FXB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | doub | 1.31Å | 1.32Å | |
| C02 | C03 | sing | 1.51Å | 1.53Å | |
| C18 | C16 | sing | 1.53Å | 1.52Å | |
| C17 | C16 | sing | 1.53Å | 1.53Å | |
| C03 | O04 | sing | 1.43Å | 1.40Å | |
| C16 | N15 | sing | 1.46Å | 1.46Å | |
| O04 | C05 | sing | 1.36Å | 1.40Å | |
| C19 | C14 | sing | 1.51Å | 1.59Å | |
| C19 | C20 | sing | 1.53Å | 1.54Å | |
| N15 | C14 | sing | 1.34Å | 1.35Å | Aromatic |
| N15 | C11 | sing | 1.37Å | 1.38Å | Aromatic |
| C14 | C13 | doub | 1.39Å | 1.42Å | Aromatic |
| C20 | C21 | sing | 1.53Å | 1.51Å | |
| C05 | C06 | doub | 1.40Å | 1.40Å | Aromatic |
| C05 | C10 | sing | 1.39Å | 1.41Å | Aromatic |
| C11 | C10 | sing | 1.48Å | 1.46Å | |
| C11 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C06 | C07 | sing | 1.38Å | 1.41Å | Aromatic |
| C10 | C09 | doub | 1.40Å | 1.41Å | Aromatic |
| C13 | C12 | sing | 1.46Å | 1.42Å | Aromatic |
| C13 | C22 | sing | 1.47Å | 1.51Å | |
| C21 | C22 | sing | 1.52Å | 1.47Å | |
| C12 | C24 | sing | 1.47Å | 1.49Å | |
| C22 | O23 | doub | 1.21Å | 1.18Å | |
| C07 | C08 | doub | 1.39Å | 1.40Å | Aromatic |
| C09 | C24 | sing | 1.49Å | 1.51Å | |
| C09 | C08 | sing | 1.39Å | 1.39Å | Aromatic |
| C24 | O25 | doub | 1.21Å | 1.19Å | |
| C16 | H1 | sing | 1.09Å | 1.10Å | |
| C17 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.08Å | 1.08Å | |
| C01 | H6 | sing | 1.08Å | 1.08Å | |
| C02 | H7 | sing | 1.08Å | 1.08Å | |
| C03 | H8 | sing | 1.09Å | 1.10Å | |
| C03 | H9 | sing | 1.09Å | 1.10Å | |
| C06 | H10 | sing | 1.08Å | 1.08Å | |
| C07 | H11 | sing | 1.08Å | 1.08Å | |
| C08 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C20 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | H19 | sing | 1.09Å | 1.10Å | |
| C21 | H20 | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 121.7° | 120.0° |
| C02 | C01 | H5 | 120.0° | 120.0° |
| C02 | C01 | H6 | 120.0° | 120.0° |
| C01 | C02 | H7 | 119.1° | 120.0° |
| C02 | C03 | O04 | 108.1° | 109.5° |
| C03 | C02 | H7 | 119.2° | 120.0° |
| C02 | C03 | H8 | 109.8° | 109.5° |
| C02 | C03 | H9 | 109.8° | 109.5° |
| C18 | C16 | C17 | 113.2° | 109.5° |
| C18 | C16 | N15 | 112.9° | 109.5° |
| C18 | C16 | H1 | 105.9° | 109.5° |
| C16 | C18 | H13 | 109.5° | 109.5° |
| C16 | C18 | H14 | 109.4° | 109.5° |
| C16 | C18 | H15 | 109.5° | 109.4° |
| C17 | C16 | N15 | 111.7° | 109.5° |
| C17 | C16 | H1 | 105.8° | 109.4° |
| C16 | C17 | H2 | 109.5° | 109.5° |
| C16 | C17 | H3 | 109.4° | 109.5° |
| C16 | C17 | H4 | 109.4° | 109.5° |
