W0X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR | C4 | sing | 1.89Å | 1.91Å | |
| O | S | doub | 1.42Å | 1.35Å | |
| C5 | C4 | doub | 1.38Å | 1.36Å | Aromatic |
| C5 | C | sing | 1.38Å | 1.40Å | Aromatic |
| O1 | S | doub | 1.42Å | 1.27Å | |
| C4 | C3 | sing | 1.38Å | 1.33Å | Aromatic |
| S | C7 | sing | 1.81Å | 1.56Å | |
| S | C6 | sing | 1.81Å | 1.78Å | |
| C | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.35Å | Aromatic |
| C7 | C8 | sing | 1.53Å | 1.55Å | |
| C2 | C6 | sing | 1.51Å | 1.57Å | |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| O3 | C9 | doub | 1.21Å | 1.22Å | |
| C9 | O2 | sing | 1.34Å | 1.24Å | |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.08Å | 1.08Å | |
| O2 | H10 | sing | 0.97Å | 0.95Å | |
| C | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR | C4 | C5 | 119.5° | 120.0° |
| BR | C4 | C3 | 117.4° | 120.1° |
| O | S | O1 | 121.2° | 119.2° |
| O | S | C7 | 108.9° | 108.6° |
| O | S | C6 | 106.3° | 108.6° |
| C4 | C5 | C | 115.9° | 120.0° |
| C5 | C4 | C3 | 122.2° | 120.0° |
| C4 | C5 | H6 | 122.0° | 120.0° |
| C5 | C | C1 | 122.4° | 120.0° |
| C | C5 | H6 | 122.1° | 120.0° |
| C5 | C | H11 | 118.8° | 120.0° |
| O1 | S | C7 | 115.7° | 108.6° |
| O1 | S | C6 | 101.7° | 108.6° |
| C4 | C3 | C2 | 120.9° | 120.0° |
| C4 | C3 | H9 | 119.6° | 120.0° |
| C7 | S | C6 | 100.0° | 101.9° |
| S | C7 | C8 | 104.0° | 109.5° |
| S | C7 | H1 | 110.8° | 109.5° |
| S | C7 | H2 | 110.8° | 109.5° |
| S | C6 | C2 | 118.0° | 109.5° |
| S | C6 | H7 | 107.3° | 109.5° |
| S | C6 | H8 | 107.3° | 109.5° |
| C | C1 | C2 | 118.4° | 120.0° |
| C | C1 | H5 | 120.8° | 120.0° |
| C1 | C | H11 | 118.8° | 120.0° |
| C3 | C2 | C1 | 118.8° | 120.1° |
| C3 | C2 | C6 | 118.5° | 120.0° |
| C2 | C3 | H9 | 119.6° | 120.0° |
| C1 | C2 | C6 | 120.9° | 120.0° |
| C2 | C1 | H5 | 120.8° | 120.1° |
| C7 | C8 | C9 | 115.9° | 109.5° |
| C8 | C7 | H1 | 110.8° | 109.4° |
| C8 | C7 | H2 | 110.8° | 109.4° |
| C7 | C8 | H3 | 107.8° | 109.4° |
| C7 | C8 | H4 | 107.9° | 109.5° |
| C2 | C6 | H7 | 107.3° | 109.5° |
| C2 | C6 | H8 | 107.3° | 109.5° |
| C8 | C9 | O3 | 116.6° | 120.0° |
| C8 | C9 | O2 | 115.6° | 120.0° |
| C9 | C8 | H3 | 107.9° | 109.5° |
| C9 | C8 | H4 | 107.8° | 109.5° |
| O3 | C9 | O2 | 127.8° | 120.0° |
| C9 | O2 | H10 | 109.5° | 116.9° |
| H1 | C7 | H2 | 109.5° | 109.5° |
| H3 | C8 | H4 | 109.5° | 109.4° |
| H7 | C6 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR | C4 | C5 | C3 | 168.3° | 179.8° |
| BR | C4 | C5 | C | 164.2° | 179.9° |
| BR | C4 | C3 | C2 | 155.4° | 179.7° |
| BR | C4 | C5 | H6 | 15.8° | 0.2° |
| BR | C4 | C3 | H9 | 24.6° | 0.2° |
| O | S | O1 | C7 | 135.3° | 124.9° |
| O | S | O1 | C6 | 117.4° | 125.0° |
| O | S | C7 | C6 | 111.1° | 114.5° |
| O | S | C7 | C8 | 48.3° | 65.5° |
| O | S | C6 | C2 | 83.9° | 65.5° |
| O | S | C7 | H1 | 70.8° | 174.5° |
| O | S | C7 | H2 | 167.4° | 54.5° |
| O | S | C6 | H7 | 37.3° | 54.4° |
