WFK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.53Å | |
| C01 | C03 | sing | 1.54Å | 1.55Å | |
| C01 | C04 | sing | 1.55Å | 1.54Å | |
| C02 | C05 | sing | 1.47Å | 1.46Å | |
| C02 | O06 | doub | 1.21Å | 1.25Å | |
| C03 | C07 | sing | 1.54Å | 1.53Å | |
| C03 | O08 | sing | 1.43Å | 1.41Å | |
| C04 | C09 | sing | 1.55Å | 1.54Å | |
| C05 | C10 | doub | 1.40Å | 1.41Å | Aromatic |
| C05 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
| C07 | C09 | sing | 1.54Å | 1.52Å | |
| C09 | C12 | sing | 1.51Å | 1.51Å | |
| C10 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C14 | doub | 1.38Å | 1.36Å | Aromatic |
| C12 | O15 | doub | 1.21Å | 1.28Å | |
| C12 | O16 | sing | 1.34Å | 1.25Å | |
| C13 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | CL18 | sing | 1.74Å | 1.73Å | |
| C10 | H26 | sing | 1.08Å | 1.08Å | |
| C13 | H28 | sing | 1.08Å | 1.08Å | |
| C01 | H19 | sing | 1.09Å | 1.10Å | |
| C03 | H20 | sing | 1.09Å | 1.10Å | |
| C04 | H22 | sing | 1.09Å | 1.10Å | |
| C04 | H21 | sing | 1.09Å | 1.10Å | |
| C07 | H24 | sing | 1.09Å | 1.10Å | |
| C07 | H23 | sing | 1.09Å | 1.10Å | |
| O08 | H08 | sing | 0.97Å | 0.95Å | |
| C09 | H25 | sing | 1.09Å | 1.10Å | |
| C11 | H27 | sing | 1.08Å | 1.08Å | |
| C14 | H29 | sing | 1.08Å | 1.08Å | |
| O16 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | C03 | 118.6° | 110.5° |
| C02 | C01 | C04 | 108.7° | 110.5° |
| C01 | C02 | C05 | 117.8° | 120.0° |
| C01 | C02 | O06 | 121.2° | 120.0° |
| C02 | C01 | H19 | 108.4° | 110.4° |
| C03 | C01 | C04 | 104.3° | 104.2° |
| C01 | C03 | C07 | 106.2° | 106.6° |
| C01 | C03 | O08 | 112.2° | 110.0° |
| C03 | C01 | H19 | 108.2° | 110.5° |
| C01 | C03 | H20 | 109.0° | 110.0° |
| C01 | C04 | C09 | 106.3° | 102.7° |
| C04 | C01 | H19 | 108.2° | 110.6° |
| C01 | C04 | H22 | 110.2° | 110.8° |
| C01 | C04 | H21 | 110.2° | 110.8° |
| C05 | C02 | O06 | 119.4° | 120.0° |
| C02 | C05 | C10 | 122.6° | 120.2° |
| C02 | C05 | C11 | 119.0° | 120.1° |
| C07 | C03 | O08 | 109.1° | 110.1° |
| C03 | C07 | C09 | 101.5° | 106.6° |
| C07 | C03 | H20 | 109.2° | 110.0° |
| C03 | C07 | H24 | 111.4° | 110.1° |
| C03 | C07 | H23 | 111.4° | 110.1° |
| O08 | C03 | H20 | 111.0° | 110.1° |
| C03 | O08 | H08 | 109.5° | 114.0° |
| C04 | C09 | C07 | 103.3° | 104.2° |
| C04 | C09 | C12 | 112.5° | 110.4° |
| C09 | C04 | H22 | 110.3° | 110.8° |
| C09 | C04 | H21 | 110.3° | 110.8° |
| C04 | C09 | H25 | 108.6° | 110.5° |
| C10 | C05 | C11 | 118.3° | 119.7° |
| C05 | C10 | C13 | 121.8° | 119.9° |
| C05 | C10 | H26 | 119.1° | 120.1° |
| C05 | C11 | C14 | 120.6° | 119.8° |
| C05 | C11 | H27 | 119.7° | 120.1° |
| C07 | C09 | C12 | 114.4° | 110.5° |
| C09 | C07 | H24 | 111.4° | 110.0° |
| C09 | C07 | H23 | 111.4° | 110.0° |
| C07 | C09 | H25 | 108.8° | 110.5° |
| C09 | C12 | O15 | 120.2° | 120.0° |
| C09 | C12 | O16 | 116.5° | 120.0° |
