R9M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C5 | doub | 1.21Å | 1.25Å | |
| C3 | C2 | sing | 1.51Å | 1.49Å | |
| C3 | C4 | sing | 1.53Å | 1.50Å | |
| C5 | C4 | sing | 1.51Å | 1.50Å | |
| C5 | O1 | sing | 1.34Å | 1.26Å | |
| C2 | N | doub | 1.29Å | 1.29Å | Aromatic |
| C2 | S | sing | 1.71Å | 1.72Å | Aromatic |
| N | C | sing | 1.32Å | 1.37Å | Aromatic |
| S | C1 | sing | 1.76Å | 1.68Å | Aromatic |
| C | C1 | doub | 1.34Å | 1.34Å | Aromatic |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| O1 | H3 | sing | 0.97Å | 0.95Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.08Å | 1.08Å | |
| C | H7 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C5 | C4 | 117.7° | 120.0° |
| O | C5 | O1 | 127.6° | 120.0° |
| C2 | C3 | C4 | 110.3° | 109.5° |
| C3 | C2 | N | 124.8° | 124.9° |
| C3 | C2 | S | 120.6° | 125.0° |
| C2 | C3 | H4 | 109.2° | 109.5° |
| C2 | C3 | H5 | 109.2° | 109.4° |
| C3 | C4 | C5 | 116.2° | 109.5° |
| C3 | C4 | H1 | 107.8° | 109.5° |
| C3 | C4 | H2 | 107.8° | 109.4° |
| C4 | C3 | H4 | 109.3° | 109.5° |
| C4 | C3 | H5 | 109.3° | 109.5° |
| C4 | C5 | O1 | 114.5° | 120.0° |
| C5 | C4 | H1 | 107.8° | 109.5° |
| C5 | C4 | H2 | 107.8° | 109.5° |
| C5 | O1 | H3 | 109.5° | 117.0° |
| N | C2 | S | 114.6° | 110.2° |
| C2 | N | C | 109.8° | 117.1° |
| C2 | S | C1 | 89.5° | 90.3° |
| N | C | C1 | 115.9° | 114.5° |
| N | C | H7 | 122.1° | 122.8° |
| S | C1 | C | 110.3° | 107.9° |
| S | C1 | H6 | 124.9° | 126.0° |
| C | C1 | H6 | 124.8° | 126.1° |
| C1 | C | H7 | 122.1° | 122.7° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H4 | C3 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C5 | C4 | C3 | 13.8° | 0.0° |
| O | C5 | C4 | O1 | 175.6° | 180.0° |
| O | C5 | C4 | H1 | 107.2° | 120.0° |
| O | C5 | C4 | H2 | 134.8° | 120.0° |
| O | C5 | O1 | H3 | 0.0° | 0.0° |
| C2 | C3 | C4 | H4 | 120.1° | 120.0° |
| C2 | C3 | C4 | H5 | 120.1° | 119.9° |
| C2 | C3 | C4 | C5 | 174.9° | 180.0° |
| C3 | C2 | N | S | 177.4° | 179.8° |
| C3 | C2 | N | C | 178.1° | 179.8° |
| C3 | C2 | S | C1 | 178.2° | 180.0° |
| C2 | C3 | C4 | H1 | 54.0° | 60.0° |
| C2 | C3 | C4 | H2 | 64.1° | 60.1° |
| C2 | C3 | H4 | H5 | 119.6° | 119.9° |
| C3 | C4 | C5 | H1 | 121.0° | 120.0° |
| C3 | C4 | C5 | H2 | 121.0° | 120.0° |
| C3 | C4 | C5 | O1 | 170.5° | 180.0° |
| C4 | C3 | C2 | N | 106.9° | 90.1° |
| C4 | C3 | C2 | S | 70.3° | 89.7° |
| C3 | C4 | H1 | H2 | 116.9° | 120.0° |
| C4 | C3 | H4 | H5 | 119.7° | 120.1° |
| C5 | C4 | H1 | H2 | 116.9° | 120.0° |
| C4 | C5 | O1 | H3 | 175.1° | 180.0° |
| C5 | C4 | C3 | H4 | 65.0° | 60.0° |
| C5 | C4 | C3 | H5 | 54.8° | 60.0° |
| O1 | C5 | C4 | H1 | 68.5° | 60.0° |
| O1 | C5 | C4 | H2 | 49.5° | 60.0° |
| N | C2 | S | C1 | 0.7° | 0.2° |
| C2 | N | C | C1 | 0.5° | 0.4° |
| N | C2 | C3 | H4 | 13.2° | 30.0° |
| N | C2 | C3 | H5 | 133.0° | 150.0° |
| C2 | N | C | H7 | 179.5° | 180.0° |
| S | C2 | N | C | 0.8° | 0.4° |
| C2 | S | C1 | C | 0.4° | 0.0° |
| S | C2 | C3 | H4 | 169.6° | 150.2° |
| S | C2 | C3 | H5 | 49.8° | 30.3° |
| C2 | S | C1 | H6 | 179.6° | 180.0° |
| N | C | C1 | S | 0.0° | 0.2° |
| N | C | C1 | H7 | 180.0° | 179.6° |
| N | C | C1 | H6 | 180.0° | 179.7° |
| S | C1 | C | H6 | 180.0° | 180.0° |
| S | C1 | C | H7 | 180.0° | 179.8° |
| H1 | C4 | C3 | H4 | 174.0° | 180.0° |
| H1 | C4 | C3 | H5 | 66.2° | 60.0° |
| H2 | C4 | C3 | H4 | 56.0° | 60.0° |
| H2 | C4 | C3 | H5 | 175.8° | 180.0° |
| H6 | C1 | C | H7 | 0.0° | 0.2° |