| C03 | O04 | C05 | 115.7° | 117.0° |
| O04 | C03 | H8 | 109.8° | 109.5° |
| O04 | C03 | H9 | 109.8° | 109.4° |
| C16 | N15 | C14 | 125.3° | 124.6° |
| C16 | N15 | C11 | 124.8° | 124.5° |
| N15 | C16 | H1 | 106.6° | 109.5° |
| O04 | C05 | C06 | 119.4° | 120.1° |
| O04 | C05 | C10 | 120.4° | 120.1° |
| C14 | C19 | C20 | 112.8° | 109.3° |
| C19 | C14 | N15 | 131.9° | 129.0° |
| C19 | C14 | C13 | 119.4° | 122.6° |
| C14 | C19 | H16 | 108.6° | 109.5° |
| C14 | C19 | H17 | 108.7° | 109.5° |
| C19 | C20 | C21 | 114.8° | 110.7° |
| C20 | C19 | H16 | 108.6° | 109.5° |
| C20 | C19 | H17 | 108.6° | 109.5° |
| C19 | C20 | H18 | 108.1° | 109.2° |
| C19 | C20 | H19 | 108.1° | 109.2° |
| C14 | N15 | C11 | 109.9° | 110.9° |
| N15 | C14 | C13 | 108.7° | 108.4° |
| N15 | C11 | C10 | 142.7° | 142.8° |
| N15 | C11 | C12 | 107.8° | 108.3° |
| C14 | C13 | C12 | 106.1° | 106.8° |
| C14 | C13 | C22 | 121.2° | 122.1° |
| C20 | C21 | C22 | 113.5° | 108.3° |
| C21 | C20 | H18 | 108.1° | 109.2° |
| C21 | C20 | H19 | 108.1° | 109.3° |
| C20 | C21 | H20 | 108.5° | 109.7° |
| C20 | C21 | H21 | 108.5° | 109.7° |
| C06 | C05 | C10 | 120.2° | 119.8° |
| C05 | C06 | C07 | 120.0° | 120.3° |
| C05 | C06 | H10 | 120.0° | 119.8° |
| C05 | C10 | C11 | 131.9° | 132.0° |
| C05 | C10 | C09 | 119.1° | 119.5° |
| C10 | C11 | C12 | 109.5° | 108.9° |
| C11 | C10 | C09 | 109.0° | 108.6° |
| C11 | C12 | C13 | 107.5° | 105.6° |
| C11 | C12 | C24 | 108.2° | 108.3° |
| C06 | C07 | C08 | 119.9° | 120.3° |
| C07 | C06 | H10 | 120.0° | 119.8° |
| C06 | C07 | H11 | 120.0° | 119.8° |
| C10 | C09 | C24 | 107.9° | 107.3° |
| C10 | C09 | C08 | 120.6° | 120.1° |
| C12 | C13 | C22 | 132.7° | 131.1° |
| C13 | C12 | C24 | 144.2° | 146.1° |
| C13 | C22 | C21 | 120.0° | 115.1° |
| C13 | C22 | O23 | 119.1° | 122.5° |
| C21 | C22 | O23 | 120.9° | 122.4° |
| C22 | C21 | H20 | 108.5° | 109.7° |
| C22 | C21 | H21 | 108.5° | 109.7° |
| C12 | C24 | C09 | 105.4° | 106.9° |
| C12 | C24 | O25 | 127.6° | 126.5° |
| C07 | C08 | C09 | 120.2° | 120.0° |
| C08 | C07 | H11 | 120.0° | 119.9° |
| C07 | C08 | H12 | 119.9° | 120.0° |
| C24 | C09 | C08 | 131.5° | 132.6° |
| C09 | C24 | O25 | 127.0° | 126.5° |
| C09 | C08 | H12 | 119.9° | 120.0° |
| H2 | C17 | H3 | 109.5° | 109.4° |
| H2 | C17 | H4 | 109.5° | 109.4° |
| H3 | C17 | H4 | 109.5° | 109.5° |
| H5 | C01 | H6 | 120.0° | 120.0° |
| H8 | C03 | H9 | 109.5° | 109.4° |
| H13 | C18 | H14 | 109.5° | 109.5° |
| H13 | C18 | H15 | 109.5° | 109.5° |
