A1DOR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | N1 | sing | 1.47Å | 1.48Å | |
| N1 | S1 | sing | 1.66Å | 1.62Å | |
| S1 | O1 | doub | 1.42Å | 1.43Å | |
| S1 | O2 | doub | 1.42Å | 1.43Å | |
| S1 | C4 | sing | 1.76Å | 1.77Å | |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | F1 | sing | 1.35Å | 1.36Å | |
| C4 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| C5 | H9 | sing | 1.08Å | 1.08Å | |
| C6 | H10 | sing | 1.08Å | 1.08Å | |
| C7 | H11 | sing | 1.08Å | 1.08Å | |
| C8 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 112.5° | 109.5° |
| C1 | C2 | N1 | 112.4° | 109.4° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 106.2° | 109.5° |
| C3 | C2 | N1 | 112.1° | 109.5° |
| C3 | C2 | H4 | 106.3° | 109.5° |
| C2 | C3 | H5 | 109.5° | 109.5° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| C2 | C3 | H7 | 109.5° | 109.5° |
| C2 | N1 | S1 | 126.4° | 120.0° |
| N1 | C2 | H4 | 106.7° | 109.5° |
| C2 | N1 | H8 | 105.1° | 120.0° |
| N1 | S1 | O1 | 105.5° | 106.4° |
| N1 | S1 | O2 | 107.5° | 106.4° |
| N1 | S1 | C4 | 107.7° | 107.2° |
| S1 | N1 | H8 | 105.1° | 120.0° |
| O1 | S1 | O2 | 120.5° | 123.2° |
| O1 | S1 | C4 | 107.6° | 106.4° |
| O2 | S1 | C4 | 107.4° | 106.4° |
| S1 | C4 | C5 | 121.1° | 120.0° |
| S1 | C4 | C9 | 118.6° | 120.0° |
| C4 | C5 | C6 | 119.1° | 120.0° |
| C5 | C4 | C9 | 120.3° | 120.0° |
| C4 | C5 | H9 | 120.4° | 120.0° |
| C5 | C6 | C7 | 120.2° | 120.0° |
| C6 | C5 | H9 | 120.4° | 120.0° |
| C5 | C6 | H10 | 119.9° | 119.9° |
| C6 | C7 | C8 | 120.8° | 120.1° |
| C7 | C6 | H10 | 119.9° | 120.0° |
| C6 | C7 | H11 | 119.5° | 120.0° |
| C7 | C8 | C9 | 118.7° | 119.9° |
| C8 | C7 | H11 | 119.6° | 120.0° |
| C7 | C8 | H12 | 120.7° | 120.0° |
| C8 | C9 | F1 | 120.4° | 120.0° |
| C8 | C9 | C4 | 120.8° | 119.9° |
| C9 | C8 | H12 | 120.7° | 120.0° |
| F1 | C9 | C4 | 118.8° | 120.1° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.5° | 109.4° |
| H5 | C3 | H7 | 109.5° | 109.4° |
| H6 | C3 | H7 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | N1 | 127.9° | 119.9° |
| C1 | C2 | C3 | H4 | 115.9° | 120.1° |
| C1 | C2 | N1 | H4 | 116.1° | 120.0° |
| C1 | C2 | N1 | S1 | 14.5° | 145.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.1° |
| C1 | C2 | C3 | H5 | 180.0° | 180.0° |
| C1 | C2 | C3 | H6 | 60.0° | 60.0° |
| C1 | C2 | C3 | H7 | 60.0° | 59.9° |
| C1 | C2 | N1 | H8 | 136.8° | 35.0° |
| C3 | C2 | N1 | H4 | 116.0° | 120.0° |
| C3 | C2 | N1 | S1 | 113.4° | 95.0° |
| C3 | C2 | C1 | H1 | 180.0° | 60.0° |
| C3 | C2 | C1 | H2 | 60.0° | 180.0° |
| C3 | C2 | C1 | H3 | 60.0° | 60.0° |
| C2 | C3 | H5 | H6 | 120.0° | 120.0° |
