BFN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | O2 | sing | 1.43Å | 1.39Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| O1A | C1 | doub | 1.21Å | 1.25Å | |
| C1 | O1B | sing | 1.34Å | 1.25Å | |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| F1 | C3 | sing | 1.40Å | 1.39Å | |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C2 | O6 | sing | 1.43Å | 1.44Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| O4 | C4 | sing | 1.43Å | 1.43Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C5 | N5 | sing | 1.46Å | 1.47Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| N5 | C10 | sing | 1.35Å | 1.33Å | |
| N5 | HN5 | sing | 0.97Å | 1.00Å | |
| O6 | C6 | sing | 1.43Å | 1.44Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| O7 | C7 | sing | 1.43Å | 1.43Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| O7 | HO7 | sing | 0.97Å | 0.95Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C8 | O8 | sing | 1.43Å | 1.43Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| O8 | HO8 | sing | 0.97Å | 0.95Å | |
| N9 | C9 | sing | 1.46Å | 1.32Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| N9 | C12 | sing | 1.35Å | 1.33Å | |
| N9 | HN9 | sing | 0.97Å | 1.00Å | |
| O10 | C10 | doub | 1.21Å | 1.24Å | |
| C10 | C11 | sing | 1.51Å | 1.53Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H113 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C13 | C12 | sing | 1.48Å | 1.53Å | |
| C12 | O12 | doub | 1.22Å | 1.23Å | |
| C18 | C13 | doub | 1.40Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| O1B | HO1B | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| O2 | C2 | C1 | 108.7° | 109.5° |
| O2 | C2 | C3 | 110.6° | 109.5° |
| O2 | C2 | O6 | 110.9° | 109.5° |
| O1A | C1 | O1B | 123.5° | 120.0° |
| O1A | C1 | C2 | 119.3° | 120.0° |
| O1B | C1 | C2 | 117.2° | 120.0° |
| C1 | O1B | HO1B | 109.5° | 117.0° |
| C1 | C2 | C3 | 113.4° | 109.5° |
| C1 | C2 | O6 | 103.9° | 109.5° |
| F1 | C3 | C2 | 111.8° | 109.5° |
| F1 | C3 | C4 | 109.0° | 109.5° |
| F1 | C3 | H32 | 109.7° | 109.5° |
| C3 | C2 | O6 | 109.2° | 109.4° |
| C2 | C3 | C4 | 110.8° | 109.2° |
| C2 | C3 | H32 | 107.7° | 109.5° |
| C2 | O6 | C6 | 116.7° | 114.1° |
| C4 | C3 | H32 | 107.8° | 109.5° |
| C3 | C4 | O4 | 110.5° | 109.6° |
| C3 | C4 | C5 | 108.6° | 109.0° |
| C3 | C4 | H4 | 109.1° | 109.6° |
| O4 | C4 | C5 | 108.9° | 109.5° |
| O4 | C4 | H4 | 110.5° | 109.6° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| C5 | C4 | H4 | 109.2° | 109.5° |
| C4 | C5 | N5 | 110.9° | 109.6° |
