F2 | 121.3° | 120.1° |
| C17 | C19 | C22 | 120.7° | 119.9° |
| C17 | C19 | H19 | 119.6° | 120.1° |
| C20 | C18 | F2 | 119.7° | 120.1° |
| C18 | C20 | C21 | 121.5° | 120.1° |
| C18 | C20 | H20 | 119.3° | 119.9° |
| C22 | C19 | H19 | 119.7° | 120.0° |
| C19 | C22 | C21 | 119.6° | 120.2° |
| C19 | C22 | H22 | 120.2° | 119.9° |
| C21 | C20 | H20 | 119.3° | 120.0° |
| C20 | C21 | C22 | 120.1° | 120.3° |
| C20 | C21 | H21 | 119.9° | 119.9° |
| C22 | C21 | H21 | 119.9° | 119.8° |
| C21 | C22 | H22 | 120.2° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | H1C1 | H1C2 | 125.2° | 120.0° |
| C2 | C1 | H1C1 | H1C3 | 125.3° | 120.0° |
| C2 | C1 | H1C2 | H1C3 | 113.2° | 120.0° |
| C1 | C2 | C3 | C4 | 179.4° | 179.8° |
| C1 | C2 | C3 | N1 | 179.9° | 179.9° |
| C1 | C2 | C3 | C23 | 1.3° | 0.1° |
| C1 | C2 | C4 | C5 | 0.7° | 0.2° |
| C1 | C2 | C4 | C6 | 179.6° | 179.8° |
| H1C1 | C1 | H1C2 | H1C3 | 113.3° | 120.0° |
| H1C1 | C1 | C2 | C3 | 180.0° | 90.0° |
| H1C1 | C1 | C2 | C4 | 0.6° | 90.1° |
| H1C2 | C1 | C2 | C3 | 54.8° | 150.0° |
| H1C2 | C1 | C2 | C4 | 124.6° | 29.8° |
| H1C3 | C1 | C2 | C3 | 54.7° | 30.0° |
| H1C3 | C1 | C2 | C4 | 125.9° | 149.8° |
| C2 | C3 | N1 | C23 | 178.8° | 180.0° |
| C3 | C2 | C4 | C5 | 179.8° | 179.7° |
| C3 | C2 | C4 | C6 | 1.0° | 0.4° |
| C2 | C3 | N1 | C7 | 0.6° | 0.1° |
| C2 | C3 | C23 | C8 | 57.5° | 140.3° |
| C2 | C3 | C23 | C9 | 122.6° | 40.0° |
| C4 | C2 | C3 | N1 | 0.7° | 0.2° |
| C4 | C2 | C3 | C23 | 179.3° | 179.8° |
| C2 | C4 | C5 | C6 | 178.8° | 180.0° |
| C2 | C4 | C5 | O1 | 73.9° | 90.2° |
| C2 | C4 | C5 | O2 | 106.3° | 89.9° |
| C2 | C4 | C6 | C7 | 1.2° | 0.4° |
| C2 | C4 | C6 | C10 | 179.5° | 179.8° |
| N1 | C3 | C23 | C8 | 123.8° | 39.7° |
| N1 | C3 | C23 | C9 | 56.1° | 140.0° |
| C3 | N1 | C7 | C6 | 0.8° | 0.1° |
| C3 | N1 | C7 | C11 | 179.9° | 180.0° |
| C23 | C3 | N1 | C7 | 179.5° | 180.0° |
| C3 | C23 | C8 | C9 | 179.9° | 179.7° |
| C3 | C23 | C8 | C12 | 179.9° | 180.0° |
| C3 | C23 | C8 | H8 | 0.1° | 0.0° |
| C3 | C23 | C9 | C13 | 179.9° | 179.7° |
| C3 | C23 | C9 | H9 | 0.0° | 0.3° |
| C4 | C5 | O1 | O2 | 179.8° | 179.9° |
| C5 | C4 | C6 | C7 | 180.0° | 179.7° |
| C5 | C4 | C6 | C10 | 0.6° | 0.1° |
| C4 | C5 | O2 | H2 | 179.9° | 180.0° |
| C4 | C6 | C7 | N1 | 1.1° | 0.2° |
| C6 | C4 | C5 | O1 | 104.9° | 89.9° |
| C6 | C4 | C5 | O2 | 74.8° | 90.0° |
| C4 | C6 | C7 | C10 | 179.4° | 179.8° |
| C4 | C6 | C7 | C11 | 179.9° | 179.8° |
| C4 | C6 | C10 | C14 | 179.9° | 179.8° |
| C4 | C6 | C10 | H10 | 0.1° | 0.2° |
| N1 | C7 | C6 | C11 | 179.0° | 179.9° |
| N1 | C7 | C6 | C10 | 179.5° | 180.0° |
| N1 | C7 | C11 | C15 | 179.3° | 180.0° |
| N1 | C7 | C11 | H11 | 0.6° | 0.0° |
| O1 | C5 | O2 | H2 | 0.3° | 0.1° |
| C23 | C8 | C12 | H8 | 180.0° | 179.9° |
| C8 | C23 | C9 | C13 | 0.2° | 0.6° |
| C8 | C23 | C9 | H9 | 179.8° | 180.0° |
| C23 | C8 | C12 | C16 | 0.1° | 0.0° |
| C23 | C8 | C12 | H12 | 179.9° | 179.9° |
| C9 | C23 | C8 | C12 | 0.2° | 0.3° |
| C9 | C23 | C8 | H8 | 179.8° | 179.7° |
| C23 | C9 | C13 | H9 | 180.0° | 179.4° |
