A1BCN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | doub | 1.22Å | 1.23Å | |
| C | N | sing | 1.35Å | 1.37Å | |
| N | C1 | sing | 1.38Å | 1.37Å | |
| C1 | N1 | doub | 1.32Å | 1.32Å | |
| N1 | C2 | sing | 1.34Å | 1.39Å | |
| C2 | O1 | doub | 1.22Å | 1.24Å | |
| C3 | C2 | sing | 1.42Å | 1.45Å | |
| C4 | C3 | doub | 1.35Å | 1.34Å | |
| N2 | C4 | sing | 1.36Å | 1.36Å | |
| C1 | N2 | sing | 1.36Å | 1.36Å | |
| C5 | C | sing | 1.47Å | 1.49Å | |
| C5 | N3 | doub | 1.31Å | 1.31Å | Aromatic |
| N3 | C6 | sing | 1.31Å | 1.37Å | Aromatic |
| C6 | C7 | doub | 1.34Å | 1.34Å | Aromatic |
| C7 | S | sing | 1.71Å | 1.71Å | Aromatic |
| S | C5 | sing | 1.76Å | 1.73Å | Aromatic |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| N2 | H3 | sing | 0.97Å | 1.00Å | |
| N | H | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | N | 123.6° | 120.0° |
| O | C | C5 | 119.4° | 120.0° |
| C | N | C1 | 128.5° | 120.0° |
| N | C | C5 | 117.0° | 120.0° |
| C | N | H | 115.7° | 120.0° |
| N | C1 | N1 | 118.0° | 119.4° |
| N | C1 | N2 | 117.8° | 119.4° |
| C1 | N | H | 115.8° | 120.0° |
| C1 | N1 | C2 | 118.6° | 120.7° |
| N1 | C1 | N2 | 124.2° | 121.1° |
| N1 | C2 | O1 | 119.4° | 120.2° |
| N1 | C2 | C3 | 118.0° | 119.5° |
| O1 | C2 | C3 | 122.7° | 120.3° |
| C2 | C3 | C4 | 119.7° | 118.9° |
| C2 | C3 | H1 | 120.1° | 120.6° |
| C3 | C4 | N2 | 120.7° | 119.3° |
| C3 | C4 | H2 | 119.7° | 120.4° |
| C4 | C3 | H1 | 120.1° | 120.5° |
| C4 | N2 | C1 | 118.9° | 120.5° |
| N2 | C4 | H2 | 119.7° | 120.3° |
| C4 | N2 | H3 | 120.6° | 119.8° |
| C1 | N2 | H3 | 120.6° | 119.8° |
| C | C5 | N3 | 123.8° | 125.5° |
| C | C5 | S | 121.7° | 125.6° |
| C5 | N3 | C6 | 110.0° | 115.9° |
| N3 | C5 | S | 114.5° | 108.9° |
| N3 | C6 | C7 | 116.1° | 115.8° |
| N3 | C6 | H4 | 121.9° | 122.1° |
| C6 | C7 | S | 110.2° | 109.1° |
| C7 | C6 | H4 | 122.0° | 122.1° |
| C6 | C7 | H5 | 124.9° | 125.4° |
| C7 | S | C5 | 89.3° | 90.3° |
| S | C7 | H5 | 124.9° | 125.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | N | C5 | 179.0° | 180.0° |
| O | C | N | C1 | 0.8° | 0.0° |
| O | C | C5 | N3 | 9.5° | 0.0° |
| O | C | C5 | S | 169.6° | 180.0° |
| O | C | N | H | 179.2° | 180.0° |
| C | N | C1 | H | 180.0° | 180.0° |
| C | N | C1 | N1 | 0.5° | 0.0° |
| C | N | C1 | N2 | 179.4° | 180.0° |
| N | C | C5 | N3 | 171.5° | 180.0° |
| N | C | C5 | S | 9.4° | 0.0° |
| N | C1 | N1 | N2 | 179.8° | 180.0° |
| N | C1 | N1 | C2 | 179.7° | 180.0° |
| N | C1 | N2 | C4 | 179.4° | 180.0° |
| C1 | N | C | C5 | 179.8° | 180.0° |
| N | C1 | N2 | H3 | 0.6° | 0.0° |
| C1 | N1 | C2 | O1 | 179.4° | 179.9° |
| C1 | N1 | C2 | C3 | 0.3° | 0.0° |
| N1 | C1 | N2 | C4 | 0.4° | 0.0° |
| N1 | C1 | N2 | H3 | 179.6° | 180.0° |
| N1 | C1 | N | H | 179.5° | 180.0° |
| N1 | C2 | O1 | C3 | 179.7° | 179.9° |
| N1 | C2 | C3 | C4 | 0.4° | 0.0° |
| C2 | N1 | C1 | N2 | 0.1° | 0.0° |
| N1 | C2 | C3 | H1 | 179.7° | 180.0° |
| O1 | C2 | C3 | C4 | 179.3° | 179.9° |
| O1 | C2 | C3 | H1 | 0.6° | 0.1° |
| C2 | C3 | C4 | H1 | 180.0° | 180.0° |
| C2 | C3 | C4 | N2 | 0.1° | 0.0° |
| C2 | C3 | C4 | H2 | 179.9° | 180.0° |
| C3 | C4 | N2 | H2 | 180.0° | 180.0° |
| C3 | C4 | N2 | C1 | 0.3° | 0.0° |
| C3 | C4 | N2 | H3 | 179.7° | 180.0° |
| C4 | N2 | C1 | H3 | 180.0° | 180.0° |
| N2 | C4 | C3 | H1 | 180.0° | 180.0° |
| C1 | N2 | C4 | H2 | 179.7° | 180.0° |
| N2 | C1 | N | H | 0.6° | 0.0° |
| C | C5 | N3 | S | 179.2° | 180.0° |
| C | C5 | N3 | C6 | 179.0° | 180.0° |
| C | C5 | S | C7 | 179.0° | 180.0° |
| C5 | C | N | H | 0.2° | 0.0° |
| C5 | N3 | C6 | C7 | 0.1° | 0.0° |
| N3 | C5 | S | C7 | 0.2° | 0.0° |
| C5 | N3 | C6 | H4 | 180.0° | 180.0° |
| N3 | C6 | C7 | H4 | 180.0° | 180.0° |
| N3 | C6 | C7 | S | 0.1° | 0.0° |
| C6 | N3 | C5 | S | 0.2° | 0.0° |
| N3 | C6 | C7 | H5 | 180.0° | 179.9° |
| C6 | C7 | S | H5 | 180.0° | 179.9° |
| C6 | C7 | S | C5 | 0.1° | 0.0° |
| S | C7 | C6 | H4 | 179.9° | 180.0° |
| C5 | S | C7 | H5 | 179.9° | 179.9° |
| H2 | C4 | C3 | H1 | 0.0° | 0.0° |
| H2 | C4 | N2 | H3 | 0.3° | 0.0° |
| H4 | C6 | C7 | H5 | 0.1° | 0.1° |
