A1DOB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.21Å | 1.24Å | |
| C1 | O2 | sing | 1.34Å | 1.24Å | |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C2 | N1 | sing | 1.47Å | 1.45Å | |
| N1 | C3 | sing | 1.34Å | 1.38Å | |
| C3 | O3 | doub | 1.22Å | 1.21Å | |
| C3 | S1 | sing | 1.77Å | 1.77Å | |
| S1 | C4 | sing | 1.77Å | 1.75Å | |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.40Å | 1.37Å | Aromatic |
| N1 | C9 | sing | 1.38Å | 1.39Å | |
| C4 | C9 | sing | 1.40Å | 1.40Å | Aromatic |
| O2 | H7 | sing | 0.97Å | 0.95Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | O2 | 126.3° | 120.0° |
| O1 | C1 | C2 | 116.5° | 120.0° |
| O2 | C1 | C2 | 117.2° | 120.0° |
| C1 | O2 | H7 | 109.5° | 117.0° |
| C1 | C2 | N1 | 113.6° | 109.5° |
| C1 | C2 | H1 | 108.4° | 109.5° |
| C1 | C2 | H2 | 108.5° | 109.5° |
| C2 | N1 | C3 | 120.7° | 120.7° |
| C2 | N1 | C9 | 124.1° | 120.7° |
| N1 | C2 | H1 | 108.4° | 109.4° |
| N1 | C2 | H2 | 108.4° | 109.5° |
| N1 | C3 | O3 | 125.9° | 126.9° |
| N1 | C3 | S1 | 109.7° | 106.2° |
| C3 | N1 | C9 | 115.2° | 118.6° |
| O3 | C3 | S1 | 124.4° | 126.9° |
| C3 | S1 | C4 | 91.1° | 94.7° |
| S1 | C4 | C5 | 127.6° | 132.4° |
| S1 | C4 | C9 | 111.1° | 106.1° |
| C4 | C5 | C6 | 117.9° | 119.9° |
| C5 | C4 | C9 | 121.2° | 121.6° |
| C4 | C5 | H3 | 121.0° | 120.1° |
| C5 | C6 | C7 | 120.5° | 119.4° |
| C6 | C5 | H3 | 121.0° | 120.0° |
| C5 | C6 | H4 | 119.8° | 120.3° |
| C6 | C7 | C8 | 122.0° | 120.9° |
| C7 | C6 | H4 | 119.7° | 120.3° |
| C6 | C7 | H5 | 119.0° | 119.6° |
| C7 | C8 | C9 | 117.5° | 120.7° |
| C8 | C7 | H5 | 119.0° | 119.6° |
| C7 | C8 | H6 | 121.2° | 119.7° |
| C8 | C9 | N1 | 126.4° | 128.0° |
| C8 | C9 | C4 | 120.8° | 117.5° |
| C9 | C8 | H6 | 121.3° | 119.6° |
| N1 | C9 | C4 | 112.8° | 114.5° |
| H1 | C2 | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O2 | C2 | 179.9° | 179.7° |
| O1 | C1 | C2 | N1 | 163.1° | 0.0° |
| O1 | C1 | O2 | H7 | 0.0° | 0.0° |
| O1 | C1 | C2 | H1 | 42.5° | 120.0° |
| O1 | C1 | C2 | H2 | 76.3° | 120.0° |
| O2 | C1 | C2 | N1 | 16.8° | 179.7° |
| O2 | C1 | C2 | H1 | 137.4° | 60.3° |
| O2 | C1 | C2 | H2 | 103.8° | 59.8° |
| C1 | C2 | N1 | H1 | 120.6° | 120.0° |
| C1 | C2 | N1 | H2 | 120.6° | 120.0° |
| C1 | C2 | N1 | C3 | 89.9° | 90.0° |
| C1 | C2 | N1 | C9 | 89.1° | 90.2° |
| C2 | C1 | O2 | H7 | 179.9° | 179.7° |
| C1 | C2 | H1 | H2 | 118.1° | 120.0° |
| C2 | N1 | C3 | C9 | 179.0° | 179.8° |
| C2 | N1 | C3 | O3 | 0.4° | 0.1° |
| C2 | N1 | C3 | S1 | 178.4° | 180.0° |
| C2 | N1 | C9 | C8 | 2.1° | 0.6° |
| C2 | N1 | C9 | C4 | 177.4° | 179.8° |
| N1 | C2 | H1 | H2 | 118.1° | 120.0° |
| N1 | C3 | O3 | S1 | 178.6° | 179.9° |
| N1 | C3 | S1 | C4 | 0.3° | 0.0° |
| C3 | N1 | C9 | C8 | 178.9° | 179.6° |
| C3 | N1 | C9 | C4 | 1.6° | 0.4° |
| C3 | N1 | C2 | H1 | 149.5° | 30.0° |
| C3 | N1 | C2 | H2 | 30.8° | 150.0° |
| O3 | C3 | S1 | C4 | 178.5° | 180.0° |
| O3 | C3 | N1 | C9 | 179.5° | 179.7° |
| C3 | S1 | C4 | C5 | 178.6° | 180.0° |
| S1 | C3 | N1 | C9 | 0.7° | 0.2° |
| C3 | S1 | C4 | C9 | 1.1° | 0.3° |
| S1 | C4 | C5 | C9 | 177.2° | 179.7° |
| S1 | C4 | C5 | C6 | 176.7° | 180.0° |
| S1 | C4 | C9 | C8 | 178.7° | 179.7° |
| S1 | C4 | C9 | N1 | 1.7° | 0.4° |
| S1 | C4 | C5 | H3 | 3.3° | 0.0° |
| C4 | C5 | C6 | H3 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 2.0° | 0.1° |
| C5 | C4 | C9 | C8 | 1.1° | 0.5° |
| C5 | C4 | C9 | N1 | 179.4° | 179.8° |
| C4 | C5 | C6 | H4 | 178.0° | 180.0° |
| C5 | C6 | C7 | H4 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 2.1° | 0.1° |
| C6 | C5 | C4 | C9 | 0.5° | 0.2° |
| C5 | C6 | C7 | H5 | 178.0° | 180.0° |
| C6 | C7 | C8 | H5 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.5° | 0.2° |
| C7 | C6 | C5 | H3 | 177.9° | 180.0° |
| C6 | C7 | C8 | H6 | 179.6° | 179.9° |
| C7 | C8 | C9 | H6 | 180.0° | 179.7° |
| C7 | C8 | C9 | N1 | 179.4° | 179.7° |
| C7 | C8 | C9 | C4 | 1.1° | 0.5° |
| C8 | C7 | C6 | H4 | 177.9° | 180.0° |
| C8 | C9 | N1 | C4 | 179.6° | 179.2° |
| C9 | C8 | C7 | H5 | 179.6° | 179.7° |
| C9 | N1 | C2 | H1 | 31.6° | 149.8° |
| C9 | N1 | C2 | H2 | 150.3° | 29.8° |
| N1 | C9 | C8 | H6 | 0.6° | 0.6° |
| C9 | C4 | C5 | H3 | 179.5° | 179.7° |
| C4 | C9 | C8 | H6 | 178.9° | 179.8° |
| H3 | C5 | C6 | H4 | 2.0° | 0.0° |
| H4 | C6 | C7 | H5 | 2.0° | 0.1° |
| H5 | C7 | C8 | H6 | 0.4° | 0.0° |
