A3X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C1 | sing | 1.36Å | 1.36Å | |
| C2 | C1 | doub | 1.39Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C | sing | 1.39Å | 1.41Å | Aromatic |
| C3 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C | O1 | sing | 1.36Å | 1.37Å | |
| C | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| O1 | C9 | sing | 1.43Å | 1.43Å | |
| C4 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | C6 | sing | 1.47Å | 1.49Å | |
| C6 | C8 | sing | 1.51Å | 1.49Å | |
| C6 | N | doub | 1.30Å | 1.29Å | |
| N | N1 | sing | 1.40Å | 1.37Å | |
| N2 | C7 | sing | 1.35Å | 1.31Å | |
| N1 | C7 | sing | 1.35Å | 1.35Å | |
| C7 | S | doub | 1.71Å | 1.68Å | |
| N2 | H4 | sing | 0.97Å | 1.00Å | |
| N2 | H5 | sing | 0.97Å | 1.00Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| O | H9 | sing | 0.97Å | 0.95Å | |
| C2 | H | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| N1 | H3 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C1 | C2 | 118.5° | 119.9° |
| O | C1 | C | 121.6° | 119.9° |
| C1 | O | H9 | 109.5° | 114.0° |
| C1 | C2 | C3 | 120.6° | 120.1° |
| C2 | C1 | C | 119.5° | 120.2° |
| C1 | C2 | H | 119.7° | 119.9° |
| C2 | C3 | C4 | 120.8° | 120.0° |
| C2 | C3 | H1 | 119.6° | 120.0° |
| C3 | C2 | H | 119.7° | 120.0° |
| C1 | C | O1 | 114.0° | 120.0° |
| C1 | C | C5 | 119.8° | 120.0° |
| C3 | C4 | C5 | 119.1° | 119.8° |
| C3 | C4 | C6 | 120.3° | 120.1° |
| C4 | C3 | H1 | 119.6° | 120.0° |
| O1 | C | C5 | 126.2° | 120.0° |
| C | O1 | C9 | 119.4° | 117.0° |
| C | C5 | C4 | 120.2° | 119.8° |
| C | C5 | H2 | 119.9° | 120.1° |
| O1 | C9 | H10 | 109.5° | 109.5° |
| O1 | C9 | H11 | 109.4° | 109.5° |
| O1 | C9 | H12 | 109.4° | 109.5° |
| C5 | C4 | C6 | 120.4° | 120.1° |
| C4 | C5 | H2 | 119.9° | 120.1° |
| C4 | C6 | C8 | 120.4° | 120.0° |
| C4 | C6 | N | 115.9° | 120.0° |
| C8 | C6 | N | 123.6° | 120.0° |
| C6 | C8 | H6 | 109.5° | 109.5° |
| C6 | C8 | H7 | 109.5° | 109.5° |
| C6 | C8 | H8 | 109.5° | 109.4° |
| C6 | N | N1 | 117.2° | 120.0° |
| N | N1 | C7 | 119.5° | 120.0° |
| N | N1 | H3 | 120.3° | 120.0° |
| N2 | C7 | N1 | 117.6° | 120.0° |
| N2 | C7 | S | 123.2° | 120.0° |
| C7 | N2 | H4 | 120.0° | 119.9° |
| C7 | N2 | H5 | 120.0° | 120.0° |
| N1 | C7 | S | 119.1° | 120.0° |
| C7 | N1 | H3 | 120.2° | 120.0° |
| H4 | N2 | H5 | 120.0° | 120.0° |
| H10 | C9 | H11 | 109.5° | 109.4° |
| H10 | C9 | H12 | 109.4° | 109.5° |
| H11 | C9 | H12 | 109.5° | 109.5° |
| H6 | C8 | H7 | 109.5° | 109.5° |
| H6 | C8 | H8 | 109.5° | 109.5° |
| H7 | C8 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C1 | C2 | C | 173.3° | 179.7° |
| O | C1 | C2 | C3 | 170.3° | 179.8° |
