A1DNY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.49Å | |
| C2 | N1 | sing | 1.30Å | 1.38Å | Aromatic |
| N1 | C3 | doub | 1.31Å | 1.31Å | Aromatic |
| C3 | C4 | sing | 1.47Å | 1.46Å | |
| C4 | C5 | doub | 1.36Å | 1.37Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.42Å | Aromatic |
| C6 | C7 | doub | 1.34Å | 1.35Å | Aromatic |
| C7 | S1 | sing | 1.76Å | 1.70Å | Aromatic |
| C3 | S2 | sing | 1.76Å | 1.74Å | Aromatic |
| S2 | C8 | sing | 1.76Å | 1.71Å | Aromatic |
| C8 | C9 | sing | 1.46Å | 1.48Å | |
| C9 | O1 | doub | 1.22Å | 1.22Å | |
| C9 | O2 | sing | 1.35Å | 1.23Å | |
| C2 | C8 | doub | 1.37Å | 1.37Å | Aromatic |
| C4 | S1 | sing | 1.76Å | 1.74Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| O2 | H7 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | N1 | 118.7° | 122.4° |
| C1 | C2 | C8 | 127.5° | 122.4° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | N1 | C3 | 110.4° | 117.3° |
| N1 | C2 | C8 | 113.8° | 115.3° |
| N1 | C3 | C4 | 120.8° | 125.2° |
| N1 | C3 | S2 | 113.5° | 109.4° |
| C3 | C4 | C5 | 128.4° | 125.3° |
| C4 | C3 | S2 | 125.7° | 125.3° |
| C3 | C4 | S1 | 121.2° | 125.4° |
| C4 | C5 | C6 | 112.2° | 114.4° |
| C5 | C4 | S1 | 110.4° | 109.3° |
| C4 | C5 | H4 | 123.9° | 122.8° |
| C5 | C6 | C7 | 113.6° | 115.3° |
| C6 | C5 | H4 | 123.9° | 122.8° |
| C5 | C6 | H5 | 123.2° | 122.4° |
| C6 | C7 | S1 | 111.5° | 109.9° |
| C7 | C6 | H5 | 123.2° | 122.4° |
| C6 | C7 | H6 | 124.3° | 125.0° |
| C7 | S1 | C4 | 92.3° | 91.1° |
| S1 | C7 | H6 | 124.2° | 125.0° |
| C3 | S2 | C8 | 89.5° | 90.0° |
| S2 | C8 | C9 | 118.1° | 126.0° |
| S2 | C8 | C2 | 109.4° | 108.0° |
| C8 | C9 | O1 | 117.2° | 120.0° |
| C8 | C9 | O2 | 117.9° | 120.0° |
| C9 | C8 | C2 | 132.5° | 126.0° |
| O1 | C9 | O2 | 125.0° | 120.0° |
| C9 | O2 | H7 | 109.5° | 114.1° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | N1 | C8 | 179.2° | 179.7° |
| C1 | C2 | N1 | C3 | 158.8° | 180.0° |
| C1 | C2 | C8 | S2 | 162.5° | 179.9° |
| C1 | C2 | C8 | C9 | 15.6° | 0.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C2 | N1 | C3 | C4 | 166.7° | 180.0° |
| C2 | N1 | C3 | S2 | 14.8° | 0.1° |
| N1 | C2 | C8 | S2 | 16.6° | 0.4° |
| N1 | C2 | C8 | C9 | 165.3° | 179.7° |
| N1 | C2 | C1 | H1 | 0.0° | 90.1° |
| N1 | C2 | C1 | H2 | 120.0° | 150.0° |
| N1 | C2 | C1 | H3 | 120.0° | 29.9° |
| N1 | C3 | C4 | S2 | 178.3° | 179.9° |
| N1 | C3 | C4 | C5 | 19.1° | 179.9° |
| N1 | C3 | S2 | C8 | 4.8° | 0.2° |
| C3 | N1 | C2 | C8 | 20.4° | 0.3° |
| N1 | C3 | C4 | S1 | 159.7° | 0.4° |
| C3 | C4 | C5 | S1 | 178.9° | 179.7° |
| C3 | C4 | C5 | C6 | 177.0° | 180.0° |
| C3 | C4 | S1 | C7 | 178.1° | 179.9° |
| C4 | C3 | S2 | C8 | 176.8° | 179.8° |
| C3 | C4 | C5 | H4 | 3.0° | 0.0° |
| C4 | C5 | C6 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 2.3° | 0.0° |
| C5 | C4 | S1 | C7 | 0.9° | 0.3° |
| C5 | C4 | C3 | S2 | 159.1° | 0.0° |
| C4 | C5 | C6 | H5 | 177.7° | 180.0° |
| C5 | C6 | C7 | H5 | 180.0° | 179.9° |
| C5 | C6 | C7 | S1 | 1.6° | 0.3° |
| C6 | C5 | C4 | S1 | 2.0° | 0.2° |
| C5 | C6 | C7 | H6 | 178.4° | 180.0° |
| C6 | C7 | S1 | H6 | 180.0° | 179.7° |
| C6 | C7 | S1 | C4 | 0.4° | 0.3° |
| C7 | C6 | C5 | H4 | 177.7° | 180.0° |
| S1 | C7 | C6 | H5 | 178.4° | 179.8° |
| C3 | S2 | C8 | C9 | 174.9° | 179.8° |
| C3 | S2 | C8 | C2 | 6.6° | 0.3° |
| S2 | C3 | C4 | S1 | 22.0° | 179.7° |
| S2 | C8 | C9 | C2 | 178.0° | 179.9° |
| S2 | C8 | C9 | O1 | 165.8° | 179.9° |
| S2 | C8 | C9 | O2 | 14.9° | 0.1° |
| C8 | C9 | O1 | O2 | 179.2° | 180.0° |
| C8 | C9 | O2 | H7 | 179.2° | 180.0° |
| O1 | C9 | C8 | C2 | 16.1° | 0.0° |
| O1 | C9 | O2 | H7 | 0.0° | 0.1° |
| O2 | C9 | C8 | C2 | 163.2° | 180.0° |
| C8 | C2 | C1 | H1 | 179.1° | 90.2° |
| C8 | C2 | C1 | H2 | 59.0° | 29.7° |
| C8 | C2 | C1 | H3 | 60.9° | 149.8° |
| S1 | C4 | C5 | H4 | 178.1° | 179.8° |
| C4 | S1 | C7 | H6 | 179.6° | 179.9° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | C5 | C6 | H5 | 2.3° | 0.0° |
| H5 | C6 | C7 | H6 | 1.6° | 0.0° |
