A1AJO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N | sing | 1.39Å | 1.34Å | |
| C | N1 | doub | 1.31Å | 1.33Å | Aromatic |
| N1 | N2 | sing | 1.28Å | 1.39Å | Aromatic |
| N2 | C1 | doub | 1.31Å | 1.33Å | Aromatic |
| C1 | N3 | sing | 1.38Å | 1.37Å | Aromatic |
| N3 | C | sing | 1.37Å | 1.37Å | Aromatic |
| C2 | C1 | sing | 1.47Å | 1.45Å | |
| C2 | C3 | doub | 1.35Å | 1.36Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.41Å | Aromatic |
| C4 | C5 | doub | 1.34Å | 1.35Å | Aromatic |
| C5 | S | sing | 1.76Å | 1.70Å | Aromatic |
| S | C2 | sing | 1.76Å | 1.71Å | Aromatic |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| N | H1 | sing | 0.97Å | 1.00Å | |
| N | H | sing | 0.97Å | 1.00Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | N1 | 126.6° | 126.3° |
| N | C | N3 | 122.6° | 126.4° |
| C | N | H1 | 109.5° | 120.0° |
| C | N | H | 109.5° | 120.0° |
| C | N1 | N2 | 106.5° | 110.2° |
| N1 | C | N3 | 110.8° | 107.3° |
| N1 | N2 | C1 | 107.5° | 109.9° |
| N2 | C1 | N3 | 110.5° | 107.0° |
| N2 | C1 | C2 | 124.8° | 126.5° |
| C1 | N3 | C | 104.7° | 105.7° |
| N3 | C1 | C2 | 124.7° | 126.5° |
| C1 | N3 | H2 | 127.6° | 127.2° |
| C | N3 | H2 | 127.7° | 127.2° |
| C1 | C2 | C3 | 128.5° | 125.3° |
| C1 | C2 | S | 121.0° | 125.3° |
| C2 | C3 | C4 | 113.1° | 114.7° |
| C3 | C2 | S | 110.5° | 109.5° |
| C2 | C3 | H3 | 123.4° | 122.7° |
| C3 | C4 | C5 | 112.1° | 115.1° |
| C3 | C4 | H4 | 124.0° | 122.5° |
| C4 | C3 | H3 | 123.5° | 122.6° |
| C4 | C5 | S | 112.4° | 109.8° |
| C5 | C4 | H4 | 124.0° | 122.5° |
| C4 | C5 | H5 | 123.8° | 125.1° |
| C5 | S | C2 | 91.9° | 91.0° |
| S | C5 | H5 | 123.8° | 125.1° |
| H1 | N | H | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | N1 | N3 | 178.5° | 180.0° |
| N | C | N1 | N2 | 178.2° | 180.0° |
| N | C | N3 | C1 | 177.9° | 180.0° |
| N | C | N3 | H2 | 2.1° | 0.0° |
| C | N | H1 | H | 120.0° | 180.0° |
| C | N1 | N2 | C1 | 0.2° | 0.0° |
| N1 | C | N3 | C1 | 0.7° | 0.0° |
| N1 | C | N3 | H2 | 179.3° | 180.0° |
| N1 | C | N | H1 | 0.0° | 179.9° |
| N1 | C | N | H | 120.0° | 0.0° |
| N1 | N2 | C1 | N3 | 0.7° | 0.0° |
| N2 | N1 | C | N3 | 0.3° | 0.0° |
| N1 | N2 | C1 | C2 | 177.7° | 180.0° |
| N2 | C1 | N3 | C2 | 178.4° | 180.0° |
| N2 | C1 | N3 | C | 0.9° | 0.0° |
| N2 | C1 | C2 | C3 | 0.1° | 0.0° |
| N2 | C1 | C2 | S | 178.0° | 179.5° |
| N2 | C1 | N3 | H2 | 179.2° | 180.0° |
| C1 | N3 | C | H2 | 180.0° | 180.0° |
| N3 | C1 | C2 | C3 | 178.3° | 180.0° |
| N3 | C1 | C2 | S | 0.2° | 0.5° |
| C | N3 | C1 | C2 | 177.5° | 180.0° |
| N3 | C | N | H1 | 178.4° | 0.0° |
| N3 | C | N | H | 61.6° | 180.0° |
| C1 | C2 | C3 | S | 178.3° | 179.5° |
| C1 | C2 | C3 | C4 | 177.6° | 180.0° |
| C1 | C2 | S | C5 | 177.8° | 179.8° |
| C2 | C1 | N3 | H2 | 2.5° | 0.1° |
| C1 | C2 | C3 | H3 | 2.4° | 0.5° |
| C2 | C3 | C4 | H3 | 180.0° | 179.5° |
| C2 | C3 | C4 | C5 | 0.4° | 0.5° |
| C3 | C2 | S | C5 | 0.6° | 0.3° |
| C2 | C3 | C4 | H4 | 179.5° | 179.8° |
| C3 | C4 | C5 | H4 | 180.0° | 179.6° |
| C3 | C4 | C5 | S | 0.0° | 0.3° |
| C4 | C3 | C2 | S | 0.7° | 0.5° |
| C3 | C4 | C5 | H5 | 179.9° | 179.8° |
| C4 | C5 | S | H5 | 180.0° | 179.9° |
| C4 | C5 | S | C2 | 0.4° | 0.0° |
| C5 | C4 | C3 | H3 | 179.6° | 179.9° |
| S | C5 | C4 | H4 | 180.0° | 180.0° |
| C2 | S | C5 | H5 | 179.6° | 179.9° |
| S | C2 | C3 | H3 | 179.3° | 180.0° |
| H4 | C4 | C5 | H5 | 0.0° | 0.2° |
| H4 | C4 | C3 | H3 | 0.4° | 0.3° |
