A1DOD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | S1 | sing | 1.81Å | 1.79Å | |
| S1 | C2 | sing | 1.76Å | 1.76Å | |
| C2 | N1 | doub | 1.33Å | 1.33Å | |
| N1 | C3 | sing | 1.33Å | 1.36Å | |
| C3 | O1 | doub | 1.22Å | 1.24Å | |
| C3 | N2 | sing | 1.35Å | 1.38Å | |
| N2 | C4 | sing | 1.38Å | 1.36Å | |
| C4 | C5 | doub | 1.38Å | 1.36Å | |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C6 | C7 | sing | 1.51Å | 1.54Å | |
| C7 | C8 | doub | 1.33Å | 1.53Å | |
| C2 | C5 | sing | 1.40Å | 1.40Å | |
| C4 | C8 | sing | 1.47Å | 1.49Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| N2 | H4 | sing | 0.97Å | 1.00Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | S1 | C2 | 103.2° | 100.0° |
| S1 | C1 | H1 | 109.5° | 109.5° |
| S1 | C1 | H2 | 109.5° | 109.5° |
| S1 | C1 | H3 | 109.5° | 109.4° |
| S1 | C2 | N1 | 115.8° | 120.3° |
| S1 | C2 | C5 | 123.6° | 120.3° |
| C2 | N1 | C3 | 119.6° | 121.0° |
| N1 | C2 | C5 | 120.5° | 119.4° |
| N1 | C3 | O1 | 119.9° | 119.2° |
| N1 | C3 | N2 | 121.1° | 121.7° |
| O1 | C3 | N2 | 119.0° | 119.2° |
| C3 | N2 | C4 | 119.3° | 120.1° |
| C3 | N2 | H4 | 120.3° | 119.9° |
| N2 | C4 | C5 | 119.9° | 118.3° |
| N2 | C4 | C8 | 125.6° | 132.4° |
| C4 | N2 | H4 | 120.4° | 120.0° |
| C4 | C5 | C6 | 109.7° | 106.6° |
| C4 | C5 | C2 | 119.6° | 119.5° |
| C5 | C4 | C8 | 114.5° | 109.3° |
| C5 | C6 | C7 | 104.6° | 105.2° |
| C6 | C5 | C2 | 130.7° | 133.8° |
| C5 | C6 | H5 | 110.7° | 110.3° |
| C5 | C6 | H6 | 110.7° | 110.3° |
| C6 | C7 | C8 | 107.9° | 107.8° |
| C7 | C6 | H5 | 110.7° | 110.3° |
| C7 | C6 | H6 | 110.7° | 110.3° |
| C6 | C7 | H7 | 126.1° | 126.1° |
| C7 | C8 | C4 | 103.1° | 111.1° |
| C8 | C7 | H7 | 126.1° | 126.1° |
| C7 | C8 | H10 | 128.5° | 124.5° |
| C4 | C8 | H10 | 128.4° | 124.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H5 | C6 | H6 | 109.4° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | S1 | C2 | N1 | 11.4° | 0.0° |
| C1 | S1 | C2 | C5 | 167.9° | 179.7° |
| S1 | C1 | H1 | H2 | 120.0° | 120.0° |
| S1 | C1 | H1 | H3 | 120.0° | 120.0° |
| S1 | C1 | H2 | H3 | 120.0° | 120.0° |
| S1 | C2 | N1 | C5 | 179.3° | 179.7° |
| S1 | C2 | N1 | C3 | 178.7° | 180.0° |
| S1 | C2 | C5 | C4 | 179.6° | 179.8° |
| S1 | C2 | C5 | C6 | 0.4° | 0.0° |
| C2 | S1 | C1 | H1 | 180.0° | 60.0° |
| C2 | S1 | C1 | H2 | 60.0° | 60.0° |
| C2 | S1 | C1 | H3 | 60.0° | 180.0° |
| C2 | N1 | C3 | O1 | 178.9° | 180.0° |
| C2 | N1 | C3 | N2 | 1.2° | 0.1° |
| N1 | C2 | C5 | C4 | 0.3° | 0.5° |
| N1 | C2 | C5 | C6 | 179.6° | 179.7° |
| N1 | C3 | O1 | N2 | 179.9° | 179.9° |
| N1 | C3 | N2 | C4 | 0.9° | 0.0° |
| C3 | N1 | C2 | C5 | 0.6° | 0.3° |
| N1 | C3 | N2 | H4 | 179.1° | 180.0° |
| O1 | C3 | N2 | C4 | 179.3° | 180.0° |
| O1 | C3 | N2 | H4 | 0.8° | 0.1° |
| C3 | N2 | C4 | H4 | 180.0° | 180.0° |
| C3 | N2 | C4 | C5 | 0.1° | 0.3° |
| C3 | N2 | C4 | C8 | 179.5° | 180.0° |
| N2 | C4 | C5 | C8 | 179.5° | 179.8° |
| N2 | C4 | C5 | C6 | 179.3° | 179.6° |
| N2 | C4 | C8 | C7 | 176.7° | 179.2° |
| N2 | C4 | C5 | C2 | 0.6° | 0.5° |
| N2 | C4 | C8 | H10 | 3.3° | 0.0° |
| C4 | C5 | C6 | C2 | 180.0° | 179.8° |
| C4 | C5 | C6 | C7 | 2.5° | 0.2° |
| C5 | C4 | C8 | C7 | 2.7° | 0.5° |
| C5 | C4 | N2 | H4 | 180.0° | 179.8° |
| C4 | C5 | C6 | H5 | 121.8° | 119.1° |
| C4 | C5 | C6 | H6 | 116.7° | 118.7° |
| C5 | C4 | C8 | H10 | 177.3° | 179.7° |
| C5 | C6 | C7 | H5 | 119.2° | 119.0° |
| C5 | C6 | C7 | H6 | 119.2° | 118.9° |
| C5 | C6 | C7 | C8 | 4.1° | 0.5° |
| C6 | C5 | C4 | C8 | 0.2° | 0.1° |
| C5 | C6 | H5 | H6 | 122.2° | 122.1° |
| C5 | C6 | C7 | H7 | 175.9° | 180.0° |
| C6 | C7 | C8 | H7 | 180.0° | 179.5° |
| C7 | C6 | C5 | C2 | 177.4° | 180.0° |
| C6 | C7 | C8 | C4 | 4.1° | 0.6° |
| C7 | C6 | H5 | H6 | 122.3° | 122.1° |
| C6 | C7 | C8 | H10 | 175.9° | 179.9° |
| C7 | C8 | C4 | H10 | 180.0° | 179.2° |
| C8 | C7 | C6 | H5 | 123.4° | 119.5° |
| C8 | C7 | C6 | H6 | 115.1° | 118.4° |
| C2 | C5 | C4 | C8 | 179.9° | 179.7° |
| C2 | C5 | C6 | H5 | 58.2° | 61.1° |
| C2 | C5 | C6 | H6 | 63.3° | 61.1° |
| C8 | C4 | N2 | H4 | 0.5° | 0.0° |
| C4 | C8 | C7 | H7 | 175.9° | 179.9° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H5 | C6 | C7 | H7 | 56.6° | 61.0° |
| H6 | C6 | C7 | H7 | 64.9° | 61.1° |
| H7 | C7 | C8 | H10 | 4.1° | 0.7° |
