A1AQU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S2 | C7 | doub | 1.60Å | 1.60Å | |
| C7 | N2 | sing | 1.35Å | 1.43Å | |
| N2 | C6 | sing | 1.46Å | 1.39Å | |
| C8 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | C5 | sing | 1.38Å | 1.44Å | Aromatic |
| C9 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.51Å | 1.49Å | |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | N1 | sing | 1.40Å | 1.37Å | |
| C2 | C3 | doub | 1.39Å | 1.44Å | Aromatic |
| N1 | S1 | sing | 1.66Å | 1.62Å | |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | S1 | sing | 1.81Å | 1.71Å | |
| S1 | O2 | doub | 1.42Å | 1.45Å | |
| S1 | O1 | doub | 1.42Å | 1.44Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S2 | C7 | N2 | 128.3° | 120.0° |
| S2 | C7 | H10 | 115.9° | 120.0° |
| C7 | N2 | C6 | 122.4° | 120.0° |
| N2 | C7 | H10 | 115.9° | 120.0° |
| C7 | N2 | H9 | 118.8° | 120.0° |
| N2 | C6 | C5 | 108.8° | 109.4° |
| C6 | N2 | H9 | 118.8° | 120.0° |
| N2 | C6 | H7 | 109.6° | 109.5° |
| N2 | C6 | H8 | 109.7° | 109.5° |
| C9 | C8 | C5 | 120.7° | 120.0° |
| C8 | C9 | C2 | 118.2° | 120.0° |
| C9 | C8 | H11 | 119.7° | 120.0° |
| C8 | C9 | H12 | 120.9° | 120.0° |
| C8 | C5 | C6 | 119.8° | 119.9° |
| C8 | C5 | C4 | 120.4° | 120.1° |
| C5 | C8 | H11 | 119.6° | 119.9° |
| C9 | C2 | N1 | 116.8° | 120.1° |
| C9 | C2 | C3 | 121.0° | 119.8° |
| C2 | C9 | H12 | 120.9° | 120.0° |
| C6 | C5 | C4 | 119.7° | 119.9° |
| C5 | C6 | H7 | 109.7° | 109.4° |
| C5 | C6 | H8 | 109.6° | 109.5° |
| C5 | C4 | C3 | 119.2° | 120.1° |
| C5 | C4 | H6 | 120.4° | 120.0° |
| N1 | C2 | C3 | 122.2° | 120.1° |
| C2 | N1 | S1 | 123.9° | 120.0° |
| C2 | N1 | H4 | 105.8° | 120.0° |
| C2 | C3 | C4 | 120.4° | 119.9° |
| C2 | C3 | H5 | 119.8° | 120.0° |
| N1 | S1 | C1 | 101.8° | 104.4° |
| N1 | S1 | O2 | 110.9° | 104.3° |
| N1 | S1 | O1 | 110.2° | 104.3° |
| S1 | N1 | H4 | 105.8° | 120.0° |
| C4 | C3 | H5 | 119.8° | 120.1° |
| C3 | C4 | H6 | 120.3° | 119.9° |
| C1 | S1 | O2 | 110.5° | 110.5° |
| C1 | S1 | O1 | 114.2° | 110.6° |
| S1 | C1 | H2 | 109.5° | 109.5° |
| S1 | C1 | H1 | 109.5° | 109.4° |
| S1 | C1 | H3 | 109.5° | 109.5° |
| O2 | S1 | O1 | 109.1° | 121.1° |
| H7 | C6 | H8 | 109.5° | 109.5° |
| H2 | C1 | H1 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S2 | C7 | N2 | H10 | 180.0° | 179.8° |
| S2 | C7 | N2 | C6 | 10.9° | 0.3° |
| S2 | C7 | N2 | H9 | 169.1° | 179.8° |
| C7 | N2 | C6 | H9 | 180.0° | 180.0° |
| C7 | N2 | C6 | C5 | 92.6° | 180.0° |
| C7 | N2 | C6 | H7 | 27.3° | 60.0° |
| C7 | N2 | C6 | H8 | 147.6° | 60.0° |
| N2 | C6 | C5 | C8 | 29.7° | 90.0° |
| N2 | C6 | C5 | H7 | 119.9° | 120.0° |
| N2 | C6 | C5 | H8 | 119.9° | 120.0° |
| N2 | C6 | C5 | C4 | 153.3° | 90.0° |
