BFU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR | C2 | sing | 1.89Å | 1.83Å | |
| C2 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C7 | sing | 1.39Å | 1.42Å | Aromatic |
| C3 | N4 | sing | 1.32Å | 1.37Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| N4 | C5 | doub | 1.32Å | 1.37Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C5 | N8 | sing | 1.39Å | 1.42Å | |
| C6 | C7 | doub | 1.38Å | 1.41Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| N8 | C9 | sing | 1.35Å | 1.36Å | |
| N8 | HN8 | sing | 0.97Å | 1.02Å | |
| C9 | O10 | doub | 1.22Å | 1.23Å | |
| C9 | N11 | sing | 1.35Å | 1.37Å | |
| N11 | C12 | sing | 1.47Å | 1.47Å | |
| N11 | H11 | sing | 0.97Å | 1.02Å | |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| C12 | C14 | sing | 1.53Å | 1.55Å | |
| C12 | H12 | sing | 1.09Å | 1.12Å | |
| C13 | C14 | sing | 1.53Å | 1.54Å | |
| C13 | H131 | sing | 1.09Å | 1.12Å | |
| C13 | H132 | sing | 1.09Å | 1.12Å | |
| C14 | C15 | sing | 1.51Å | 1.55Å | |
| C14 | H14 | sing | 1.09Å | 1.11Å | |
| C15 | C16 | doub | 1.38Å | 1.43Å | Aromatic |
| C15 | C21 | sing | 1.39Å | 1.44Å | Aromatic |
| C16 | F | sing | 1.35Å | 1.33Å | |
| C16 | C18 | sing | 1.39Å | 1.41Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.41Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.10Å | |
| C19 | C20 | sing | 1.40Å | 1.43Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.10Å | |
| C20 | C21 | doub | 1.40Å | 1.44Å | Aromatic |
| C20 | C23 | sing | 1.47Å | 1.53Å | |
| C21 | O22 | sing | 1.36Å | 1.41Å | |
| O22 | H22 | sing | 0.97Å | 0.95Å | |
| C23 | O24 | doub | 1.21Å | 1.22Å | |
| C23 | C25 | sing | 1.51Å | 1.52Å | |
| C25 | C26 | sing | 1.53Å | 1.55Å | |
| C25 | H251 | sing | 1.09Å | 1.11Å | |
| C25 | H252 | sing | 1.09Å | 1.12Å | |
| C26 | H261 | sing | 1.09Å | 1.12Å | |
| C26 | H262 | sing | 1.09Å | 1.12Å | |
| C26 | H263 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR | C2 | C3 | 120.4° | 120.4° |
| BR | C2 | C7 | 120.6° | 120.3° |
| C3 | C2 | C7 | 119.0° | 119.3° |
| C2 | C3 | N4 | 119.8° | 120.8° |
| C2 | C3 | H3 | 121.1° | 119.6° |
| C2 | C7 | C6 | 120.1° | 118.5° |
| C2 | C7 | H7 | 120.2° | 120.8° |
| N4 | C3 | H3 | 119.1° | 119.6° |
| C3 | N4 | C5 | 122.4° | 121.7° |
| N4 | C5 | C6 | 119.8° | 120.6° |
| N4 | C5 | N8 | 119.4° | 119.7° |
| C6 | C5 | N8 | 120.8° | 119.7° |
| C5 | C6 | C7 | 118.8° | 119.1° |
| C5 | C6 | H6 | 120.6° | 120.4° |
| C5 | N8 | C9 | 133.1° | 120.0° |
| C5 | N8 | HN8 | 104.1° | 120.0° |
| C7 | C6 | H6 | 120.5° | 120.5° |
| C6 | C7 | H7 | 119.7° | 120.7° |
| C9 | N8 | HN8 | 104.0° | 119.9° |
| N8 | C9 | O10 | 117.9° | 120.0° |
