AAS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.37Å | Aromatic |
| C1 | S1 | sing | 1.76Å | 1.73Å | |
| C2 | C3 | sing | 1.38Å | 1.36Å | Aromatic |
| C2 | H2 | sing | 0.94Å | 1.08Å | |
| C3 | C4 | doub | 1.39Å | 1.37Å | Aromatic |
| C3 | HG | sing | 2.08Å | 41.60Å | |
| C4 | C5 | sing | 1.41Å | 1.39Å | Aromatic |
| C4 | N2 | sing | 1.33Å | 1.37Å | |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 0.94Å | 1.08Å | |
| C6 | H6 | sing | 0.95Å | 1.08Å | |
| C7 | C8 | sing | 1.50Å | 0.00Å | |
| C7 | O3 | sing | 1.25Å | 0.00Å | |
| C7 | O4 | doub | 1.25Å | 0.00Å | |
| C8 | H81 | sing | 0.97Å | 0.00Å | |
| C8 | H82 | sing | 0.97Å | 0.00Å | |
| C8 | H83 | sing | 0.97Å | 0.00Å | |
| HG | O3 | sing | 2.08Å | 0.00Å | |
| S1 | O1 | doub | 1.43Å | 1.42Å | |
| S1 | O2 | doub | 1.43Å | 1.42Å | |
| S1 | N1 | sing | 1.60Å | 1.58Å | |
| N1 | HN11 | sing | 0.86Å | 1.00Å | |
| N1 | HN12 | sing | 0.86Å | 1.00Å | |
| N2 | HN21 | sing | 0.88Å | 1.00Å | |
| N2 | HN22 | sing | 0.88Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 121.9° | 119.4° |
| C2 | C1 | S1 | 114.7° | 119.5° |
| C1 | C2 | C3 | 119.5° | 121.0° |
| C1 | C2 | H2 | 120.3° | 118.3° |
| C6 | C1 | S1 | 123.3° | 121.1° |
| C1 | C6 | C5 | 117.6° | 120.0° |
| C1 | C6 | H6 | 121.2° | 119.5° |
| C1 | S1 | O1 | 95.9° | 110.4° |
| C1 | S1 | O2 | 102.1° | 106.0° |
| C1 | S1 | N1 | 101.4° | 106.8° |
| C3 | C2 | H2 | 120.2° | 120.7° |
| C2 | C3 | C4 | 121.1° | 120.2° |
| C2 | C3 | HG | 79.5° | 115.0° |
| C4 | C3 | HG | 143.4° | 123.5° |
| C3 | C4 | C5 | 119.7° | 118.6° |
| C3 | C4 | N2 | 116.4° | 121.0° |
| C3 | HG | O3 | 90.0° | 173.2° |
| C5 | C4 | N2 | 119.4° | 120.4° |
| C4 | C5 | C6 | 120.3° | 120.7° |
| C4 | C5 | H5 | 119.8° | 118.8° |
| C4 | N2 | HN21 | 109.5° | 120.2° |
| C4 | N2 | HN22 | 109.5° | 121.2° |
| C6 | C5 | H5 | 119.8° | 120.4° |
| C5 | C6 | H6 | 121.2° | 120.5° |
| C8 | C7 | O3 | 90.0° | 118.6° |
| C8 | C7 | O4 | 90.0° | 117.7° |
| C7 | C8 | H81 | 90.0° | 109.8° |
| C7 | C8 | H82 | 90.0° | 109.6° |
| C7 | C8 | H83 | 90.0° | 109.6° |
| O3 | C7 | O4 | 90.0° | 123.7° |
| C7 | O3 | HG | 90.0° | 106.1° |
| H81 | C8 | H82 | 90.0° | 109.3° |
| H81 | C8 | H83 | 90.0° | 109.3° |
| H82 | C8 | H83 | 90.0° | 109.2° |
| O1 | S1 | O2 | 134.6° | 119.1° |
| O1 | S1 | N1 | 107.9° | 106.9° |
| O2 | S1 | N1 | 108.8° | 106.9° |
| S1 | N1 | HN11 | 109.5° | 113.5° |
| S1 | N1 | HN12 | 109.5° | 113.6° |
| HN11 | N1 | HN12 | 109.5° | 116.4° |
| HN21 | N2 | HN22 | 109.5° | 118.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | S1 | 176.0° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.2° |
