OQ9
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 | |
| C4 | N1 | sing | 1.35Å | 1.35Å | |
| C4 | C5 | sing | 1.48Å | 1.50Å | |
| N1 | C2 | sing | 1.46Å | 1.47Å | |
| C6 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.40Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.47Å | 1.47Å | |
| C3 | S1 | sing | 1.81Å | 1.81Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C9 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.08Å | 1.08Å | |
| C6 | 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 | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| S1 | H15 | sing | 1.34Å | 1.30Å | |
| C9 | O2 | doub | 1.21Å | 30.36Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C4 | N1 | 121.6° | 120.0° |
| O1 | C4 | C5 | 118.4° | 120.0° |
| C1 | N1 | C4 | 118.2° | 120.0° |
| C1 | N1 | C2 | 115.9° | 120.0° |
| N1 | C1 | H11 | 109.5° | 109.5° |
| N1 | C1 | H12 | 109.5° | 109.4° |
| N1 | C1 | H13 | 109.4° | 109.5° |
| N1 | C4 | C5 | 120.0° | 120.0° |
| C4 | N1 | C2 | 125.9° | 120.0° |
| C4 | C5 | C6 | 122.4° | 119.9° |
| C4 | C5 | C11 | 118.7° | 120.0° |
| N1 | C2 | C3 | 113.3° | 109.5° |
| N1 | C2 | H1 | 108.5° | 109.5° |
| N1 | C2 | H2 | 108.5° | 109.5° |
| C5 | C6 | C7 | 120.4° | 119.9° |
| C6 | C5 | C11 | 118.9° | 120.1° |
| C5 | C6 | H10 | 119.8° | 120.0° |
| C6 | C7 | C8 | 120.4° | 120.0° |
| C6 | C7 | H9 | 119.8° | 120.0° |
| C7 | C6 | H10 | 119.8° | 120.0° |
| C5 | C11 | C10 | 120.7° | 120.1° |
| C5 | C11 | H14 | 119.6° | 120.0° |
| C7 | C8 | C10 | 119.3° | 120.0° |
| C7 | C8 | C9 | 120.1° | 120.0° |
| C8 | C7 | H9 | 119.8° | 120.1° |
| C2 | C3 | S1 | 113.5° | 109.5° |
| C3 | C2 | H1 | 108.5° | 109.4° |
| C3 | C2 | H2 | 108.5° | 109.5° |
| C2 | C3 | H7 | 108.5° | 109.5° |
| C2 | C3 | H8 | 108.4° | 109.4° |
| C11 | C10 | C8 | 120.2° | 120.0° |
| C11 | C10 | H6 | 119.9° | 120.0° |
| C10 | C11 | H14 | 119.7° | 120.0° |
| C10 | C8 | C9 | 120.6° | 120.0° |
| C8 | C10 | H6 | 119.9° | 120.0° |
| C8 | C9 | H3 | 162.3° | 120.0° |
| C8 | C9 | O2 | 35.3° | 120.0° |
| S1 | C3 | H7 | 108.4° | 109.5° |
| S1 | C3 | H8 | 108.5° | 109.4° |
| C3 | S1 | H15 | 102.0° | 103.0° |
| H1 | C2 | H2 | 109.5° | 109.4° |
| H3 | C9 | O2 | 162.4° | 120.0° |
| H7 | C3 | H8 | 109.5° | 109.5° |
| H11 | C1 | H12 | 109.5° | 109.5° |
| H11 | C1 | H13 | 109.5° | 109.5° |
| H12 | C1 | H13 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C4 | N1 | C1 | 4.5° | 174.6° |
| O1 | C4 | N1 | C5 | 179.5° | 179.9° |
| O1 | C4 | N1 | C2 | 173.8° | 5.4° |
| O1 | C4 | C5 | C6 | 120.2° | 149.2° |
| O1 | C4 | C5 | C11 | 59.6° | 30.5° |
| C1 | N1 | C4 | C2 | 178.3° | 180.0° |
| C1 | N1 | C4 | C5 | 176.0° | 5.3° |
| C1 | N1 | C2 | C3 | 77.2° | 90.0° |
| C1 | N1 | C2 | H1 | 43.4° | 150.0° |
| C1 | N1 | C2 | H2 | 162.3° | 30.0° |