| N8 | C9 | N11 | 121.9° | 120.0° |
| O10 | C9 | N11 | 120.2° | 120.0° |
| C9 | N11 | C12 | 126.9° | 119.9° |
| C9 | N11 | H11 | 112.4° | 120.0° |
| C12 | N11 | H11 | 120.6° | 120.0° |
| N11 | C12 | C13 | 117.4° | 117.5° |
| N11 | C12 | C14 | 122.0° | 117.5° |
| N11 | C12 | H12 | 90.4° | 115.6° |
| C13 | C12 | C14 | 59.9° | 59.9° |
| C13 | C12 | H12 | 137.1° | 117.5° |
| C12 | C13 | C14 | 60.4° | 60.0° |
| C12 | C13 | H131 | 134.7° | 117.5° |
| C12 | C13 | H132 | 134.8° | 117.5° |
| C14 | C12 | H12 | 133.1° | 117.6° |
| C12 | C14 | C13 | 59.7° | 60.1° |
| C12 | C14 | C15 | 119.7° | 117.5° |
| C12 | C14 | H14 | 134.2° | 117.5° |
| C14 | C13 | H131 | 134.8° | 117.5° |
| C14 | C13 | H132 | 134.8° | 117.5° |
| C13 | C14 | C15 | 117.4° | 117.5° |
| C13 | C14 | H14 | 136.1° | 117.5° |
| H131 | C13 | H132 | 70.9° | 115.6° |
| C15 | C14 | H14 | 91.7° | 115.6° |
| C14 | C15 | C16 | 119.7° | 119.9° |
| C14 | C15 | C21 | 120.7° | 120.0° |
| C16 | C15 | C21 | 119.6° | 120.1° |
| C15 | C16 | F | 120.4° | 119.9° |
| C15 | C16 | C18 | 120.7° | 120.3° |
| C15 | C21 | C20 | 119.6° | 119.7° |
| C15 | C21 | O22 | 118.7° | 120.2° |
| F | C16 | C18 | 118.8° | 119.8° |
| C16 | C18 | C19 | 119.9° | 120.3° |
| C16 | C18 | H18 | 120.1° | 119.8° |
| C19 | C18 | H18 | 120.0° | 119.8° |
| C18 | C19 | C20 | 121.3° | 119.9° |
| C18 | C19 | H19 | 118.5° | 120.0° |
| C20 | C19 | H19 | 120.2° | 120.1° |
| C19 | C20 | C21 | 118.9° | 119.6° |
| C19 | C20 | C23 | 120.2° | 120.2° |
| C21 | C20 | C23 | 120.9° | 120.2° |
| C20 | C21 | O22 | 121.7° | 120.1° |
| C20 | C23 | O24 | 117.7° | 120.0° |
| C20 | C23 | C25 | 123.4° | 120.0° |
| C21 | O22 | H22 | 118.7° | 106.7° |
| O24 | C23 | C25 | 118.9° | 120.0° |
| C23 | C25 | C26 | 112.8° | 109.4° |
| C23 | C25 | H251 | 111.0° | 109.5° |
| C23 | C25 | H252 | 111.0° | 109.4° |
| C26 | C25 | H251 | 111.0° | 109.5° |
| C26 | C25 | H252 | 111.0° | 109.5° |
| C25 | C26 | H261 | 112.8° | 109.5° |
| C25 | C26 | H262 | 111.0° | 109.5° |
| C25 | C26 | H263 | 111.0° | 109.5° |
| H251 | C25 | H252 | 99.4° | 109.5° |
| H261 | C26 | H262 | 111.0° | 109.5° |
| H261 | C26 | H263 | 111.0° | 109.5° |
| H262 | C26 | H263 | 99.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR | C2 | C3 | C7 | 180.0° | 179.9° |
| BR | C2 | C3 | N4 | 179.9° | 179.7° |
| BR | C2 | C3 | H3 | 0.1° | 0.1° |
| BR | C2 | C7 | C6 | 180.0° | 179.9° |
| BR | C2 | C7 | H7 | 0.0° | 0.1° |
| C2 | C3 | N4 | H3 | 180.0° | 179.8° |
| C2 | C3 | N4 | C5 | 0.1° | 0.5° |
| C3 | C2 | C7 | C6 | 0.0° | 0.0° |
| C3 | C2 | C7 | H7 | 180.0° | 180.0° |
| C7 | C2 | C3 | N4 | 0.1° | 0.2° |
| C7 | C2 | C3 | H3 | 179.9° | 180.0° |
| C2 | C7 | C6 | C5 | 0.0° | 0.0° |
