ZYX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | S | sing | 1.75Å | 1.79Å | |
| C2 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | H2 | sing | 1.09Å | 1.08Å | |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.09Å | 1.08Å | |
| C4 | C7 | sing | 1.49Å | 1.52Å | |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.37Å | Aromatic |
| C5 | H5 | sing | 1.09Å | 1.08Å | |
| C6 | H6 | sing | 1.09Å | 1.08Å | |
| S | N1 | sing | 1.71Å | 1.60Å | |
| S | O1 | doub | 1.46Å | 1.43Å | |
| S | O2 | doub | 1.46Å | 1.44Å | |
| N1 | HN11 | sing | 1.03Å | 1.00Å | |
| N1 | HN12 | sing | 1.03Å | 1.00Å | |
| C7 | C8 | sing | 1.53Å | 1.50Å | |
| C7 | H71 | sing | 1.10Å | 1.10Å | |
| C7 | H72 | sing | 1.10Å | 1.10Å | |
| C8 | N2 | sing | 1.44Å | 1.49Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| N2 | HN21 | sing | 1.01Å | 1.00Å | |
| N2 | HN22 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | C2 | 120.2° | 120.0° |
| C6 | C1 | S | 120.5° | 120.1° |
| C1 | C6 | C5 | 120.3° | 120.0° |
| C1 | C6 | H6 | 119.9° | 120.6° |
| C2 | C1 | S | 119.3° | 120.0° |
| C1 | C2 | C3 | 118.4° | 120.0° |
| C1 | C2 | H2 | 120.8° | 120.6° |
| C1 | S | N1 | 107.3° | 101.0° |
| C1 | S | O1 | 104.9° | 108.3° |
| C1 | S | O2 | 104.0° | 108.5° |
| C3 | C2 | H2 | 120.8° | 119.4° |
| C2 | C3 | C4 | 122.0° | 120.0° |
| C2 | C3 | H3 | 119.0° | 119.5° |
| C4 | C3 | H3 | 119.0° | 120.5° |
| C3 | C4 | C7 | 123.7° | 120.0° |
| C3 | C4 | C5 | 118.1° | 120.0° |
| C7 | C4 | C5 | 117.8° | 120.0° |
| C4 | C7 | C8 | 118.0° | 113.6° |
| C4 | C7 | H71 | 106.7° | 109.4° |
| C4 | C7 | H72 | 104.8° | 110.6° |
| C4 | C5 | C6 | 121.0° | 120.0° |
| C4 | C5 | H5 | 119.5° | 120.6° |
| C6 | C5 | H5 | 119.5° | 119.5° |
| C5 | C6 | H6 | 119.8° | 119.4° |
| N1 | S | O1 | 110.2° | 108.8° |
| N1 | S | O2 | 110.5° | 108.7° |
| S | N1 | HN11 | 109.5° | 118.0° |
| S | N1 | HN12 | 109.4° | 118.0° |
| O1 | S | O2 | 119.0° | 119.8° |
| HN11 | N1 | HN12 | 109.5° | 113.9° |
| C8 | C7 | H71 | 106.7° | 108.5° |
| C8 | C7 | H72 | 104.7° | 109.3° |
| C7 | C8 | N2 | 103.6° | 112.3° |
| C7 | C8 | H81 | 111.5° | 110.5° |
| C7 | C8 | H82 | 112.7° | 111.3° |
| H71 | C7 | H72 | 116.4° | 105.2° |
| N2 | C8 | H81 | 111.5° | 106.8° |
| N2 | C8 | H82 | 112.8° | 107.5° |
| C8 | N2 | HN21 | 109.5° | 119.1° |
| C8 | N2 | HN22 | 109.4° | 119.2° |
| H81 | C8 | H82 | 105.0° | 108.1° |
| HN21 | N2 | HN22 | 109.5° | 120.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | C2 | S | 179.8° | 180.0° |
| C6 | C1 | C2 | C3 | 1.8° | 0.0° |
| C6 | C1 | C2 | H2 | 178.2° | 180.0° |
| C1 | C6 | C5 | C4 | 0.1° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C1 | C6 | C5 | H5 | 179.9° | 179.9° |
| C6 | C1 | S | N1 | 131.9° | 90.0° |
