A1DN1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.22Å | 1.22Å | |
| C1 | N1 | sing | 1.35Å | 1.36Å | |
| N1 | C2 | sing | 1.41Å | 1.41Å | |
| C2 | C3 | sing | 1.42Å | 1.40Å | Aromatic |
| C3 | N2 | doub | 1.30Å | 1.29Å | Aromatic |
| N2 | O2 | sing | 1.21Å | 1.42Å | Aromatic |
| O2 | C4 | sing | 1.34Å | 1.34Å | Aromatic |
| C1 | C5 | sing | 1.47Å | 1.47Å | |
| C5 | C6 | doub | 1.37Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.41Å | Aromatic |
| C7 | C8 | doub | 1.34Å | 1.33Å | Aromatic |
| C8 | S1 | sing | 1.71Å | 1.69Å | Aromatic |
| C2 | C4 | doub | 1.36Å | 1.39Å | Aromatic |
| C5 | S1 | sing | 1.76Å | 1.71Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | 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 | N1 | 123.2° | 120.0° |
| O1 | C1 | C5 | 117.3° | 120.0° |
| C1 | N1 | C2 | 125.0° | 120.1° |
| N1 | C1 | C5 | 119.5° | 120.0° |
| C1 | N1 | H1 | 117.5° | 120.0° |
| N1 | C2 | C3 | 127.1° | 128.1° |
| N1 | C2 | C4 | 125.4° | 128.0° |
| C2 | N1 | H1 | 117.5° | 120.0° |
| C2 | C3 | N2 | 110.3° | 106.4° |
| C3 | C2 | C4 | 107.4° | 103.9° |
| C2 | C3 | H2 | 124.8° | 126.8° |
| C3 | N2 | O2 | 106.4° | 111.8° |
| N2 | C3 | H2 | 124.8° | 126.8° |
| N2 | O2 | C4 | 110.1° | 111.6° |
| O2 | C4 | C2 | 105.7° | 106.3° |
| O2 | C4 | H3 | 127.1° | 126.8° |
| C1 | C5 | C6 | 131.4° | 125.5° |
| C1 | C5 | S1 | 116.7° | 125.4° |
| C5 | C6 | C7 | 109.8° | 113.3° |
| C6 | C5 | S1 | 111.9° | 109.1° |
| C5 | C6 | H4 | 125.1° | 123.4° |
| C6 | C7 | C8 | 113.8° | 115.1° |
| C7 | C6 | H4 | 125.1° | 123.3° |
| C6 | C7 | H5 | 123.1° | 122.4° |
| C7 | C8 | S1 | 112.5° | 110.9° |
| C8 | C7 | H5 | 123.1° | 122.4° |
| C7 | C8 | H6 | 123.8° | 124.5° |
| C8 | S1 | C5 | 91.1° | 91.6° |
| S1 | C8 | H6 | 123.8° | 124.5° |
| C2 | C4 | H3 | 127.1° | 126.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | N1 | C5 | 179.7° | 179.7° |
| O1 | C1 | N1 | C2 | 22.4° | 0.0° |
| O1 | C1 | C5 | C6 | 160.1° | 0.0° |
| O1 | C1 | C5 | S1 | 20.8° | 179.7° |
| O1 | C1 | N1 | H1 | 157.7° | 180.0° |
| C1 | N1 | C2 | H1 | 180.0° | 180.0° |
| C1 | N1 | C2 | C3 | 22.0° | 180.0° |
| N1 | C1 | C5 | C6 | 20.2° | 179.7° |
| C1 | N1 | C2 | C4 | 154.1° | 0.3° |
| N1 | C1 | C5 | S1 | 158.9° | 0.6° |
| N1 | C2 | C3 | C4 | 176.7° | 179.8° |
| N1 | C2 | C3 | N2 | 178.3° | 180.0° |
| N1 | C2 | C4 | O2 | 177.5° | 179.9° |
| C2 | N1 | C1 | C5 | 158.0° | 179.7° |
| N1 | C2 | C3 | H2 | 1.7° | 0.1° |
| N1 | C2 | C4 | H3 | 2.5° | 0.1° |
| C2 | C3 | N2 | H2 | 180.0° | 180.0° |
| C2 | C3 | N2 | O2 | 1.8° | 0.0° |
| C3 | C2 | C4 | O2 | 0.7° | 0.3° |
| C3 | C2 | N1 | H1 | 158.0° | 0.0° |
| C3 | C2 | C4 | H3 | 179.3° | 179.7° |
| C3 | N2 | O2 | C4 | 1.3° | 0.2° |
| N2 | C3 | C2 | C4 | 1.6° | 0.2° |
| N2 | O2 | C4 | C2 | 0.3° | 0.4° |
| O2 | N2 | C3 | H2 | 178.2° | 180.0° |
| N2 | O2 | C4 | H3 | 179.7° | 179.6° |
| O2 | C4 | C2 | H3 | 180.0° | 180.0° |
| C1 | C5 | C6 | S1 | 179.1° | 179.7° |
| C1 | C5 | C6 | C7 | 172.4° | 180.0° |
| C1 | C5 | S1 | C8 | 176.9° | 179.9° |
| C5 | C1 | N1 | H1 | 22.0° | 0.3° |
| C1 | C5 | C6 | H4 | 7.7° | 0.0° |
| C5 | C6 | C7 | H4 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 10.5° | 0.0° |
| C6 | C5 | S1 | C8 | 3.9° | 0.4° |
| C5 | C6 | C7 | H5 | 169.5° | 180.0° |
| C6 | C7 | C8 | H5 | 180.0° | 180.0° |
| C6 | C7 | C8 | S1 | 7.7° | 0.3° |
| C7 | C6 | C5 | S1 | 8.6° | 0.3° |
| C6 | C7 | C8 | H6 | 172.3° | 180.0° |
| C7 | C8 | S1 | H6 | 180.0° | 179.7° |
| C7 | C8 | S1 | C5 | 2.2° | 0.4° |
| C8 | C7 | C6 | H4 | 169.5° | 180.0° |
| S1 | C8 | C7 | H5 | 172.3° | 179.7° |
| C4 | C2 | N1 | H1 | 25.9° | 179.7° |
| C4 | C2 | C3 | H2 | 178.4° | 179.8° |
| S1 | C5 | C6 | H4 | 171.4° | 179.8° |
| C5 | S1 | C8 | H6 | 177.8° | 179.9° |
| H4 | C6 | C7 | H5 | 10.5° | 0.0° |
| H5 | C7 | C8 | H6 | 7.7° | 0.0° |
