VZ3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | O2 | sing | 1.43Å | 1.33Å | |
| O | S | doub | 1.42Å | 1.37Å | |
| O2 | C4 | sing | 1.36Å | 1.36Å | |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.30Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.32Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | BR | sing | 1.89Å | 1.67Å | |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| O1 | S | doub | 1.42Å | 1.40Å | |
| C1 | S | sing | 1.76Å | 1.67Å | |
| C1 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| S | N | sing | 1.66Å | 1.54Å | |
| N | C | sing | 1.47Å | 1.45Å | |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H6 | sing | 1.08Å | 1.08Å | |
| N | H7 | sing | 0.97Å | 1.00Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | O2 | C4 | 119.0° | 117.0° |
| O2 | C7 | H1 | 109.5° | 109.5° |
| O2 | C7 | H2 | 109.5° | 109.5° |
| O2 | C7 | H3 | 109.5° | 109.5° |
| O | S | O1 | 119.6° | 123.1° |
| O | S | C1 | 105.7° | 106.4° |
| O | S | N | 112.2° | 106.4° |
| O2 | C4 | C3 | 116.3° | 120.0° |
| O2 | C4 | C5 | 126.8° | 120.0° |
| C4 | C3 | C2 | 120.6° | 120.0° |
| C3 | C4 | C5 | 116.5° | 119.9° |
| C4 | C3 | H5 | 119.7° | 120.1° |
| C3 | C2 | C1 | 123.9° | 120.1° |
| C2 | C3 | H5 | 119.7° | 120.0° |
| C3 | C2 | H6 | 118.0° | 120.0° |
| C4 | C5 | BR | 115.2° | 120.1° |
| C4 | C5 | C6 | 125.6° | 119.9° |
| C2 | C1 | S | 116.2° | 120.0° |
| C2 | C1 | C6 | 116.9° | 120.1° |
| C1 | C2 | H6 | 118.1° | 119.9° |
| BR | C5 | C6 | 119.2° | 120.0° |
| C5 | C6 | C1 | 116.4° | 120.0° |
| C5 | C6 | H4 | 121.8° | 120.0° |
| O1 | S | C1 | 103.7° | 106.4° |
| O1 | S | N | 103.0° | 106.4° |
| S | C1 | C6 | 126.7° | 119.9° |
| C1 | S | N | 112.6° | 107.2° |
| C1 | C6 | H4 | 121.8° | 120.0° |
| S | N | C | 122.2° | 120.0° |
| S | N | H7 | 106.2° | 120.0° |
| C | N | H7 | 106.2° | 120.0° |
| N | C | H8 | 109.5° | 109.5° |
| N | C | H9 | 109.5° | 109.4° |
| N | C | H10 | 109.5° | 109.5° |
| H1 | C7 | H2 | 109.4° | 109.5° |
| H1 | C7 | H3 | 109.5° | 109.4° |
| H2 | C7 | H3 | 109.5° | 109.4° |
| H8 | C | H9 | 109.5° | 109.5° |
| H8 | C | H10 | 109.5° | 109.5° |
| H9 | C | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | O2 | C4 | C3 | 14.8° | 0.3° |
| C7 | O2 | C4 | C5 | 171.7° | 180.0° |
| O2 | C7 | H1 | H2 | 120.0° | 120.1° |
| O2 | C7 | H1 | H3 | 120.0° | 120.0° |
| O2 | C7 | H2 | H3 | 120.0° | 120.0° |
| O | S | C1 | C2 | 115.9° | 23.2° |
| O | S | O1 | C1 | 117.2° | 123.0° |
| O | S | O1 | N | 125.2° | 122.9° |
| O | S | C1 | N | 122.8° | 113.5° |
| O | S | C1 | C6 | 58.9° | 156.4° |
| O | S | N | C | 134.8° | 48.6° |
| O | S | N | H7 | 13.0° | 131.4° |
| O2 | C4 | C3 | C5 | 174.1° | 179.7° |
| O2 | C4 | C3 | C2 | 174.8° | 180.0° |
| O2 | C4 | C5 | BR | 7.6° | 0.1° |
| O2 | C4 | C5 | C6 | 174.5° | 180.0° |
| C4 | O2 | C7 | H1 | 180.0° | 60.1° |
| C4 | O2 | C7 | H2 | 60.0° | 60.0° |
| C4 | O2 | C7 | H3 | 60.0° | 180.0° |
| O2 | C4 | C3 | H5 | 5.3° | 0.4° |
| C4 | C3 | C2 | H5 | 180.0° | 179.6° |
| C4 | C3 | C2 | C1 | 1.0° | 0.1° |
| C3 | C4 | C5 | BR | 178.9° | 179.7° |
| C3 | C4 | C5 | C6 | 1.1° | 0.3° |
| C4 | C3 | C2 | H6 | 179.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.6° | 0.4° |
| C3 | C2 | C1 | H6 | 180.0° | 180.0° |
| C3 | C2 | C1 | S | 173.3° | 179.9° |
| C3 | C2 | C1 | C6 | 2.1° | 0.2° |
| C4 | C5 | BR | C6 | 178.0° | 179.9° |
| C4 | C5 | C6 | C1 | 0.1° | 0.0° |
| C4 | C5 | C6 | H4 | 179.9° | 180.0° |
| C5 | C4 | C3 | H5 | 179.4° | 180.0° |
| C2 | C1 | C6 | C5 | 1.6° | 0.3° |
| C2 | C1 | S | O1 | 10.7° | 156.1° |
| C2 | C1 | S | C6 | 174.8° | 179.7° |
| C2 | C1 | S | N | 121.3° | 90.3° |
| C2 | C1 | C6 | H4 | 178.4° | 179.7° |
| C1 | C2 | C3 | H5 | 179.0° | 179.7° |
| BR | C5 | C6 | C1 | 177.7° | 180.0° |
| BR | C5 | C6 | H4 | 2.3° | 0.1° |
| C5 | C6 | C1 | S | 173.2° | 180.0° |
| C5 | C6 | C1 | H4 | 180.0° | 180.0° |
| O1 | S | C1 | N | 110.6° | 113.6° |
| O1 | S | C1 | C6 | 174.5° | 23.6° |
| O1 | S | N | C | 4.9° | 178.5° |
| O1 | S | N | H7 | 116.9° | 1.4° |
| C1 | S | N | C | 106.2° | 64.9° |
| S | C1 | C6 | H4 | 6.8° | 0.0° |
| S | C1 | C2 | H6 | 6.7° | 0.0° |
| C1 | S | N | H7 | 132.1° | 115.0° |
| C6 | C1 | S | N | 63.9° | 90.0° |
| C6 | C1 | C2 | H6 | 177.9° | 179.7° |
| S | N | C | H7 | 121.8° | 179.9° |
| S | N | C | H8 | 180.0° | 60.0° |
| S | N | C | H9 | 60.0° | 60.1° |
| S | N | C | H10 | 60.0° | 180.0° |
| N | C | H8 | H9 | 120.0° | 120.0° |
| N | C | H8 | H10 | 120.0° | 120.0° |
| N | C | H9 | H10 | 120.0° | 120.0° |
| H1 | C7 | H2 | H3 | 120.0° | 119.9° |
| H5 | C3 | C2 | H6 | 1.0° | 0.3° |
| H7 | N | C | H8 | 58.2° | 120.0° |
| H7 | N | C | H9 | 178.2° | 120.0° |
| H7 | N | C | H10 | 61.8° | 0.0° |
| H8 | C | H9 | H10 | 120.0° | 120.0° |