| C4 | C5 | C6 | 109.5° | 109.2° |
| C4 | C5 | H5 | 108.0° | 109.5° |
| N5 | C5 | C6 | 111.6° | 109.5° |
| N5 | C5 | H5 | 108.7° | 109.5° |
| C5 | N5 | C10 | 123.3° | 120.0° |
| C5 | N5 | HN5 | 118.3° | 119.9° |
| C6 | C5 | H5 | 108.0° | 109.5° |
| C5 | C6 | O6 | 111.9° | 109.4° |
| C5 | C6 | C7 | 108.2° | 109.5° |
| C5 | C6 | H6 | 109.4° | 109.5° |
| C10 | N5 | HN5 | 118.3° | 120.0° |
| N5 | C10 | O10 | 124.7° | 120.0° |
| N5 | C10 | C11 | 114.9° | 120.0° |
| O6 | C6 | C7 | 107.3° | 109.5° |
| O6 | C6 | H6 | 110.7° | 109.4° |
| C7 | C6 | H6 | 109.3° | 109.5° |
| C6 | C7 | O7 | 110.7° | 109.4° |
| C6 | C7 | C8 | 110.7° | 109.5° |
| C6 | C7 | H7 | 108.3° | 109.5° |
| O7 | C7 | C8 | 109.1° | 109.5° |
| O7 | C7 | H7 | 109.6° | 109.5° |
| C7 | O7 | HO7 | 109.5° | 114.0° |
| C8 | C7 | H7 | 108.3° | 109.5° |
| C7 | C8 | C9 | 108.3° | 109.4° |
| C7 | C8 | O8 | 109.5° | 109.5° |
| C7 | C8 | H8 | 108.9° | 109.5° |
| C9 | C8 | O8 | 110.9° | 109.5° |
| C9 | C8 | H8 | 108.9° | 109.5° |
| C8 | C9 | N9 | 117.7° | 109.4° |
| C8 | C9 | H92 | 107.4° | 109.4° |
| C8 | C9 | H91 | 107.4° | 109.5° |
| O8 | C8 | H8 | 110.3° | 109.5° |
| C8 | O8 | HO8 | 109.5° | 114.0° |
| N9 | C9 | H92 | 107.4° | 109.5° |
| N9 | C9 | H91 | 107.4° | 109.5° |
| C9 | N9 | C12 | 120.8° | 120.0° |
| C9 | N9 | HN9 | 119.6° | 120.0° |
| H92 | C9 | H91 | 109.5° | 109.5° |
| C12 | N9 | HN9 | 119.6° | 120.0° |
| N9 | C12 | C13 | 114.8° | 120.0° |
| N9 | C12 | O12 | 124.1° | 120.0° |
| O10 | C10 | C11 | 120.4° | 120.1° |
| C10 | C11 | H111 | 109.5° | 109.5° |
| C10 | C11 | H113 | 109.5° | 109.5° |
| C10 | C11 | H112 | 109.4° | 109.5° |
| H111 | C11 | H113 | 109.5° | 109.4° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| H113 | C11 | H112 | 109.5° | 109.5° |
| C13 | C12 | O12 | 121.1° | 120.0° |
| C12 | C13 | C18 | 120.1° | 120.1° |
| C12 | C13 | C14 | 120.0° | 120.1° |
| C18 | C13 | C14 | 119.8° | 119.7° |
| C13 | C18 | C17 | 120.1° | 119.8° |
| C13 | C18 | H18 | 120.0° | 120.1° |
| C13 | C14 | C15 | 120.2° | 119.8° |
| C13 | C14 | H14 | 119.9° | 120.1° |
| C15 | C14 | H14 | 119.9° | 120.1° |
| C14 | C15 | C16 | 119.9° | 120.2° |
| C14 | C15 | H15 | 120.0° | 119.8° |
| C16 | C15 | H15 | 120.0° | 120.0° |
| C15 | C16 | C17 | 119.9° | 120.3° |
| C15 | C16 | H16 | 120.0° | 119.9° |
| C17 | C16 | H16 | 120.0° | 119.8° |
| C16 | C17 | C18 | 120.1° | 120.2° |
| C16 | C17 | H17 | 120.0° | 119.9° |
| C18 | C17 | H17 | 120.0° | 119.9° |
| C17 | C18 | H18 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C2 | C1 | O1A | 104.6° | 115.0° |