| H14 | C18 | H15 | 109.5° | 109.5° |
| H16 | C19 | H17 | 109.5° | 109.6° |
| H18 | C20 | H19 | 109.5° | 109.2° |
| H20 | C21 | H21 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | H7 | 180.0° | 180.0° |
| C01 | C02 | C03 | O04 | 131.7° | 134.9° |
| C02 | C01 | H5 | H6 | 180.0° | 179.9° |
| C01 | C02 | C03 | H8 | 108.5° | 105.0° |
| C01 | C02 | C03 | H9 | 11.9° | 15.0° |
| C02 | C03 | O04 | H8 | 119.8° | 120.1° |
| C02 | C03 | O04 | H9 | 119.8° | 120.0° |
| C02 | C03 | O04 | C05 | 156.6° | 180.0° |
| C03 | C02 | C01 | H5 | 0.0° | 180.0° |
| C03 | C02 | C01 | H6 | 180.0° | 0.1° |
| C02 | C03 | H8 | H9 | 120.6° | 120.0° |
| C18 | C16 | C17 | N15 | 128.8° | 120.0° |
| C18 | C16 | C17 | H1 | 115.5° | 120.0° |
| C18 | C16 | N15 | H1 | 115.9° | 120.0° |
| C18 | C16 | N15 | C14 | 70.4° | 53.9° |
| C18 | C16 | N15 | C11 | 110.3° | 126.1° |
| C18 | C16 | C17 | H2 | 180.0° | 54.6° |
| C18 | C16 | C17 | H3 | 60.0° | 65.3° |
| C18 | C16 | C17 | H4 | 60.0° | 174.6° |
| C16 | C18 | H13 | H14 | 120.0° | 120.0° |
| C16 | C18 | H13 | H15 | 120.0° | 119.9° |
| C16 | C18 | H14 | H15 | 120.0° | 120.0° |
| C17 | C16 | N15 | H1 | 115.2° | 120.0° |
| C17 | C16 | N15 | C14 | 58.5° | 66.1° |
| C17 | C16 | N15 | C11 | 120.7° | 113.9° |
| C16 | C17 | H2 | H3 | 120.0° | 120.0° |
| C16 | C17 | H2 | H4 | 120.0° | 120.0° |
| C16 | C17 | H3 | H4 | 120.0° | 120.0° |
| C17 | C16 | C18 | H13 | 180.0° | 175.4° |
| C17 | C16 | C18 | H14 | 60.0° | 55.4° |
| C17 | C16 | C18 | H15 | 60.0° | 64.6° |
| C03 | O04 | C05 | C06 | 7.3° | 0.0° |
| C03 | O04 | C05 | C10 | 172.4° | 180.0° |
| O04 | C03 | C02 | H7 | 48.3° | 45.0° |
| O04 | C03 | H8 | H9 | 120.6° | 119.9° |
| C16 | N15 | C14 | C19 | 0.4° | 0.1° |
| C16 | N15 | C14 | C11 | 179.3° | 180.0° |
| C16 | N15 | C14 | C13 | 179.7° | 179.8° |
| C16 | N15 | C11 | C10 | 1.1° | 0.1° |
| C16 | N15 | C11 | C12 | 179.8° | 179.6° |
| N15 | C16 | C17 | H2 | 51.2° | 65.4° |
| N15 | C16 | C17 | H3 | 68.8° | 174.7° |
| N15 | C16 | C17 | H4 | 171.2° | 54.6° |
| N15 | C16 | C18 | H13 | 51.8° | 64.6° |
| N15 | C16 | C18 | H14 | 171.8° | 175.3° |
| N15 | C16 | C18 | H15 | 68.2° | 55.3° |
| O04 | C05 | C06 | C10 | 179.7° | 180.0° |
| O04 | C05 | C10 | C11 | 0.0° | 0.0° |
| O04 | C05 | C06 | C07 | 179.7° | 180.0° |
| O04 | C05 | C10 | C09 | 179.9° | 180.0° |
| C05 | O04 | C03 | H8 | 36.8° | 59.9° |
| C05 | O04 | C03 | H9 | 83.6° | 60.0° |
| O04 | C05 | C06 | H10 | 0.2° | 0.0° |
| C14 | C19 | C20 | H16 | 120.5° | 119.9° |
| C14 | C19 | C20 | H17 | 120.5° | 120.0° |
