W1I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N | sing | 1.47Å | 1.45Å | |
| C | N | sing | 1.46Å | 1.47Å | |
| N | S | sing | 1.66Å | 1.58Å | |
| S | O1 | doub | 1.42Å | 1.33Å | |
| S | O | doub | 1.42Å | 1.32Å | |
| S | N1 | sing | 1.66Å | 1.57Å | |
| N1 | C2 | sing | 1.40Å | 1.31Å | |
| BR | C7 | sing | 1.89Å | 1.93Å | |
| C2 | C7 | doub | 1.39Å | 1.42Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.36Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.41Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C3 | H8 | sing | 1.08Å | 1.08Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N | C | 114.5° | 120.0° |
| C1 | N | S | 125.7° | 120.0° |
| N | C1 | H2 | 109.5° | 109.5° |
| N | C1 | H3 | 109.5° | 109.4° |
| N | C1 | H4 | 109.5° | 109.5° |
| C | N | S | 119.7° | 120.0° |
| N | C | H9 | 109.5° | 109.5° |
| N | C | H10 | 109.5° | 109.5° |
| N | C | H11 | 109.5° | 109.5° |
| N | S | O1 | 108.4° | 106.4° |
| N | S | O | 112.5° | 106.4° |
| N | S | N1 | 90.0° | 107.2° |
| O1 | S | O | 121.7° | 123.2° |
| O1 | S | N1 | 109.5° | 106.4° |
| O | S | N1 | 110.1° | 106.4° |
| S | N1 | C2 | 128.3° | 120.0° |
| S | N1 | H1 | 104.6° | 120.0° |
| N1 | C2 | C7 | 115.6° | 120.1° |
| N1 | C2 | C3 | 123.6° | 120.1° |
| C2 | N1 | H1 | 104.6° | 120.0° |
| BR | C7 | C2 | 116.1° | 120.1° |
| BR | C7 | C6 | 120.7° | 120.1° |
| C7 | C2 | C3 | 120.3° | 119.9° |
| C2 | C7 | C6 | 123.0° | 119.9° |
| C2 | C3 | C4 | 116.0° | 119.9° |
| C2 | C3 | H8 | 122.0° | 120.0° |
| C7 | C6 | C5 | 116.9° | 120.1° |
| C7 | C6 | H6 | 121.5° | 120.0° |
| C3 | C4 | C5 | 122.5° | 120.1° |
| C3 | C4 | H7 | 118.7° | 120.0° |
| C4 | C3 | H8 | 122.0° | 120.0° |
| C6 | C5 | C4 | 121.2° | 120.1° |
| C6 | C5 | H5 | 119.4° | 120.0° |
| C5 | C6 | H6 | 121.5° | 119.9° |
| C4 | C5 | H5 | 119.4° | 119.9° |
| C5 | C4 | H7 | 118.8° | 119.9° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H4 | 109.5° | 109.5° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| H9 | C | H10 | 109.4° | 109.5° |
| H9 | C | H11 | 109.4° | 109.4° |
| H10 | C | H11 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N | C | S | 177.2° | 179.9° |
| C1 | N | S | O1 | 156.2° | 23.5° |
| C1 | N | S | O | 18.7° | 156.4° |
| C1 | N | S | N1 | 93.2° | 90.0° |
| N | C1 | H2 | H3 | 120.0° | 119.9° |
| N | C1 | H2 | H4 | 120.0° | 120.0° |
| N | C1 | H3 | H4 | 120.0° | 119.9° |
| C1 | N | C | H9 | 180.0° | 0.0° |
| C1 | N | C | H10 | 60.0° | 120.0° |