| O | C1 | C | O1 | 10.6° | 0.0° |
| O | C1 | C | C5 | 169.3° | 180.0° |
| O | C1 | C2 | H | 9.7° | 0.4° |
| C1 | C2 | C3 | H | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.3° | 0.1° |
| C2 | C1 | C | O1 | 176.3° | 179.7° |
| C2 | C1 | C | C5 | 3.7° | 0.3° |
| C1 | C2 | C3 | H1 | 179.7° | 179.7° |
| C2 | C1 | O | H9 | 180.0° | 89.7° |
| C3 | C2 | C1 | C | 2.9° | 0.1° |
| C2 | C3 | C4 | H1 | 180.0° | 179.6° |
| C2 | C3 | C4 | C5 | 1.5° | 0.3° |
| C2 | C3 | C4 | C6 | 173.6° | 179.7° |
| C1 | C | O1 | C5 | 179.9° | 180.0° |
| C1 | C | O1 | C9 | 174.7° | 180.0° |
| C1 | C | C5 | C4 | 1.9° | 0.6° |
| C1 | C | C5 | H2 | 178.1° | 180.0° |
| C | C1 | O | H9 | 6.9° | 89.9° |
| C | C1 | C2 | H | 177.1° | 180.0° |
| C3 | C4 | C5 | C | 0.7° | 0.6° |
| C3 | C4 | C5 | C6 | 175.1° | 179.9° |
| C3 | C4 | C6 | C8 | 52.2° | 0.0° |
| C3 | C4 | C6 | N | 126.1° | 180.0° |
| C3 | C4 | C5 | H2 | 179.3° | 180.0° |
| C4 | C3 | C2 | H | 179.7° | 180.0° |
| O1 | C | C5 | C4 | 178.1° | 179.4° |
| O1 | C | C5 | H2 | 1.8° | 0.1° |
| C | O1 | C9 | H10 | 180.0° | 179.9° |
| C | O1 | C9 | H11 | 60.0° | 60.0° |
| C | O1 | C9 | H12 | 60.0° | 60.0° |
| C5 | C | O1 | C9 | 5.3° | 0.0° |
| C | C5 | C4 | H2 | 180.0° | 179.5° |
| C | C5 | C4 | C6 | 174.4° | 179.5° |
| O1 | C9 | H10 | H11 | 120.0° | 120.0° |
| O1 | C9 | H10 | H12 | 120.0° | 120.1° |
| O1 | C9 | H11 | H12 | 120.0° | 120.1° |
| C5 | C4 | C6 | C8 | 122.9° | 180.0° |
| C5 | C4 | C6 | N | 58.8° | 0.0° |
| C5 | C4 | C3 | H1 | 178.5° | 180.0° |
| C4 | C6 | C8 | N | 178.2° | 180.0° |
| C4 | C6 | N | N1 | 168.5° | 180.0° |
| C6 | C4 | C3 | H1 | 6.4° | 0.1° |
| C6 | C4 | C5 | H2 | 5.6° | 0.0° |
| C4 | C6 | C8 | H6 | 180.0° | 90.0° |
| C4 | C6 | C8 | H7 | 60.0° | 30.0° |
| C4 | C6 | C8 | H8 | 60.0° | 150.0° |
| C8 | C6 | N | N1 | 13.3° | 0.0° |
| C6 | C8 | H6 | H7 | 120.0° | 120.0° |
| C6 | C8 | H6 | H8 | 120.0° | 120.0° |
| C6 | C8 | H7 | H8 | 120.0° | 119.9° |
| C6 | N | N1 | C7 | 159.0° | 180.0° |
| N | C6 | C8 | H6 | 1.8° | 90.0° |
| N | C6 | C8 | H7 | 121.8° | 150.0° |
| N | C6 | C8 | H8 | 118.2° | 30.0° |
| C6 | N | N1 | H3 | 21.0° | 0.0° |
| N | N1 | C7 | N2 | 4.8° | 0.1° |
| N | N1 | C7 | H3 | 180.0° | 180.0° |
| N | N1 | C7 | S | 174.1° | 180.0° |
| N2 | C7 | N1 | S | 178.9° | 179.9° |
| C7 | N2 | H4 | H5 | 180.0° | 179.9° |
| N2 | C7 | N1 | H3 | 175.2° | 180.0° |
| N1 | C7 | N2 | H4 | 178.8° | 180.0° |
| N1 | C7 | N2 | H5 | 1.2° | 0.1° |
| S | C7 | N2 | H4 | 0.0° | 0.1° |
| S | C7 | N2 | H5 | 180.0° | 180.0° |
| S | C7 | N1 | H3 | 5.9° | 0.1° |
| H1 | C3 | C2 | H | 0.3° | 0.4° |
| H10 | C9 | H11 | H12 | 120.0° | 120.0° |
| H6 | C8 | H7 | H8 | 120.0° | 120.1° |
