03T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | S | sing | 1.66Å | 1.61Å | |
| N | HN | sing | 0.97Å | 1.00Å | |
| N | HNA | sing | 0.97Å | 1.00Å | |
| C2 | S | sing | 1.76Å | 1.70Å | |
| O2 | S | doub | 1.42Å | 1.48Å | |
| S | O1 | doub | 1.42Å | 1.44Å | |
| C8 | S1 | sing | 1.76Å | 1.74Å | Aromatic |
| S1 | C2 | sing | 1.75Å | 1.80Å | Aromatic |
| C3 | C2 | doub | 1.32Å | 1.45Å | Aromatic |
| C9 | C3 | sing | 1.45Å | 1.48Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | C4 | sing | 1.36Å | 1.41Å | Aromatic |
| C4 | C9 | doub | 1.41Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | doub | 1.40Å | 1.40Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S | N | HN | 109.5° | 120.0° |
| S | N | HNA | 109.5° | 120.0° |
| N | S | C2 | 106.2° | 107.2° |
| N | S | O2 | 111.2° | 106.4° |
| N | S | O1 | 110.2° | 106.4° |
| HN | N | HNA | 109.5° | 120.1° |
| C2 | S | O2 | 105.3° | 106.4° |
| C2 | S | O1 | 106.9° | 106.4° |
| S | C2 | S1 | 118.4° | 124.3° |
| S | C2 | C3 | 127.5° | 124.3° |
| O2 | S | O1 | 116.4° | 123.2° |
| C8 | S1 | C2 | 90.3° | 92.2° |
| S1 | C8 | C7 | 125.6° | 130.5° |
| S1 | C8 | C9 | 113.0° | 109.7° |
| S1 | C2 | C3 | 113.7° | 111.4° |
| C2 | C3 | C9 | 107.4° | 114.9° |
| C2 | C3 | H3 | 126.3° | 122.6° |
| C9 | C3 | H3 | 126.3° | 122.6° |
| C3 | C9 | C4 | 125.0° | 129.3° |
| C3 | C9 | C8 | 115.5° | 111.8° |
| C5 | C4 | C9 | 119.9° | 120.4° |
| C5 | C4 | H4 | 120.1° | 119.8° |
| C4 | C5 | C6 | 119.5° | 120.6° |
| C4 | C5 | H5 | 120.2° | 119.8° |
| C9 | C4 | H4 | 120.1° | 119.8° |
| C4 | C9 | C8 | 119.3° | 118.8° |
| C6 | C5 | H5 | 120.2° | 119.6° |
| C5 | C6 | C7 | 121.5° | 120.2° |
| C5 | C6 | H6 | 119.3° | 119.9° |
| C7 | C6 | H6 | 119.3° | 119.9° |
| C6 | C7 | C8 | 118.1° | 120.1° |
| C6 | C7 | H7 | 120.9° | 119.9° |
| C8 | C7 | H7 | 120.9° | 120.0° |
| C7 | C8 | C9 | 121.4° | 119.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S | N | HN | HNA | 120.0° | 179.8° |
| N | S | C2 | O2 | 118.0° | 113.5° |
| N | S | C2 | O1 | 117.7° | 113.5° |
| N | S | O2 | O1 | 127.2° | 123.0° |
| N | S | C2 | S1 | 50.4° | 90.0° |
| N | S | C2 | C3 | 137.8° | 90.0° |
| HN | N | S | C2 | 180.0° | 180.0° |
| HN | N | S | O2 | 66.0° | 66.5° |
| HN | N | S | O1 | 64.5° | 66.5° |
| HNA | N | S | C2 | 60.0° | 0.2° |
| HNA | N | S | O2 | 54.0° | 113.3° |
| HNA | N | S | O1 | 175.5° | 113.8° |
| C2 | S | O2 | O1 | 118.1° | 122.9° |
| S | C2 | S1 | C8 | 173.1° | 180.0° |
| S | C2 | S1 | C3 | 172.9° | 179.9° |
| S | C2 | C3 | C9 | 172.8° | 180.0° |
| S | C2 | C3 | H3 | 7.1° | 0.0° |
| O2 | S | C2 | S1 | 168.4° | 156.5° |
| O2 | S | C2 | C3 | 19.8° | 23.6° |
| O1 | S | C2 | S1 | 67.2° | 23.5° |
| O1 | S | C2 | C3 | 104.5° | 156.5° |
| C8 | S1 | C2 | C3 | 0.2° | 0.0° |
| S1 | C8 | C9 | C3 | 0.9° | 0.0° |
| S1 | C8 | C9 | C4 | 175.8° | 180.0° |
| S1 | C8 | C7 | C6 | 175.4° | 179.9° |
| S1 | C8 | C7 | C9 | 179.2° | 180.0° |
| S1 | C8 | C7 | H7 | 4.7° | 0.0° |
| S1 | C2 | C3 | C9 | 0.7° | 0.0° |
| S1 | C2 | C3 | H3 | 179.2° | 180.0° |
| C2 | S1 | C8 | C7 | 179.6° | 180.0° |
| C2 | S1 | C8 | C9 | 0.4° | 0.0° |
| C2 | C3 | C9 | H3 | 180.0° | 180.0° |
| C2 | C3 | C9 | C4 | 175.5° | 180.0° |
| C2 | C3 | C9 | C8 | 1.1° | 0.0° |
| C3 | C9 | C4 | C5 | 179.7° | 180.0° |
| C3 | C9 | C4 | C8 | 176.4° | 180.0° |
| C3 | C9 | C4 | H4 | 0.3° | 0.0° |
| C3 | C9 | C8 | C7 | 179.8° | 180.0° |
| H3 | C3 | C9 | C4 | 4.6° | 0.0° |
| H3 | C3 | C9 | C8 | 178.9° | 180.0° |
| C5 | C4 | C9 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 4.0° | 0.1° |
| C4 | C5 | C6 | H6 | 176.0° | 180.0° |
| C5 | C4 | C9 | C8 | 3.3° | 0.0° |
| C9 | C4 | C5 | C6 | 3.6° | 0.1° |
| C9 | C4 | C5 | H5 | 176.5° | 180.0° |
| C4 | C9 | C8 | C7 | 3.5° | 0.0° |
| H4 | C4 | C5 | C6 | 176.4° | 180.0° |
| H4 | C4 | C5 | H5 | 3.5° | 0.0° |
| H4 | C4 | C9 | C8 | 176.7° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 4.1° | 0.1° |
| C5 | C6 | C7 | H7 | 175.9° | 179.9° |
| H5 | C5 | C6 | C7 | 176.0° | 180.0° |
| H5 | C5 | C6 | H6 | 4.0° | 0.1° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 3.8° | 0.1° |
| H6 | C6 | C7 | C8 | 175.9° | 180.0° |
| H6 | C6 | C7 | H7 | 4.1° | 0.1° |
| H7 | C7 | C8 | C9 | 176.2° | 180.0° |
