QQ0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C3 | sing | 1.81Å | 1.81Å | |
| C8 | C7 | sing | 1.47Å | 1.47Å | |
| C3 | C2 | sing | 1.53Å | 1.51Å | |
| C7 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | N1 | sing | 1.47Å | 1.48Å | |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | S2 | sing | 1.76Å | 1.76Å | |
| N1 | C1 | sing | 1.46Å | 1.46Å | |
| N1 | S2 | sing | 1.66Å | 1.63Å | |
| S2 | O1 | doub | 1.42Å | 1.43Å | |
| S2 | O2 | doub | 1.42Å | 1.43Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C5 | H14 | sing | 1.08Å | 1.08Å | |
| S1 | H15 | sing | 1.35Å | 1.30Å | |
| C8 | O3 | doub | 1.21Å | 1.43Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S1 | C3 | C2 | 112.7° | 109.5° |
| S1 | C3 | H3 | 108.7° | 109.5° |
| S1 | C3 | H4 | 108.7° | 109.5° |
| C3 | S1 | H15 | 102.0° | 103.0° |
| C8 | C7 | C9 | 119.5° | 120.1° |
| C8 | C7 | C6 | 121.1° | 120.2° |
| C7 | C8 | H6 | 118.1° | 120.0° |
| C7 | C8 | O3 | 123.8° | 120.0° |
| C3 | C2 | N1 | 114.8° | 109.5° |
| C3 | C2 | H1 | 108.1° | 109.5° |
| C3 | C2 | H2 | 108.1° | 109.5° |
| C2 | C3 | H3 | 108.7° | 109.5° |
| C2 | C3 | H4 | 108.7° | 109.5° |
| C9 | C7 | C6 | 119.4° | 119.7° |
| C7 | C9 | C10 | 120.6° | 119.8° |
| C7 | C9 | H9 | 119.7° | 120.1° |
| C7 | C6 | C5 | 120.3° | 119.8° |
| C7 | C6 | H5 | 119.8° | 120.1° |
| C9 | C10 | C4 | 119.4° | 120.1° |
| C10 | C9 | H9 | 119.7° | 120.1° |
| C9 | C10 | H10 | 120.3° | 119.9° |
| C2 | N1 | C1 | 115.9° | 120.0° |
| C2 | N1 | S2 | 120.8° | 120.0° |
| N1 | C2 | H1 | 108.1° | 109.5° |
| N1 | C2 | H2 | 108.1° | 109.5° |
| C6 | C5 | C4 | 119.4° | 120.2° |
| C5 | C6 | H5 | 119.8° | 120.1° |
| C6 | C5 | H14 | 120.3° | 119.9° |
| C10 | C4 | C5 | 120.8° | 120.3° |
| C10 | C4 | S2 | 119.0° | 119.8° |
| C4 | C10 | H10 | 120.3° | 119.9° |
| C5 | C4 | S2 | 120.1° | 119.8° |
| C4 | C5 | H14 | 120.3° | 119.9° |
| C4 | S2 | N1 | 110.4° | 107.2° |
| C4 | S2 | O1 | 106.4° | 106.4° |
| C4 | S2 | O2 | 107.4° | 106.4° |
| C1 | N1 | S2 | 119.0° | 120.1° |
| N1 | C1 | H11 | 109.5° | 109.5° |
| N1 | C1 | H12 | 109.4° | 109.5° |
| N1 | C1 | H13 | 109.4° | 109.5° |
| N1 | S2 | O1 | 107.3° | 106.4° |
| N1 | S2 | O2 | 106.5° | 106.4° |
| O1 | S2 | O2 | 118.8° | 123.1° |
| H1 | C2 | H2 | 109.5° | 109.4° |
| H3 | C3 | H4 | 109.5° | 109.5° |
| H6 | C8 | O3 | 118.1° | 120.0° |
| H11 | C1 | H12 | 109.5° | 109.5° |
| H11 | C1 | H13 | 109.5° | 109.5° |
| H12 | C1 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C3 | C2 | H3 | 120.5° | 120.0° |
| S1 | C3 | C2 | H4 | 120.5° | 120.0° |
| S1 | C3 | C2 | N1 | 90.5° | 180.0° |
| S1 | C3 | C2 | H1 | 30.3° | 60.0° |
| S1 | C3 | C2 | H2 | 148.8° | 60.0° |
| S1 | C3 | H3 | H4 | 118.5° | 120.0° |
| C8 | C7 | C9 | C6 | 179.4° | 179.2° |
| C8 | C7 | C9 | C10 | 179.6° | 179.9° |
| C8 | C7 | C6 | C5 | 179.5° | 179.8° |
| C8 | C7 | C6 | H5 | 0.5° | 0.2° |
| C7 | C8 | H6 | O3 | 180.0° | 180.0° |
| C8 | C7 | C9 | H9 | 0.4° | 0.5° |
| C3 | C2 | N1 | H1 | 120.8° | 120.1° |
