FXJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C02 | doub | 1.22Å | 1.29Å | |
| O28 | N26 | doub | 1.22Å | 1.16Å | |
| O23 | C14 | doub | 1.22Å | 1.20Å | |
| N26 | O27 | sing | 1.22Å | 1.24Å | |
| N26 | C25 | sing | 1.48Å | 1.51Å | |
| C02 | C24 | sing | 1.48Å | 1.47Å | |
| C02 | N03 | sing | 1.35Å | 1.31Å | |
| C25 | C24 | doub | 1.40Å | 1.36Å | Aromatic |
| C25 | C29 | sing | 1.38Å | 1.42Å | Aromatic |
| BR1 | C07 | sing | 1.89Å | 1.69Å | |
| C16 | C17 | doub | 1.38Å | 1.36Å | Aromatic |
| C16 | C15 | sing | 1.40Å | 1.44Å | Aromatic |
| C06 | C07 | doub | 1.38Å | 1.47Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.38Å | Aromatic |
| C24 | C32 | sing | 1.40Å | 1.43Å | Aromatic |
| C07 | C09 | sing | 1.38Å | 1.42Å | Aromatic |
| C29 | C30 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.47Å | 1.45Å | |
| C14 | O13 | sing | 1.35Å | 1.38Å | |
| C05 | C04 | sing | 1.51Å | 1.54Å | |
| C05 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C04 | N03 | sing | 1.46Å | 1.51Å | |
| C09 | C10 | doub | 1.38Å | 1.36Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
| C32 | C31 | doub | 1.38Å | 1.42Å | Aromatic |
| C12 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| C12 | O13 | sing | 1.36Å | 1.34Å | |
| C15 | C22 | doub | 1.40Å | 1.38Å | Aromatic |
| C30 | C31 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | BR2 | sing | 1.89Å | 1.97Å | |
| C18 | O19 | sing | 1.36Å | 1.33Å | |
| C18 | C21 | doub | 1.39Å | 1.46Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| O19 | C20 | sing | 1.43Å | 1.52Å | |
| C17 | H1 | sing | 1.08Å | 1.08Å | |
| C20 | H2 | sing | 1.09Å | 1.10Å | |
| C20 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.08Å | 1.08Å | |
| C22 | H6 | sing | 1.08Å | 1.08Å | |
| N03 | H7 | sing | 0.97Å | 1.00Å | |
| C04 | H8 | sing | 1.09Å | 1.10Å | |
| C04 | H9 | sing | 1.09Å | 1.10Å | |
| C06 | H10 | sing | 1.08Å | 1.08Å | |
| C09 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C29 | H13 | sing | 1.08Å | 1.08Å | |
| C30 | H14 | sing | 1.08Å | 1.08Å | |
| C31 | H15 | sing | 1.08Å | 1.08Å | |
| C32 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C24 | 117.3° | 120.0° |
| O01 | C02 | N03 | 124.5° | 120.0° |
| O28 | N26 | O27 | 121.3° | 119.9° |
| O28 | N26 | C25 | 123.4° | 120.0° |
| O23 | C14 | C15 | 122.8° | 120.0° |
| O23 | C14 | O13 | 115.4° | 120.0° |
| O27 | N26 | C25 | 115.0° | 120.0° |
| N26 | C25 | C24 | 120.6° | 120.1° |
| N26 | C25 | C29 | 114.4° | 120.1° |
| C24 | C02 | N03 | 118.1° | 120.0° |
| C02 | C24 | C25 | 126.9° | 120.2° |
| C02 | C24 | C32 | 116.8° | 120.1° |
| C02 | N03 | C04 | 124.1° | 120.0° |
| C02 | N03 | H7 | 118.0° | 120.0° |
| C24 | C25 | C29 | 124.8° | 119.8° |
| C25 | C24 | C32 | 116.1° | 119.7° |
| C25 | C29 | C30 | 118.7° | 120.2° |