| O2 | C2 | C1 | O1B | 75.9° | 65.0° |
| O2 | C2 | C1 | C3 | 123.5° | 120.1° |
| O2 | C2 | C1 | O6 | 118.1° | 120.0° |
| O2 | C2 | C3 | F1 | 172.0° | 177.7° |
| O2 | C2 | C3 | O6 | 122.3° | 120.0° |
| O2 | C2 | C3 | C4 | 66.2° | 62.3° |
| O2 | C2 | C3 | H32 | 51.4° | 57.6° |
| O2 | C2 | O6 | C6 | 67.8° | 58.9° |
| HO2 | O2 | C2 | C1 | 180.0° | 60.0° |
| HO2 | O2 | C2 | C3 | 54.9° | 179.9° |
| HO2 | O2 | C2 | O6 | 66.4° | 60.0° |
| O1A | C1 | O1B | C2 | 179.5° | 180.0° |
| O1A | C1 | C2 | C3 | 18.8° | 124.9° |
| O1A | C1 | C2 | O6 | 137.3° | 5.0° |
| O1A | C1 | O1B | HO1B | 0.0° | 0.0° |
| O1B | C1 | C2 | C3 | 160.7° | 55.0° |
| O1B | C1 | C2 | O6 | 42.2° | 175.0° |
| C1 | C2 | C3 | F1 | 49.6° | 57.7° |
| C1 | C2 | C3 | O6 | 115.3° | 120.0° |
| C1 | C2 | C3 | C4 | 171.3° | 177.6° |
| C1 | C2 | C3 | H32 | 71.0° | 62.5° |
| C1 | C2 | O6 | C6 | 175.6° | 178.9° |
| C2 | C1 | O1B | HO1B | 179.5° | 180.0° |
| F1 | C3 | C2 | C4 | 121.8° | 120.0° |
| F1 | C3 | C2 | H32 | 120.6° | 120.1° |
| F1 | C3 | C2 | O6 | 65.7° | 62.3° |
| F1 | C3 | C4 | H32 | 119.0° | 120.1° |
| F1 | C3 | C4 | O4 | 54.9° | 56.9° |
| F1 | C3 | C4 | C5 | 64.5° | 62.9° |
| F1 | C3 | C4 | H4 | 176.6° | 177.2° |
| C2 | C3 | C4 | H32 | 117.6° | 119.9° |
| C2 | C3 | C4 | O4 | 178.3° | 176.9° |
| C2 | C3 | C4 | C5 | 59.0° | 57.0° |
| C2 | C3 | C4 | H4 | 60.0° | 62.8° |
| C3 | C2 | O6 | C6 | 54.3° | 61.1° |
| O6 | C2 | C3 | C4 | 56.0° | 57.6° |
| O6 | C2 | C3 | H32 | 173.7° | 177.6° |
| C2 | O6 | C6 | C5 | 54.2° | 61.1° |
| C2 | O6 | C6 | C7 | 172.7° | 178.9° |
| C2 | O6 | C6 | H6 | 68.1° | 58.9° |
| C3 | C4 | O4 | C5 | 119.2° | 119.5° |
| C3 | C4 | O4 | H4 | 120.9° | 120.3° |
| C3 | C4 | C5 | H4 | 118.9° | 119.9° |
| C3 | C4 | O4 | HO4 | 180.0° | 60.0° |
| C3 | C4 | C5 | N5 | 179.6° | 176.9° |
| C3 | C4 | C5 | C6 | 56.7° | 57.0° |
| C3 | C4 | C5 | H5 | 60.6° | 63.0° |
| H32 | C3 | C4 | O4 | 64.0° | 63.2° |
| H32 | C3 | C4 | C5 | 176.6° | 177.0° |
| H32 | C3 | C4 | H4 | 57.7° | 57.1° |
| O4 | C4 | C5 | H4 | 120.8° | 120.2° |
| O4 | C4 | C5 | N5 | 59.3° | 63.2° |
| O4 | C4 | C5 | C6 | 177.0° | 176.8° |
| O4 | C4 | C5 | H5 | 59.7° | 56.9° |
| C5 | C4 | O4 | HO4 | 60.8° | 179.6° |
| C4 | C5 | N5 | C6 | 122.4° | 119.7° |
| C4 | C5 | N5 | H5 | 118.6° | 120.1° |
| C4 | C5 | C6 | H5 | 117.3° | 119.9° |
| C4 | C5 | N5 | C10 | 137.9° | 85.0° |
| C4 | C5 | N5 | HN5 | 42.0° | 94.9° |
| C4 | C5 | C6 | O6 | 53.6° | 57.5° |
| C4 | C5 | C6 | C7 | 171.7° | 177.6° |
| C4 | C5 | C6 | H6 | 69.3° | 62.4° |
| H4 | C4 | O4 | HO4 | 59.1° | 60.3° |
