A1AQT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S2 | C7 | doub | 1.60Å | 1.61Å | |
| C7 | N2 | sing | 1.35Å | 1.33Å | |
| N2 | C6 | sing | 1.47Å | 1.49Å | |
| C6 | C5 | sing | 1.53Å | 1.51Å | |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.51Å | 1.48Å | |
| C4 | C8 | doub | 1.38Å | 1.41Å | Aromatic |
| O2 | S1 | doub | 1.42Å | 1.41Å | |
| C1 | S1 | sing | 1.76Å | 1.75Å | |
| C1 | C9 | doub | 1.38Å | 1.41Å | Aromatic |
| S1 | O1 | doub | 1.42Å | 1.42Å | |
| S1 | N1 | sing | 1.66Å | 1.65Å | |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S2 | C7 | N2 | 122.8° | 120.0° |
| S2 | C7 | H10 | 118.6° | 120.1° |
| C7 | N2 | C6 | 123.2° | 120.0° |
| N2 | C7 | H10 | 118.6° | 119.9° |
| C7 | N2 | H9 | 118.4° | 120.0° |
| N2 | C6 | C5 | 112.5° | 109.4° |
| N2 | C6 | H7 | 108.7° | 109.5° |
| N2 | C6 | H8 | 108.7° | 109.4° |
| C6 | N2 | H9 | 118.4° | 120.0° |
| C6 | C5 | C4 | 111.8° | 109.5° |
| C5 | C6 | H7 | 108.7° | 109.5° |
| C5 | C6 | H8 | 108.7° | 109.5° |
| C6 | C5 | H5 | 108.9° | 109.5° |
| C6 | C5 | H6 | 108.9° | 109.5° |
| C2 | C3 | C4 | 124.0° | 120.0° |
| C3 | C2 | C1 | 124.1° | 120.0° |
| C3 | C2 | H3 | 118.0° | 120.0° |
| C2 | C3 | H4 | 118.0° | 120.0° |
| C3 | C4 | C5 | 121.6° | 120.0° |
| C3 | C4 | C8 | 113.0° | 120.0° |
| C4 | C3 | H4 | 118.0° | 120.0° |
| C2 | C1 | S1 | 122.5° | 120.0° |
| C2 | C1 | C9 | 112.6° | 120.0° |
| C1 | C2 | H3 | 117.9° | 120.0° |
| C5 | C4 | C8 | 125.4° | 120.0° |
| C4 | C5 | H5 | 108.9° | 109.4° |
| C4 | C5 | H6 | 108.9° | 109.5° |
| C4 | C8 | C9 | 122.6° | 120.0° |
| C4 | C8 | H11 | 118.7° | 120.0° |
| O2 | S1 | C1 | 108.5° | 106.4° |
| O2 | S1 | O1 | 117.8° | 123.1° |
| O2 | S1 | N1 | 107.1° | 106.4° |
| S1 | C1 | C9 | 125.0° | 120.0° |
| C1 | S1 | O1 | 109.5° | 106.4° |
| C1 | S1 | N1 | 106.4° | 107.3° |
| C1 | C9 | C8 | 123.8° | 119.9° |
| C1 | C9 | H12 | 118.1° | 120.0° |
| O1 | S1 | N1 | 106.9° | 106.4° |
| S1 | N1 | H1 | 109.5° | 120.0° |
| S1 | N1 | H2 | 109.5° | 120.0° |
| C9 | C8 | H11 | 118.7° | 120.0° |
| C8 | C9 | H12 | 118.1° | 120.0° |
| H7 | C6 | H8 | 109.4° | 109.5° |
| H5 | C5 | H6 | 109.5° | 109.5° |
| H1 | N1 | H2 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S2 | C7 | N2 | H10 | 180.0° | 179.9° |
| S2 | C7 | N2 | C6 | 10.7° | 0.0° |
| S2 | C7 | N2 | H9 | 169.4° | 180.0° |
| C7 | N2 | C6 | H9 | 180.0° | 179.9° |
| C7 | N2 | C6 | C5 | 162.5° | 180.0° |
| C7 | N2 | C6 | H7 | 42.0° | 60.0° |
| C7 | N2 | C6 | H8 | 77.0° | 60.0° |
| N2 | C6 | C5 | H7 | 120.5° | 120.0° |
| N2 | C6 | C5 | H8 | 120.5° | 120.0° |
| N2 | C6 | C5 | C4 | 82.4° | 180.0° |
| N2 | C6 | H7 | H8 | 118.6° | 120.0° |
| C6 | N2 | C7 | H10 | 169.3° | 180.0° |
| N2 | C6 | C5 | H5 | 157.3° | 60.1° |