| C12 | C09 | H25 | 109.0° | 110.6° |
| C10 | C13 | C17 | 117.8° | 120.2° |
| C13 | C10 | H26 | 119.1° | 120.1° |
| C10 | C13 | H28 | 121.1° | 119.9° |
| C11 | C14 | C17 | 119.9° | 120.1° |
| C14 | C11 | H27 | 119.7° | 120.0° |
| C11 | C14 | H29 | 120.0° | 119.9° |
| O15 | C12 | O16 | 123.3° | 120.1° |
| C12 | O16 | H1 | 109.5° | 117.0° |
| C13 | C17 | C14 | 121.4° | 120.3° |
| C13 | C17 | CL18 | 120.4° | 119.8° |
| C17 | C13 | H28 | 121.1° | 119.9° |
| C14 | C17 | CL18 | 118.2° | 119.9° |
| C17 | C14 | H29 | 120.1° | 119.9° |
| H22 | C04 | H21 | 109.5° | 110.8° |
| H24 | C07 | H23 | 109.5° | 110.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | C03 | C04 | 121.1° | 118.7° |
| C02 | C01 | C03 | H19 | 123.8° | 122.5° |
| C02 | C01 | C04 | H19 | 117.6° | 122.6° |
| C01 | C02 | C05 | O06 | 165.6° | 179.9° |
| C02 | C01 | C03 | C07 | 102.9° | 95.1° |
| C02 | C01 | C03 | O08 | 16.2° | 24.3° |
| C02 | C01 | C04 | C09 | 135.9° | 80.7° |
| C01 | C02 | C05 | C10 | 0.4° | 180.0° |
| C01 | C02 | C05 | C11 | 177.3° | 0.0° |
| C02 | C01 | C03 | H20 | 139.6° | 145.7° |
| C02 | C01 | C04 | H22 | 16.4° | 37.6° |
| C02 | C01 | C04 | H21 | 104.6° | 161.0° |
| C03 | C01 | C04 | H19 | 115.0° | 118.8° |
| C03 | C01 | C02 | C05 | 155.3° | 155.0° |
| C03 | C01 | C02 | O06 | 39.3° | 25.0° |
| C01 | C03 | C07 | O08 | 121.1° | 119.3° |
| C01 | C03 | C07 | H20 | 117.4° | 119.3° |
| C01 | C03 | O08 | H20 | 122.3° | 121.4° |
| C03 | C01 | C04 | C09 | 8.4° | 37.9° |
| C01 | C03 | C07 | C09 | 37.9° | 0.0° |
| C03 | C01 | C04 | H22 | 111.1° | 156.2° |
| C03 | C01 | C04 | H21 | 127.9° | 80.4° |
| C01 | C03 | C07 | H24 | 156.6° | 119.2° |
| C01 | C03 | C07 | H23 | 80.8° | 119.3° |
| C01 | C03 | O08 | H08 | 27.5° | 180.0° |
| C04 | C01 | C02 | C05 | 85.8° | 90.2° |
| C04 | C01 | C02 | O06 | 79.5° | 89.8° |
| C04 | C01 | C03 | C07 | 18.2° | 23.6° |
| C04 | C01 | C03 | O08 | 137.3° | 142.9° |
| C01 | C04 | C09 | H22 | 119.5° | 118.3° |
| C01 | C04 | C09 | H21 | 119.5° | 118.3° |
| C01 | C04 | C09 | C07 | 32.0° | 38.0° |
| C01 | C04 | C09 | C12 | 91.8° | 156.6° |
| C04 | C01 | C03 | H20 | 99.3° | 95.7° |
| C01 | C04 | H22 | H21 | 121.4° | 123.4° |
| C01 | C04 | C09 | H25 | 147.5° | 80.7° |
| C02 | C05 | C10 | C11 | 177.8° | 180.0° |
| C02 | C05 | C10 | C13 | 179.1° | 180.0° |
| C02 | C05 | C11 | C14 | 179.0° | 179.5° |
| C02 | C05 | C10 | H26 | 0.9° | 0.3° |
| C05 | C02 | C01 | H19 | 31.6° | 32.5° |
| C02 | C05 | C11 | H27 | 1.0° | 0.1° |
| O06 | C02 | C05 | C10 | 166.1° | 0.0° |
| O06 | C02 | C05 | C11 | 11.7° | 180.0° |
| O06 | C02 | C01 | H19 | 163.0° | 147.6° |
| C07 | C03 | O08 | H20 | 120.3° | 121.4° |
| C03 | C07 | C09 | C04 | 42.5° | 23.7° |
| C03 | C07 | C09 | H24 | 118.7° | 119.3° |
| C03 | C07 | C09 | H23 | 118.7° | 119.3° |
| C03 | C07 | C09 | C12 | 80.2° | 142.3° |
| C07 | C03 | C01 | H19 | 133.3° | 142.4° |