| C2 | C3 | H5 | H7 | 120.0° | 120.0° |
| C2 | C3 | H6 | H7 | 120.0° | 120.0° |
| C3 | C2 | N1 | H8 | 8.8° | 85.0° |
| C2 | N1 | S1 | H8 | 122.3° | 180.0° |
| C2 | N1 | S1 | O1 | 176.0° | 178.5° |
| C2 | N1 | S1 | O2 | 46.2° | 48.6° |
| C2 | N1 | S1 | C4 | 69.3° | 65.0° |
| N1 | C2 | C1 | H1 | 52.2° | 180.0° |
| N1 | C2 | C1 | H2 | 172.2° | 60.0° |
| N1 | C2 | C1 | H3 | 67.8° | 60.0° |
| N1 | C2 | C3 | H5 | 52.1° | 60.0° |
| N1 | C2 | C3 | H6 | 67.9° | 180.0° |
| N1 | C2 | C3 | H7 | 172.1° | 60.0° |
| N1 | S1 | O1 | O2 | 121.8° | 122.9° |
| N1 | S1 | O1 | C4 | 114.8° | 114.1° |
| N1 | S1 | O2 | C4 | 115.7° | 114.1° |
| N1 | S1 | C4 | C5 | 130.0° | 115.0° |
| N1 | S1 | C4 | C9 | 51.1° | 65.3° |
| S1 | N1 | C2 | H4 | 130.6° | 25.0° |
| O1 | S1 | O2 | C4 | 123.5° | 123.0° |
| O1 | S1 | C4 | C5 | 116.6° | 1.5° |
| O1 | S1 | C4 | C9 | 62.2° | 178.8° |
| O1 | S1 | N1 | H8 | 53.7° | 1.5° |
| O2 | S1 | C4 | C5 | 14.5° | 131.5° |
| O2 | S1 | C4 | C9 | 166.7° | 48.3° |
| O2 | S1 | N1 | H8 | 76.1° | 131.4° |
| S1 | C4 | C5 | C9 | 178.9° | 179.7° |
| S1 | C4 | C5 | C6 | 177.6° | 180.0° |
| S1 | C4 | C9 | C8 | 177.6° | 179.7° |
| S1 | C4 | C9 | F1 | 1.7° | 0.0° |
| C4 | S1 | N1 | H8 | 168.4° | 115.0° |
| S1 | C4 | C5 | H9 | 2.4° | 0.0° |
| C4 | C5 | C6 | H9 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 1.2° | 0.0° |
| C5 | C4 | C9 | C8 | 1.3° | 0.5° |
| C5 | C4 | C9 | F1 | 179.4° | 179.7° |
| C4 | C5 | C6 | H10 | 178.8° | 180.0° |
| C5 | C6 | C7 | H10 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 1.1° | 0.1° |
| C6 | C5 | C4 | C9 | 1.3° | 0.3° |
| C5 | C6 | C7 | H11 | 178.9° | 180.0° |
| C6 | C7 | C8 | H11 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 1.1° | 0.2° |
| C7 | C6 | C5 | H9 | 178.8° | 180.0° |
| C6 | C7 | C8 | H12 | 179.0° | 180.0° |
| C7 | C8 | C9 | H12 | 180.0° | 179.8° |
| C7 | C8 | C9 | F1 | 179.6° | 179.7° |
| C7 | C8 | C9 | C4 | 1.1° | 0.5° |
| C8 | C7 | C6 | H10 | 178.9° | 180.0° |
| C8 | C9 | F1 | C4 | 179.3° | 179.8° |
| C9 | C8 | C7 | H11 | 178.9° | 179.7° |
| F1 | C9 | C8 | H12 | 0.4° | 0.1° |
| C9 | C4 | C5 | H9 | 178.7° | 179.7° |
| C4 | C9 | C8 | H12 | 178.9° | 179.7° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | C2 | H4 | 64.1° | 60.0° |
| H2 | C1 | C2 | H4 | 55.9° | 59.9° |
| H3 | C1 | C2 | H4 | 175.9° | 180.0° |
| H4 | C2 | C3 | H5 | 64.1° | 60.0° |
| H4 | C2 | C3 | H6 | 175.9° | 60.0° |
| H4 | C2 | C3 | H7 | 55.9° | NaN° |
| H4 | C2 | N1 | H8 | 107.2° | 155.0° |
| H5 | C3 | H6 | H7 | 120.0° | 119.9° |
| H9 | C5 | C6 | H10 | 1.2° | 0.0° |
| H10 | C6 | C7 | H11 | 1.1° | 0.0° |
| H11 | C7 | C8 | H12 | 1.0° | 0.0° |
