BOS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | S1 | sing | 1.66Å | 1.64Å | |
| N1 | HN11 | sing | 0.97Å | 1.00Å | |
| N1 | HN12 | sing | 0.97Å | 1.00Å | |
| S1 | O1 | doub | 1.42Å | 1.44Å | |
| S1 | O2 | doub | 1.42Å | 1.42Å | |
| S1 | C1 | sing | 1.76Å | 1.75Å | |
| C1 | C2 | doub | 1.38Å | 1.41Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | doub | 1.39Å | 1.43Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | sing | 1.39Å | 1.42Å | Aromatic |
| C4 | N2 | sing | 1.40Å | 1.42Å | |
| C5 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N2 | C7 | sing | 1.35Å | 1.37Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C7 | O3 | doub | 1.22Å | 1.22Å | |
| C7 | C8 | sing | 1.47Å | 1.51Å | |
| C8 | C9 | doub | 1.40Å | 1.42Å | Aromatic |
| C8 | C13 | sing | 1.40Å | 1.45Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | C11 | doub | 1.39Å | 1.42Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | C12 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | C13 | doub | 1.39Å | 1.42Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | S2 | sing | 1.76Å | 1.80Å | |
| S2 | HS2 | sing | 1.34Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S1 | N1 | HN11 | 109.5° | 120.0° |
| S1 | N1 | HN12 | 109.5° | 119.9° |
| N1 | S1 | O1 | 105.1° | 105.7° |
| N1 | S1 | O2 | 107.3° | 105.8° |
| N1 | S1 | C1 | 107.0° | 107.4° |
| HN11 | N1 | HN12 | 109.4° | 120.1° |
| O1 | S1 | O2 | 118.3° | 125.4° |
| O1 | S1 | C1 | 108.5° | 105.8° |
| O2 | S1 | C1 | 110.0° | 105.8° |
| S1 | C1 | C2 | 119.7° | 119.9° |
| S1 | C1 | C6 | 120.0° | 119.9° |
| C2 | C1 | C6 | 120.3° | 120.2° |
| C1 | C2 | C3 | 119.9° | 120.0° |
| C1 | C2 | H2 | 120.1° | 120.0° |
| C1 | C6 | C5 | 120.1° | 120.1° |
| C1 | C6 | H6 | 119.9° | 120.0° |
| C3 | C2 | H2 | 120.0° | 120.0° |
| C2 | C3 | C4 | 120.5° | 120.0° |
| C2 | C3 | H3 | 119.8° | 120.0° |
| C4 | C3 | H3 | 119.7° | 120.0° |
| C3 | C4 | C5 | 118.8° | 119.8° |
| C3 | C4 | N2 | 122.3° | 120.1° |
| C5 | C4 | N2 | 118.9° | 120.1° |
| C4 | C5 | C6 | 120.4° | 119.9° |
| C4 | C5 | H5 | 119.8° | 120.0° |
| C4 | N2 | C7 | 131.2° | 120.0° |
| C4 | N2 | HN2 | 114.4° | 120.0° |
| C6 | C5 | H5 | 119.8° | 120.0° |
| C5 | C6 | H6 | 120.0° | 119.9° |
| C7 | N2 | HN2 | 114.4° | 120.0° |
| N2 | C7 | O3 | 125.7° | 120.0° |
| N2 | C7 | C8 | 113.0° | 120.0° |
| O3 | C7 | C8 | 121.4° | 120.0° |
| C7 | C8 | C9 | 117.7° | 120.3° |
| C7 | C8 | C13 | 123.5° | 120.2° |
| C9 | C8 | C13 | 118.8° | 119.5° |
| C8 | C9 | C10 | 121.1° | 120.0° |
| C8 | C9 | H9 | 119.4° | 120.0° |
| C8 | C13 | C12 | 119.1° | 119.7° |
| C8 | C13 | S2 | 120.7° | 120.1° |
| C10 | C9 | H9 | 119.5° | 120.1° |
| C9 | C10 | C11 | 120.5° | 120.4° |
| C9 | C10 | H10 | 119.8° | 119.8° |
| C11 | C10 | H10 | 119.7° | 119.8° |
| C10 | C11 | C12 | 119.5° | 120.4° |
| C10 | C11 | H11 | 120.3° | 119.8° |
| C12 | C11 | H11 | 120.2° | 119.8° |
| C11 | C12 | C13 | 121.0° | 120.1° |
| C11 | C12 | H12 | 119.5° | 119.9° |
| C13 | C12 | H12 | 119.5° | 120.0° |
| C12 | C13 | S2 | 120.1° | 120.2° |
| C13 | S2 | HS2 | 109.5° | 100.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | N1 | HN11 | HN12 | 120.0° | 179.8° |
| N1 | S1 | O1 | O2 | 119.7° | 123.2° |
| N1 | S1 | O1 | C1 | 114.2° | 113.7° |
| N1 | S1 | O2 | C1 | 116.1° | 113.8° |
| N1 | S1 | C1 | C2 | 43.7° | 90.0° |
| N1 | S1 | C1 | C6 | 136.7° | 90.3° |
| HN11 | N1 | S1 | O1 | 28.2° | 112.6° |
