1SA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | O1 | doub | 1.42Å | 1.44Å | |
| S1 | O2 | doub | 1.42Å | 1.44Å | |
| S1 | N1 | sing | 1.66Å | 1.57Å | |
| S1 | C1 | sing | 1.76Å | 1.77Å | |
| N1 | HN11 | sing | 0.97Å | 1.00Å | |
| N1 | HN12 | sing | 0.97Å | 1.00Å | |
| N2 | N3 | sing | 1.26Å | 1.37Å | Aromatic |
| N2 | C1 | doub | 1.32Å | 1.33Å | Aromatic |
| N3 | C2 | doub | 1.33Å | 1.32Å | Aromatic |
| S2 | C1 | sing | 1.79Å | 1.74Å | Aromatic |
| S2 | C2 | sing | 1.79Å | 1.72Å | Aromatic |
| C2 | N4 | sing | 1.39Å | 1.34Å | |
| N4 | HN41 | sing | 0.97Å | 1.00Å | |
| N4 | HN42 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | S1 | O2 | 111.7° | 125.4° |
| O1 | S1 | N1 | 110.5° | 105.8° |
| O1 | S1 | C1 | 106.3° | 105.7° |
| O2 | S1 | N1 | 110.0° | 105.8° |
| O2 | S1 | C1 | 108.9° | 105.8° |
| N1 | S1 | C1 | 109.4° | 107.4° |
| S1 | N1 | HN11 | 109.4° | 119.9° |
| S1 | N1 | HN12 | 109.5° | 120.0° |
| S1 | C1 | N2 | 123.6° | 130.0° |
| S1 | C1 | S2 | 120.6° | 130.0° |
| HN11 | N1 | HN12 | 109.5° | 120.0° |
| N3 | N2 | C1 | 111.0° | 122.2° |
| N2 | N3 | C2 | 112.2° | 121.8° |
| N2 | C1 | S2 | 114.3° | 100.1° |
| N3 | C2 | S2 | 114.4° | 99.9° |
| N3 | C2 | N4 | 121.5° | 130.1° |
| C1 | S2 | C2 | 86.4° | 96.0° |
| S2 | C2 | N4 | 122.8° | 130.1° |
| C2 | N4 | HN41 | 127.1° | 120.0° |
| C2 | N4 | HN42 | 105.9° | 120.0° |
| HN41 | N4 | HN42 | 127.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | S1 | O2 | N1 | 123.1° | 123.1° |
| O1 | S1 | O2 | C1 | 117.0° | 123.1° |
| O1 | S1 | N1 | C1 | 116.7° | 112.6° |
| O1 | S1 | N1 | HN11 | 156.7° | 112.6° |
| O1 | S1 | N1 | HN12 | 83.3° | 67.4° |
| O1 | S1 | C1 | N2 | 178.9° | 112.7° |
| O1 | S1 | C1 | S2 | 15.6° | 67.4° |
| O2 | S1 | N1 | C1 | 119.6° | 112.6° |
| O2 | S1 | N1 | HN11 | 32.9° | 112.6° |
| O2 | S1 | N1 | HN12 | 153.0° | 67.4° |
| O2 | S1 | C1 | N2 | 60.7° | 112.5° |
| O2 | S1 | C1 | S2 | 104.8° | 67.4° |
| S1 | N1 | HN11 | HN12 | 120.0° | 180.0° |
| N1 | S1 | C1 | N2 | 59.6° | 0.1° |
| N1 | S1 | C1 | S2 | 134.9° | 180.0° |
| C1 | S1 | N1 | HN11 | 86.7° | 0.0° |
| C1 | S1 | N1 | HN12 | 33.4° | 180.0° |
| S1 | C1 | N2 | N3 | 175.8° | 179.7° |
| S1 | C1 | N2 | S2 | 166.3° | 179.9° |
| S1 | C1 | S2 | C2 | 169.1° | 180.0° |
| N3 | N2 | C1 | S2 | 9.5° | 0.3° |
| N2 | N3 | C2 | S2 | 12.4° | 0.5° |
| N2 | N3 | C2 | N4 | 179.7° | 179.8° |
| C1 | N2 | N3 | C2 | 13.8° | 0.6° |
| N2 | C1 | S2 | C2 | 2.4° | 0.0° |
| N3 | C2 | S2 | C1 | 5.8° | 0.2° |
| N3 | C2 | S2 | N4 | 167.1° | 179.8° |
| N3 | C2 | N4 | HN41 | 173.3° | 179.6° |
| N3 | C2 | N4 | HN42 | 6.7° | 0.6° |
| C1 | S2 | C2 | N4 | 172.9° | 180.0° |
| S2 | C2 | N4 | HN41 | 7.0° | 0.1° |
| S2 | C2 | N4 | HN42 | 172.9° | 179.7° |
| C2 | N4 | HN41 | HN42 | 180.0° | 179.8° |
