QL0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C4 | doub | 1.22Å | 1.23Å | |
| C1 | N1 | sing | 1.47Å | 1.46Å | |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | N1 | sing | 1.35Å | 1.35Å | |
| C4 | C5 | sing | 1.48Å | 1.50Å | |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | C2 | sing | 1.46Å | 1.47Å | |
| C5 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C8 | C9 | doub | 1.40Å | 1.40Å | Aromatic |
| C11 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.47Å | 1.46Å | |
| C3 | S1 | sing | 1.81Å | 1.81Å | |
| C10 | O2 | doub | 1.21Å | 1.43Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| S1 | H14 | sing | 1.34Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C4 | N1 | 122.2° | 120.0° |
| O1 | C4 | C5 | 119.2° | 120.0° |
| C1 | N1 | C4 | 119.7° | 120.0° |
| C1 | N1 | C2 | 116.4° | 120.0° |
| N1 | C1 | H1 | 109.5° | 109.5° |
| N1 | C1 | H2 | 109.5° | 109.5° |
| N1 | C1 | H3 | 109.5° | 109.5° |
| C7 | C6 | C5 | 120.0° | 120.2° |
| C6 | C7 | C8 | 120.3° | 120.3° |
| C7 | C6 | H6 | 120.0° | 119.9° |
| C6 | C7 | H7 | 119.8° | 119.8° |
| C6 | C5 | C4 | 120.5° | 120.1° |
| C6 | C5 | C11 | 119.5° | 119.9° |
| C5 | C6 | H6 | 120.0° | 119.8° |
| N1 | C4 | C5 | 118.6° | 120.0° |
| C4 | N1 | C2 | 123.9° | 120.0° |
| C4 | C5 | C11 | 120.0° | 120.0° |
| C7 | C8 | C9 | 120.2° | 120.2° |
| C8 | C7 | H7 | 119.8° | 119.8° |
| C7 | C8 | H8 | 119.9° | 120.0° |
| N1 | C2 | C3 | 113.3° | 109.5° |
| N1 | C2 | H4 | 108.5° | 109.5° |
| N1 | C2 | H5 | 108.5° | 109.4° |
| C5 | C11 | C9 | 120.7° | 119.7° |
| C5 | C11 | H11 | 119.7° | 120.2° |
| C2 | C3 | S1 | 112.4° | 109.5° |
| C3 | C2 | H4 | 108.5° | 109.5° |
| C3 | C2 | H5 | 108.5° | 109.5° |
| C2 | C3 | H12 | 108.7° | 109.5° |
| C2 | C3 | H13 | 108.7° | 109.5° |
| C8 | C9 | C11 | 119.2° | 119.8° |
| C8 | C9 | C10 | 121.2° | 120.1° |
| C9 | C8 | H8 | 119.9° | 119.9° |
| C11 | C9 | C10 | 119.6° | 120.1° |
| C9 | C11 | H11 | 119.7° | 120.2° |
| C9 | C10 | O2 | 117.0° | 120.0° |
| C9 | C10 | H9 | 121.5° | 120.0° |
| S1 | C3 | H12 | 108.7° | 109.4° |
| S1 | C3 | H13 | 108.7° | 109.5° |
| C3 | S1 | H14 | 102.0° | 103.0° |
| O2 | C10 | H9 | 121.5° | 120.0° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.4° | 109.4° |
| H4 | C2 | H5 | 109.5° | 109.4° |
| H12 | C3 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C4 | N1 | C1 | 5.0° | 175.8° |
| O1 | C4 | C5 | C6 | 95.6° | 41.4° |
| O1 | C4 | N1 | C5 | 178.5° | 180.0° |
| O1 | C4 | N1 | C2 | 176.9° | 4.2° |
| O1 | C4 | C5 | C11 | 82.5° | 138.3° |
| C1 | N1 | C4 | C2 | 178.0° | 179.9° |
| C1 | N1 | C4 | C5 | 173.5° | 4.3° |
| C1 | N1 | C2 | C3 | 64.3° | 89.9° |
| N1 | C1 | H1 | H2 | 120.0° | 120.0° |
| N1 | C1 | H1 | H3 | 120.0° | 120.0° |
| N1 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | N1 | C2 | H4 | 56.3° | 30.1° |