| C1 | N | C | H11 | 60.0° | 120.0° |
| C | N | S | O1 | 27.0° | 156.4° |
| C | N | S | O | 164.5° | 23.5° |
| C | N | S | N1 | 83.6° | 90.0° |
| C | N | C1 | H2 | 180.0° | 90.0° |
| C | N | C1 | H3 | 60.0° | 30.0° |
| C | N | C1 | H4 | 60.0° | 150.0° |
| N | C | H9 | H10 | 120.0° | 120.0° |
| N | C | H9 | H11 | 120.0° | 120.0° |
| N | C | H10 | H11 | 120.0° | 120.0° |
| N | S | O1 | O | 132.8° | 123.0° |
| N | S | O1 | N1 | 96.8° | 114.1° |
| N | S | O | N1 | 98.7° | 114.1° |
| N | S | N1 | C2 | 113.4° | 60.3° |
| N | S | N1 | H1 | 9.1° | 119.4° |
| S | N | C1 | H2 | 3.0° | 90.0° |
| S | N | C1 | H3 | 123.0° | 150.0° |
| S | N | C1 | H4 | 117.0° | 30.1° |
| S | N | C | H9 | 2.8° | 180.0° |
| S | N | C | H10 | 117.2° | 60.0° |
| S | N | C | H11 | 122.9° | 60.0° |
| O1 | S | O | N1 | 130.2° | 122.9° |
| O1 | S | N1 | C2 | 137.0° | 173.8° |
| O1 | S | N1 | H1 | 100.5° | 5.8° |
| O | S | N1 | C2 | 0.6° | 53.3° |
| O | S | N1 | H1 | 123.1° | 127.1° |
| S | N1 | C2 | H1 | 122.4° | 179.7° |
| S | N1 | C2 | C7 | 156.4° | 144.3° |
| S | N1 | C2 | C3 | 15.9° | 35.6° |
| N1 | C2 | C7 | BR | 15.2° | 0.3° |
| N1 | C2 | C7 | C3 | 172.5° | 179.9° |
| N1 | C2 | C7 | C6 | 169.8° | 180.0° |
| N1 | C2 | C3 | C4 | 171.9° | 180.0° |
| N1 | C2 | C3 | H8 | 8.1° | 0.0° |
| BR | C7 | C2 | C6 | 175.0° | 179.7° |
| BR | C7 | C2 | C3 | 172.3° | 179.7° |
| BR | C7 | C6 | C5 | 171.5° | 179.8° |
| BR | C7 | C6 | H6 | 8.4° | 0.3° |
| C7 | C2 | C3 | C4 | 0.0° | 0.0° |
| C2 | C7 | C6 | C5 | 3.2° | 0.0° |
| C7 | C2 | N1 | H1 | 33.9° | 35.3° |
| C2 | C7 | C6 | H6 | 176.8° | 180.0° |
| C7 | C2 | C3 | H8 | 180.0° | 180.0° |
| C3 | C2 | C7 | C6 | 2.7° | 0.0° |
| C2 | C3 | C4 | H8 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 1.9° | 0.0° |
| C3 | C2 | N1 | H1 | 138.3° | 144.7° |
| C2 | C3 | C4 | H7 | 178.1° | 179.9° |
| C7 | C6 | C5 | H6 | 180.0° | 179.9° |
| C7 | C6 | C5 | C4 | 1.2° | 0.1° |
| C7 | C6 | C5 | H5 | 178.8° | 180.0° |
| C3 | C4 | C5 | C6 | 1.4° | 0.1° |
| C3 | C4 | C5 | H7 | 180.0° | 179.9° |
| C3 | C4 | C5 | H5 | 178.5° | 180.0° |
| C6 | C5 | C4 | H5 | 180.0° | 179.8° |
| C6 | C5 | C4 | H7 | 178.6° | 180.0° |
| C4 | C5 | C6 | H6 | 178.8° | 179.9° |
| C5 | C4 | C3 | H8 | 178.0° | 179.9° |
| H2 | C1 | H3 | H4 | 120.0° | 120.1° |
| H5 | C5 | C6 | H6 | 1.1° | 0.1° |
| H5 | C5 | C4 | H7 | 1.4° | 0.2° |
| H7 | C4 | C3 | H8 | 1.9° | 0.0° |
| H9 | C | H10 | H11 | 119.9° | 120.0° |