| C03 | C07 | H24 | H23 | 123.7° | 121.5° |
| C07 | C03 | O08 | H08 | 89.9° | 62.8° |
| C03 | C07 | C09 | H25 | 157.8° | 95.0° |
| O08 | C03 | C07 | C09 | 159.0° | 119.3° |
| O08 | C03 | C01 | H19 | 107.6° | 98.3° |
| O08 | C03 | C07 | H24 | 82.3° | 121.4° |
| O08 | C03 | C07 | H23 | 40.3° | 0.0° |
| C04 | C09 | C07 | C12 | 122.6° | 118.6° |
| C04 | C09 | C07 | H25 | 115.3° | 118.7° |
| C04 | C09 | C12 | H25 | 120.5° | 122.6° |
| C04 | C09 | C12 | O15 | 97.7° | 0.0° |
| C04 | C09 | C12 | O16 | 80.0° | 180.0° |
| C09 | C04 | C01 | H19 | 106.6° | 156.7° |
| C09 | C04 | H22 | H21 | 121.5° | 123.3° |
| C04 | C09 | C07 | H24 | 161.2° | 95.7° |
| C04 | C09 | C07 | H23 | 76.2° | 142.9° |
| C05 | C10 | C13 | H26 | 180.0° | 179.7° |
| C10 | C05 | C11 | C14 | 1.1° | 0.6° |
| C05 | C10 | C13 | C17 | 0.3° | 0.3° |
| C05 | C10 | C13 | H28 | 179.7° | 179.7° |
| C10 | C05 | C11 | H27 | 178.9° | 179.9° |
| C11 | C05 | C10 | C13 | 1.3° | 0.0° |
| C05 | C11 | C14 | H27 | 180.0° | 179.4° |
| C05 | C11 | C14 | C17 | 0.1° | 0.8° |
| C11 | C05 | C10 | H26 | 178.7° | 179.7° |
| C05 | C11 | C14 | H29 | 179.9° | 179.9° |
| C07 | C09 | C12 | H25 | 122.0° | 122.7° |
| C07 | C09 | C12 | O15 | 19.8° | 114.7° |
| C07 | C09 | C12 | O16 | 162.5° | 65.3° |
| C09 | C07 | C03 | H20 | 79.6° | 119.3° |
| C07 | C09 | C04 | H22 | 87.4° | 156.3° |
| C07 | C09 | C04 | H21 | 151.5° | 80.4° |
| C09 | C07 | H24 | H23 | 123.7° | 121.3° |
| C09 | C12 | O15 | O16 | 177.6° | 180.0° |
| C12 | C09 | C04 | H22 | 148.7° | 85.1° |
| C12 | C09 | C04 | H21 | 27.7° | 38.3° |
| C12 | C09 | C07 | H24 | 38.5° | 23.0° |
| C12 | C09 | C07 | H23 | 161.1° | 98.4° |
| C09 | C12 | O16 | H1 | 177.7° | 180.0° |
| C10 | C13 | C17 | H28 | 180.0° | 179.9° |
| C10 | C13 | C17 | C14 | 1.0° | 0.1° |
| C10 | C13 | C17 | CL18 | 179.7° | 179.9° |
| C11 | C14 | C17 | C13 | 1.2° | 0.5° |
| C11 | C14 | C17 | H29 | 180.0° | 179.3° |
| C11 | C14 | C17 | CL18 | 179.5° | 179.5° |
| O15 | C12 | C09 | H25 | 141.8° | 122.6° |
| O15 | C12 | O16 | H1 | 0.0° | 0.0° |
| O16 | C12 | C09 | H25 | 40.5° | 57.4° |
| C13 | C17 | C14 | CL18 | 179.3° | 180.0° |
| C17 | C13 | C10 | H26 | 179.7° | 180.0° |
| C13 | C17 | C14 | H29 | 178.8° | 179.8° |
| C14 | C17 | C13 | H28 | 179.1° | 180.0° |
| C17 | C14 | C11 | H27 | 179.9° | 179.8° |
| CL18 | C17 | C13 | H28 | 0.2° | 0.0° |
| CL18 | C17 | C14 | H29 | 0.5° | 0.2° |
| H26 | C10 | C13 | H28 | 0.3° | 0.1° |
| H19 | C01 | C03 | H20 | 15.8° | 23.2° |
| H19 | C01 | C04 | H22 | 133.9° | 85.0° |
| H19 | C01 | C04 | H21 | 12.9° | 38.4° |
| H20 | C03 | C07 | H24 | 39.2° | 0.0° |
| H20 | C03 | C07 | H23 | 161.8° | 121.5° |
| H20 | C03 | O08 | H08 | 149.8° | 58.6° |
| H22 | C04 | C09 | H25 | 28.0° | 37.6° |
| H21 | C04 | C09 | H25 | 93.1° | 160.9° |
| H24 | C07 | C09 | H25 | 83.6° | 145.6° |
| H23 | C07 | C09 | H25 | 39.0° | 24.3° |
| H27 | C11 | C14 | H29 | 0.1° | 0.5° |
