WFX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O31 | C29 | doub | 1.21Å | 1.30Å | |
| O30 | C29 | sing | 1.35Å | 1.25Å | |
| C29 | C24 | sing | 1.47Å | 1.45Å | |
| C25 | C24 | sing | 1.50Å | 1.45Å | |
| C25 | O26 | sing | 1.43Å | 1.37Å | |
| C24 | C22 | doub | 1.34Å | 1.48Å | |
| O23 | C21 | doub | 1.22Å | 1.21Å | |
| O26 | C27 | sing | 1.43Å | 1.36Å | |
| C22 | C21 | sing | 1.48Å | 1.51Å | |
| C22 | C28 | sing | 1.50Å | 1.42Å | |
| C21 | N12 | sing | 1.35Å | 1.38Å | |
| S09 | C04 | sing | 1.76Å | 1.57Å | Aromatic |
| S09 | C10 | sing | 1.75Å | 1.63Å | Aromatic |
| C27 | C28 | sing | 1.53Å | 1.57Å | |
| N12 | C10 | sing | 1.39Å | 1.36Å | |
| C03 | C04 | sing | 1.52Å | 1.52Å | |
| C03 | C02 | sing | 1.53Å | 1.44Å | |
| C04 | C05 | doub | 1.34Å | 1.52Å | Aromatic |
| C10 | C11 | doub | 1.37Å | 1.44Å | Aromatic |
| F07 | C02 | sing | 1.40Å | 1.37Å | |
| C02 | F08 | sing | 1.40Å | 1.40Å | |
| C02 | C01 | sing | 1.53Å | 1.45Å | |
| C11 | C05 | sing | 1.45Å | 1.52Å | Aromatic |
| C11 | C13 | sing | 1.47Å | 1.47Å | |
| C05 | C06 | sing | 1.52Å | 1.51Å | |
| C01 | C06 | sing | 1.53Å | 1.40Å | |
| N14 | C13 | doub | 1.33Å | 1.33Å | Aromatic |
| N14 | C15 | sing | 1.34Å | 1.33Å | Aromatic |
| C13 | O17 | sing | 1.34Å | 1.34Å | Aromatic |
| C20 | C19 | sing | 1.53Å | 1.49Å | |
| C20 | C18 | sing | 1.53Å | 1.46Å | |
| C19 | C18 | sing | 1.53Å | 1.48Å | |
| C15 | C18 | sing | 1.51Å | 1.50Å | |
| C15 | N16 | doub | 1.30Å | 1.32Å | Aromatic |
| O17 | N16 | sing | 1.21Å | 1.38Å | Aromatic |
| C01 | H32 | sing | 1.09Å | 1.10Å | |
| C01 | H33 | sing | 1.09Å | 1.10Å | |
| C06 | H37 | sing | 1.09Å | 1.10Å | |
| C06 | H36 | sing | 1.09Å | 1.10Å | |
| C18 | H39 | sing | 1.09Å | 1.10Å | |
| C19 | H41 | sing | 1.09Å | 1.10Å | |
| C19 | H40 | sing | 1.09Å | 1.10Å | |
| C20 | H42 | sing | 1.09Å | 1.10Å | |
| C20 | H43 | sing | 1.09Å | 1.10Å | |
| C25 | H45 | sing | 1.09Å | 1.10Å | |
| C25 | H44 | sing | 1.09Å | 1.10Å | |
| C27 | H46 | sing | 1.09Å | 1.10Å | |
| C27 | H47 | sing | 1.09Å | 1.10Å | |
| C28 | H48 | sing | 1.09Å | 1.10Å | |
| C28 | H49 | sing | 1.09Å | 1.10Å | |
| C03 | H34 | sing | 1.09Å | 1.10Å | |
| C03 | H35 | sing | 1.09Å | 1.10Å | |
| N12 | H38 | sing | 0.97Å | 1.00Å | |
| O30 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O31 | C29 | O30 | 122.4° | 120.0° |
| O31 | C29 | C24 | 116.9° | 120.0° |