| C1 | C2 | C3 | C4 | 1.4° | 1.0° |
| C1 | C2 | C3 | HG | 148.7° | 167.0° |
| C2 | C1 | C6 | C5 | 1.4° | 0.1° |
| C2 | C1 | C6 | H6 | 178.6° | 179.8° |
| C2 | C1 | S1 | O1 | 21.2° | 176.8° |
| C2 | C1 | S1 | O2 | 116.9° | 52.9° |
| C2 | C1 | S1 | N1 | 130.8° | 60.9° |
| C6 | C1 | C2 | C3 | 2.3° | 0.5° |
| C6 | C1 | C2 | H2 | 177.7° | 179.7° |
| C1 | C6 | C5 | C4 | 0.3° | 0.1° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C1 | C6 | C5 | H5 | 179.7° | 179.9° |
| C6 | C1 | S1 | O1 | 162.5° | 3.2° |
| C6 | C1 | S1 | O2 | 59.4° | 127.1° |
| C6 | C1 | S1 | N1 | 52.9° | 119.1° |
| S1 | C1 | C2 | C3 | 178.7° | 179.5° |
| S1 | C1 | C2 | H2 | 1.3° | 0.3° |
| S1 | C1 | C6 | C5 | 177.5° | 179.9° |
| S1 | C1 | C6 | H6 | 2.5° | 0.2° |
| C1 | S1 | O1 | O2 | 113.4° | 122.9° |
| C1 | S1 | O1 | N1 | 104.0° | 115.9° |
| C1 | S1 | O2 | N1 | 106.6° | 113.7° |
| C1 | S1 | N1 | HN11 | 18.7° | 177.9° |
| C1 | S1 | N1 | HN12 | 138.7° | 42.0° |
| C2 | C3 | C4 | HG | 117.0° | 166.8° |
| C2 | C3 | C4 | C5 | 0.3° | 1.0° |
| C2 | C3 | C4 | N2 | 156.2° | 179.6° |
| C2 | C3 | HG | O3 | 90.0° | 27.4° |
| H2 | C2 | C3 | C4 | 178.6° | 179.9° |
| H2 | C2 | C3 | HG | 31.3° | 12.2° |
| C3 | C4 | C5 | N2 | 155.2° | 179.4° |
| C3 | C4 | C5 | C6 | 1.1° | 0.5° |
| C3 | C4 | C5 | H5 | 178.9° | 179.7° |
| C4 | C3 | HG | O3 | 90.0° | 140.0° |
| C3 | C4 | N2 | HN21 | 42.7° | 0.0° |
| C3 | C4 | N2 | HN22 | 162.7° | 179.9° |
| HG | C3 | C4 | C5 | 116.8° | 165.9° |
| HG | C3 | C4 | N2 | 39.1° | 13.5° |
| C3 | HG | O3 | C7 | 90.0° | 12.7° |
| C4 | C5 | C6 | H5 | 180.0° | 179.8° |
| C4 | C5 | C6 | H6 | 179.7° | 179.8° |
| C5 | C4 | N2 | HN21 | 113.3° | 179.4° |
| C5 | C4 | N2 | HN22 | 6.7° | 0.5° |
| N2 | C4 | C5 | C6 | 156.3° | 179.9° |
| N2 | C4 | C5 | H5 | 23.7° | 0.3° |
| C4 | N2 | HN21 | HN22 | 120.0° | 179.9° |
| H5 | C5 | C6 | H6 | 0.3° | 0.0° |
| C8 | C7 | O3 | O4 | 90.0° | 179.7° |
| C7 | C8 | H81 | H82 | 90.0° | 120.2° |
| C7 | C8 | H81 | H83 | 90.0° | 120.3° |
| C7 | C8 | H82 | H83 | 90.0° | 120.1° |
| C8 | C7 | O3 | HG | 90.0° | 101.4° |
| O3 | C7 | C8 | H81 | 90.0° | 5.7° |
| O3 | C7 | C8 | H82 | 90.0° | 125.7° |
| O3 | C7 | C8 | H83 | 90.0° | 114.4° |
| O4 | C7 | C8 | H81 | 90.0° | 174.6° |
| O4 | C7 | C8 | H82 | 90.0° | 54.5° |
| O4 | C7 | C8 | H83 | 90.0° | 65.4° |
| O4 | C7 | O3 | HG | 90.0° | 78.3° |
| H81 | C8 | H82 | H83 | 90.0° | 119.6° |
| O1 | S1 | O2 | N1 | 142.4° | 121.2° |
| O1 | S1 | N1 | HN11 | 118.8° | 59.7° |
| O1 | S1 | N1 | HN12 | 121.2° | 76.2° |
| O2 | S1 | N1 | HN11 | 88.3° | 68.9° |
| O2 | S1 | N1 | HN12 | 31.7° | 155.2° |
| S1 | N1 | HN11 | HN12 | 120.0° | 134.6° |