| C25 | C29 | H13 | 120.6° | 119.9° |
| BR1 | C07 | C06 | 122.6° | 119.9° |
| BR1 | C07 | C09 | 118.9° | 120.0° |
| C17 | C16 | C15 | 123.2° | 119.9° |
| C16 | C17 | C18 | 120.9° | 120.1° |
| C16 | C17 | H1 | 119.5° | 119.9° |
| C17 | C16 | H12 | 118.4° | 120.1° |
| C16 | C15 | C14 | 126.4° | 120.1° |
| C16 | C15 | C22 | 115.8° | 119.8° |
| C15 | C16 | H12 | 118.4° | 120.0° |
| C07 | C06 | C05 | 122.7° | 120.1° |
| C06 | C07 | C09 | 118.4° | 120.1° |
| C07 | C06 | H10 | 118.6° | 120.0° |
| C06 | C05 | C04 | 125.7° | 120.0° |
| C06 | C05 | C12 | 117.1° | 120.0° |
| C05 | C06 | H10 | 118.6° | 120.0° |
| C24 | C32 | C31 | 119.3° | 119.8° |
| C24 | C32 | H16 | 120.4° | 120.1° |
| C07 | C09 | C10 | 114.8° | 120.1° |
| C07 | C09 | H11 | 122.6° | 120.0° |
| C29 | C30 | C31 | 118.8° | 120.3° |
| C30 | C29 | H13 | 120.7° | 119.9° |
| C29 | C30 | H14 | 120.6° | 119.9° |
| C15 | C14 | O13 | 121.6° | 120.0° |
| C14 | C15 | C22 | 117.8° | 120.1° |
| C14 | O13 | C12 | 125.2° | 117.0° |
| C04 | C05 | C12 | 117.2° | 120.0° |
| C05 | C04 | N03 | 112.7° | 109.5° |
| C05 | C04 | H8 | 108.7° | 109.5° |
| C05 | C04 | H9 | 108.6° | 109.5° |
| C05 | C12 | C10 | 119.3° | 119.9° |
| C05 | C12 | O13 | 115.5° | 120.1° |
| C04 | N03 | H7 | 117.9° | 120.0° |
| N03 | C04 | H8 | 108.7° | 109.4° |
| N03 | C04 | H9 | 108.6° | 109.5° |
| C09 | C10 | C12 | 127.4° | 119.9° |
| C09 | C10 | BR2 | 119.7° | 120.1° |
| C10 | C09 | H11 | 122.6° | 120.0° |
| C17 | C18 | O19 | 122.3° | 119.9° |
| C17 | C18 | C21 | 117.5° | 120.2° |
| C18 | C17 | H1 | 119.5° | 120.0° |
| C32 | C31 | C30 | 122.2° | 120.2° |
| C32 | C31 | H15 | 118.9° | 119.9° |
| C31 | C32 | H16 | 120.4° | 120.1° |
| C10 | C12 | O13 | 125.0° | 120.1° |
| C12 | C10 | BR2 | 112.9° | 120.0° |
| C15 | C22 | C21 | 122.5° | 119.9° |
| C15 | C22 | H6 | 118.8° | 120.0° |
| C31 | C30 | H14 | 120.6° | 119.8° |
| C30 | C31 | H15 | 118.9° | 120.0° |
| O19 | C18 | C21 | 120.2° | 119.9° |
| C18 | O19 | C20 | 113.2° | 117.0° |
| C18 | C21 | C22 | 119.7° | 120.1° |
| C18 | C21 | H5 | 120.1° | 119.9° |
| C22 | C21 | H5 | 120.2° | 119.9° |
| C21 | C22 | H6 | 118.7° | 120.0° |
| O19 | C20 | H2 | 109.5° | 109.5° |
| O19 | C20 | H3 | 109.5° | 109.4° |
| O19 | C20 | H4 | 109.5° | 109.5° |
| H2 | C20 | H3 | 109.4° | 109.5° |
| H2 | C20 | H4 | 109.5° | 109.5° |
| H3 | C20 | H4 | 109.5° | 109.5° |
| H8 | C04 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C24 | N03 | 176.3° | 180.0° |
| O01 | C02 | C24 | C25 | 56.6° | 55.5° |
| O01 | C02 | C24 | C32 | 117.3° | 124.8° |
| O01 | C02 | N03 | C04 | 0.3° | 0.1° |
| O01 | C02 | N03 | H7 | 179.7° | 180.0° |
| O28 | N26 | O27 | C25 | 174.3° | 179.9° |
| O28 | N26 | C25 | C24 | 156.6° | 6.4° |
| O28 | N26 | C25 | C29 | 28.0° | 173.5° |
| O23 | C14 | C15 | C16 | 7.4° | 179.8° |
