OQ3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR1 | C7 | sing | 1.89Å | 1.90Å | |
| O1 | C4 | doub | 1.22Å | 1.23Å | |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | N1 | sing | 1.47Å | 1.46Å | |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | N1 | sing | 1.35Å | 1.35Å | |
| C4 | C5 | sing | 1.48Å | 1.51Å | |
| N1 | C2 | sing | 1.46Å | 1.47Å | |
| C5 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| 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 | 1.21Å | |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| S1 | H12 | sing | 1.34Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR1 | C7 | C6 | 120.1° | 119.8° |
| BR1 | C7 | C8 | 119.1° | 119.8° |
| O1 | C4 | N1 | 121.5° | 120.0° |
| O1 | C4 | C5 | 119.3° | 120.0° |
| C7 | C6 | C5 | 119.9° | 120.1° |
| C6 | C7 | C8 | 120.8° | 120.4° |
| C7 | C6 | H1 | 120.1° | 120.0° |
| C6 | C5 | C4 | 121.4° | 120.0° |
| C6 | C5 | C11 | 119.1° | 119.9° |
| C5 | C6 | H1 | 120.0° | 119.9° |
| C1 | N1 | C4 | 120.2° | 119.9° |
| C1 | N1 | C2 | 116.5° | 120.0° |
| N1 | C1 | H7 | 109.5° | 109.5° |
| N1 | C1 | H8 | 109.5° | 109.4° |
| N1 | C1 | H9 | 109.5° | 109.5° |
| C7 | C8 | C9 | 119.9° | 120.1° |
| C7 | C8 | H3 | 120.0° | 120.0° |
| N1 | C4 | C5 | 119.2° | 120.0° |
| C4 | N1 | C2 | 123.3° | 120.0° |
| C4 | C5 | C11 | 119.5° | 120.0° |
| N1 | C2 | C3 | 112.9° | 109.5° |
| N1 | C2 | H10 | 108.6° | 109.5° |
| N1 | C2 | H11 | 108.6° | 109.5° |
| C5 | C11 | C9 | 121.0° | 119.7° |
| C5 | C11 | H2 | 119.5° | 120.2° |
| C8 | C9 | C11 | 119.2° | 119.8° |
| C8 | C9 | C10 | 120.2° | 120.1° |
| C9 | C8 | H3 | 120.0° | 119.9° |
| C2 | C3 | S1 | 114.0° | 109.5° |
| C2 | C3 | H5 | 108.3° | 109.5° |
| C2 | C3 | H6 | 108.3° | 109.5° |
| C3 | C2 | H10 | 108.6° | 109.5° |
| C3 | C2 | H11 | 108.6° | 109.5° |
| C11 | C9 | C10 | 120.5° | 120.1° |
| C9 | C11 | H2 | 119.5° | 120.1° |
| C9 | C10 | O2 | 125.4° | 120.0° |
| C9 | C10 | H4 | 117.3° | 120.0° |
| S1 | C3 | H5 | 108.3° | 109.4° |
| S1 | C3 | H6 | 108.3° | 109.5° |
| C3 | S1 | H12 | 102.0° | 103.0° |
| O2 | C10 | H4 | 117.3° | 120.0° |
| H5 | C3 | H6 | 109.4° | 109.5° |
| H7 | C1 | H8 | 109.5° | 109.5° |
| H7 | C1 | H9 | 109.4° | 109.5° |
| H8 | C1 | H9 | 109.5° | 109.4° |
| H10 | C2 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR1 | C7 | C6 | C8 | 179.2° | 180.0° |
| BR1 | C7 | C6 | C5 | 179.9° | 180.0° |
| BR1 | C7 | C8 | C9 | 179.6° | 179.7° |
| BR1 | C7 | C6 | H1 | 0.1° | 0.0° |
| BR1 | C7 | C8 | H3 | 0.4° | 0.1° |
| O1 | C4 | C5 | C6 | 107.8° | 30.5° |
| O1 | C4 | N1 | C1 | 10.6° | 174.7° |
| O1 | C4 | N1 | C5 | 178.1° | 179.7° |
| O1 | C4 | N1 | C2 | 167.2° | 5.4° |
| O1 | C4 | C5 | C11 | 70.1° | 149.3° |
| C7 | C6 | C5 | H1 | 180.0° | 179.9° |
| C7 | C6 | C5 | C4 | 179.3° | 180.0° |
