QL9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C4 | doub | 1.21Å | 1.23Å | |
| C1 | N1 | sing | 1.47Å | 1.46Å | |
| C4 | N1 | sing | 1.35Å | 1.35Å | |
| C4 | C5 | sing | 1.48Å | 1.50Å | |
| N1 | C2 | sing | 1.47Å | 1.47Å | |
| C11 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| BR1 | C10 | sing | 1.89Å | 1.90Å | |
| C10 | C8 | doub | 1.40Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.47Å | 1.48Å | |
| C3 | S1 | sing | 1.81Å | 1.81Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.08Å | 1.08Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| S1 | H14 | sing | 1.35Å | 1.30Å | |
| C9 | O2 | doub | 1.21Å | 1.42Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C4 | N1 | 121.5° | 120.0° |
| O1 | C4 | C5 | 118.9° | 120.0° |
| C1 | N1 | C4 | 118.9° | 120.0° |
| C1 | N1 | C2 | 116.1° | 120.0° |
| N1 | C1 | H1 | 109.5° | 109.5° |
| N1 | C1 | H2 | 109.5° | 109.5° |
| N1 | C1 | H3 | 109.5° | 109.5° |
| N1 | C4 | C5 | 119.6° | 120.0° |
| C4 | N1 | C2 | 125.0° | 120.0° |
| C4 | C5 | C11 | 123.6° | 119.9° |
| C4 | C5 | C6 | 117.3° | 120.0° |
| N1 | C2 | C3 | 113.5° | 109.5° |
| N1 | C2 | H5 | 108.4° | 109.5° |
| N1 | C2 | H6 | 108.5° | 109.5° |
| C5 | C11 | C10 | 120.1° | 120.0° |
| C11 | C5 | C6 | 119.1° | 120.1° |
| C5 | C11 | H4 | 120.0° | 120.0° |
| C11 | C10 | BR1 | 118.4° | 120.0° |
| C11 | C10 | C8 | 121.2° | 119.9° |
| C10 | C11 | H4 | 120.0° | 120.0° |
| C5 | C6 | C7 | 120.9° | 120.1° |
| C5 | C6 | H9 | 119.6° | 120.0° |
| BR1 | C10 | C8 | 120.4° | 120.0° |
| C10 | C8 | C7 | 118.5° | 119.9° |
| C10 | C8 | C9 | 121.3° | 120.0° |
| C2 | C3 | S1 | 113.1° | 109.5° |
| C3 | C2 | H5 | 108.5° | 109.5° |
| C3 | C2 | H6 | 108.5° | 109.5° |
| C2 | C3 | H7 | 108.5° | 109.5° |
| C2 | C3 | H8 | 108.5° | 109.5° |
| C6 | C7 | C8 | 120.3° | 119.9° |
| C7 | C6 | H9 | 119.6° | 119.9° |
| C6 | C7 | H10 | 119.9° | 120.0° |
| C7 | C8 | C9 | 120.2° | 120.0° |
| C8 | C7 | H10 | 119.8° | 120.0° |
| C8 | C9 | H11 | 121.2° | 120.0° |
| C8 | C9 | O2 | 117.6° | 120.0° |
| S1 | C3 | H7 | 108.6° | 109.5° |
| S1 | C3 | H8 | 108.6° | 109.5° |
| C3 | S1 | H14 | 102.0° | 103.0° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H5 | C2 | H6 | 109.5° | 109.4° |
| H7 | C3 | H8 | 109.5° | 109.5° |
| H11 | C9 | O2 | 121.2° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C4 | N1 | C1 | 3.7° | 175.7° |
| O1 | C4 | N1 | C5 | 177.8° | 180.0° |
| O1 | C4 | N1 | C2 | 174.8° | 4.2° |
| O1 | C4 | C5 | C11 | 118.6° | 41.7° |
| O1 | C4 | C5 | C6 | 59.5° | 138.4° |
| C1 | N1 | C4 | C2 | 178.5° | 179.9° |
| C1 | N1 | C4 | C5 | 178.5° | 4.3° |
| C1 | N1 | C2 | C3 | 73.8° | 90.0° |
| 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 | H5 | 46.8° | 30.1° |
| C1 | N1 | C2 | H6 | 165.5° | 150.0° |