| O23 | C14 | C15 | O13 | 174.2° | 180.0° |
| O23 | C14 | O13 | C12 | 14.9° | 0.1° |
| O23 | C14 | C15 | C22 | 172.3° | 0.0° |
| O27 | N26 | C25 | C24 | 29.3° | 173.5° |
| O27 | N26 | C25 | C29 | 146.1° | 6.6° |
| N26 | C25 | C24 | C02 | 8.8° | 0.2° |
| N26 | C25 | C24 | C29 | 174.9° | 179.9° |
| N26 | C25 | C24 | C32 | 177.3° | 179.9° |
| N26 | C25 | C29 | C30 | 175.9° | 179.9° |
| N26 | C25 | C29 | H13 | 4.1° | 0.1° |
| C02 | C24 | C25 | C32 | 173.9° | 179.7° |
| C02 | C24 | C25 | C29 | 176.3° | 179.7° |
| C24 | C02 | N03 | C04 | 175.7° | 180.0° |
| C02 | C24 | C32 | C31 | 178.6° | 179.8° |
| C24 | C02 | N03 | H7 | 4.3° | 0.0° |
| C02 | C24 | C32 | H16 | 1.5° | 0.0° |
| N03 | C02 | C24 | C25 | 127.1° | 124.5° |
| N03 | C02 | C24 | C32 | 59.0° | 55.3° |
| C02 | N03 | C04 | C05 | 84.6° | 180.0° |
| C02 | N03 | C04 | H7 | 180.0° | 179.9° |
| C02 | N03 | C04 | H8 | 35.9° | 60.0° |
| C02 | N03 | C04 | H9 | 155.0° | 59.9° |
| C24 | C25 | C29 | C30 | 0.7° | 0.0° |
| C25 | C24 | C32 | C31 | 4.0° | 0.0° |
| C24 | C25 | C29 | H13 | 179.2° | 180.0° |
| C25 | C24 | C32 | H16 | 176.0° | 179.8° |
| C29 | C25 | C24 | C32 | 2.4° | 0.0° |
| C25 | C29 | C30 | H13 | 180.0° | 180.0° |
| C25 | C29 | C30 | C31 | 0.6° | 0.0° |
| C25 | C29 | C30 | H14 | 179.4° | 180.0° |
| BR1 | C07 | C06 | C09 | 178.7° | 179.7° |
| BR1 | C07 | C06 | C05 | 176.9° | 180.0° |
| BR1 | C07 | C09 | C10 | 177.6° | 179.7° |
| BR1 | C07 | C06 | H10 | 3.1° | 0.3° |
| BR1 | C07 | C09 | H11 | 2.5° | 0.3° |
| C17 | C16 | C15 | H12 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 175.3° | 179.7° |
| C16 | C17 | C18 | H1 | 180.0° | 179.7° |
| C17 | C16 | C15 | C22 | 4.9° | 0.0° |
| C16 | C17 | C18 | O19 | 174.9° | 179.8° |
| C16 | C17 | C18 | C21 | 5.4° | 0.3° |
| C16 | C15 | C14 | C22 | 179.8° | 179.8° |
| C16 | C15 | C14 | O13 | 166.8° | 0.2° |
| C15 | C16 | C17 | C18 | 7.1° | 0.0° |
| C16 | C15 | C22 | C21 | 1.6° | 0.2° |
| C15 | C16 | C17 | H1 | 172.9° | 179.7° |
| C16 | C15 | C22 | H6 | 178.4° | 179.7° |
| C07 | C06 | C05 | H10 | 180.0° | 179.7° |
| C07 | C06 | C05 | C04 | 176.9° | 179.6° |
| C07 | C06 | C05 | C12 | 4.4° | 0.3° |
| C06 | C07 | C09 | C10 | 3.7° | 0.1° |
| C06 | C07 | C09 | H11 | 176.3° | 180.0° |
| C05 | C06 | C07 | C09 | 4.3° | 0.3° |
| C06 | C05 | C04 | C12 | 178.8° | 179.9° |
| C06 | C05 | C04 | N03 | 26.1° | 100.0° |
| C06 | C05 | C12 | C10 | 3.9° | 0.1° |
| C06 | C05 | C12 | O13 | 179.0° | 179.9° |
| C06 | C05 | C04 | H8 | 94.4° | 140.1° |
| C06 | C05 | C04 | H9 | 146.6° | 20.1° |
| C24 | C32 | C31 | H16 | 180.0° | 179.8° |
| C24 | C32 | C31 | C30 | 4.2° | 0.1° |
| C24 | C32 | C31 | H15 | 175.8° | 180.0° |
| C07 | C09 | C10 | H11 | 180.0° | 180.0° |
| C07 | C09 | C10 | C12 | 3.8° | 0.2° |
| C07 | C09 | C10 | BR2 | 178.1° | 180.0° |
