S2S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | S1 | sing | 1.81Å | 1.75Å | |
| S1 | N1 | sing | 1.66Å | 1.63Å | |
| S1 | O1 | doub | 1.42Å | 1.43Å | |
| S1 | O2 | doub | 1.42Å | 1.43Å | |
| N1 | C2 | sing | 1.39Å | 1.42Å | |
| C2 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| O3 | C8 | doub | 1.22Å | 1.24Å | |
| C7 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C8 | sing | 1.48Å | 1.50Å | |
| C8 | N2 | sing | 1.35Å | 1.32Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.08Å | 1.08Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| N2 | H10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | S1 | N1 | 105.1° | 104.5° |
| C1 | S1 | O1 | 108.6° | 110.6° |
| C1 | S1 | O2 | 108.3° | 110.5° |
| S1 | C1 | H5 | 109.5° | 109.5° |
| S1 | C1 | H6 | 109.5° | 109.5° |
| S1 | C1 | H7 | 109.4° | 109.4° |
| N1 | S1 | O1 | 108.4° | 104.2° |
| N1 | S1 | O2 | 107.4° | 104.3° |
| S1 | N1 | C2 | 132.0° | 120.0° |
| S1 | N1 | H1 | 103.6° | 120.0° |
| O1 | S1 | O2 | 118.2° | 121.1° |
| N1 | C2 | C7 | 122.7° | 119.9° |
| N1 | C2 | C3 | 117.7° | 119.9° |
| C2 | N1 | H1 | 103.5° | 120.0° |
| C7 | C2 | C3 | 119.6° | 120.1° |
| C2 | C7 | C6 | 120.1° | 120.1° |
| C2 | C7 | H4 | 119.9° | 120.0° |
| C2 | C3 | C4 | 120.1° | 120.0° |
| C2 | C3 | H8 | 119.9° | 120.0° |
| O3 | C8 | C5 | 121.7° | 120.0° |
| O3 | C8 | N2 | 121.1° | 120.0° |
| C7 | C6 | C5 | 120.7° | 119.9° |
| C7 | C6 | H3 | 119.6° | 120.1° |
| C6 | C7 | H4 | 120.0° | 119.9° |
| C3 | C4 | C5 | 120.7° | 120.0° |
| C3 | C4 | H2 | 119.6° | 120.1° |
| C4 | C3 | H8 | 119.9° | 120.0° |
| C6 | C5 | C4 | 118.8° | 119.8° |
| C6 | C5 | C8 | 121.0° | 120.1° |
| C5 | C6 | H3 | 119.7° | 120.0° |
| C4 | C5 | C8 | 120.1° | 120.1° |
| C5 | C4 | H2 | 119.6° | 120.0° |
| C5 | C8 | N2 | 117.1° | 120.0° |
| C8 | N2 | H9 | 120.0° | 120.1° |
| C8 | N2 | H10 | 120.0° | 120.0° |
| H5 | C1 | H6 | 109.5° | 109.5° |
| H5 | C1 | H7 | 109.5° | 109.5° |
| H6 | C1 | H7 | 109.5° | 109.5° |
| H9 | N2 | H10 | 120.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | S1 | N1 | O1 | 116.0° | 116.1° |
| C1 | S1 | N1 | O2 | 115.2° | 116.1° |
| C1 | S1 | O1 | O2 | 123.8° | 131.6° |
| C1 | S1 | N1 | C2 | 104.9° | 61.1° |
| C1 | S1 | N1 | H1 | 132.2° | 119.1° |
| S1 | C1 | H5 | H6 | 120.0° | 120.0° |
| S1 | C1 | H5 | H7 | 120.0° | 120.0° |
| S1 | C1 | H6 | H7 | 120.0° | 120.0° |