| O30 | C29 | C24 | 120.7° | 120.0° |
| C29 | O30 | H1 | 109.5° | 117.0° |
| C29 | C24 | C25 | 118.7° | 118.8° |
| C29 | C24 | C22 | 123.0° | 118.8° |
| C24 | C25 | O26 | 117.0° | 110.0° |
| C25 | C24 | C22 | 118.1° | 122.4° |
| C24 | C25 | H45 | 107.6° | 109.4° |
| C24 | C25 | H44 | 107.6° | 109.4° |
| C25 | O26 | C27 | 116.3° | 113.3° |
| O26 | C25 | H45 | 107.6° | 109.4° |
| O26 | C25 | H44 | 107.6° | 109.3° |
| C24 | C22 | C21 | 116.6° | 119.0° |
| C24 | C22 | C28 | 119.4° | 122.1° |
| O23 | C21 | C22 | 126.8° | 120.0° |
| O23 | C21 | N12 | 121.5° | 120.0° |
| O26 | C27 | C28 | 111.5° | 108.6° |
| O26 | C27 | H46 | 108.9° | 109.6° |
| O26 | C27 | H47 | 108.9° | 109.8° |
| C21 | C22 | C28 | 124.0° | 119.0° |
| C22 | C21 | N12 | 111.7° | 120.0° |
| C22 | C28 | C27 | 114.0° | 109.5° |
| C22 | C28 | H48 | 108.3° | 109.5° |
| C22 | C28 | H49 | 108.3° | 109.5° |
| C21 | N12 | C10 | 124.3° | 120.0° |
| C21 | N12 | H38 | 117.9° | 120.0° |
| C04 | S09 | C10 | 99.1° | 92.2° |
| S09 | C04 | C03 | 133.7° | 124.6° |
| S09 | C04 | C05 | 111.3° | 111.0° |
| S09 | C10 | N12 | 127.4° | 125.1° |
| S09 | C10 | C11 | 113.5° | 109.8° |
| C28 | C27 | H46 | 108.9° | 109.6° |
| C28 | C27 | H47 | 108.9° | 109.6° |
| C27 | C28 | H48 | 108.3° | 109.4° |
| C27 | C28 | H49 | 108.3° | 109.4° |
| N12 | C10 | C11 | 119.0° | 125.2° |
| C10 | N12 | H38 | 117.9° | 120.0° |
| C04 | C03 | C02 | 115.9° | 108.8° |
| C03 | C04 | C05 | 114.9° | 124.4° |
| C04 | C03 | H34 | 107.8° | 109.6° |
| C04 | C03 | H35 | 107.8° | 109.6° |
| C03 | C02 | F07 | 111.2° | 109.7° |
| C03 | C02 | F08 | 108.4° | 109.6° |
| C03 | C02 | C01 | 119.6° | 109.0° |
| C02 | C03 | H34 | 107.8° | 109.6° |
| C02 | C03 | H35 | 107.8° | 109.6° |
| C04 | C05 | C11 | 108.6° | 113.3° |
| C04 | C05 | C06 | 122.1° | 123.2° |
| C10 | C11 | C05 | 107.5° | 113.7° |
| C10 | C11 | C13 | 125.7° | 123.1° |
| F07 | C02 | F08 | 103.1° | 109.5° |
| F07 | C02 | C01 | 111.2° | 109.6° |
| F08 | C02 | C01 | 101.6° | 109.5° |
| C02 | C01 | C06 | 115.4° | 109.2° |
| C02 | C01 | H32 | 108.0° | 109.5° |
| C02 | C01 | H33 | 108.0° | 109.6° |
| C05 | C11 | C13 | 126.9° | 123.2° |
| C11 | C05 | C06 | 129.3° | 123.4° |
| C11 | C13 | N14 | 127.2° | 126.8° |
| C11 | C13 | O17 | 123.2° | 126.7° |
| C05 | C06 | C01 | 114.9° | 108.8° |
| C05 | C06 | H37 | 108.1° | 109.6° |