| C7 | C6 | C5 | C11 | 1.4° | 0.2° |
| C6 | C7 | C8 | C9 | 0.3° | 0.3° |
| C6 | C7 | C8 | H3 | 179.6° | 180.0° |
| C5 | C6 | C7 | C8 | 0.7° | 0.0° |
| C6 | C5 | C4 | N1 | 70.4° | 149.8° |
| C6 | C5 | C4 | C11 | 177.9° | 179.8° |
| C6 | C5 | C11 | C9 | 1.7° | 0.2° |
| C6 | C5 | C11 | H2 | 178.3° | 179.7° |
| C1 | N1 | C4 | C2 | 177.8° | 179.9° |
| C1 | N1 | C4 | C5 | 167.5° | 5.6° |
| C1 | N1 | C2 | C3 | 66.5° | 90.1° |
| N1 | C1 | H7 | H8 | 120.0° | 119.9° |
| N1 | C1 | H7 | H9 | 120.0° | 120.1° |
| N1 | C1 | H8 | H9 | 120.0° | 120.0° |
| C1 | N1 | C2 | H10 | 54.0° | 29.9° |
| C1 | N1 | C2 | H11 | 173.0° | 149.9° |
| C7 | C8 | C9 | H3 | 180.0° | 179.8° |
| C7 | C8 | C9 | C11 | 0.7° | 0.3° |
| C7 | C8 | C9 | C10 | 179.3° | 179.7° |
| C8 | C7 | C6 | H1 | 179.3° | 179.9° |
| N1 | C4 | C5 | C11 | 111.8° | 30.4° |
| C4 | N1 | C2 | C3 | 111.4° | 90.0° |
| C4 | N1 | C1 | H7 | 180.0° | 92.1° |
| C4 | N1 | C1 | H8 | 60.0° | 147.9° |
| C4 | N1 | C1 | H9 | 60.0° | 28.0° |
| C4 | N1 | C2 | H10 | 128.1° | 150.0° |
| C4 | N1 | C2 | H11 | 9.1° | 30.0° |
| C5 | C4 | N1 | C2 | 14.7° | 174.3° |
| C4 | C5 | C11 | C9 | 179.7° | 180.0° |
| C4 | C5 | C6 | H1 | 0.8° | 0.1° |
| C4 | C5 | C11 | H2 | 0.4° | 0.1° |
| N1 | C2 | C3 | H10 | 120.5° | 120.0° |
| N1 | C2 | C3 | H11 | 120.5° | 120.0° |
| N1 | C2 | C3 | S1 | 72.4° | 180.0° |
| N1 | C2 | C3 | H5 | 48.3° | 60.0° |
| N1 | C2 | C3 | H6 | 166.9° | 60.0° |
| C2 | N1 | C1 | H7 | 2.1° | 87.8° |
| C2 | N1 | C1 | H8 | 117.9° | 32.2° |
| C2 | N1 | C1 | H9 | 122.1° | 152.1° |
| N1 | C2 | H10 | H11 | 118.4° | 120.0° |
| C5 | C11 | C9 | C8 | 1.4° | 0.0° |
| C5 | C11 | C9 | H2 | 180.0° | 180.0° |
| C5 | C11 | C9 | C10 | 180.0° | 180.0° |
| C11 | C5 | C6 | H1 | 178.7° | 179.7° |
| C8 | C9 | C11 | C10 | 178.6° | 180.0° |
| C8 | C9 | C10 | O2 | 174.9° | 0.0° |
| C8 | C9 | C11 | H2 | 178.6° | 180.0° |
| C8 | C9 | C10 | H4 | 5.1° | 180.0° |
| C2 | C3 | S1 | H5 | 120.7° | 120.0° |
| C2 | C3 | S1 | H6 | 120.7° | 120.0° |
| C2 | C3 | H5 | H6 | 117.9° | 120.0° |
| C3 | C2 | H10 | H11 | 118.4° | 120.0° |
| C2 | C3 | S1 | H12 | 180.0° | 180.0° |
| C11 | C9 | C10 | O2 | 6.5° | 180.0° |
| C11 | C9 | C8 | H3 | 179.3° | 179.9° |
| C11 | C9 | C10 | H4 | 173.5° | 0.0° |
| C9 | C10 | O2 | H4 | 180.0° | 180.0° |
| C10 | C9 | C11 | H2 | 0.0° | 0.0° |
| C10 | C9 | C8 | H3 | 0.7° | 0.1° |
| S1 | C3 | H5 | H6 | 117.9° | 120.0° |
| S1 | C3 | C2 | H10 | 167.1° | 60.0° |
| S1 | C3 | C2 | H11 | 48.1° | 60.0° |
| H5 | C3 | C2 | H10 | 72.2° | 180.0° |
| H5 | C3 | C2 | H11 | 168.8° | 60.0° |
| H5 | C3 | S1 | H12 | 59.3° | 60.0° |
| H6 | C3 | C2 | H10 | 46.4° | 60.0° |
| H6 | C3 | C2 | H11 | 72.6° | 180.0° |
| H6 | C3 | S1 | H12 | 59.3° | 60.0° |
| H7 | C1 | H8 | H9 | 119.9° | 120.0° |