| N1 | S1 | O1 | O2 | 122.4° | 116.7° |
| S1 | N1 | C2 | H1 | 122.9° | 179.8° |
| S1 | N1 | C2 | C7 | 11.3° | 133.7° |
| S1 | N1 | C2 | C3 | 168.3° | 46.0° |
| N1 | S1 | C1 | H5 | 180.0° | 65.0° |
| N1 | S1 | C1 | H6 | 60.0° | 175.0° |
| N1 | S1 | C1 | H7 | 60.0° | 55.0° |
| O1 | S1 | N1 | C2 | 11.1° | 55.0° |
| O1 | S1 | N1 | H1 | 111.7° | 124.8° |
| O1 | S1 | C1 | H5 | 64.1° | 46.6° |
| O1 | S1 | C1 | H6 | 55.9° | 73.4° |
| O1 | S1 | C1 | H7 | 175.9° | 166.5° |
| O2 | S1 | N1 | C2 | 139.9° | 177.2° |
| O2 | S1 | N1 | H1 | 17.1° | 3.0° |
| O2 | S1 | C1 | H5 | 65.4° | 176.6° |
| O2 | S1 | C1 | H6 | 174.5° | 63.4° |
| O2 | S1 | C1 | H7 | 54.6° | 56.7° |
| N1 | C2 | C7 | C3 | 179.6° | 179.7° |
| N1 | C2 | C7 | C6 | 179.8° | 180.0° |
| N1 | C2 | C3 | C4 | 179.6° | 179.7° |
| N1 | C2 | C7 | H4 | 0.2° | 0.1° |
| N1 | C2 | C3 | H8 | 0.4° | 0.0° |
| C2 | C7 | C6 | H4 | 180.0° | 179.9° |
| C7 | C2 | C3 | C4 | 0.7° | 0.6° |
| C2 | C7 | C6 | C5 | 1.4° | 0.0° |
| C7 | C2 | N1 | H1 | 134.1° | 46.5° |
| C2 | C7 | C6 | H3 | 178.6° | 179.9° |
| C7 | C2 | C3 | H8 | 179.2° | 179.7° |
| C3 | C2 | C7 | C6 | 0.2° | 0.3° |
| C2 | C3 | C4 | H8 | 180.0° | 179.7° |
| C2 | C3 | C4 | C5 | 0.2° | 0.6° |
| C3 | C2 | N1 | H1 | 45.5° | 133.8° |
| C2 | C3 | C4 | H2 | 179.8° | 179.8° |
| C3 | C2 | C7 | H4 | 179.8° | 179.8° |
| O3 | C8 | C5 | C6 | 80.0° | 180.0° |
| O3 | C8 | C5 | C4 | 104.3° | 0.0° |
| O3 | C8 | C5 | N2 | 179.1° | 180.0° |
| O3 | C8 | N2 | H9 | 0.0° | 180.0° |
| O3 | C8 | N2 | H10 | 180.0° | 0.0° |
| C7 | C6 | C5 | H3 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 2.3° | 0.0° |
| C7 | C6 | C5 | C8 | 178.1° | 180.0° |
| C3 | C4 | C5 | C6 | 1.7° | 0.3° |
| C3 | C4 | C5 | H2 | 180.0° | 179.7° |
| C3 | C4 | C5 | C8 | 177.5° | 179.7° |
| C6 | C5 | C4 | C8 | 175.8° | 180.0° |
| C6 | C5 | C8 | N2 | 99.1° | 0.0° |
| C6 | C5 | C4 | H2 | 178.3° | 179.9° |
| C5 | C6 | C7 | H4 | 178.6° | 180.0° |
| C4 | C5 | C8 | N2 | 76.6° | 180.0° |
| C4 | C5 | C6 | H3 | 177.7° | 180.0° |
| C5 | C4 | C3 | H8 | 179.8° | 179.8° |
| C8 | C5 | C4 | H2 | 2.5° | 0.1° |
| C8 | C5 | C6 | H3 | 1.9° | 0.0° |
| C5 | C8 | N2 | H9 | 179.1° | 0.0° |
| C5 | C8 | N2 | H10 | 0.9° | 180.0° |
| C8 | N2 | H9 | H10 | 180.0° | 180.0° |
| H2 | C4 | C3 | H8 | 0.2° | 0.1° |
| H3 | C6 | C7 | H4 | 1.4° | 0.0° |
| H5 | C1 | H6 | H7 | 120.0° | 120.0° |