| C05 | C06 | H36 | 108.1° | 109.6° |
| C06 | C01 | H32 | 108.0° | 109.6° |
| C06 | C01 | H33 | 108.0° | 109.6° |
| C01 | C06 | H37 | 108.1° | 109.5° |
| C01 | C06 | H36 | 108.1° | 109.6° |
| C13 | N14 | C15 | 107.6° | 105.5° |
| N14 | C13 | O17 | 109.6° | 106.5° |
| N14 | C15 | C18 | 123.3° | 126.2° |
| N14 | C15 | N16 | 109.4° | 107.7° |
| C13 | O17 | N16 | 105.8° | 109.7° |
| C19 | C20 | C18 | 60.6° | 60.0° |
| C20 | C19 | C18 | 58.7° | 60.0° |
| C20 | C19 | H41 | 120.2° | 117.5° |
| C20 | C19 | H40 | 120.2° | 117.6° |
| C19 | C20 | H42 | 119.9° | 117.5° |
| C19 | C20 | H43 | 119.9° | 117.5° |
| C20 | C18 | C19 | 60.7° | 60.0° |
| C20 | C18 | C15 | 116.0° | 117.5° |
| C20 | C18 | H39 | 117.8° | 117.5° |
| C18 | C20 | H42 | 119.9° | 117.5° |
| C18 | C20 | H43 | 119.9° | 117.5° |
| C19 | C18 | C15 | 116.2° | 117.5° |
| C19 | C18 | H39 | 117.2° | 117.5° |
| C18 | C19 | H41 | 120.2° | 117.5° |
| C18 | C19 | H40 | 120.2° | 117.5° |
| C18 | C15 | N16 | 127.3° | 126.2° |
| C15 | C18 | H39 | 116.9° | 115.5° |
| C15 | N16 | O17 | 107.6° | 110.5° |
| H32 | C01 | H33 | 109.4° | 109.5° |
| H37 | C06 | H36 | 109.5° | 109.7° |
| H41 | C19 | H40 | 109.5° | 115.6° |
| H42 | C20 | H43 | 109.5° | 115.5° |
| H45 | C25 | H44 | 109.5° | 109.3° |
| H46 | C27 | H47 | 109.5° | 109.6° |
| H48 | C28 | H49 | 109.5° | 109.5° |
| H34 | C03 | H35 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O31 | C29 | O30 | C24 | 179.2° | 180.0° |
| O31 | C29 | C24 | C25 | 88.3° | 173.9° |
| O31 | C29 | C24 | C22 | 86.5° | 6.2° |
| O31 | C29 | O30 | H1 | 0.0° | 0.0° |
| O30 | C29 | C24 | C25 | 90.9° | 6.1° |
| O30 | C29 | C24 | C22 | 94.3° | 173.8° |
| C29 | C24 | C25 | C22 | 175.1° | 179.9° |
| C29 | C24 | C25 | O26 | 162.4° | 164.4° |
| C29 | C24 | C22 | C21 | 2.1° | 0.3° |
| C29 | C24 | C22 | C28 | 177.7° | 179.4° |
| C29 | C24 | C25 | H45 | 76.5° | 75.5° |
| C29 | C24 | C25 | H44 | 41.3° | 44.2° |
| C24 | C29 | O30 | H1 | 179.1° | 180.0° |
| C24 | C25 | O26 | H45 | 121.1° | 120.2° |
| C24 | C25 | O26 | H44 | 121.1° | 120.1° |
| C24 | C25 | O26 | C27 | 45.6° | 50.6° |
| C25 | C24 | C22 | C21 | 176.9° | 179.6° |
| C25 | C24 | C22 | C28 | 2.9° | 0.6° |
| C24 | C25 | H45 | H44 | 116.6° | 119.7° |
| O26 | C25 | C24 | C22 | 12.7° | 15.7° |
| C25 | O26 | C27 | C28 | 58.4° | 69.1° |
| O26 | C25 | H45 | H44 | 116.6° | 119.7° |
| C25 | O26 | C27 | H46 | 61.9° | 171.2° |
