QMS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | S1 | doub | 1.42Å | 1.47Å | |
| S1 | O1 | doub | 1.42Å | 1.46Å | |
| S1 | C7 | sing | 1.81Å | 1.62Å | |
| S1 | N1 | sing | 1.66Å | 1.60Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C7 | H73 | sing | 1.09Å | 1.10Å | |
| N1 | C3 | sing | 1.39Å | 1.35Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C3 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.41Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | N2 | sing | 1.34Å | 1.37Å | Aromatic |
| C4 | C5 | doub | 1.42Å | 1.41Å | Aromatic |
| N2 | C8 | doub | 1.31Å | 1.34Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | C10 | doub | 1.37Å | 1.39Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | C5 | sing | 1.41Å | 1.40Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| C6 | C1 | doub | 1.36Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | S1 | O1 | 106.7° | 122.1° |
| O2 | S1 | C7 | 111.4° | 111.7° |
| O2 | S1 | N1 | 105.9° | 102.8° |
| O1 | S1 | C7 | 106.6° | 111.6° |
| O1 | S1 | N1 | 112.8° | 102.8° |
| C7 | S1 | N1 | 113.4° | 103.2° |
| S1 | C7 | H71 | 109.5° | 109.4° |
| S1 | C7 | H72 | 109.4° | 109.5° |
| S1 | C7 | H73 | 109.5° | 109.5° |
| S1 | N1 | C3 | 126.4° | 120.0° |
| S1 | N1 | HN1 | 104.2° | 120.0° |
| H71 | C7 | H72 | 109.5° | 109.5° |
| H71 | C7 | H73 | 109.4° | 109.5° |
| H72 | C7 | H73 | 109.5° | 109.5° |
| C3 | N1 | HN1 | 104.2° | 120.0° |
| N1 | C3 | C2 | 120.2° | 120.2° |
| N1 | C3 | C4 | 118.7° | 120.3° |
| C2 | C3 | C4 | 121.0° | 119.5° |
| C3 | C2 | C1 | 119.7° | 120.8° |
| C3 | C2 | H2 | 120.1° | 119.6° |
| C3 | C4 | N2 | 122.6° | 121.0° |
| C3 | C4 | C5 | 118.4° | 119.0° |
| C1 | C2 | H2 | 120.1° | 119.6° |
| C2 | C1 | C6 | 119.6° | 121.0° |
| C2 | C1 | H1 | 120.2° | 119.6° |
| N2 | C4 | C5 | 119.0° | 119.9° |
| C4 | N2 | C8 | 121.3° | 121.3° |
| C4 | C5 | C10 | 119.8° | 118.9° |
| C4 | C5 | C6 | 120.0° | 119.8° |
| N2 | C8 | C9 | 121.2° | 121.7° |
| N2 | C8 | H8 | 119.4° | 119.1° |
| C9 | C8 | H8 | 119.4° | 119.1° |
| C8 | C9 | C10 | 118.9° | 119.9° |
| C8 | C9 | H9 | 120.6° | 120.1° |
| C10 | C9 | H9 | 120.5° | 120.0° |
| C9 | C10 | C5 | 119.7° | 118.2° |
| C9 | C10 | H10 | 120.1° | 121.0° |
| C5 | C10 | H10 | 120.2° | 120.9° |
| C10 | C5 | C6 | 120.1° | 121.3° |
| C5 | C6 | C1 | 121.1° | 119.9° |
| C5 | C6 | H6 | 119.4° | 120.1° |
| C1 | C6 | H6 | 119.5° | 120.1° |
| C6 | C1 | H1 | 120.2° | 119.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | S1 | O1 | C7 | 119.1° | 135.8° |
| O2 | S1 | O1 | N1 | 115.9° | 114.2° |
| O2 | S1 | C7 | N1 | 119.3° | 109.7° |
| O2 | S1 | C7 | H71 | 174.4° | 49.7° |
| O2 | S1 | C7 | H72 | 65.6° | 169.7° |
| O2 | S1 | C7 | H73 | 54.5° | 70.3° |
| O2 | S1 | N1 | C3 | 167.6° | 56.6° |