| N1 | C4 | C5 | C11 | 63.6° | 138.3° |
| N1 | C4 | C5 | C6 | 118.3° | 41.6° |
| C4 | N1 | C2 | C3 | 104.7° | 90.0° |
| C4 | N1 | C1 | H1 | 180.0° | 84.9° |
| C4 | N1 | C1 | H2 | 60.0° | 155.2° |
| C4 | N1 | C1 | H3 | 60.0° | 35.2° |
| C4 | N1 | C2 | H5 | 134.7° | 150.0° |
| C4 | N1 | C2 | H6 | 15.9° | 30.0° |
| C5 | C4 | N1 | C2 | 3.0° | 175.8° |
| C4 | C5 | C11 | C6 | 178.1° | 179.9° |
| C4 | C5 | C11 | C10 | 179.7° | 180.0° |
| C4 | C5 | C6 | C7 | 179.5° | 180.0° |
| C4 | C5 | C11 | H4 | 0.4° | 0.1° |
| C4 | C5 | C6 | H9 | 0.5° | 0.1° |
| N1 | C2 | C3 | H5 | 120.6° | 120.0° |
| N1 | C2 | C3 | H6 | 120.6° | 120.0° |
| N1 | C2 | C3 | S1 | 75.2° | 180.0° |
| C2 | N1 | C1 | H1 | 1.4° | 95.1° |
| C2 | N1 | C1 | H2 | 118.6° | 24.9° |
| C2 | N1 | C1 | H3 | 121.4° | 144.9° |
| N1 | C2 | H5 | H6 | 118.1° | 120.0° |
| N1 | C2 | C3 | H7 | 45.3° | 60.0° |
| N1 | C2 | C3 | H8 | 164.3° | 60.0° |
| C5 | C11 | C10 | H4 | 180.0° | 179.9° |
| C5 | C11 | C10 | BR1 | 179.6° | 179.8° |
| C5 | C11 | C10 | C8 | 0.1° | 0.1° |
| C11 | C5 | C6 | C7 | 2.3° | 0.1° |
| C11 | C5 | C6 | H9 | 177.6° | 180.0° |
| C10 | C11 | C5 | C6 | 1.6° | 0.1° |
| C11 | C10 | BR1 | C8 | 179.7° | 179.7° |
| C11 | C10 | C8 | C7 | 0.7° | 0.0° |
| C11 | C10 | C8 | C9 | 179.8° | 179.9° |
| C5 | C6 | C7 | H9 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 1.6° | 0.0° |
| C6 | C5 | C11 | H4 | 178.4° | 180.0° |
| C5 | C6 | C7 | H10 | 178.4° | 180.0° |
| BR1 | C10 | C8 | C7 | 179.6° | 179.7° |
| BR1 | C10 | C8 | C9 | 0.4° | 0.2° |
| BR1 | C10 | C11 | H4 | 0.3° | 0.3° |
| C10 | C8 | C7 | C6 | 0.1° | 0.0° |
| C10 | C8 | C7 | C9 | 179.2° | 180.0° |
| C8 | C10 | C11 | H4 | 179.9° | 180.0° |
| C10 | C8 | C7 | H10 | 179.9° | 180.0° |
| C10 | C8 | C9 | H11 | 12.4° | 180.0° |
| C10 | C8 | C9 | O2 | 167.5° | 0.0° |
| C2 | C3 | S1 | H7 | 120.5° | 120.0° |
| C2 | C3 | S1 | H8 | 120.5° | 120.0° |
| C3 | C2 | H5 | H6 | 118.2° | 120.0° |
| C2 | C3 | H7 | H8 | 118.3° | 120.0° |
| C2 | C3 | S1 | H14 | 180.0° | 180.0° |
| C6 | C7 | C8 | H10 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 179.1° | 180.0° |
| C8 | C7 | C6 | H9 | 178.4° | 180.0° |
| C7 | C8 | C9 | H11 | 166.7° | 0.1° |
| C7 | C8 | C9 | O2 | 13.3° | 180.0° |
| C9 | C8 | C7 | H10 | 0.9° | 0.1° |
| C8 | C9 | H11 | O2 | 180.0° | 179.9° |
| S1 | C3 | C2 | H5 | 164.2° | 60.0° |
| S1 | C3 | C2 | H6 | 45.4° | 60.0° |
| S1 | C3 | H7 | H8 | 118.4° | 120.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H5 | C2 | C3 | H7 | 75.3° | 60.0° |
| H5 | C2 | C3 | H8 | 43.7° | 180.0° |
| H6 | C2 | C3 | H7 | 165.9° | 180.0° |
| H6 | C2 | C3 | H8 | 75.1° | 60.0° |
| H7 | C3 | S1 | H14 | 59.5° | 60.0° |
| H8 | C3 | S1 | H14 | 59.5° | 60.0° |
| H9 | C6 | C7 | H10 | 1.6° | 0.0° |