| N2 | C6 | C5 | H6 | 37.9° | 60.0° |
| C6 | C5 | C4 | C3 | 26.4° | 90.8° |
| C6 | C5 | C4 | H5 | 120.3° | 120.0° |
| C6 | C5 | C4 | H6 | 120.4° | 120.0° |
| C6 | C5 | C4 | C8 | 156.1° | 90.0° |
| C5 | C6 | H7 | H8 | 118.6° | 120.1° |
| C6 | C5 | H5 | H6 | 119.0° | 120.1° |
| C5 | C6 | N2 | H9 | 17.5° | 0.1° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C3 | C2 | C1 | H3 | 180.0° | 179.8° |
| C2 | C3 | C4 | C5 | 179.3° | 179.8° |
| C2 | C3 | C4 | C8 | 1.5° | 0.5° |
| C3 | C2 | C1 | S1 | 179.4° | 179.8° |
| C3 | C2 | C1 | C9 | 0.3° | 0.2° |
| C4 | C3 | C2 | C1 | 1.2° | 0.0° |
| C3 | C4 | C5 | C8 | 177.5° | 179.3° |
| C3 | C4 | C8 | C9 | 1.1° | 0.8° |
| C4 | C3 | C2 | H3 | 178.8° | 179.8° |
| C3 | C4 | C5 | H5 | 146.8° | 149.2° |
| C3 | C4 | C5 | H6 | 94.0° | 29.2° |
| C3 | C4 | C8 | H11 | 178.8° | 179.2° |
| C2 | C1 | S1 | O2 | 51.3° | 23.6° |
| C2 | C1 | S1 | C9 | 179.6° | 180.0° |
| C2 | C1 | S1 | O1 | 78.5° | 156.4° |
| C2 | C1 | S1 | N1 | 166.2° | 90.0° |
| C2 | C1 | C9 | C8 | 0.1° | 0.0° |
| C1 | C2 | C3 | H4 | 178.9° | 180.0° |
| C2 | C1 | C9 | H12 | 179.9° | 179.4° |
| C5 | C4 | C8 | C9 | 178.8° | 180.0° |
| C4 | C5 | C6 | H7 | 38.0° | 60.0° |
| C4 | C5 | C6 | H8 | 157.1° | 60.0° |
| C4 | C5 | H5 | H6 | 118.9° | 120.0° |
| C5 | C4 | C8 | H11 | 1.2° | 0.1° |
| C5 | C4 | C3 | H4 | 0.8° | 0.2° |
| C4 | C8 | C9 | C1 | 0.4° | 0.5° |
| C4 | C8 | C9 | H11 | 180.0° | 180.0° |
| C8 | C4 | C5 | H5 | 35.8° | 30.0° |
| C8 | C4 | C5 | H6 | 83.5° | 150.0° |
| C8 | C4 | C3 | H4 | 178.5° | 179.5° |
| C4 | C8 | C9 | H12 | 179.6° | 179.9° |
| O2 | S1 | C1 | O1 | 129.8° | 132.9° |
| O2 | S1 | C1 | N1 | 115.0° | 113.6° |
| O2 | S1 | C1 | C9 | 128.4° | 156.4° |
| O2 | S1 | O1 | N1 | 120.6° | 122.9° |
| O2 | S1 | N1 | H1 | 180.0° | 6.4° |
| O2 | S1 | N1 | H2 | 60.0° | 173.5° |
| C1 | S1 | O1 | N1 | 114.9° | 114.1° |
| S1 | C1 | C9 | C8 | 179.8° | 180.0° |
| S1 | C1 | C2 | H3 | 0.6° | 0.0° |
| S1 | C1 | C9 | H12 | 0.3° | 0.5° |
| C1 | S1 | N1 | H1 | 64.1° | 119.9° |
| C1 | S1 | N1 | H2 | 55.9° | 60.0° |
| C9 | C1 | S1 | O1 | 101.8° | 23.5° |
| C9 | C1 | S1 | N1 | 13.4° | 90.0° |
| C1 | C9 | C8 | H12 | 180.0° | 179.4° |
| C9 | C1 | C2 | H3 | 179.7° | 180.0° |
| C1 | C9 | C8 | H11 | 179.6° | 179.4° |
| O1 | S1 | N1 | H1 | 52.9° | 126.5° |
| O1 | S1 | N1 | H2 | 172.9° | 53.6° |
| S1 | N1 | H1 | H2 | 120.0° | 179.9° |
| H7 | C6 | C5 | H5 | 82.3° | 59.9° |
| H7 | C6 | C5 | H6 | 158.4° | 180.0° |
| H7 | C6 | N2 | H9 | 138.0° | 119.9° |
| H8 | C6 | C5 | H5 | 36.8° | 180.0° |
| H8 | C6 | C5 | H6 | 82.6° | 60.0° |
| H8 | C6 | N2 | H9 | 103.0° | 120.1° |
| H3 | C2 | C3 | H4 | 1.1° | 0.2° |
| H10 | C7 | N2 | H9 | 10.7° | 0.1° |
| H11 | C8 | C9 | H12 | 0.5° | 0.0° |