| O2 | S1 | N1 | HN1 | 47.6° | 123.4° |
| O1 | S1 | C7 | N1 | 124.7° | 109.7° |
| O1 | S1 | C7 | H71 | 58.4° | 169.7° |
| O1 | S1 | C7 | H72 | 178.4° | 49.7° |
| O1 | S1 | C7 | H73 | 61.6° | 70.3° |
| O1 | S1 | N1 | C3 | 76.0° | 175.8° |
| O1 | S1 | N1 | HN1 | 163.9° | 4.2° |
| S1 | C7 | H71 | H72 | 120.0° | 120.0° |
| S1 | C7 | H71 | H73 | 120.0° | 120.0° |
| S1 | C7 | H72 | H73 | 120.0° | 120.0° |
| C7 | S1 | N1 | C3 | 45.2° | 59.7° |
| C7 | S1 | N1 | HN1 | 74.8° | 120.3° |
| N1 | S1 | C7 | H71 | 66.3° | 60.0° |
| N1 | S1 | C7 | H72 | 53.7° | 60.0° |
| N1 | S1 | C7 | H73 | 173.7° | 180.0° |
| S1 | N1 | C3 | HN1 | 120.0° | 180.0° |
| S1 | N1 | C3 | C2 | 3.1° | 35.5° |
| S1 | N1 | C3 | C4 | 178.0° | 144.7° |
| H71 | C7 | H72 | H73 | 120.0° | 120.0° |
| N1 | C3 | C2 | C4 | 178.9° | 179.8° |
| N1 | C3 | C2 | C1 | 178.9° | 180.0° |
| N1 | C3 | C2 | H2 | 1.1° | 0.0° |
| N1 | C3 | C4 | N2 | 1.0° | 0.5° |
| N1 | C3 | C4 | C5 | 179.9° | 179.7° |
| HN1 | N1 | C3 | C2 | 123.2° | 144.5° |
| HN1 | N1 | C3 | C4 | 57.9° | 35.3° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | N2 | 179.9° | 179.7° |
| C2 | C3 | C4 | C5 | 1.0° | 0.5° |
| C3 | C2 | C1 | C6 | 1.2° | 0.1° |
| C3 | C2 | C1 | H1 | 178.8° | 180.0° |
| C4 | C3 | C2 | C1 | 0.0° | 0.2° |
| C4 | C3 | C2 | H2 | 180.0° | 179.8° |
| C3 | C4 | N2 | C5 | 179.1° | 179.2° |
| C3 | C4 | N2 | C8 | 179.2° | 179.8° |
| C3 | C4 | C5 | C10 | 179.0° | 179.8° |
| C3 | C4 | C5 | C6 | 0.9° | 0.5° |
| C2 | C1 | C6 | C5 | 1.4° | 0.0° |
| C2 | C1 | C6 | H1 | 180.0° | 180.0° |
| C2 | C1 | C6 | H6 | 178.6° | 180.0° |
| H2 | C2 | C1 | C6 | 178.8° | 180.0° |
| H2 | C2 | C1 | H1 | 1.2° | 0.0° |
| C4 | N2 | C8 | C9 | 0.2° | 0.4° |
| C4 | N2 | C8 | H8 | 179.9° | 179.7° |
| N2 | C4 | C5 | C10 | 0.1° | 0.5° |
| N2 | C4 | C5 | C6 | 180.0° | 179.7° |
| C5 | C4 | N2 | C8 | 0.1° | 0.6° |
| C4 | C5 | C10 | C9 | 0.3° | 0.2° |
| C4 | C5 | C10 | C6 | 179.9° | 179.8° |
| C4 | C5 | C10 | H10 | 179.7° | 179.8° |
| C4 | C5 | C6 | C1 | 0.3° | 0.2° |
| C4 | C5 | C6 | H6 | 179.6° | 179.7° |
| N2 | C8 | C9 | H8 | 180.0° | 179.9° |
| N2 | C8 | C9 | C10 | 0.0° | 0.0° |
| N2 | C8 | C9 | H9 | 180.0° | 179.9° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C8 | C9 | C10 | C5 | 0.3° | 0.0° |
| C8 | C9 | C10 | H10 | 179.8° | 180.0° |
| H8 | C8 | C9 | C10 | 180.0° | 179.9° |
| H8 | C8 | C9 | H9 | 0.0° | 0.0° |
| C9 | C10 | C5 | H10 | 180.0° | 180.0° |
| C9 | C10 | C5 | C6 | 179.8° | 180.0° |
| H9 | C9 | C10 | C5 | 179.8° | 180.0° |
| H9 | C9 | C10 | H10 | 0.2° | 0.1° |
| C10 | C5 | C6 | C1 | 179.8° | 180.0° |
| C10 | C5 | C6 | H6 | 0.3° | 0.0° |
| H10 | C10 | C5 | C6 | 0.2° | 0.0° |
| C5 | C6 | C1 | H6 | 180.0° | 179.9° |
| C5 | C6 | C1 | H1 | 178.6° | 180.0° |
| H6 | C6 | C1 | H1 | 1.4° | 0.1° |