| C2 | C7 | C6 | H7 | 180.0° | 179.9° |
| C2 | C7 | C6 | H6 | 180.0° | 179.9° |
| C3 | N4 | C5 | C6 | 0.1° | 0.5° |
| C3 | N4 | C5 | N8 | 179.9° | 179.8° |
| H3 | C3 | N4 | C5 | 179.8° | 179.7° |
| N4 | C5 | C6 | N8 | 179.8° | 179.7° |
| N4 | C5 | C6 | C7 | 0.1° | 0.3° |
| N4 | C5 | C6 | H6 | 179.9° | 179.8° |
| N4 | C5 | N8 | C9 | 8.3° | 5.1° |
| N4 | C5 | N8 | HN8 | 117.0° | 174.8° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | H7 | 179.9° | 180.0° |
| C6 | C5 | N8 | C9 | 171.5° | 174.6° |
| C6 | C5 | N8 | HN8 | 63.2° | 5.5° |
| N8 | C5 | C6 | C7 | 179.9° | 180.0° |
| N8 | C5 | C6 | H6 | 0.1° | 0.1° |
| C5 | N8 | C9 | HN8 | 125.3° | 179.9° |
| C5 | N8 | C9 | O10 | 177.6° | 5.5° |
| C5 | N8 | C9 | N11 | 0.6° | 174.6° |
| H6 | C6 | C7 | H7 | 0.0° | 0.0° |
| N8 | C9 | O10 | N11 | 178.3° | 179.9° |
| N8 | C9 | N11 | C12 | 176.0° | 180.0° |
| N8 | C9 | N11 | H11 | 4.0° | 0.0° |
| HN8 | N8 | C9 | O10 | 57.1° | 174.6° |
| HN8 | N8 | C9 | N11 | 124.7° | 5.3° |
| O10 | C9 | N11 | C12 | 2.2° | 0.1° |
| O10 | C9 | N11 | H11 | 177.8° | 179.9° |
| C9 | N11 | C12 | H11 | 180.0° | 180.0° |
| C9 | N11 | C12 | C13 | 58.7° | 141.4° |
| C9 | N11 | C12 | C14 | 128.6° | 150.0° |
| C9 | N11 | C12 | H12 | 87.2° | 4.2° |
| N11 | C12 | C13 | C14 | 112.9° | 107.5° |
| N11 | C12 | C13 | H12 | 124.6° | 145.0° |
| N11 | C12 | C14 | H12 | 126.6° | 145.2° |
| N11 | C12 | C13 | H131 | 121.7° | 0.0° |
| N11 | C12 | C13 | H132 | 12.3° | 145.0° |
| N11 | C12 | C14 | C15 | 1.0° | 0.1° |
| N11 | C12 | C14 | H14 | 128.1° | 145.1° |
| H11 | N11 | C12 | C13 | 121.3° | 38.6° |
| H11 | N11 | C12 | C14 | 51.3° | 30.0° |
| H11 | N11 | C12 | H12 | 92.8° | 175.8° |
| C13 | C12 | C14 | H12 | 128.1° | 107.4° |
| C12 | C13 | C14 | H131 | 125.2° | 107.5° |
| C12 | C13 | C14 | H132 | 125.3° | 107.4° |
| C12 | C13 | H131 | H132 | 134.9° | 145.7° |
| C13 | C12 | C14 | C15 | 106.3° | 107.5° |
| C13 | C12 | C14 | H14 | 126.6° | 107.5° |
| C12 | C14 | C15 | H14 | 145.1° | 145.6° |
| C12 | C14 | C15 | C16 | 125.4° | 50.8° |
| C12 | C14 | C15 | C21 | 55.2° | 129.0° |
| H12 | C12 | C13 | H131 | 2.9° | 145.0° |
| H12 | C12 | C13 | H132 | 112.3° | 0.0° |
| H12 | C12 | C14 | C15 | 125.6° | 145.1° |
| H12 | C12 | C14 | H14 | 1.5° | 0.1° |
| C14 | C13 | H131 | H132 | 134.9° | 145.7° |
| C13 | C14 | C15 | H14 | 145.9° | 145.7° |
| C13 | C14 | C15 | C16 | 56.4° | 119.5° |
| C13 | C14 | C15 | C21 | 124.2° | 60.3° |
| H131 | C13 | C14 | C15 | 124.7° | 0.0° |
| H131 | C13 | C14 | H14 | 1.4° | 145.0° |
| H132 | C13 | C14 | C15 | 15.2° | 145.1° |
| H132 | C13 | C14 | H14 | 110.9° | 0.1° |
| C14 | C15 | C16 | C21 | 179.4° | 179.8° |