| C23 | C9 | C13 | C16 | 0.1° | 0.6° |
| C23 | C9 | C13 | H13 | 179.9° | 179.6° |
| C7 | C6 | C10 | C14 | 0.6° | 0.0° |
| C7 | C6 | C10 | H10 | 179.4° | 180.0° |
| C6 | C7 | C11 | C15 | 0.3° | 0.0° |
| C6 | C7 | C11 | H11 | 179.7° | 180.0° |
| C10 | C6 | C7 | C11 | 0.5° | 0.0° |
| C6 | C10 | C14 | H10 | 180.0° | 180.0° |
| C6 | C10 | C14 | C15 | 0.5° | 0.0° |
| C6 | C10 | C14 | F1 | 179.4° | 180.0° |
| C7 | C11 | C15 | H11 | 180.0° | 180.0° |
| C7 | C11 | C15 | C14 | 0.1° | 0.0° |
| C7 | C11 | C15 | H15 | 179.9° | 180.0° |
| C8 | C12 | C16 | H12 | 180.0° | 179.9° |
| C8 | C12 | C16 | C13 | 0.0° | 0.1° |
| C8 | C12 | C16 | C17 | 180.0° | 180.0° |
| H8 | C8 | C12 | C16 | 179.9° | 179.9° |
| H8 | C8 | C12 | H12 | 0.1° | 0.0° |
| C9 | C13 | C16 | C12 | 0.0° | 0.2° |
| C9 | C13 | C16 | H13 | 180.0° | 179.8° |
| C9 | C13 | C16 | C17 | 180.0° | 179.7° |
| H9 | C9 | C13 | C16 | 179.9° | 179.9° |
| H9 | C9 | C13 | H13 | 0.1° | 0.3° |
| C10 | C14 | C15 | C11 | 0.2° | 0.0° |
| C10 | C14 | C15 | F1 | 179.8° | 179.9° |
| C10 | C14 | C15 | H15 | 179.8° | 180.0° |
| H10 | C10 | C14 | C15 | 179.5° | 180.0° |
| H10 | C10 | C14 | F1 | 0.6° | 0.0° |
| C11 | C15 | C14 | H15 | 180.0° | 180.0° |
| C11 | C15 | C14 | F1 | 179.6° | 180.0° |
| H11 | C11 | C15 | C14 | 179.9° | 180.0° |
| H11 | C11 | C15 | H15 | 0.1° | 0.0° |
| C12 | C16 | C13 | C17 | 180.0° | 179.9° |
| C12 | C16 | C13 | H13 | 180.0° | 180.0° |
| C12 | C16 | C17 | C18 | 53.4° | 60.3° |
| C12 | C16 | C17 | C19 | 126.5° | 119.9° |
| H12 | C12 | C16 | C13 | 180.0° | 180.0° |
| H12 | C12 | C16 | C17 | 0.0° | 0.1° |
| C13 | C16 | C17 | C18 | 126.6° | 119.8° |
| C13 | C16 | C17 | C19 | 53.5° | 60.0° |
| H13 | C13 | C16 | C17 | 0.0° | 0.1° |
| F1 | C14 | C15 | H15 | 0.4° | 0.0° |
| C16 | C17 | C18 | C19 | 179.9° | 179.8° |
| C16 | C17 | C18 | C20 | 180.0° | 179.7° |
| C16 | C17 | C18 | F2 | 0.1° | 0.3° |
| C16 | C17 | C19 | C22 | 180.0° | 180.0° |
| C16 | C17 | C19 | H19 | 0.0° | 0.0° |
| C17 | C18 | C20 | F2 | 179.8° | 179.5° |
| C18 | C17 | C19 | C22 | 0.1° | 0.2° |
| C18 | C17 | C19 | H19 | 179.9° | 179.8° |
| C17 | C18 | C20 | C21 | 0.1° | 0.5° |
| C17 | C18 | C20 | H20 | 179.9° | 179.7° |
| C19 | C17 | C18 | C20 | 0.1° | 0.5° |
| C19 | C17 | C18 | F2 | 180.0° | 180.0° |
| C17 | C19 | C22 | H19 | 180.0° | 180.0° |
| C17 | C19 | C22 | C21 | 0.1° | 0.0° |
| C17 | C19 | C22 | H22 | 179.8° | 179.9° |
| C18 | C20 | C21 | H20 | 180.0° | 179.8° |
| C18 | C20 | C21 | C22 | 0.1° | 0.2° |
| C18 | C20 | C21 | H21 | 179.8° | 179.8° |
| F2 | C18 | C20 | C21 | 180.0° | 180.0° |
| F2 | C18 | C20 | H20 | 0.1° | 0.2° |
| C19 | C22 | C21 | C20 | 0.1° | 0.0° |
| C19 | C22 | C21 | H22 | 180.0° | 179.9° |
| C19 | C22 | C21 | H21 | 179.9° | 180.0° |
| H19 | C19 | C22 | C21 | 179.9° | 180.0° |
| H19 | C19 | C22 | H22 | 0.1° | 0.0° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | H22 | 179.9° | 179.9° |
| H20 | C20 | C21 | C22 | 179.9° | 179.9° |
| H20 | C20 | C21 | H21 | 0.1° | 0.1° |
| H21 | C21 | C22 | H22 | 0.2° | 0.1° |
