A1DNX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.38Å | 1.34Å | |
| C1 | N2 | doub | 1.29Å | 1.34Å | Aromatic |
| N2 | C2 | sing | 1.34Å | 1.41Å | Aromatic |
| C2 | N3 | doub | 1.34Å | 1.36Å | Aromatic |
| N3 | C3 | sing | 1.32Å | 1.35Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | N4 | sing | 1.32Å | 1.37Å | Aromatic |
| N4 | C5 | doub | 1.33Å | 1.34Å | Aromatic |
| C5 | S1 | sing | 1.76Å | 1.73Å | Aromatic |
| C1 | S1 | sing | 1.76Å | 1.78Å | Aromatic |
| C2 | C5 | sing | 1.40Å | 1.44Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | N2 | 122.8° | 124.9° |
| N1 | C1 | S1 | 121.3° | 124.8° |
| C1 | N1 | H1 | 109.5° | 119.9° |
| C1 | N1 | H2 | 109.5° | 120.0° |
| C1 | N2 | C2 | 110.6° | 118.0° |
| N2 | C1 | S1 | 115.9° | 110.4° |
| N2 | C2 | N3 | 126.4° | 128.8° |
| N2 | C2 | C5 | 112.2° | 112.9° |
| C2 | N3 | C3 | 116.6° | 120.4° |
| N3 | C2 | C5 | 121.4° | 118.3° |
| N3 | C3 | C4 | 121.9° | 120.7° |
| N3 | C3 | H3 | 119.1° | 119.6° |
| C3 | C4 | N4 | 122.7° | 119.9° |
| C4 | C3 | H3 | 119.0° | 119.7° |
| C3 | C4 | H4 | 118.7° | 120.1° |
| C4 | N4 | C5 | 116.0° | 120.2° |
| N4 | C4 | H4 | 118.7° | 120.0° |
| N4 | C5 | S1 | 125.6° | 131.2° |
| N4 | C5 | C2 | 121.6° | 120.5° |
| C5 | S1 | C1 | 87.8° | 90.4° |
| S1 | C5 | C2 | 112.8° | 108.3° |
| H1 | N1 | H2 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | N2 | S1 | 179.6° | 179.7° |
| N1 | C1 | N2 | C2 | 170.4° | 179.9° |
| N1 | C1 | S1 | C5 | 171.8° | 180.0° |
| C1 | N1 | H1 | H2 | 120.0° | 179.6° |
| C1 | N2 | C2 | N3 | 173.0° | 180.0° |
| N2 | C1 | S1 | C5 | 7.9° | 0.3° |
| C1 | N2 | C2 | C5 | 5.8° | 0.0° |
| N2 | C1 | N1 | H1 | 0.0° | 0.1° |
| N2 | C1 | N1 | H2 | 120.0° | 179.7° |
| N2 | C2 | N3 | C5 | 178.7° | 180.0° |
| N2 | C2 | N3 | C3 | 179.3° | 180.0° |
| N2 | C2 | C5 | N4 | 178.9° | 180.0° |
| N2 | C2 | C5 | S1 | 0.0° | 0.2° |
| C2 | N2 | C1 | S1 | 9.2° | 0.3° |
| C2 | N3 | C3 | C4 | 0.3° | 0.0° |
| N3 | C2 | C5 | N4 | 0.1° | 0.1° |
| N3 | C2 | C5 | S1 | 178.9° | 179.7° |
| C2 | N3 | C3 | H3 | 179.7° | 180.0° |
| N3 | C3 | C4 | H3 | 180.0° | 179.9° |
| N3 | C3 | C4 | N4 | 0.6° | 0.0° |
| C3 | N3 | C2 | C5 | 0.6° | 0.0° |
| N3 | C3 | C4 | H4 | 179.4° | 179.9° |
| C3 | C4 | N4 | H4 | 180.0° | 180.0° |
| C3 | C4 | N4 | C5 | 1.1° | 0.0° |
| C4 | N4 | C5 | S1 | 179.6° | 179.7° |
| C4 | N4 | C5 | C2 | 0.7° | 0.1° |
| N4 | C4 | C3 | H3 | 179.4° | 180.0° |
| N4 | C5 | S1 | C2 | 178.9° | 179.8° |
| N4 | C5 | S1 | C1 | 174.8° | 179.9° |
| C5 | N4 | C4 | H4 | 178.9° | 180.0° |
| C1 | S1 | C5 | C2 | 4.1° | 0.3° |
| S1 | C1 | N1 | H1 | 179.6° | 179.7° |
| S1 | C1 | N1 | H2 | 59.6° | 0.7° |
| H3 | C3 | C4 | H4 | 0.6° | 0.0° |