| C1 | N1 | C2 | H5 | 175.2° | 150.0° |
| C7 | C6 | C5 | H6 | 180.0° | 179.9° |
| C7 | C6 | C5 | C4 | 179.5° | 179.7° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C7 | C6 | C5 | C11 | 1.3° | 0.0° |
| C6 | C7 | C8 | C9 | 1.4° | 0.0° |
| C6 | C7 | C8 | H8 | 178.6° | 180.0° |
| C6 | C5 | C4 | N1 | 82.9° | 138.6° |
| C6 | C5 | C4 | C11 | 178.1° | 179.7° |
| C5 | C6 | C7 | C8 | 0.0° | 0.0° |
| C6 | C5 | C11 | C9 | 1.3° | 0.1° |
| C5 | C6 | C7 | H7 | 180.0° | 180.0° |
| C6 | C5 | C11 | H11 | 178.7° | 180.0° |
| N1 | C4 | C5 | C11 | 98.9° | 41.7° |
| C4 | N1 | C2 | C3 | 117.6° | 90.0° |
| C4 | N1 | C1 | H1 | 180.0° | 84.8° |
| C4 | N1 | C1 | H2 | 60.0° | 155.2° |
| C4 | N1 | C1 | H3 | 60.0° | 35.2° |
| C4 | N1 | C2 | H4 | 121.8° | 150.0° |
| C4 | N1 | C2 | H5 | 2.9° | 30.1° |
| C5 | C4 | N1 | C2 | 4.5° | 175.8° |
| C4 | C5 | C11 | C9 | 179.5° | 179.7° |
| C4 | C5 | C6 | H6 | 0.5° | 0.3° |
| C4 | C5 | C11 | H11 | 0.5° | 0.3° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C11 | 1.4° | 0.0° |
| C7 | C8 | C9 | C10 | 179.8° | 179.9° |
| C8 | C7 | C6 | H6 | 180.0° | 179.9° |
| N1 | C2 | C3 | H4 | 120.6° | 120.0° |
| N1 | C2 | C3 | H5 | 120.6° | 120.0° |
| N1 | C2 | C3 | S1 | 75.2° | 180.0° |
| C2 | N1 | C1 | H1 | 1.8° | 95.2° |
| C2 | N1 | C1 | H2 | 121.8° | 24.9° |
| C2 | N1 | C1 | H3 | 118.2° | 144.8° |
| N1 | C2 | H4 | H5 | 118.2° | 119.9° |
| N1 | C2 | C3 | H12 | 45.3° | 60.0° |
| N1 | C2 | C3 | H13 | 164.4° | 60.0° |
| C5 | C11 | C9 | C8 | 0.0° | 0.0° |
| C5 | C11 | C9 | H11 | 180.0° | 179.9° |
| C5 | C11 | C9 | C10 | 178.4° | 179.9° |
| C11 | C5 | C6 | H6 | 178.6° | 180.0° |
| C2 | C3 | S1 | H12 | 120.4° | 120.0° |
| C2 | C3 | S1 | H13 | 120.4° | 120.0° |
| C3 | C2 | H4 | H5 | 118.3° | 120.1° |
| C2 | C3 | H12 | H13 | 118.7° | 120.0° |
| C2 | C3 | S1 | H14 | 180.0° | 180.0° |
| C8 | C9 | C11 | C10 | 178.4° | 179.9° |
| C8 | C9 | C10 | O2 | 0.2° | 0.1° |
| C9 | C8 | C7 | H7 | 178.6° | 180.0° |
| C8 | C9 | C10 | H9 | 179.8° | 179.9° |
| C8 | C9 | C11 | H11 | 180.0° | 180.0° |
| C11 | C9 | C10 | O2 | 178.2° | 180.0° |
| C11 | C9 | C8 | H8 | 178.6° | 180.0° |
| C11 | C9 | C10 | H9 | 1.8° | 0.0° |
| C9 | C10 | O2 | H9 | 180.0° | 179.9° |
| C10 | C9 | C8 | H8 | 0.3° | 0.1° |
| C10 | C9 | C11 | H11 | 1.6° | 0.1° |
| S1 | C3 | C2 | H4 | 164.3° | 60.0° |
| S1 | C3 | C2 | H5 | 45.4° | 60.0° |
| S1 | C3 | H12 | H13 | 118.7° | 120.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | C2 | C3 | H12 | 75.3° | 60.0° |
| H4 | C2 | C3 | H13 | 43.8° | 180.0° |
| H5 | C2 | C3 | H12 | 165.8° | 180.0° |
| H5 | C2 | C3 | H13 | 75.0° | 60.0° |
| H6 | C6 | C7 | H7 | 0.0° | 0.1° |
| H7 | C7 | C8 | H8 | 1.4° | 0.0° |
| H12 | C3 | S1 | H14 | 59.5° | 60.0° |
| H13 | C3 | S1 | H14 | 59.6° | 60.0° |
