WDO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | O02 | sing | 1.36Å | 1.36Å | |
| C01 | C03 | doub | 1.39Å | 1.39Å | Aromatic |
| C01 | C04 | sing | 1.39Å | 1.35Å | Aromatic |
| O02 | C05 | sing | 1.36Å | 1.38Å | |
| C03 | C06 | sing | 1.38Å | 1.40Å | Aromatic |
| C04 | C07 | doub | 1.38Å | 1.38Å | Aromatic |
| C05 | C08 | doub | 1.39Å | 1.37Å | Aromatic |
| C05 | C09 | sing | 1.39Å | 1.39Å | Aromatic |
| C06 | C10 | doub | 1.39Å | 1.42Å | Aromatic |
| C07 | C10 | sing | 1.39Å | 1.36Å | Aromatic |
| C08 | C11 | sing | 1.38Å | 1.37Å | Aromatic |
| C09 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | S13 | sing | 1.76Å | 1.75Å | |
| C11 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| S13 | O15 | sing | 1.52Å | 1.43Å | |
| S13 | O16 | sing | 1.52Å | 1.47Å | |
| C14 | CL17 | sing | 1.74Å | 1.74Å | |
| C04 | H19 | sing | 1.08Å | 1.08Å | |
| C06 | H20 | sing | 1.08Å | 1.08Å | |
| C07 | H21 | sing | 1.08Å | 1.08Å | |
| C11 | H24 | sing | 1.08Å | 1.08Å | |
| C03 | H18 | sing | 1.08Å | 1.08Å | |
| C08 | H22 | sing | 1.08Å | 1.08Å | |
| C09 | H23 | sing | 1.08Å | 1.08Å | |
| C12 | H25 | sing | 1.08Å | 1.08Å | |
| O15 | H1 | sing | 0.97Å | 0.95Å | |
| O16 | H26 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O02 | C01 | C03 | 125.6° | 120.0° |
| O02 | C01 | C04 | 115.3° | 120.0° |
| C01 | O02 | C05 | 116.5° | 118.0° |
| C03 | C01 | C04 | 119.0° | 120.1° |
| C01 | C03 | C06 | 119.9° | 120.0° |
| C01 | C03 | H18 | 120.1° | 120.0° |
| C01 | C04 | C07 | 122.2° | 120.0° |
| C01 | C04 | H19 | 118.9° | 120.0° |
| O02 | C05 | C08 | 117.9° | 120.0° |
| O02 | C05 | C09 | 122.6° | 120.0° |
| C03 | C06 | C10 | 119.2° | 120.0° |
| C03 | C06 | H20 | 120.4° | 120.0° |
| C06 | C03 | H18 | 120.1° | 120.0° |
| C04 | C07 | C10 | 120.4° | 120.0° |
| C07 | C04 | H19 | 118.9° | 120.0° |
| C04 | C07 | H21 | 119.8° | 120.0° |
| C08 | C05 | C09 | 119.4° | 119.9° |
| C05 | C08 | C11 | 121.8° | 119.9° |
| C05 | C08 | H22 | 119.1° | 120.0° |
| C05 | C09 | C12 | 119.5° | 120.0° |
| C05 | C09 | H23 | 120.2° | 120.1° |
| C06 | C10 | C07 | 119.0° | 119.9° |
| C06 | C10 | S13 | 125.6° | 120.0° |
| C10 | C06 | H20 | 120.4° | 120.0° |
| C07 | C10 | S13 | 115.2° | 120.0° |
| C10 | C07 | H21 | 119.8° | 120.0° |
| C08 | C11 | C14 | 119.3° | 120.1° |
| C08 | C11 | H24 | 120.3° | 120.0° |
| C11 | C08 | H22 | 119.1° | 120.1° |
| C09 | C12 | C14 | 119.9° | 120.0° |
| C12 | C09 | H23 | 120.2° | 120.0° |
| C09 | C12 | H25 | 120.0° | 120.0° |
| C10 | S13 | O15 | 94.7° | 103.0° |
| C10 | S13 | O16 | 104.7° | 103.0° |
| C11 | C14 | C12 | 120.1° | 120.1° |
| C11 | C14 | CL17 | 119.1° | 119.9° |
| C14 | C11 | H24 | 120.4° | 120.0° |
| C12 | C14 | CL17 | 120.8° | 120.0° |
| C14 | C12 | H25 | 120.1° | 120.0° |
| O15 | S13 | O16 | 128.0° | 103.0° |
| S13 | O15 | H1 | 109.5° | 114.0° |
| S13 | O16 | H26 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O02 | C01 | C03 | C04 | 175.6° | 179.7° |
| O02 | C01 | C03 | C06 | 179.8° | 179.8° |
| O02 | C01 | C04 | C07 | 177.3° | 179.9° |