| HN11 | N1 | S1 | O2 | 154.9° | 112.6° |
| HN11 | N1 | S1 | C1 | 87.0° | 0.0° |
| HN12 | N1 | S1 | O1 | 148.2° | 67.2° |
| HN12 | N1 | S1 | O2 | 85.1° | 67.6° |
| HN12 | N1 | S1 | C1 | 33.0° | 179.8° |
| O1 | S1 | O2 | C1 | 125.4° | 123.1° |
| O1 | S1 | C1 | C2 | 69.2° | 157.4° |
| O1 | S1 | C1 | C6 | 110.3° | 22.3° |
| O2 | S1 | C1 | C2 | 160.0° | 22.6° |
| O2 | S1 | C1 | C6 | 20.4° | 157.1° |
| S1 | C1 | C2 | C6 | 179.5° | 179.7° |
| S1 | C1 | C2 | C3 | 179.5° | 180.0° |
| S1 | C1 | C2 | H2 | 0.5° | 0.0° |
| S1 | C1 | C6 | C5 | 179.4° | 179.7° |
| S1 | C1 | C6 | H6 | 0.5° | 0.3° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.0° | 0.0° |
| C1 | C2 | C3 | H3 | 180.0° | 180.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.5° |
| C2 | C1 | C6 | H6 | 179.9° | 180.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.3° |
| C6 | C1 | C2 | H2 | 179.9° | 179.8° |
| C1 | C6 | C5 | C4 | 0.0° | 0.5° |
| C1 | C6 | C5 | H6 | 180.0° | 179.4° |
| C1 | C6 | C5 | H5 | 180.0° | 179.7° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | N2 | 179.6° | 180.0° |
| H2 | C2 | C3 | C4 | 180.0° | 180.0° |
| H2 | C2 | C3 | H3 | 0.0° | 0.0° |
| C3 | C4 | C5 | N2 | 179.7° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.3° |
| C3 | C4 | C5 | H5 | 179.9° | 179.9° |
| C3 | C4 | N2 | C7 | 3.0° | 146.6° |
| C3 | C4 | N2 | HN2 | 177.0° | 33.4° |
| H3 | C3 | C4 | C5 | 179.9° | 180.0° |
| H3 | C3 | C4 | N2 | 0.4° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.8° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C5 | C4 | N2 | C7 | 176.7° | 33.4° |
| C5 | C4 | N2 | HN2 | 3.3° | 146.6° |
| N2 | C4 | C5 | C6 | 179.6° | 179.7° |
| N2 | C4 | C5 | H5 | 0.4° | 0.1° |
| C4 | N2 | C7 | HN2 | 180.0° | 179.9° |
| C4 | N2 | C7 | O3 | 0.1° | 5.4° |
| C4 | N2 | C7 | C8 | 179.7° | 174.5° |
| H5 | C5 | C6 | H6 | 0.0° | 0.2° |
| N2 | C7 | O3 | C8 | 179.8° | 179.9° |
| N2 | C7 | C8 | C9 | 110.6° | 0.1° |
| N2 | C7 | C8 | C13 | 69.3° | 179.7° |
| HN2 | N2 | C7 | O3 | 179.9° | 174.5° |
| HN2 | N2 | C7 | C8 | 0.3° | 5.6° |
| O3 | C7 | C8 | C9 | 69.2° | 180.0° |
| O3 | C7 | C8 | C13 | 110.8° | 0.2° |
| C7 | C8 | C9 | C13 | 180.0° | 179.8° |
| C7 | C8 | C9 | C10 | 180.0° | 180.0° |
| C7 | C8 | C9 | H9 | 0.1° | 0.1° |
| C7 | C8 | C13 | C12 | 180.0° | 179.7° |
| C7 | C8 | C13 | S2 | 0.0° | 0.3° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.1° | 0.1° |
| C8 | C9 | C10 | H10 | 179.9° | 180.0° |
| C9 | C8 | C13 | C12 | 0.1° | 0.5° |
| C9 | C8 | C13 | S2 | 180.0° | 179.9° |
| C13 | C8 | C9 | C10 | 0.0° | 0.2° |
| C13 | C8 | C9 | H9 | 180.0° | 179.7° |
| C8 | C13 | C12 | C11 | 0.1° | 0.6° |
| C8 | C13 | C12 | S2 | 180.0° | 179.4° |
| C8 | C13 | C12 | H12 | 179.9° | 179.6° |
| C8 | C13 | S2 | HS2 | 168.7° | 90.6° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.0° | 0.1° |
| C9 | C10 | C11 | H11 | 180.0° | 180.0° |
| H9 | C9 | C10 | C11 | 179.9° | 180.0° |
| H9 | C9 | C10 | H10 | 0.1° | 0.1° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.0° | 0.3° |
| C10 | C11 | C12 | H12 | 179.9° | 179.9° |
| H10 | C10 | C11 | C12 | 180.0° | 180.0° |
| H10 | C10 | C11 | H11 | 0.0° | 0.0° |
| C11 | C12 | C13 | H12 | 180.0° | 179.8° |
| C11 | C12 | C13 | S2 | 179.9° | 180.0° |
| H11 | C11 | C12 | C13 | 180.0° | 179.7° |
| H11 | C11 | C12 | H12 | 0.1° | 0.1° |
| C12 | C13 | S2 | HS2 | 11.2° | 90.0° |
| H12 | C12 | C13 | S2 | 0.1° | 0.2° |
