A65
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | sing | 1.51Å | 1.48Å | |
| C4 | C2 | doub | 1.36Å | 1.46Å | Aromatic |
| C4 | C1 | sing | 1.38Å | 1.50Å | Aromatic |
| C5 | O | sing | 1.43Å | 1.43Å | |
| C3 | S2 | sing | 1.81Å | 1.78Å | |
| C2 | S2 | sing | 1.76Å | 1.76Å | |
| C2 | S1 | sing | 1.72Å | 1.44Å | Aromatic |
| C1 | N | doub | 1.31Å | 1.38Å | Aromatic |
| C1 | S | sing | 1.76Å | 1.72Å | |
| S1 | N | sing | 1.70Å | 1.44Å | Aromatic |
| S | C | sing | 1.81Å | 1.79Å | |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| O | H6 | sing | 0.97Å | 0.95Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | C2 | 136.1° | 122.8° |
| C5 | C4 | C1 | 123.8° | 122.7° |
| C4 | C5 | O | 110.8° | 109.5° |
| C4 | C5 | H1 | 109.1° | 109.5° |
| C4 | C5 | H2 | 109.2° | 109.5° |
| C2 | C4 | C1 | 100.1° | 114.5° |
| C4 | C2 | S2 | 130.3° | 127.2° |
| C4 | C2 | S1 | 113.2° | 105.6° |
| C4 | C1 | N | 112.7° | 116.7° |
| C4 | C1 | S | 120.5° | 121.6° |
| O | C5 | H1 | 109.1° | 109.5° |
| O | C5 | H2 | 109.1° | 109.5° |
| C5 | O | H6 | 109.5° | 114.0° |
| C3 | S2 | C2 | 105.6° | 103.0° |
| S2 | C3 | H3 | 109.5° | 109.5° |
| S2 | C3 | H4 | 109.5° | 109.4° |
| S2 | C3 | H5 | 109.5° | 109.4° |
| S2 | C2 | S1 | 116.5° | 127.2° |
| C2 | S1 | N | 105.2° | 95.8° |
| N | C1 | S | 126.8° | 121.7° |
| C1 | N | S1 | 108.8° | 107.3° |
| C1 | S | C | 101.2° | 103.0° |
| S | C | H8 | 109.5° | 109.5° |
| S | C | H9 | 109.5° | 109.4° |
| S | C | H10 | 109.5° | 109.4° |
| H1 | C5 | H2 | 109.5° | 109.5° |
| H3 | C3 | H4 | 109.5° | 109.5° |
| H3 | C3 | H5 | 109.4° | 109.5° |
| H4 | C3 | H5 | 109.5° | 109.5° |
| H8 | C | H9 | 109.4° | 109.5° |
| H8 | C | H10 | 109.4° | 109.5° |
| H9 | C | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | C2 | C1 | 179.5° | 179.7° |
| C4 | C5 | O | H1 | 120.2° | 120.0° |
| C4 | C5 | O | H2 | 120.2° | 120.0° |
| C5 | C4 | C2 | S2 | 0.4° | 0.0° |
| C5 | C4 | C2 | S1 | 179.9° | 180.0° |
| C5 | C4 | C1 | N | 180.0° | 180.0° |
| C5 | C4 | C1 | S | 0.3° | 0.0° |
| C4 | C5 | H1 | H2 | 119.4° | 120.0° |
| C4 | C5 | O | H6 | 180.0° | 180.0° |
| C2 | C4 | C5 | O | 94.0° | 90.0° |
| C4 | C2 | S2 | C3 | 11.1° | 180.0° |
| C4 | C2 | S2 | S1 | 179.7° | 180.0° |
| C2 | C4 | C1 | N | 0.3° | 0.3° |
| C2 | C4 | C1 | S | 179.9° | 179.8° |
| C4 | C2 | S1 | N | 0.2° | 0.2° |
| C2 | C4 | C5 | H1 | 145.7° | 150.0° |
| C2 | C4 | C5 | H2 | 26.2° | 30.0° |
| C1 | C4 | C5 | O | 85.4° | 90.3° |
| C1 | C4 | C2 | S2 | 179.9° | 179.7° |
| C1 | C4 | C2 | S1 | 0.3° | 0.3° |
| C4 | C1 | N | S | 179.7° | 180.0° |
| C4 | C1 | N | S1 | 0.2° | 0.1° |
| C4 | C1 | S | C | 179.8° | 180.0° |
| C1 | C4 | C5 | H1 | 34.8° | 29.7° |
| C1 | C4 | C5 | H2 | 154.4° | 149.7° |
| O | C5 | H1 | H2 | 119.4° | 120.0° |
| C3 | S2 | C2 | S1 | 168.6° | 0.0° |
| S2 | C3 | H3 | H4 | 120.0° | 120.0° |
| S2 | C3 | H3 | H5 | 120.0° | 120.0° |
| S2 | C3 | H4 | H5 | 120.0° | 119.9° |
| S2 | C2 | S1 | N | 180.0° | 179.8° |
| C2 | S2 | C3 | H3 | 180.0° | 180.0° |
| C2 | S2 | C3 | H4 | 60.0° | 60.0° |
| C2 | S2 | C3 | H5 | 60.0° | 60.0° |
| C2 | S1 | N | C1 | 0.0° | 0.0° |
| N | C1 | S | C | 0.0° | 0.0° |
| S | C1 | N | S1 | 180.0° | 179.9° |
| C1 | S | C | H8 | 180.0° | 180.0° |
| C1 | S | C | H9 | 60.0° | 60.0° |
| C1 | S | C | H10 | 60.0° | 60.0° |
| S | C | H8 | H9 | 120.0° | 119.9° |
| S | C | H8 | H10 | 120.0° | 120.0° |
| S | C | H9 | H10 | 120.0° | 120.0° |
| H1 | C5 | O | H6 | 59.8° | 60.0° |
| H2 | C5 | O | H6 | 59.8° | 60.0° |
| H3 | C3 | H4 | H5 | 120.0° | 120.1° |
| H8 | C | H9 | H10 | 120.0° | 120.1° |