| C01 | O02 | C05 | C08 | 175.7° | 6.1° |
| C01 | O02 | C05 | C09 | 6.6° | 174.2° |
| O02 | C01 | C04 | H19 | 2.7° | 0.0° |
| O02 | C01 | C03 | H18 | 0.3° | 0.1° |
| C03 | C01 | O02 | C05 | 83.8° | 67.5° |
| C01 | C03 | C06 | H18 | 180.0° | 179.7° |
| C03 | C01 | C04 | C07 | 6.7° | 0.2° |
| C01 | C03 | C06 | C10 | 2.2° | 0.6° |
| C03 | C01 | C04 | H19 | 173.3° | 179.7° |
| C01 | C03 | C06 | H20 | 177.8° | 179.8° |
| C04 | C01 | O02 | C05 | 100.4° | 112.8° |
| C04 | C01 | C03 | C06 | 4.6° | 0.5° |
| C01 | C04 | C07 | H19 | 180.0° | 179.9° |
| C01 | C04 | C07 | C10 | 6.2° | 0.1° |
| C01 | C04 | C07 | H21 | 173.8° | 179.9° |
| C04 | C01 | C03 | H18 | 175.3° | 179.8° |
| O02 | C05 | C08 | C09 | 177.8° | 179.8° |
| O02 | C05 | C08 | C11 | 178.9° | 179.8° |
| O02 | C05 | C09 | C12 | 179.9° | 179.7° |
| O02 | C05 | C08 | H22 | 1.1° | 0.3° |
| O02 | C05 | C09 | H23 | 0.1° | 0.2° |
| C03 | C06 | C10 | H20 | 180.0° | 179.7° |
| C03 | C06 | C10 | C07 | 1.6° | 0.3° |
| C03 | C06 | C10 | S13 | 177.0° | 180.0° |
| C04 | C07 | C10 | C06 | 3.5° | 0.0° |
| C04 | C07 | C10 | H21 | 180.0° | 180.0° |
| C04 | C07 | C10 | S13 | 179.3° | 179.7° |
| C05 | C08 | C11 | H22 | 180.0° | 180.0° |
| C08 | C05 | C09 | C12 | 2.3° | 0.0° |
| C05 | C08 | C11 | C14 | 0.0° | 0.0° |
| C05 | C08 | C11 | H24 | 180.0° | 180.0° |
| C08 | C05 | C09 | H23 | 177.7° | 180.0° |
| C09 | C05 | C08 | C11 | 1.2° | 0.0° |
| C05 | C09 | C12 | H23 | 180.0° | 179.9° |
| C05 | C09 | C12 | C14 | 2.2° | 0.0° |
| C09 | C05 | C08 | H22 | 178.8° | 180.0° |
| C05 | C09 | C12 | H25 | 177.8° | 180.0° |
| C06 | C10 | C07 | S13 | 175.8° | 179.7° |
| C06 | C10 | S13 | O15 | 34.0° | 90.0° |
| C06 | C10 | S13 | O16 | 97.3° | 163.1° |
| C06 | C10 | C07 | H21 | 176.5° | 180.0° |
| C10 | C06 | C03 | H18 | 177.8° | 179.7° |
| C07 | C10 | S13 | O15 | 150.5° | 90.3° |
| C07 | C10 | S13 | O16 | 78.2° | 16.6° |
| C10 | C07 | C04 | H19 | 173.8° | 179.9° |
| C07 | C10 | C06 | H20 | 178.4° | 180.0° |
| C08 | C11 | C14 | H24 | 180.0° | 179.9° |
| C08 | C11 | C14 | C12 | 0.1° | 0.0° |
| C08 | C11 | C14 | CL17 | 179.7° | 180.0° |
| C09 | C12 | C14 | C11 | 1.0° | 0.0° |
| C09 | C12 | C14 | H25 | 180.0° | 180.0° |
| C09 | C12 | C14 | CL17 | 178.6° | 180.0° |
| C10 | S13 | O15 | O16 | 112.7° | 106.8° |
| S13 | C10 | C06 | H20 | 3.0° | 0.3° |
| S13 | C10 | C07 | H21 | 0.6° | 0.3° |
| C10 | S13 | O15 | H1 | 180.0° | 180.0° |
| C10 | S13 | O16 | H26 | 180.0° | 180.0° |
| C11 | C14 | C12 | CL17 | 179.6° | 180.0° |
| C14 | C11 | C08 | H22 | 180.0° | 180.0° |
| C11 | C14 | C12 | H25 | 179.0° | 180.0° |
| C12 | C14 | C11 | H24 | 179.9° | 180.0° |
| C14 | C12 | C09 | H23 | 177.8° | 180.0° |
| O15 | S13 | O16 | H26 | 71.8° | 73.1° |
| O16 | S13 | O15 | H1 | 67.3° | 73.2° |
| CL17 | C14 | C11 | H24 | 0.3° | 0.0° |
| CL17 | C14 | C12 | H25 | 1.4° | 0.0° |
| H19 | C04 | C07 | H21 | 6.2° | 0.1° |
| H20 | C06 | C03 | H18 | 2.2° | 0.1° |
| H24 | C11 | C08 | H22 | 0.0° | 0.0° |
| H23 | C09 | C12 | H25 | 2.2° | 0.1° |