| C19 | C14 | N15 | C13 | 180.0° | 179.9° |
| C19 | C14 | N15 | C11 | 179.7° | 179.9° |
| C14 | C19 | C20 | C21 | 43.2° | 52.8° |
| C19 | C14 | C13 | C12 | 179.9° | 179.9° |
| C19 | C14 | C13 | C22 | 0.9° | 0.2° |
| C14 | C19 | H16 | H17 | 118.5° | 120.1° |
| C14 | C19 | C20 | H18 | 77.6° | 173.1° |
| C14 | C19 | C20 | H19 | 164.0° | 67.6° |
| C20 | C19 | C14 | N15 | 162.1° | 159.3° |
| C20 | C19 | C14 | C13 | 17.8° | 20.5° |
| C19 | C20 | C21 | H18 | 120.8° | 120.3° |
| C19 | C20 | C21 | H19 | 120.8° | 120.3° |
| C19 | C20 | C21 | C22 | 49.8° | 64.7° |
| C20 | C19 | H16 | H17 | 118.5° | 120.1° |
| C19 | C20 | H18 | H19 | 117.6° | 119.3° |
| C19 | C20 | C21 | H20 | 170.4° | 55.0° |
| C19 | C20 | C21 | H21 | 70.8° | 175.6° |
| C14 | N15 | C11 | C10 | 179.6° | 179.9° |
| C14 | N15 | C11 | C12 | 0.4° | 0.4° |
| N15 | C14 | C13 | C12 | 0.1° | 0.0° |
| N15 | C14 | C13 | C22 | 179.2° | 179.9° |
| C14 | N15 | C16 | H1 | 173.7° | 174.0° |
| N15 | C14 | C19 | H16 | 41.7° | 80.8° |
| N15 | C14 | C19 | H17 | 77.3° | 39.4° |
| C11 | N15 | C14 | C13 | 0.3° | 0.2° |
| N15 | C11 | C10 | C05 | 0.4° | 0.4° |
| N15 | C11 | C10 | C12 | 179.1° | 179.7° |
| N15 | C11 | C10 | C09 | 179.5° | 179.6° |
| N15 | C11 | C12 | C13 | 0.4° | 0.3° |
| N15 | C11 | C12 | C24 | 179.6° | 179.7° |
| C11 | N15 | C16 | H1 | 5.5° | 6.0° |
| C14 | C13 | C12 | C11 | 0.2° | 0.2° |
| C14 | C13 | C12 | C22 | 178.9° | 179.9° |
| C14 | C13 | C22 | C21 | 5.4° | 11.4° |
| C14 | C13 | C12 | C24 | 179.8° | 179.8° |
| C14 | C13 | C22 | O23 | 176.8° | 168.6° |
| C13 | C14 | C19 | H16 | 138.3° | 99.4° |
| C13 | C14 | C19 | H17 | 102.7° | 140.5° |
| C20 | C21 | C22 | C13 | 30.5° | 42.5° |
| C20 | C21 | C22 | H20 | 120.6° | 119.7° |
| C20 | C21 | C22 | H21 | 120.6° | 119.7° |
| C20 | C21 | C22 | O23 | 151.8° | 137.5° |
| C21 | C20 | C19 | H16 | 163.7° | 67.1° |
| C21 | C20 | C19 | H17 | 77.3° | 172.7° |
| C21 | C20 | H18 | H19 | 117.6° | 119.4° |
| C20 | C21 | H20 | H21 | 118.2° | 120.6° |
| C06 | C05 | C10 | C11 | 179.7° | 180.0° |
| C05 | C06 | C07 | H10 | 180.0° | 180.0° |
| C06 | C05 | C10 | C09 | 0.4° | 0.0° |
| C05 | C06 | C07 | C08 | 0.5° | 0.1° |
| C05 | C06 | C07 | H11 | 179.5° | 179.9° |
| C05 | C10 | C11 | C09 | 179.9° | 180.0° |
| C05 | C10 | C11 | C12 | 179.5° | 179.9° |
| C10 | C05 | C06 | C07 | 0.6° | 0.0° |
| C05 | C10 | C09 | C24 | 179.5° | 180.0° |
| C05 | C10 | C09 | C08 | 0.2° | 0.0° |
| C10 | C05 | C06 | H10 | 179.5° | 180.0° |
| C10 | C11 | C12 | C13 | 179.8° | 179.8° |