| H4 | C4 | C5 | N5 | 61.5° | 57.0° |
| H4 | C4 | C5 | C6 | 62.2° | 62.9° |
| H4 | C4 | C5 | H5 | 179.5° | 177.2° |
| N5 | C5 | C6 | H5 | 119.4° | 120.2° |
| C5 | N5 | C10 | HN5 | 180.0° | 179.9° |
| N5 | C5 | C6 | O6 | 176.9° | 177.5° |
| N5 | C5 | C6 | C7 | 65.1° | 62.5° |
| N5 | C5 | C6 | H6 | 53.9° | 57.6° |
| C5 | N5 | C10 | O10 | 1.3° | 0.0° |
| C5 | N5 | C10 | C11 | 179.7° | 180.0° |
| C6 | C5 | N5 | C10 | 99.6° | 155.3° |
| C6 | C5 | N5 | HN5 | 80.4° | 24.8° |
| C5 | C6 | O6 | C7 | 118.6° | 120.0° |
| C5 | C6 | O6 | H6 | 122.2° | 120.0° |
| C5 | C6 | C7 | H6 | 119.0° | 120.0° |
| C5 | C6 | C7 | O7 | 51.0° | 55.0° |
| C5 | C6 | C7 | C8 | 172.1° | 175.0° |
| C5 | C6 | C7 | H7 | 69.3° | 64.9° |
| H5 | C5 | N5 | C10 | 19.4° | 35.1° |
| H5 | C5 | N5 | HN5 | 160.6° | 144.9° |
| H5 | C5 | C6 | O6 | 63.7° | 62.3° |
| H5 | C5 | C6 | C7 | 54.4° | 57.7° |
| H5 | C5 | C6 | H6 | 173.4° | 177.7° |
| N5 | C10 | O10 | C11 | 179.0° | 180.0° |
| N5 | C10 | C11 | H111 | 179.1° | 0.1° |
| N5 | C10 | C11 | H113 | 60.9° | 120.0° |
| N5 | C10 | C11 | H112 | 59.1° | 120.0° |
| HN5 | N5 | C10 | O10 | 178.8° | 180.0° |
| HN5 | N5 | C10 | C11 | 0.3° | 0.0° |
| O6 | C6 | C7 | H6 | 120.1° | 120.0° |
| O6 | C6 | C7 | O7 | 69.9° | 65.0° |
| O6 | C6 | C7 | C8 | 51.1° | 55.0° |
| O6 | C6 | C7 | H7 | 169.8° | 175.1° |
| C6 | C7 | O7 | C8 | 122.1° | 120.0° |
| C6 | C7 | O7 | H7 | 119.5° | 120.0° |
| C6 | C7 | C8 | H7 | 118.7° | 120.0° |
| C6 | C7 | O7 | HO7 | 81.5° | 60.0° |
| C6 | C7 | C8 | C9 | 171.1° | 180.0° |
| C6 | C7 | C8 | O8 | 67.9° | 60.0° |
| C6 | C7 | C8 | H8 | 52.7° | 60.0° |
| H6 | C6 | C7 | O7 | 170.0° | 175.1° |
| H6 | C6 | C7 | C8 | 68.9° | 65.0° |
| H6 | C6 | C7 | H7 | 49.8° | 55.1° |
| O7 | C7 | C8 | H7 | 119.3° | 120.0° |
| O7 | C7 | C8 | C9 | 49.0° | 60.1° |
| O7 | C7 | C8 | O8 | 170.1° | 180.0° |
| O7 | C7 | C8 | H8 | 69.3° | 60.0° |
| C8 | C7 | O7 | HO7 | 156.5° | 59.9° |
| C7 | C8 | C9 | O8 | 120.2° | 119.9° |
| C7 | C8 | C9 | H8 | 118.3° | 120.0° |
| C7 | C8 | O8 | H8 | 119.8° | 120.0° |
| C7 | C8 | O8 | HO8 | 180.0° | 60.0° |
| C7 | C8 | C9 | N9 | 76.2° | 175.0° |
| C7 | C8 | C9 | H92 | 45.0° | 55.0° |
| C7 | C8 | C9 | H91 | 162.6° | 65.0° |
| H7 | C7 | O7 | HO7 | 38.0° | 180.0° |
| H7 | C7 | C8 | C9 | 70.3° | 60.0° |
| H7 | C7 | C8 | O8 | 50.8° | 60.0° |
| H7 | C7 | C8 | H8 | 171.4° | 180.0° |
| C9 | C8 | O8 | H8 | 120.7° | 120.1° |
| C9 | C8 | O8 | HO8 | 60.5° | 59.9° |
| C8 | C9 | N9 | H92 | 121.2° | 119.9° |
| C8 | C9 | N9 | H91 | 121.2° | 120.0° |
| C8 | C9 | H92 | H91 | 116.3° | 120.0° |