| C09 | C07 | C06 | H10 | 175.6° | 180.0° |
| C29 | C30 | C31 | C32 | 2.4° | 0.1° |
| C29 | C30 | C31 | H14 | 180.0° | 180.0° |
| C29 | C30 | C31 | H15 | 177.6° | 180.0° |
| C15 | C14 | O13 | C12 | 159.6° | 180.0° |
| C14 | C15 | C22 | C21 | 178.6° | 180.0° |
| C14 | C15 | C22 | H6 | 1.4° | 0.0° |
| C14 | C15 | C16 | H12 | 4.7° | 0.2° |
| C14 | O13 | C12 | C05 | 104.6° | 89.9° |
| C14 | O13 | C12 | C10 | 80.6° | 90.0° |
| O13 | C14 | C15 | C22 | 13.5° | 180.0° |
| C05 | C04 | N03 | H8 | 120.5° | 120.0° |
| C05 | C04 | N03 | H9 | 120.5° | 120.0° |
| C04 | C05 | C12 | C10 | 177.2° | 180.0° |
| C04 | C05 | C12 | O13 | 2.1° | 0.2° |
| C05 | C04 | N03 | H7 | 95.4° | 0.0° |
| C05 | C04 | H8 | H9 | 118.5° | 120.0° |
| C04 | C05 | C06 | H10 | 3.2° | 0.1° |
| C12 | C05 | C04 | N03 | 155.1° | 79.9° |
| C05 | C12 | C10 | C09 | 4.0° | 0.3° |
| C05 | C12 | C10 | O13 | 174.6° | 179.9° |
| C05 | C12 | C10 | BR2 | 177.8° | 180.0° |
| C12 | C05 | C04 | H8 | 84.4° | 40.0° |
| C12 | C05 | C04 | H9 | 34.6° | 160.0° |
| C12 | C05 | C06 | H10 | 175.6° | 180.0° |
| N03 | C04 | H8 | H9 | 118.5° | 120.0° |
| C09 | C10 | C12 | BR2 | 178.2° | 179.7° |
| C09 | C10 | C12 | O13 | 178.5° | 179.8° |
| C17 | C18 | O19 | C21 | 179.7° | 180.0° |
| C17 | C18 | C21 | C22 | 2.1° | 0.5° |
| C17 | C18 | O19 | C20 | 127.0° | 180.0° |
| C17 | C18 | C21 | H5 | 177.9° | 180.0° |
| C18 | C17 | C16 | H12 | 172.9° | 180.0° |
| C32 | C31 | C30 | H15 | 180.0° | 180.0° |
| C32 | C31 | C30 | H14 | 177.6° | 180.0° |
| C12 | C10 | C09 | H11 | 176.2° | 179.7° |
| O13 | C12 | C10 | BR2 | 3.3° | 0.1° |
| C15 | C22 | C21 | C18 | 0.4° | 0.5° |
| C15 | C22 | C21 | H6 | 180.0° | 179.9° |
| C15 | C22 | C21 | H5 | 179.6° | 180.0° |
| C22 | C15 | C16 | H12 | 175.0° | 180.0° |
| C31 | C30 | C29 | H13 | 179.3° | 179.9° |
| C30 | C31 | C32 | H16 | 175.8° | 179.7° |
| BR2 | C10 | C09 | H11 | 1.9° | 0.0° |
| O19 | C18 | C21 | C22 | 178.1° | 179.5° |
| O19 | C18 | C17 | H1 | 5.1° | 0.0° |
| C18 | O19 | C20 | H2 | 180.0° | 180.0° |
| C18 | O19 | C20 | H3 | 60.0° | 60.0° |
| C18 | O19 | C20 | H4 | 60.0° | 60.0° |
| O19 | C18 | C21 | H5 | 1.8° | 0.0° |
| C18 | C21 | C22 | H5 | 180.0° | 179.5° |
| C21 | C18 | O19 | C20 | 53.3° | 0.0° |
| C21 | C18 | C17 | H1 | 174.6° | 180.0° |
| C18 | C21 | C22 | H6 | 179.6° | 179.5° |
| O19 | C20 | H2 | H3 | 120.0° | 119.9° |
| O19 | C20 | H2 | H4 | 120.0° | 120.0° |
| O19 | C20 | H3 | H4 | 120.0° | 120.0° |
| H1 | C17 | C16 | H12 | 7.1° | 0.2° |
| H2 | C20 | H3 | H4 | 120.0° | 120.0° |
| H5 | C21 | C22 | H6 | 0.4° | 0.0° |
| H7 | N03 | C04 | H8 | 144.1° | 120.0° |
| H7 | N03 | C04 | H9 | 25.1° | 120.0° |
| H13 | C29 | C30 | H14 | 0.7° | 0.0° |
| H14 | C30 | C31 | H15 | 2.4° | 0.0° |
| H15 | C31 | C32 | H16 | 4.2° | 0.2° |