| C10 | C11 | C12 | C24 | 0.2° | 0.1° |
| C11 | C10 | C09 | C24 | 0.4° | 0.0° |
| C11 | C10 | C09 | C08 | 179.9° | 180.0° |
| C12 | C11 | C10 | C09 | 0.4° | 0.1° |
| C11 | C12 | C13 | C24 | 180.0° | 179.9° |
| C11 | C12 | C13 | C22 | 178.7° | 179.7° |
| C11 | C12 | C24 | C09 | 0.1° | 0.1° |
| C11 | C12 | C24 | O25 | 179.2° | 179.9° |
| C06 | C07 | C08 | H11 | 180.0° | 180.0° |
| C06 | C07 | C08 | C09 | 0.2° | 0.1° |
| C06 | C07 | C08 | H12 | 179.7° | 179.9° |
| C10 | C09 | C24 | C12 | 0.3° | 0.1° |
| C10 | C09 | C08 | C07 | 0.1° | 0.1° |
| C10 | C09 | C24 | C08 | 179.6° | 179.9° |
| C10 | C09 | C24 | O25 | 178.9° | 179.9° |
| C10 | C09 | C08 | H12 | 179.9° | 180.0° |
| C12 | C13 | C22 | C21 | 173.4° | 168.5° |
| C12 | C13 | C22 | O23 | 4.4° | 11.5° |
| C13 | C12 | C24 | C09 | 179.9° | 179.8° |
| C13 | C12 | C24 | O25 | 0.8° | 0.2° |
| C13 | C22 | C21 | O23 | 177.7° | 180.0° |
| C22 | C13 | C12 | C24 | 1.3° | 0.3° |
| C13 | C22 | C21 | H20 | 151.1° | 77.2° |
| C13 | C22 | C21 | H21 | 90.1° | 162.2° |
| C22 | C21 | C20 | H18 | 70.9° | 174.9° |
| C22 | C21 | C20 | H19 | 170.6° | 55.6° |
| C22 | C21 | H20 | H21 | 118.2° | 120.6° |
| C12 | C24 | C09 | O25 | 179.3° | 180.0° |
| C12 | C24 | C09 | C08 | 179.9° | 180.0° |
| O23 | C22 | C21 | H20 | 31.2° | 102.8° |
| O23 | C22 | C21 | H21 | 87.7° | 17.8° |
| C07 | C08 | C09 | C24 | 179.5° | 180.0° |
| C07 | C08 | C09 | H12 | 180.0° | 179.9° |
| C08 | C07 | C06 | H10 | 179.5° | 180.0° |
| C24 | C09 | C08 | H12 | 0.6° | 0.0° |
| C08 | C09 | C24 | O25 | 0.7° | 0.0° |
| C09 | C08 | C07 | H11 | 179.7° | 179.9° |
| H1 | C16 | C17 | H2 | 64.5° | 174.6° |
| H1 | C16 | C17 | H3 | 175.5° | 54.6° |
| H1 | C16 | C17 | H4 | 55.5° | 65.4° |
| H1 | C16 | C18 | H13 | 64.5° | 55.4° |
| H1 | C16 | C18 | H14 | 55.5° | 64.6° |
| H1 | C16 | C18 | H15 | 175.5° | 175.4° |
| H2 | C17 | H3 | H4 | 120.0° | 120.0° |
| H5 | C01 | C02 | H7 | 180.0° | 0.1° |
| H6 | C01 | C02 | H7 | 0.0° | 180.0° |
| H7 | C02 | C03 | H8 | 71.5° | 75.1° |
| H7 | C02 | C03 | H9 | 168.0° | 165.0° |
| H10 | C06 | C07 | H11 | 0.5° | 0.0° |
| H11 | C07 | C08 | H12 | 0.3° | 0.0° |
| H13 | C18 | H14 | H15 | 120.0° | 120.0° |
| H16 | C19 | C20 | H18 | 42.9° | 53.2° |
| H16 | C19 | C20 | H19 | 75.5° | 172.5° |
| H17 | C19 | C20 | H18 | 161.9° | 67.0° |
| H17 | C19 | C20 | H19 | 43.4° | 52.4° |
| H18 | C20 | C21 | H20 | 49.6° | 65.4° |
| H18 | C20 | C21 | H21 | 168.5° | 55.3° |
| H19 | C20 | C21 | H20 | 68.8° | 175.3° |
| H19 | C20 | C21 | H21 | 50.0° | 64.1° |