| C14 | C15 | C16 | F | 0.3° | 0.1° |
| C14 | C15 | C16 | C18 | 179.5° | 180.0° |
| C14 | C15 | C21 | C20 | 179.4° | 179.7° |
| C14 | C15 | C21 | O22 | 0.4° | 0.3° |
| H14 | C14 | C15 | C16 | 89.5° | 94.9° |
| H14 | C14 | C15 | C21 | 89.9° | 85.4° |
| C15 | C16 | F | C18 | 179.8° | 180.0° |
| C15 | C16 | C18 | C19 | 0.2° | 0.1° |
| C15 | C16 | C18 | H18 | 179.8° | 180.0° |
| C16 | C15 | C21 | C20 | 0.0° | 0.6° |
| C16 | C15 | C21 | O22 | 179.8° | 179.9° |
| C21 | C15 | C16 | F | 179.7° | 179.7° |
| C21 | C15 | C16 | C18 | 0.1° | 0.2° |
| C15 | C21 | C20 | C19 | 0.0° | 0.6° |
| C15 | C21 | C20 | O22 | 179.8° | 179.4° |
| C15 | C21 | C20 | C23 | 179.9° | 179.7° |
| C15 | C21 | O22 | H22 | 179.9° | 90.0° |
| F | C16 | C18 | C19 | 179.7° | 180.0° |
| F | C16 | C18 | H18 | 0.4° | 0.0° |
| C16 | C18 | C19 | H18 | 180.0° | 179.9° |
| C16 | C18 | C19 | C20 | 0.1° | 0.0° |
| C16 | C18 | C19 | H19 | 179.9° | 180.0° |
| C18 | C19 | C20 | H19 | 179.9° | 180.0° |
| C18 | C19 | C20 | C21 | 0.0° | 0.3° |
| C18 | C19 | C20 | C23 | 180.0° | 180.0° |
| H18 | C18 | C19 | C20 | 179.9° | 180.0° |
| H18 | C18 | C19 | H19 | 0.1° | 0.0° |
| C19 | C20 | C21 | C23 | 179.9° | 179.7° |
| C19 | C20 | C21 | O22 | 179.8° | 180.0° |
| C19 | C20 | C23 | O24 | 179.9° | 180.0° |
| C19 | C20 | C23 | C25 | 0.1° | 0.0° |
| H19 | C19 | C20 | C21 | 180.0° | 179.7° |
| H19 | C19 | C20 | C23 | 0.1° | 0.0° |
| C20 | C21 | O22 | H22 | 0.3° | 90.6° |
| C21 | C20 | C23 | O24 | 0.1° | 0.2° |
| C21 | C20 | C23 | C25 | 179.8° | 179.7° |
| C23 | C20 | C21 | O22 | 0.1° | 0.3° |
| C20 | C23 | O24 | C25 | 179.9° | 180.0° |
| C20 | C23 | C25 | C26 | 159.7° | 180.0° |
| C20 | C23 | C25 | H251 | 75.0° | 60.0° |
| C20 | C23 | C25 | H252 | 34.5° | 60.0° |
| O24 | C23 | C25 | C26 | 20.4° | 0.0° |
| O24 | C23 | C25 | H251 | 104.9° | 120.0° |
| O24 | C23 | C25 | H252 | 145.6° | 119.9° |
| C23 | C25 | C26 | H251 | 125.3° | 120.0° |
| C23 | C25 | C26 | H252 | 125.2° | 119.9° |
| C23 | C25 | H251 | H252 | 116.9° | 120.0° |
| C23 | C25 | C26 | H261 | 180.0° | 180.0° |
| C23 | C25 | C26 | H262 | 54.8° | 60.0° |
| C23 | C25 | C26 | H263 | 54.7° | 60.0° |
| C26 | C25 | H251 | H252 | 116.8° | 120.0° |
| C25 | C26 | H261 | H262 | 125.2° | 120.0° |
| C25 | C26 | H261 | H263 | 125.3° | 120.0° |
| C25 | C26 | H262 | H263 | 116.8° | 120.0° |
| H251 | C25 | C26 | H261 | 54.7° | 60.0° |
| H251 | C25 | C26 | H262 | 180.0° | 60.0° |
| H251 | C25 | C26 | H263 | 70.6° | 180.0° |
| H252 | C25 | C26 | H261 | 54.8° | 60.0° |
| H252 | C25 | C26 | H262 | 70.4° | 179.9° |
| H252 | C25 | C26 | H263 | 179.9° | 60.0° |
| H261 | C26 | H262 | H263 | 116.9° | 120.0° |