| C6 | N2 | C7 | H10 | 169.1° | 180.0° |
| N2 | C6 | H7 | H8 | 120.3° | 120.1° |
| C9 | C8 | C5 | H11 | 180.0° | 179.8° |
| C8 | C9 | C2 | H12 | 180.0° | 180.0° |
| C9 | C8 | C5 | C6 | 176.7° | 180.0° |
| C9 | C8 | C5 | C4 | 0.2° | 0.0° |
| C8 | C9 | C2 | N1 | 179.9° | 179.9° |
| C8 | C9 | C2 | C3 | 1.1° | 0.0° |
| C5 | C8 | C9 | C2 | 1.5° | 0.0° |
| C8 | C5 | C6 | C4 | 177.0° | 180.0° |
| C8 | C5 | C4 | C3 | 1.4° | 0.0° |
| C5 | C8 | C9 | H12 | 178.5° | 180.0° |
| C8 | C5 | C4 | H6 | 178.6° | 180.0° |
| C8 | C5 | C6 | H7 | 90.2° | 30.0° |
| C8 | C5 | C6 | H8 | 149.5° | 150.0° |
| C9 | C2 | N1 | C3 | 179.0° | 179.9° |
| C9 | C2 | N1 | S1 | 174.0° | 104.8° |
| C9 | C2 | C3 | C4 | 0.5° | 0.1° |
| C2 | C9 | C8 | H11 | 178.5° | 179.7° |
| C9 | C2 | N1 | H4 | 64.0° | 75.2° |
| C9 | C2 | C3 | H5 | 179.5° | 180.0° |
| C6 | C5 | C4 | C3 | 178.4° | 179.9° |
| C6 | C5 | C8 | H11 | 3.3° | 0.2° |
| C5 | C6 | N2 | H9 | 87.4° | 0.0° |
| C6 | C5 | C4 | H6 | 1.6° | 0.0° |
| C5 | C6 | H7 | H8 | 120.3° | 120.0° |
| C5 | C4 | C3 | C2 | 1.8° | 0.1° |
| C5 | C4 | C3 | H6 | 180.0° | 179.9° |
| C4 | C5 | C8 | H11 | 179.7° | 179.7° |
| C5 | C4 | C3 | H5 | 178.2° | 180.0° |
| C4 | C5 | C6 | H7 | 86.8° | 150.0° |
| C4 | C5 | C6 | H8 | 33.4° | 30.0° |
| C2 | N1 | S1 | H4 | 122.0° | 180.0° |
| N1 | C2 | C3 | C4 | 178.4° | 180.0° |
| C2 | N1 | S1 | C1 | 171.9° | 63.6° |
| C2 | N1 | S1 | O2 | 70.6° | 52.4° |
| C2 | N1 | S1 | O1 | 50.3° | 179.7° |
| N1 | C2 | C9 | H12 | 0.1° | 0.0° |
| N1 | C2 | C3 | H5 | 1.6° | 0.1° |
| C3 | C2 | N1 | S1 | 4.9° | 75.3° |
| C2 | C3 | C4 | H5 | 180.0° | 179.9° |
| C3 | C2 | C9 | H12 | 178.9° | 180.0° |
| C3 | C2 | N1 | H4 | 117.1° | 104.7° |
| C2 | C3 | C4 | H6 | 178.2° | 180.0° |
| N1 | S1 | C1 | O2 | 117.8° | 111.6° |
| N1 | S1 | C1 | O1 | 118.7° | 111.6° |
| N1 | S1 | O2 | O1 | 121.5° | 116.7° |
| N1 | S1 | C1 | H2 | 180.0° | 54.9° |
| N1 | S1 | C1 | H1 | 60.0° | 174.8° |
| N1 | S1 | C1 | H3 | 60.0° | 65.2° |
| C1 | S1 | O2 | O1 | 126.4° | 131.6° |
| C1 | S1 | N1 | H4 | 49.9° | 116.4° |
| S1 | C1 | H2 | H1 | 120.0° | 119.9° |
| S1 | C1 | H2 | H3 | 120.0° | 120.0° |
| S1 | C1 | H1 | H3 | 120.0° | 120.0° |
| O2 | S1 | N1 | H4 | 167.4° | 127.6° |
| O2 | S1 | C1 | H2 | 62.2° | 166.5° |
| O2 | S1 | C1 | H1 | 177.8° | 73.6° |
| O2 | S1 | C1 | H3 | 57.8° | 46.4° |
| O1 | S1 | N1 | H4 | 71.6° | 0.3° |
| O1 | S1 | C1 | H2 | 61.3° | 56.7° |
| O1 | S1 | C1 | H1 | 58.7° | 63.2° |
| O1 | S1 | C1 | H3 | 178.7° | 176.8° |
| H10 | C7 | N2 | H9 | 10.9° | 0.0° |
| H11 | C8 | C9 | H12 | 1.5° | 0.2° |
| H9 | N2 | C6 | H7 | 152.7° | 120.0° |
| H9 | N2 | C6 | H8 | 32.4° | 119.9° |
| H5 | C3 | C4 | H6 | 1.8° | 0.1° |
| H2 | C1 | H1 | H3 | 120.0° | 120.1° |
