A1AM4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.43Å | |
| O | C1 | sing | 1.36Å | 1.37Å | |
| C1 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | N | sing | 1.40Å | 1.41Å | |
| N | C7 | sing | 1.35Å | 1.34Å | |
| C7 | S | doub | 1.71Å | 1.69Å | |
| N1 | C7 | sing | 1.35Å | 1.33Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| N1 | H9 | sing | 0.97Å | 1.00Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| N | H7 | sing | 0.97Å | 1.00Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 117.7° | 117.0° |
| O | C | H1 | 109.5° | 109.5° |
| O | C | H2 | 109.5° | 109.5° |
| O | C | H | 109.5° | 109.5° |
| O | C1 | C2 | 124.7° | 120.1° |
| O | C1 | C6 | 114.9° | 120.1° |
| C1 | C2 | C3 | 119.6° | 120.0° |
| C2 | C1 | C6 | 120.4° | 119.8° |
| C1 | C2 | H3 | 120.2° | 120.0° |
| C2 | C3 | C4 | 120.4° | 120.2° |
| C3 | C2 | H3 | 120.2° | 120.0° |
| C2 | C3 | H4 | 119.8° | 119.9° |
| C3 | C4 | C5 | 120.4° | 120.2° |
| C3 | C4 | H5 | 119.8° | 119.9° |
| C4 | C3 | H4 | 119.8° | 119.9° |
| C4 | C5 | C6 | 119.8° | 119.9° |
| C5 | C4 | H5 | 119.8° | 119.8° |
| C4 | C5 | H6 | 120.1° | 120.1° |
| C5 | C6 | C1 | 119.4° | 119.8° |
| C5 | C6 | N | 122.6° | 120.1° |
| C6 | C5 | H6 | 120.1° | 120.0° |
| C1 | C6 | N | 117.9° | 120.1° |
| C6 | N | C7 | 127.1° | 120.0° |
| C6 | N | H7 | 116.5° | 119.9° |
| N | C7 | S | 119.5° | 120.0° |
| N | C7 | N1 | 117.4° | 120.0° |
| C7 | N | H7 | 116.4° | 120.0° |
| S | C7 | N1 | 123.1° | 120.0° |
| C7 | N1 | H8 | 120.0° | 120.0° |
| C7 | N1 | H9 | 120.0° | 120.0° |
| H8 | N1 | H9 | 120.0° | 120.0° |
| H1 | C | H2 | 109.4° | 109.4° |
| H1 | C | H | 109.5° | 109.4° |
| H2 | C | H | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 15.1° | 0.0° |
| C | O | C1 | C6 | 166.2° | 180.0° |
| O | C | H1 | H2 | 120.0° | 120.0° |
| O | C | H1 | H | 120.0° | 120.0° |
| O | C | H2 | H | 120.0° | 120.0° |
| O | C1 | C2 | C6 | 178.6° | 180.0° |
| O | C1 | C2 | C3 | 177.6° | 179.7° |
| O | C1 | C6 | C5 | 177.0° | 180.0° |
| O | C1 | C6 | N | 6.7° | 0.0° |
| C1 | O | C | H1 | 180.0° | 60.0° |
| C1 | O | C | H2 | 60.0° | 180.0° |
| C1 | O | C | H | 60.0° | 60.0° |
| O | C1 | C2 | H3 | 2.4° | 0.1° |
| C1 | C2 | C3 | H3 | 180.0° | 179.6° |
| C1 | C2 | C3 | C4 | 0.2° | 0.6° |
| C2 | C1 | C6 | C5 | 1.7° | 0.1° |
| C2 | C1 | C6 | N | 174.6° | 180.0° |
| C1 | C2 | C3 | H4 | 179.8° | 180.0° |
| C2 | C3 | C4 | H4 | 180.0° | 179.5° |
| C2 | C3 | C4 | C5 | 0.7° | 0.6° |
| C3 | C2 | C1 | C6 | 1.0° | 0.3° |
| C2 | C3 | C4 | H5 | 179.3° | 179.7° |
| C3 | C4 | C5 | H5 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 0.0° | 0.3° |
| C3 | C4 | C5 | H6 | 180.0° | 179.8° |
| C4 | C3 | C2 | H3 | 179.7° | 179.8° |
| C4 | C5 | C6 | H6 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 1.2° | 0.0° |
| C4 | C5 | C6 | N | 174.9° | 180.0° |
| C5 | C4 | C3 | H4 | 179.3° | 180.0° |
| C5 | C6 | C1 | N | 176.3° | 179.9° |
| C5 | C6 | N | C7 | 65.1° | 44.2° |
| C6 | C5 | C4 | H5 | 180.0° | 180.0° |
| C5 | C6 | N | H7 | 114.9° | 135.8° |
| C1 | C6 | N | C7 | 118.8° | 135.7° |
| C1 | C6 | C5 | H6 | 178.8° | 180.0° |
| C1 | C6 | N | H7 | 61.2° | 44.2° |
| C6 | C1 | C2 | H3 | 179.0° | 180.0° |
| C6 | N | C7 | H7 | 180.0° | 180.0° |
| C6 | N | C7 | S | 178.1° | 5.5° |
| C6 | N | C7 | N1 | 1.4° | 174.5° |
| N | C6 | C5 | H6 | 5.1° | 0.1° |
| N | C7 | S | N1 | 179.5° | 180.0° |
| N | C7 | N1 | H8 | 179.4° | 180.0° |
| N | C7 | N1 | H9 | 0.5° | 0.3° |
| S | C7 | N1 | H8 | 0.0° | 0.0° |
| S | C7 | N1 | H9 | 180.0° | 179.7° |
| S | C7 | N | H7 | 2.0° | 174.5° |
| C7 | N1 | H8 | H9 | 180.0° | 179.7° |
| N1 | C7 | N | H7 | 178.6° | 5.5° |
| H5 | C4 | C5 | H6 | 0.0° | 0.1° |
| H5 | C4 | C3 | H4 | 0.7° | 0.3° |
| H1 | C | H2 | H | 120.0° | 119.9° |
| H3 | C2 | C3 | H4 | 0.2° | 0.3° |