| C6 | C1 | S | O1 | 14.7° | 24.3° |
| C6 | C1 | S | O2 | 110.9° | 155.8° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.6° | 0.0° |
| C1 | C2 | C3 | H3 | 179.4° | 180.0° |
| C2 | C1 | C6 | C5 | 1.5° | 0.0° |
| C2 | C1 | C6 | H6 | 178.6° | 179.9° |
| C2 | C1 | S | N1 | 47.8° | 90.0° |
| C2 | C1 | S | O1 | 165.1° | 155.7° |
| C2 | C1 | S | O2 | 69.3° | 24.2° |
| S | C1 | C2 | C3 | 178.5° | 180.0° |
| S | C1 | C2 | H2 | 1.6° | 0.0° |
| S | C1 | C6 | C5 | 178.8° | 180.0° |
| S | C1 | C6 | H6 | 1.2° | 0.1° |
| C1 | S | N1 | O1 | 113.7° | 113.9° |
| C1 | S | N1 | O2 | 112.8° | 114.0° |
| C1 | S | O1 | O2 | 115.6° | 125.1° |
| C1 | S | N1 | HN11 | 32.0° | 108.4° |
| C1 | S | N1 | HN12 | 88.1° | 108.4° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C7 | 173.2° | 180.0° |
| C2 | C3 | C4 | C5 | 0.9° | 0.0° |
| H2 | C2 | C3 | C4 | 179.4° | 180.0° |
| H2 | C2 | C3 | H3 | 0.6° | 0.0° |
| C3 | C4 | C7 | C5 | 172.4° | 180.0° |
| C3 | C4 | C5 | C6 | 1.2° | 0.0° |
| C3 | C4 | C5 | H5 | 178.8° | 179.9° |
| C3 | C4 | C7 | C8 | 64.9° | 90.0° |
| C3 | C4 | C7 | H71 | 175.1° | 148.7° |
| C3 | C4 | C7 | H72 | 51.0° | 33.3° |
| H3 | C3 | C4 | C7 | 6.8° | 0.0° |
| H3 | C3 | C4 | C5 | 179.1° | 180.0° |
| C7 | C4 | C5 | C6 | 174.0° | 180.0° |
| C7 | C4 | C5 | H5 | 6.0° | 0.0° |
| C4 | C7 | C8 | H71 | 120.0° | 121.8° |
| C4 | C7 | C8 | H72 | 116.0° | 124.0° |
| C4 | C7 | H71 | H72 | 116.5° | 118.8° |
| C4 | C7 | C8 | N2 | 169.4° | 179.2° |
| C4 | C7 | C8 | H81 | 49.4° | 60.0° |
| C4 | C7 | C8 | H82 | 68.4° | 60.2° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 179.9° | 179.9° |
| C5 | C4 | C7 | C8 | 122.7° | 90.0° |
| C5 | C4 | C7 | H71 | 2.7° | 31.3° |
| C5 | C4 | C7 | H72 | 121.3° | 146.7° |
| H5 | C5 | C6 | H6 | 0.1° | 0.0° |
| N1 | S | O1 | O2 | 129.1° | 125.9° |
| S | N1 | HN11 | HN12 | 120.0° | 144.7° |
| O1 | S | N1 | HN11 | 81.7° | 5.5° |
| O1 | S | N1 | HN12 | 158.3° | 137.7° |
| O2 | S | N1 | HN11 | 144.7° | 137.6° |
| O2 | S | N1 | HN12 | 24.7° | 5.6° |
| C8 | C7 | H71 | H72 | 116.4° | 116.9° |
| C7 | C8 | N2 | H81 | 120.0° | 121.3° |
| C7 | C8 | N2 | H82 | 122.2° | 122.8° |
| C7 | C8 | H81 | H82 | 122.4° | 122.1° |
| C7 | C8 | N2 | HN21 | 135.7° | 52.5° |
| C7 | C8 | N2 | HN22 | 104.3° | 114.2° |
| H71 | C7 | C8 | N2 | 70.6° | 57.3° |
| H71 | C7 | C8 | H81 | 169.5° | 61.8° |
| H71 | C7 | C8 | H82 | 51.6° | 178.0° |
| H72 | C7 | C8 | N2 | 53.4° | 56.8° |
| H72 | C7 | C8 | H81 | 66.5° | 176.0° |
| H72 | C7 | C8 | H82 | 175.6° | 63.8° |
| N2 | C8 | H81 | H82 | 122.4° | 115.4° |
| C8 | N2 | HN21 | HN22 | 120.0° | 166.5° |
| H81 | C8 | N2 | HN21 | 104.3° | 68.9° |
| H81 | C8 | N2 | HN22 | 15.7° | 124.5° |
| H82 | C8 | N2 | HN21 | 13.5° | 175.2° |
| H82 | C8 | N2 | HN22 | 133.5° | 8.6° |