| C25 | O26 | C27 | H47 | 178.8° | 50.8° |
| C24 | C22 | C21 | O23 | 5.6° | 103.8° |
| C24 | C22 | C21 | C28 | 179.8° | 179.8° |
| C24 | C22 | C21 | N12 | 172.9° | 76.3° |
| C24 | C22 | C28 | C27 | 10.2° | 16.9° |
| C22 | C24 | C25 | H45 | 108.4° | 104.5° |
| C22 | C24 | C25 | H44 | 133.8° | 135.8° |
| C24 | C22 | C28 | H48 | 110.4° | 103.0° |
| C24 | C22 | C28 | H49 | 130.9° | 136.9° |
| O23 | C21 | C22 | N12 | 178.6° | 180.0° |
| O23 | C21 | C22 | C28 | 174.6° | 76.0° |
| O23 | C21 | N12 | C10 | 4.7° | 0.0° |
| O23 | C21 | N12 | H38 | 175.3° | 180.0° |
| O26 | C27 | C28 | C22 | 39.6° | 48.4° |
| O26 | C27 | C28 | H46 | 120.3° | 119.7° |
| O26 | C27 | C28 | H47 | 120.3° | 120.0° |
| C27 | O26 | C25 | H45 | 75.5° | 69.6° |
| C27 | O26 | C25 | H44 | 166.7° | 170.7° |
| O26 | C27 | H46 | H47 | 119.1° | 120.6° |
| O26 | C27 | C28 | H48 | 81.1° | 71.6° |
| O26 | C27 | C28 | H49 | 160.3° | 168.4° |
| C21 | C22 | C28 | C27 | 170.0° | 163.3° |
| C22 | C21 | N12 | C10 | 174.0° | 180.0° |
| C21 | C22 | C28 | H48 | 69.3° | 76.7° |
| C21 | C22 | C28 | H49 | 49.3° | 43.3° |
| C22 | C21 | N12 | H38 | 6.0° | 0.0° |
| C28 | C22 | C21 | N12 | 6.8° | 104.0° |
| C22 | C28 | C27 | H48 | 120.7° | 120.0° |
| C22 | C28 | C27 | H49 | 120.7° | 120.0° |
| C22 | C28 | C27 | H46 | 80.7° | 168.0° |
| C22 | C28 | C27 | H47 | 159.9° | 71.6° |
| C22 | C28 | H48 | H49 | 117.9° | 120.0° |
| C21 | N12 | C10 | S09 | 3.4° | 0.1° |
| C21 | N12 | C10 | H38 | 180.0° | 180.0° |
| C21 | N12 | C10 | C11 | 179.2° | 180.0° |
| C04 | S09 | C10 | N12 | 174.8° | 179.9° |
| S09 | C04 | C03 | C05 | 178.4° | 180.0° |
| S09 | C04 | C03 | C02 | 171.4° | 163.4° |
| C04 | S09 | C10 | C11 | 1.2° | 0.1° |
| S09 | C04 | C05 | C11 | 0.8° | 0.1° |
| S09 | C04 | C05 | C06 | 179.3° | 179.9° |
| S09 | C04 | C03 | H34 | 67.7° | 43.6° |
| S09 | C04 | C03 | H35 | 50.5° | 76.8° |
| S09 | C10 | N12 | C11 | 175.8° | 179.9° |
| C10 | S09 | C04 | C03 | 177.3° | 179.9° |
| C10 | S09 | C04 | C05 | 1.1° | 0.1° |
| S09 | C10 | C11 | C05 | 0.8° | 0.0° |
| S09 | C10 | C11 | C13 | 178.1° | 180.0° |
| S09 | C10 | N12 | H38 | 176.6° | 179.9° |
| C28 | C27 | H46 | H47 | 119.1° | 120.4° |
| C27 | C28 | H48 | H49 | 117.9° | 119.9° |
| N12 | C10 | C11 | C05 | 175.6° | 179.9° |
| N12 | C10 | C11 | C13 | 5.5° | 0.1° |
| C04 | C03 | C02 | H34 | 120.9° | 119.8° |
