A4O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C5 | sing | 1.36Å | 1.37Å | |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C | sing | 1.39Å | 1.39Å | Aromatic |
| O1 | C3 | sing | 1.36Å | 1.34Å | |
| C3 | C2 | doub | 1.40Å | 1.41Å | Aromatic |
| C | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.40Å | 1.39Å | Aromatic |
| C2 | C6 | sing | 1.47Å | 1.46Å | |
| C6 | N | doub | 1.30Å | 1.28Å | |
| N | N1 | sing | 1.40Å | 1.37Å | |
| N1 | C7 | sing | 1.35Å | 1.35Å | |
| N2 | C7 | sing | 1.35Å | 1.26Å | |
| C7 | S | doub | 1.71Å | 1.67Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å | |
| N2 | H8 | sing | 0.97Å | 1.00Å | |
| C | H | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| O | H3 | sing | 0.97Å | 0.95Å | |
| O1 | H4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C5 | C4 | 123.8° | 119.9° |
| O | C5 | C | 116.6° | 119.9° |
| C5 | O | H3 | 109.5° | 114.0° |
| C5 | C4 | C3 | 120.6° | 120.1° |
| C4 | C5 | C | 119.5° | 120.2° |
| C5 | C4 | H2 | 119.7° | 119.9° |
| C4 | C3 | O1 | 118.8° | 120.1° |
| C4 | C3 | C2 | 120.3° | 119.8° |
| C3 | C4 | H2 | 119.7° | 120.0° |
| C5 | C | C1 | 120.1° | 120.2° |
| C5 | C | H | 120.0° | 119.9° |
| O1 | C3 | C2 | 120.7° | 120.1° |
| C3 | O1 | H4 | 109.5° | 114.0° |
| C3 | C2 | C1 | 117.8° | 119.7° |
| C3 | C2 | C6 | 121.9° | 120.1° |
| C | C1 | C2 | 121.7° | 120.0° |
| C1 | C | H | 120.0° | 119.8° |
| C | C1 | H1 | 119.1° | 120.0° |
| C1 | C2 | C6 | 120.3° | 120.1° |
| C2 | C1 | H1 | 119.2° | 120.0° |
| C2 | C6 | N | 116.9° | 119.9° |
| C2 | C6 | H5 | 121.6° | 120.0° |
| C6 | N | N1 | 119.0° | 120.0° |
| N | C6 | H5 | 121.6° | 120.1° |
| N | N1 | C7 | 119.2° | 120.0° |
| N | N1 | H6 | 120.4° | 120.0° |
| N1 | C7 | N2 | 117.0° | 120.0° |
| N1 | C7 | S | 120.0° | 120.0° |
| C7 | N1 | H6 | 120.4° | 120.0° |
| N2 | C7 | S | 123.0° | 120.0° |
| C7 | N2 | H7 | 120.0° | 120.0° |
| C7 | N2 | H8 | 120.0° | 120.0° |
| H7 | N2 | H8 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C5 | C4 | C | 175.7° | 179.8° |
| O | C5 | C4 | C3 | 174.7° | 179.9° |
| O | C5 | C | C1 | 175.8° | 179.8° |
| O | C5 | C4 | H2 | 5.3° | 0.3° |
| O | C5 | C | H | 4.2° | 0.2° |
| C5 | C4 | C3 | H2 | 180.0° | 179.7° |
| C5 | C4 | C3 | O1 | 174.9° | 180.0° |
| C5 | C4 | C3 | C2 | 0.1° | 0.1° |
| C4 | C5 | C | C1 | 0.2° | 0.5° |
| C4 | C5 | C | H | 179.8° | 180.0° |
| C4 | C5 | O | H3 | 180.0° | 90.0° |
| C3 | C4 | C5 | C | 1.0° | 0.3° |
| C4 | C3 | O1 | C2 | 175.0° | 180.0° |
| C4 | C3 | C2 | C1 | 2.0° | 0.0° |
| C4 | C3 | C2 | C6 | 179.2° | 179.8° |
| C4 | C3 | O1 | H4 | 180.0° | 90.0° |
| C5 | C | C1 | H | 180.0° | 179.5° |
| C5 | C | C1 | C2 | 1.7° | 0.4° |
| C | C5 | C4 | H2 | 179.0° | 180.0° |
| C5 | C | C1 | H1 | 178.2° | 179.5° |
| C | C5 | O | H3 | 4.2° | 89.8° |
| O1 | C3 | C2 | C1 | 173.0° | 180.0° |
| O1 | C3 | C2 | C6 | 5.8° | 0.2° |
| O1 | C3 | C4 | H2 | 5.1° | 0.3° |
| C3 | C2 | C1 | C | 2.8° | 0.2° |
| C3 | C2 | C1 | C6 | 178.8° | 179.8° |
| C3 | C2 | C6 | N | 172.7° | 0.3° |
| C2 | C3 | C4 | H2 | 179.8° | 179.7° |
| C3 | C2 | C6 | H5 | 7.4° | 179.7° |
| C3 | C2 | C1 | H1 | 177.2° | 179.7° |
| C2 | C3 | O1 | H4 | 5.0° | 90.0° |
| C | C1 | C2 | H1 | 180.0° | 179.9° |
| C | C1 | C2 | C6 | 178.4° | 180.0° |
| C1 | C2 | C6 | N | 6.1° | 180.0° |
| C1 | C2 | C6 | H5 | 173.8° | 0.0° |
| C2 | C1 | C | H | 178.3° | 180.0° |
| C2 | C6 | N | H5 | 180.0° | 180.0° |
| C2 | C6 | N | N1 | 163.5° | 180.0° |
| C6 | C2 | C1 | H1 | 1.7° | 0.0° |
| C6 | N | N1 | C7 | 154.7° | 180.0° |
| C6 | N | N1 | H6 | 25.3° | 0.3° |
| N | N1 | C7 | H6 | 180.0° | 179.7° |
| N | N1 | C7 | N2 | 23.6° | 0.2° |
| N | N1 | C7 | S | 158.2° | 179.7° |
| N1 | N | C6 | H5 | 16.5° | 0.0° |
| N1 | C7 | N2 | S | 178.1° | 179.9° |
| N1 | C7 | N2 | H7 | 178.1° | 0.0° |
| N1 | C7 | N2 | H8 | 1.9° | 180.0° |
| N2 | C7 | N1 | H6 | 156.4° | 180.0° |
| C7 | N2 | H7 | H8 | 180.0° | 180.0° |
| S | C7 | N1 | H6 | 21.7° | 0.0° |
| S | C7 | N2 | H7 | 0.0° | 180.0° |
| S | C7 | N2 | H8 | 180.0° | 0.0° |
| H | C | C1 | H1 | 1.8° | 0.0° |