| C8 | C9 | N9 | C12 | 136.0° | 180.0° |
| C8 | C9 | N9 | HN9 | 44.0° | 0.1° |
| O8 | C8 | C9 | N9 | 163.6° | 65.1° |
| O8 | C8 | C9 | H92 | 75.2° | 175.0° |
| O8 | C8 | C9 | H91 | 42.5° | 55.0° |
| H8 | C8 | O8 | HO8 | 60.2° | 180.0° |
| H8 | C8 | C9 | N9 | 42.1° | 55.0° |
| H8 | C8 | C9 | H92 | 163.3° | 65.0° |
| H8 | C8 | C9 | H91 | 79.0° | 175.0° |
| N9 | C9 | H92 | H91 | 116.2° | 120.1° |
| C9 | N9 | C12 | HN9 | 180.0° | 180.0° |
| C9 | N9 | C12 | C13 | 178.7° | 180.0° |
| C9 | N9 | C12 | O12 | 1.4° | 0.0° |
| H92 | C9 | N9 | C12 | 102.8° | 60.0° |
| H92 | C9 | N9 | HN9 | 77.2° | 120.0° |
| H91 | C9 | N9 | C12 | 14.8° | 60.0° |
| H91 | C9 | N9 | HN9 | 165.2° | 120.0° |
| N9 | C12 | C13 | O12 | 179.9° | 179.9° |
| N9 | C12 | C13 | C18 | 7.0° | 0.3° |
| N9 | C12 | C13 | C14 | 168.3° | 180.0° |
| HN9 | N9 | C12 | C13 | 1.3° | 0.0° |
| HN9 | N9 | C12 | O12 | 178.6° | 180.0° |
| O10 | C10 | C11 | H111 | 0.0° | 180.0° |
| O10 | C10 | C11 | H113 | 120.0° | 60.1° |
| O10 | C10 | C11 | H112 | 120.0° | 60.0° |
| C10 | C11 | H111 | H113 | 120.0° | 120.0° |
| C10 | C11 | H111 | H112 | 120.0° | 120.1° |
| C10 | C11 | H113 | H112 | 119.9° | 120.0° |
| H111 | C11 | H113 | H112 | 120.0° | 120.0° |
| C12 | C13 | C18 | C14 | 175.3° | 179.7° |
| C12 | C13 | C14 | C15 | 175.0° | 180.0° |
| C12 | C13 | C14 | H14 | 5.0° | 0.0° |
| C12 | C13 | C18 | C17 | 174.8° | 179.8° |
| C12 | C13 | C18 | H18 | 5.2° | 0.3° |
| O12 | C12 | C13 | C18 | 172.8° | 179.7° |
| O12 | C12 | C13 | C14 | 11.8° | 0.1° |
| C18 | C13 | C14 | C15 | 0.3° | 0.2° |
| C18 | C13 | C14 | H14 | 179.7° | 179.8° |
| C13 | C18 | C17 | C16 | 0.4° | 0.5° |
| C13 | C18 | C17 | H18 | 180.0° | 179.5° |
| C13 | C18 | C17 | H17 | 179.7° | 179.7° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.0° | 0.1° |
| C13 | C14 | C15 | H15 | 180.0° | 180.0° |
| C14 | C13 | C18 | C17 | 0.5° | 0.5° |
| C14 | C13 | C18 | H18 | 179.5° | 180.0° |
| C14 | C15 | C16 | H15 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.1° | 0.1° |
| C14 | C15 | C16 | H16 | 179.9° | 179.9° |
| H14 | C14 | C15 | C16 | 180.0° | 179.9° |
| H14 | C14 | C15 | H15 | 0.0° | 0.0° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.1° | 0.2° |
| C15 | C16 | C17 | H17 | 180.0° | 180.0° |
| H15 | C15 | C16 | C17 | 179.9° | 180.0° |
| H15 | C15 | C16 | H16 | 0.1° | 0.0° |
| C16 | C17 | C18 | H17 | 180.0° | 179.8° |
| C16 | C17 | C18 | H18 | 179.6° | 180.0° |
| H16 | C16 | C17 | C18 | 180.0° | 179.8° |
| H16 | C16 | C17 | H17 | 0.0° | 0.0° |
| H17 | C17 | C18 | H18 | 0.3° | 0.2° |