| C04 | C03 | C02 | H35 | 120.9° | 119.8° |
| C04 | C03 | C02 | F07 | 167.2° | 169.9° |
| C04 | C03 | C02 | F08 | 80.2° | 69.8° |
| C04 | C03 | C02 | C01 | 35.5° | 50.0° |
| C03 | C04 | C05 | C11 | 178.0° | 179.9° |
| C03 | C04 | C05 | C06 | 0.5° | 0.1° |
| C04 | C03 | H34 | H35 | 117.0° | 120.3° |
| C02 | C03 | C04 | C05 | 10.1° | 16.6° |
| C03 | C02 | F07 | F08 | 115.9° | 120.3° |
| C03 | C02 | F07 | C01 | 135.8° | 119.6° |
| C03 | C02 | F08 | C01 | 126.8° | 119.5° |
| C03 | C02 | C01 | C06 | 51.3° | 70.4° |
| C03 | C02 | C01 | H32 | 69.5° | 49.5° |
| C03 | C02 | C01 | H33 | 172.2° | 169.6° |
| C02 | C03 | H34 | H35 | 117.1° | 120.4° |
| C04 | C05 | C11 | C10 | 0.0° | 0.0° |
| C04 | C05 | C11 | C06 | 178.4° | 179.9° |
| C04 | C05 | C11 | C13 | 178.9° | 180.0° |
| C04 | C05 | C06 | C01 | 14.6° | 17.3° |
| C04 | C05 | C06 | H37 | 106.2° | 137.1° |
| C04 | C05 | C06 | H36 | 135.4° | 102.5° |
| C05 | C04 | C03 | H34 | 110.8° | 136.4° |
| C05 | C04 | C03 | H35 | 131.1° | 103.2° |
| C10 | C11 | C05 | C13 | 179.0° | 180.0° |
| C10 | C11 | C05 | C06 | 178.3° | 179.9° |
| C10 | C11 | C13 | N14 | 7.4° | 0.2° |
| C10 | C11 | C13 | O17 | 171.7° | 179.9° |
| C11 | C10 | N12 | H38 | 0.8° | 0.0° |
| F07 | C02 | F08 | C01 | 115.3° | 120.2° |
| F07 | C02 | C01 | C06 | 177.0° | 169.6° |
| F07 | C02 | C01 | H32 | 62.2° | 70.5° |
| F07 | C02 | C01 | H33 | 56.1° | 49.6° |
| F07 | C02 | C03 | H34 | 46.2° | 70.3° |
| F07 | C02 | C03 | H35 | 71.9° | 50.1° |
| F08 | C02 | C01 | C06 | 67.8° | 49.4° |
| F08 | C02 | C01 | H32 | 171.3° | 169.3° |
| F08 | C02 | C01 | H33 | 53.1° | 70.6° |
| F08 | C02 | C03 | H34 | 158.9° | 50.0° |
| F08 | C02 | C03 | H35 | 40.8° | 170.4° |
| C02 | C01 | C06 | C05 | 38.0° | 50.9° |
| C02 | C01 | C06 | H32 | 120.9° | 119.9° |
| C02 | C01 | C06 | H33 | 120.9° | 120.0° |
| C02 | C01 | H32 | H33 | 117.3° | 120.1° |
| C02 | C01 | C06 | H37 | 82.9° | 170.6° |
| C02 | C01 | C06 | H36 | 158.8° | 69.0° |
| C01 | C02 | C03 | H34 | 85.5° | 169.8° |
| C01 | C02 | C03 | H35 | 156.4° | 69.8° |
| C11 | C05 | C06 | C01 | 163.5° | 162.8° |
| C05 | C11 | C13 | N14 | 173.8° | 179.8° |
| C05 | C11 | C13 | O17 | 7.1° | 0.1° |
| C11 | C05 | C06 | H37 | 75.7° | 43.1° |
| C11 | C05 | C06 | H36 | 42.7° | 77.3° |
| C13 | C11 | C05 | C06 | 2.7° | 0.1° |
| C11 | C13 | N14 | O17 | 179.2° | 179.8° |