| 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 | C4 | C5 | C6 | 60.2° | 30.8° |
| N1 | C4 | C5 | C11 | 120.0° | 149.5° |
| C4 | N1 | C2 | C3 | 101.1° | 90.0° |
| C4 | N1 | C2 | H1 | 138.3° | 30.0° |
| C4 | N1 | C2 | H2 | 19.4° | 150.0° |
| C4 | N1 | C1 | H11 | 180.0° | 92.1° |
| C4 | N1 | C1 | H12 | 60.0° | 147.9° |
| C4 | N1 | C1 | H13 | 60.0° | 28.0° |
| C5 | C4 | N1 | C2 | 5.8° | 174.7° |
| C4 | C5 | C6 | C11 | 179.8° | 179.7° |
| C4 | C5 | C6 | C7 | 179.7° | 180.0° |
| C4 | C5 | C11 | C10 | 179.7° | 179.7° |
| C4 | C5 | C6 | H10 | 0.2° | 0.3° |
| C4 | C5 | C11 | H14 | 0.3° | 0.0° |
| N1 | C2 | C3 | H1 | 120.5° | 120.0° |
| N1 | C2 | C3 | H2 | 120.6° | 120.1° |
| N1 | C2 | C3 | S1 | 75.9° | 180.0° |
| N1 | C2 | H1 | H2 | 118.3° | 120.0° |
| N1 | C2 | C3 | H7 | 44.7° | 60.0° |
| N1 | C2 | C3 | H8 | 163.5° | 60.1° |
| C2 | N1 | C1 | H11 | 1.6° | 87.9° |
| C2 | N1 | C1 | H12 | 118.4° | 32.1° |
| C2 | N1 | C1 | H13 | 121.6° | 152.0° |
| C5 | C6 | C7 | H10 | 180.0° | 179.7° |
| C5 | C6 | C7 | C8 | 0.5° | 0.0° |
| C6 | C5 | C11 | C10 | 0.5° | 0.6° |
| C5 | C6 | C7 | H9 | 179.5° | 180.0° |
| C6 | C5 | C11 | H14 | 179.5° | 179.7° |
| C7 | C6 | C5 | C11 | 0.0° | 0.3° |
| C6 | C7 | C8 | H9 | 180.0° | 180.0° |
| C6 | C7 | C8 | C10 | 0.4° | 0.0° |
| C6 | C7 | C8 | C9 | 179.8° | 180.0° |
| C5 | C11 | C10 | H14 | 180.0° | 179.8° |
| C5 | C11 | C10 | C8 | 0.6° | 0.6° |
| C5 | C11 | C10 | H6 | 179.5° | 179.8° |
| C11 | C5 | C6 | H10 | 180.0° | 180.0° |
| C7 | C8 | C10 | C11 | 0.1° | 0.3° |
| C7 | C8 | C10 | C9 | 179.8° | 179.9° |
| C7 | C8 | C9 | H3 | 123.8° | 0.0° |
| C7 | C8 | C10 | H6 | 179.9° | 180.0° |
| C8 | C7 | C6 | H10 | 179.5° | 179.7° |
| C7 | C8 | C9 | O2 | 56.2° | 179.9° |
| C2 | C3 | S1 | H7 | 120.6° | 120.0° |
| C2 | C3 | S1 | H8 | 120.6° | 119.9° |
| C3 | C2 | H1 | H2 | 118.3° | 120.0° |
| C2 | C3 | H7 | H8 | 118.2° | 120.0° |
| C2 | C3 | S1 | H15 | 180.0° | 179.9° |
| C11 | C10 | C8 | H6 | 180.0° | 179.6° |
| C11 | C10 | C8 | C9 | 179.7° | 179.7° |
| C10 | C8 | C9 | H3 | 55.9° | 180.0° |
| C10 | C8 | C7 | H9 | 179.6° | 180.0° |
| C8 | C10 | C11 | H14 | 179.4° | 179.7° |
| C10 | C8 | C9 | O2 | 124.1° | 0.0° |
| C8 | C9 | H3 | O2 | 180.0° | 180.0° |
| C9 | C8 | C10 | H6 | 0.3° | 0.1° |
| C9 | C8 | C7 | H9 | 0.2° | 0.0° |
| S1 | C3 | C2 | H1 | 163.6° | 60.0° |
| S1 | C3 | C2 | H2 | 44.7° | 60.0° |
| S1 | C3 | H7 | H8 | 118.2° | 120.0° |
| H1 | C2 | C3 | H7 | 75.8° | 60.0° |
| H1 | C2 | C3 | H8 | 43.0° | 179.9° |
| H2 | C2 | C3 | H7 | 165.3° | 180.0° |
| H2 | C2 | C3 | H8 | 75.9° | 60.0° |
| H6 | C10 | C11 | H14 | 0.5° | 0.0° |
| H7 | C3 | S1 | H15 | 59.4° | 60.0° |
| H8 | C3 | S1 | H15 | 59.4° | 60.0° |
| H9 | C7 | C6 | H10 | 0.5° | 0.3° |
| H11 | C1 | H12 | H13 | 120.0° | 120.0° |