| O | S | C6 | H8 | 154.9° | 174.5° |
| C4 | C5 | C | H6 | 180.0° | 179.7° |
| C4 | C5 | C | C1 | 3.7° | 0.0° |
| C5 | C4 | C3 | C2 | 13.2° | 0.5° |
| C5 | C4 | C3 | H9 | 166.9° | 180.0° |
| C4 | C5 | C | H11 | 176.3° | 180.0° |
| C | C5 | C4 | C3 | 4.1° | 0.3° |
| C5 | C | C1 | H11 | 180.0° | 180.0° |
| C5 | C | C1 | C2 | 2.5° | 0.0° |
| C5 | C | C1 | H5 | 177.6° | 179.7° |
| O1 | S | C7 | C6 | 108.3° | 114.5° |
| O1 | S | C7 | C8 | 171.1° | 65.5° |
| O1 | S | C6 | C2 | 43.8° | 65.5° |
| O1 | S | C7 | H1 | 69.8° | 54.5° |
| O1 | S | C7 | H2 | 52.0° | 174.5° |
| O1 | S | C6 | H7 | 165.0° | 174.5° |
| O1 | S | C6 | H8 | 77.4° | 54.5° |
| C4 | C3 | C2 | H9 | 180.0° | 179.5° |
| C4 | C3 | C2 | C1 | 14.1° | 0.5° |
| C4 | C3 | C2 | C6 | 150.9° | 179.5° |
| C3 | C4 | C5 | H6 | 175.9° | 180.0° |
| S | C7 | C8 | H1 | 119.1° | 120.0° |
| S | C7 | C8 | H2 | 119.1° | 120.0° |
| C7 | S | C6 | C2 | 163.0° | 180.0° |
| S | C7 | C8 | C9 | 153.6° | 180.0° |
| S | C7 | H1 | H2 | 122.5° | 120.0° |
| S | C7 | C8 | H3 | 85.5° | 60.0° |
| S | C7 | C8 | H4 | 32.7° | 59.9° |
| C7 | S | C6 | H7 | 75.8° | 60.0° |
| C7 | S | C6 | H8 | 41.8° | 60.0° |
| S | C6 | C2 | C3 | 106.0° | 90.0° |
| S | C6 | C2 | C1 | 58.7° | 90.0° |
| C6 | S | C7 | C8 | 62.8° | 180.0° |
| S | C6 | C2 | H7 | 121.2° | 120.0° |
| S | C6 | C2 | H8 | 121.2° | 120.0° |
| C6 | S | C7 | H1 | 178.1° | 60.0° |
| C6 | S | C7 | H2 | 56.3° | 60.0° |
| S | C6 | H7 | H8 | 116.1° | 120.0° |
| C | C1 | C2 | C3 | 6.2° | 0.2° |
| C | C1 | C2 | H5 | 180.0° | 179.7° |
| C | C1 | C2 | C6 | 158.4° | 179.7° |
| C1 | C | C5 | H6 | 176.3° | 179.7° |
| C3 | C2 | C1 | C6 | 164.6° | 180.0° |
| C3 | C2 | C1 | H5 | 173.7° | 180.0° |
| C3 | C2 | C6 | H7 | 15.2° | 30.0° |
| C3 | C2 | C6 | H8 | 132.8° | 150.0° |
| C1 | C2 | C6 | H7 | 179.9° | 150.0° |
| C1 | C2 | C6 | H8 | 62.5° | 30.0° |
| C1 | C2 | C3 | H9 | 165.9° | 180.0° |
| C2 | C1 | C | H11 | 177.5° | 180.0° |
| C7 | C8 | C9 | H3 | 120.9° | 120.0° |
| C7 | C8 | C9 | H4 | 120.9° | 120.0° |
| C7 | C8 | C9 | O3 | 150.9° | 0.0° |
| C7 | C8 | C9 | O2 | 29.5° | 180.0° |
| C8 | C7 | H1 | H2 | 122.5° | 120.0° |
| C7 | C8 | H3 | H4 | 117.1° | 120.0° |
| C6 | C2 | C1 | H5 | 21.6° | 0.0° |
| C2 | C6 | H7 | H8 | 116.1° | 120.0° |
| C6 | C2 | C3 | H9 | 29.1° | 0.0° |
| C8 | C9 | O3 | O2 | 179.6° | 180.0° |
| C9 | C8 | C7 | H1 | 34.5° | 60.0° |
| C9 | C8 | C7 | H2 | 87.3° | 60.0° |
| C9 | C8 | H3 | H4 | 117.1° | 120.0° |
| C8 | C9 | O2 | H10 | 179.6° | 180.0° |
| O3 | C9 | C8 | H3 | 88.2° | 120.0° |
| O3 | C9 | C8 | H4 | 30.0° | 120.0° |
| O3 | C9 | O2 | H10 | 0.0° | 0.0° |
| O2 | C9 | C8 | H3 | 91.4° | 60.0° |
| O2 | C9 | C8 | H4 | 150.4° | 60.0° |
| H1 | C7 | C8 | H3 | 155.4° | 60.0° |
| H1 | C7 | C8 | H4 | 86.4° | 180.0° |
| H2 | C7 | C8 | H3 | 33.6° | 180.0° |
| H2 | C7 | C8 | H4 | 151.8° | 60.0° |
| H5 | C1 | C | H11 | 2.5° | 0.3° |
| H6 | C5 | C | H11 | 3.7° | 0.2° |