| C11 | C13 | N14 | C15 | 179.1° | 180.0° |
| C11 | C13 | O17 | N16 | 179.5° | 180.0° |
| C05 | C06 | C01 | H37 | 120.8° | 119.8° |
| C05 | C06 | C01 | H36 | 120.8° | 119.8° |
| C05 | C06 | C01 | H32 | 82.9° | 69.0° |
| C05 | C06 | C01 | H33 | 158.8° | 170.8° |
| C05 | C06 | H37 | H36 | 117.5° | 120.3° |
| C06 | C01 | H32 | H33 | 117.3° | 120.2° |
| C01 | C06 | H37 | H36 | 117.5° | 120.3° |
| C13 | N14 | C15 | C18 | 179.8° | 179.9° |
| C13 | N14 | C15 | N16 | 0.4° | 0.1° |
| N14 | C13 | O17 | N16 | 0.3° | 0.2° |
| C15 | N14 | C13 | O17 | 0.0° | 0.2° |
| N14 | C15 | C18 | C20 | 26.3° | 171.3° |
| N14 | C15 | C18 | C19 | 42.2° | 120.1° |
| N14 | C15 | C18 | N16 | 179.8° | 180.0° |
| N14 | C15 | N16 | O17 | 0.6° | 0.0° |
| N14 | C15 | C18 | H39 | 172.4° | 25.6° |
| C13 | O17 | N16 | C15 | 0.6° | 0.1° |
| C19 | C20 | C18 | H42 | 109.6° | 107.5° |
| C19 | C20 | C18 | H43 | 109.6° | 107.5° |
| C20 | C19 | C18 | H41 | 109.1° | 107.4° |
| C20 | C19 | C18 | H40 | 109.1° | 107.5° |
| C20 | C19 | C18 | C15 | 106.5° | 107.5° |
| C19 | C20 | C18 | H39 | 107.3° | 107.5° |
| C20 | C19 | H41 | H40 | 145.4° | 145.8° |
| C19 | C20 | H42 | H43 | 144.4° | 145.6° |
| C20 | C18 | C15 | H39 | 146.1° | 145.6° |
| C20 | C18 | C15 | N16 | 153.5° | 8.8° |
| C18 | C20 | H42 | H43 | 144.4° | 145.7° |
| C19 | C18 | C15 | H39 | 145.4° | 145.7° |
| C19 | C18 | C15 | N16 | 138.0° | 59.9° |
| C18 | C19 | H41 | H40 | 145.5° | 145.7° |
| C18 | C15 | N16 | O17 | 179.6° | 180.0° |
| C15 | C18 | C19 | H41 | 2.6° | 145.0° |
| C15 | C18 | C19 | H40 | 144.4° | 0.0° |
| C15 | C18 | C20 | H42 | 143.5° | 0.0° |
| C15 | C18 | C20 | H43 | 2.8° | 145.0° |
| N16 | C15 | C18 | H39 | 7.3° | 154.4° |
| H32 | C01 | C06 | H37 | 156.3° | 50.7° |
| H32 | C01 | C06 | H36 | 37.9° | 171.1° |
| H33 | C01 | C06 | H37 | 38.0° | 69.4° |
| H33 | C01 | C06 | H36 | 80.4° | 51.0° |
| H39 | C18 | C19 | H41 | 142.7° | 0.0° |
| H39 | C18 | C19 | H40 | 0.9° | 145.0° |
| H39 | C18 | C20 | H42 | 2.4° | 145.0° |
| H39 | C18 | C20 | H43 | 143.1° | 0.0° |
| H41 | C19 | C20 | H42 | 141.3° | 145.0° |
| H41 | C19 | C20 | H43 | 0.5° | 0.1° |
| H40 | C19 | C20 | H42 | 0.5° | 0.0° |
| H40 | C19 | C20 | H43 | 141.2° | 145.0° |
| H46 | C27 | C28 | H48 | 158.6° | 48.0° |
| H46 | C27 | C28 | H49 | 40.0° | 71.9° |
| H47 | C27 | C28 | H48 | 39.2° | 168.4° |
| H47 | C27 | C28 | H49 | 79.4° | 48.4° |
