R97
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.50Å | |
| C2 | C1 | doub | 1.34Å | 1.35Å | Aromatic |
| C2 | S | sing | 1.76Å | 1.59Å | Aromatic |
| C1 | N | sing | 1.32Å | 1.38Å | Aromatic |
| S | C3 | sing | 1.71Å | 1.66Å | Aromatic |
| N | C3 | doub | 1.29Å | 1.30Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.50Å | |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | N1 | sing | 1.32Å | 1.34Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| N1 | C9 | doub | 1.32Å | 1.34Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.37Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 126.4° | 122.7° |
| C | C1 | N | 119.2° | 122.7° |
| C1 | C | H7 | 109.5° | 109.5° |
| C1 | C | H8 | 109.5° | 109.5° |
| C1 | C | H9 | 109.5° | 109.5° |
| C1 | C2 | S | 111.2° | 107.9° |
| C2 | C1 | N | 114.4° | 114.6° |
| C1 | C2 | H10 | 124.4° | 126.1° |
| C2 | S | C3 | 91.8° | 90.2° |
| S | C2 | H10 | 124.4° | 126.0° |
| C1 | N | C3 | 107.8° | 117.1° |
| S | C3 | N | 114.8° | 110.2° |
| S | C3 | C4 | 121.6° | 124.9° |
| N | C3 | C4 | 123.6° | 125.0° |
| C3 | C4 | C5 | 112.0° | 109.4° |
| C3 | C4 | H1 | 108.8° | 109.5° |
| C3 | C4 | H2 | 108.8° | 109.5° |
| C4 | C5 | C6 | 121.9° | 119.6° |
| C4 | C5 | N1 | 115.8° | 119.7° |
| C5 | C4 | H1 | 108.8° | 109.4° |
| C5 | C4 | H2 | 108.8° | 109.5° |
| C6 | C5 | N1 | 122.2° | 120.8° |
| C5 | C6 | C7 | 118.5° | 119.2° |
| C5 | C6 | H3 | 120.7° | 120.5° |
| C5 | N1 | C9 | 117.8° | 121.8° |
| C6 | C7 | C8 | 119.8° | 118.4° |
| C7 | C6 | H3 | 120.7° | 120.4° |
| C6 | C7 | H4 | 120.1° | 120.8° |
| N1 | C9 | C8 | 123.6° | 120.8° |
| N1 | C9 | H6 | 118.2° | 119.7° |
| C7 | C8 | C9 | 118.0° | 119.1° |
| C8 | C7 | H4 | 120.1° | 120.8° |
| C7 | C8 | H5 | 121.0° | 120.5° |
| C9 | C8 | H5 | 121.0° | 120.4° |
| C8 | C9 | H6 | 118.2° | 119.6° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H7 | C | H8 | 109.5° | 109.4° |
| H7 | C | H9 | 109.5° | 109.4° |
| H8 | C | H9 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | N | 178.6° | 179.7° |
| C | C1 | C2 | S | 178.5° | 179.9° |
| C | C1 | N | C3 | 178.7° | 180.0° |
| C1 | C | H7 | H8 | 120.0° | 120.0° |
| C1 | C | H7 | H9 | 120.0° | 120.1° |
| C1 | C | H8 | H9 | 120.0° | 120.1° |
| C | C1 | C2 | H10 | 1.5° | 0.0° |
| C1 | C2 | S | H10 | 180.0° | 179.9° |
| C1 | C2 | S | C3 | 0.1° | 0.3° |
| C2 | C1 | N | C3 | 0.0° | 0.3° |
| C2 | C1 | C | H7 | 178.5° | 90.3° |
| C2 | C1 | C | H8 | 58.5° | 29.7° |
| C2 | C1 | C | H9 | 61.4° | 149.7° |
| S | C2 | C1 | N | 0.1° | 0.4° |
| C2 | S | C3 | N | 0.1° | 0.1° |
| C2 | S | C3 | C4 | 179.5° | 179.9° |
| C1 | N | C3 | S | 0.0° | 0.0° |
| C1 | N | C3 | C4 | 179.5° | 180.0° |
| N | C1 | C | H7 | 0.0° | 90.1° |
| N | C1 | C | H8 | 120.0° | 149.9° |
| N | C1 | C | H9 | 120.0° | 29.9° |
| N | C1 | C2 | H10 | 179.9° | 179.7° |
| S | C3 | N | C4 | 179.6° | 180.0° |
| S | C3 | C4 | C5 | 87.3° | 90.0° |
| S | C3 | C4 | H1 | 152.3° | 150.0° |
| S | C3 | C4 | H2 | 33.1° | 30.0° |
| C3 | S | C2 | H10 | 179.9° | 179.8° |
| N | C3 | C4 | C5 | 93.2° | 90.0° |
| N | C3 | C4 | H1 | 27.2° | 30.0° |
| N | C3 | C4 | H2 | 146.5° | 150.0° |
| C3 | C4 | C5 | H1 | 120.4° | 119.9° |
| C3 | C4 | C5 | H2 | 120.4° | 120.0° |
| C3 | C4 | C5 | C6 | 10.6° | 125.0° |
| C3 | C4 | C5 | N1 | 168.2° | 55.3° |
| C3 | C4 | H1 | H2 | 118.9° | 120.0° |
| C4 | C5 | C6 | N1 | 178.7° | 179.7° |
| C4 | C5 | C6 | C7 | 177.4° | 180.0° |
| C4 | C5 | N1 | C9 | 177.1° | 180.0° |
| C5 | C4 | H1 | H2 | 118.8° | 120.1° |
| C4 | C5 | C6 | H3 | 2.7° | 0.0° |
| C5 | C6 | C7 | H3 | 180.0° | 180.0° |
| C6 | C5 | N1 | C9 | 1.6° | 0.3° |
| C5 | C6 | C7 | C8 | 0.0° | 0.0° |
| C6 | C5 | C4 | H1 | 109.8° | 115.0° |
| C6 | C5 | C4 | H2 | 130.9° | 5.0° |
| C5 | C6 | C7 | H4 | 180.0° | 180.0° |
| N1 | C5 | C6 | C7 | 1.3° | 0.3° |
| C5 | N1 | C9 | C8 | 0.6° | 0.0° |
| N1 | C5 | C4 | H1 | 71.5° | 64.7° |
| N1 | C5 | C4 | H2 | 47.8° | 175.3° |
| N1 | C5 | C6 | H3 | 178.7° | 179.7° |
| C5 | N1 | C9 | H6 | 179.4° | 180.0° |
| C6 | C7 | C8 | H4 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 1.0° | 0.3° |
| C6 | C7 | C8 | H5 | 179.1° | 180.0° |
| N1 | C9 | C8 | C7 | 0.7° | 0.3° |
| N1 | C9 | C8 | H6 | 180.0° | 180.0° |
| N1 | C9 | C8 | H5 | 179.4° | 180.0° |
| C7 | C8 | C9 | H5 | 180.0° | 179.7° |
| C8 | C7 | C6 | H3 | 180.0° | 180.0° |
| C7 | C8 | C9 | H6 | 179.3° | 179.7° |
| C9 | C8 | C7 | H4 | 179.0° | 179.8° |
| H3 | C6 | C7 | H4 | 0.0° | 0.1° |
| H4 | C7 | C8 | H5 | 0.9° | 0.0° |
| H5 | C8 | C9 | H6 | 0.6° | 0.0° |
| H7 | C | H8 | H9 | 120.0° | 119.9° |