| C3 | C2 | N1 | H2 | 120.8° | 120.0° |
| C3 | C2 | N1 | C1 | 30.2° | 85.0° |
| C3 | C2 | N1 | S2 | 126.4° | 95.3° |
| C3 | C2 | H1 | H2 | 117.6° | 120.0° |
| C2 | C3 | H3 | H4 | 118.5° | 120.0° |
| C2 | C3 | S1 | H15 | 180.0° | 180.0° |
| C7 | C9 | C10 | H9 | 180.0° | 179.4° |
| C9 | C7 | C6 | C5 | 1.1° | 0.6° |
| C7 | C9 | C10 | C4 | 1.3° | 0.6° |
| C9 | C7 | C6 | H5 | 178.9° | 179.4° |
| C9 | C7 | C8 | H6 | 34.1° | 180.0° |
| C7 | C9 | C10 | H10 | 178.8° | 179.5° |
| C9 | C7 | C8 | O3 | 145.9° | 0.0° |
| C6 | C7 | C9 | C10 | 0.2° | 0.8° |
| C7 | C6 | C5 | H5 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 0.5° | 0.0° |
| C6 | C7 | C8 | H6 | 145.3° | 0.7° |
| C6 | C7 | C9 | H9 | 179.7° | 179.8° |
| C7 | C6 | C5 | H14 | 179.5° | 180.0° |
| C6 | C7 | C8 | O3 | 34.8° | 179.2° |
| C9 | C10 | C4 | H10 | 180.0° | 179.9° |
| C9 | C10 | C4 | C5 | 1.9° | 0.1° |
| C9 | C10 | C4 | S2 | 179.6° | 179.7° |
| C2 | N1 | S2 | C4 | 27.4° | 89.7° |
| C2 | N1 | C1 | S2 | 157.0° | 179.7° |
| C2 | N1 | S2 | O1 | 143.0° | 23.9° |
| C2 | N1 | S2 | O2 | 88.9° | 156.7° |
| N1 | C2 | H1 | H2 | 117.6° | 120.0° |
| N1 | C2 | C3 | H3 | 149.0° | 60.0° |
| N1 | C2 | C3 | H4 | 30.0° | 60.0° |
| C2 | N1 | C1 | H11 | 180.0° | 90.3° |
| C2 | N1 | C1 | H12 | 60.0° | 29.7° |
| C2 | N1 | C1 | H13 | 60.0° | 149.7° |
| C6 | C5 | C4 | C10 | 1.0° | 0.2° |
| C6 | C5 | C4 | H14 | 180.0° | 179.9° |
| C6 | C5 | C4 | S2 | 178.7° | 180.0° |
| C10 | C4 | C5 | S2 | 177.7° | 179.8° |
| C10 | C4 | S2 | N1 | 87.1° | 89.7° |
| C10 | C4 | S2 | O1 | 29.0° | 156.7° |
| C10 | C4 | S2 | O2 | 157.2° | 23.8° |
| C4 | C10 | C9 | H9 | 178.8° | 180.0° |
| C10 | C4 | C5 | H14 | 179.0° | 179.7° |
| C5 | C4 | S2 | N1 | 95.2° | 90.0° |
| C5 | C4 | S2 | O1 | 148.7° | 23.6° |
| C5 | C4 | S2 | O2 | 20.5° | 156.4° |
| C4 | C5 | C6 | H5 | 179.5° | 179.9° |
| C5 | C4 | C10 | H10 | 178.1° | 180.0° |
| C4 | S2 | N1 | C1 | 128.5° | 90.0° |
| C4 | S2 | N1 | O1 | 115.6° | 113.6° |
| C4 | S2 | N1 | O2 | 116.2° | 113.5° |
| C4 | S2 | O1 | O2 | 121.1° | 122.9° |
| S2 | C4 | C10 | H10 | 0.4° | 0.2° |
| S2 | C4 | C5 | H14 | 1.3° | 0.1° |
| C1 | N1 | S2 | O1 | 12.9° | 156.4° |
| C1 | N1 | S2 | O2 | 115.2° | 23.6° |
| C1 | N1 | C2 | H1 | 150.9° | 154.9° |
| C1 | N1 | C2 | H2 | 90.6° | 35.0° |
| N1 | C1 | H11 | H12 | 120.0° | 120.0° |
| N1 | C1 | H11 | H13 | 120.0° | 120.0° |
| N1 | C1 | H12 | H13 | 120.0° | 120.0° |
| N1 | S2 | O1 | O2 | 120.6° | 122.9° |
| S2 | N1 | C2 | H1 | 5.7° | 24.8° |
| S2 | N1 | C2 | H2 | 112.8° | 144.7° |
| S2 | N1 | C1 | H11 | 23.0° | 90.0° |
| S2 | N1 | C1 | H12 | 143.0° | 150.0° |
| S2 | N1 | C1 | H13 | 97.0° | 30.0° |
| H1 | C2 | C3 | H3 | 90.2° | 180.0° |
| H1 | C2 | C3 | H4 | 150.8° | 60.0° |
| H2 | C2 | C3 | H3 | 28.3° | 60.0° |
| H2 | C2 | C3 | H4 | 90.7° | 180.0° |
| H3 | C3 | S1 | H15 | 59.5° | 60.0° |
| H4 | C3 | S1 | H15 | 59.5° | 60.0° |
| H5 | C6 | C5 | H14 | 0.5° | 0.0° |
| H9 | C9 | C10 | H10 | 1.2° | 0.1° |
| H11 | C1 | H12 | H13 | 120.0° | 120.0° |
