6V9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C21 | sing | 1.31Å | 1.36Å | Aromatic |
| N | C1 | doub | 1.29Å | 1.34Å | Aromatic |
| C21 | C3 | doub | 1.37Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C1 | S | sing | 1.71Å | 1.77Å | Aromatic |
| C3 | C | sing | 1.46Å | 1.48Å | |
| C3 | S | sing | 1.76Å | 1.74Å | Aromatic |
| C | O | doub | 1.22Å | 1.23Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.08Å | 1.08Å | |
| C | OXT | sing | 1.35Å | 1.31Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | N | C1 | 114.4° | 117.5° |
| N | C21 | C3 | 115.8° | 113.9° |
| N | C21 | H5 | 122.1° | 123.0° |
| N | C1 | C2 | 125.7° | 124.7° |
| N | C1 | S | 110.3° | 110.6° |
| C21 | C3 | C | 132.5° | 126.2° |
| C21 | C3 | S | 108.5° | 107.7° |
| C3 | C21 | H5 | 122.1° | 123.1° |
| C2 | C1 | S | 124.0° | 124.7° |
| C1 | C2 | H1 | 109.5° | 109.5° |
| C1 | C2 | H6 | 109.5° | 109.4° |
| C1 | C2 | H3 | 109.4° | 109.5° |
| C1 | S | C3 | 91.0° | 90.3° |
| C | C3 | S | 118.9° | 126.2° |
| C3 | C | O | 120.7° | 120.0° |
| C3 | C | OXT | 118.9° | 120.0° |
| O | C | OXT | 120.2° | 120.0° |
| H1 | C2 | H6 | 109.4° | 109.5° |
| H1 | C2 | H3 | 109.5° | 109.4° |
| H6 | C2 | H3 | 109.5° | 109.5° |
| C | OXT | HXT | 109.5° | 117.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C21 | C3 | H5 | 180.0° | 179.9° |
| C21 | N | C1 | C2 | 177.4° | 180.0° |
| C21 | N | C1 | S | 0.8° | 0.3° |
| N | C21 | C3 | C | 176.0° | 180.0° |
| N | C21 | C3 | S | 1.2° | 0.2° |
| C1 | N | C21 | C3 | 1.4° | 0.1° |
| N | C1 | C2 | S | 178.0° | 179.7° |
| N | C1 | S | C3 | 0.1° | 0.3° |
| N | C1 | C2 | H1 | 0.0° | 90.3° |
| N | C1 | C2 | H6 | 120.0° | 29.7° |
| N | C1 | C2 | H3 | 120.0° | 149.7° |
| C1 | N | C21 | H5 | 178.6° | 180.0° |
| C21 | C3 | S | C1 | 0.6° | 0.3° |
| C21 | C3 | C | S | 177.0° | 179.8° |
| C21 | C3 | C | O | 168.6° | 0.2° |
| C21 | C3 | C | OXT | 15.7° | 179.7° |
| C2 | C1 | S | C3 | 178.1° | 180.0° |
| C1 | C2 | H1 | H6 | 120.0° | 120.0° |
| C1 | C2 | H1 | H3 | 120.0° | 120.0° |
| C1 | C2 | H6 | H3 | 120.0° | 120.0° |
| C1 | S | C3 | C | 177.1° | 179.9° |
| S | C1 | C2 | H1 | 178.0° | 90.0° |
| S | C1 | C2 | H6 | 62.0° | 150.0° |
| S | C1 | C2 | H3 | 58.0° | 30.0° |
| C3 | C | O | OXT | 175.6° | 180.0° |
| C | C3 | C21 | H5 | 4.0° | 0.0° |
| C3 | C | OXT | HXT | 175.7° | 180.0° |
| S | C3 | C | O | 14.3° | 180.0° |
| S | C3 | C21 | H5 | 178.8° | 179.8° |
| S | C3 | C | OXT | 161.4° | 0.0° |
| O | C | OXT | HXT | 0.0° | 0.0° |
| H1 | C2 | H6 | H3 | 120.0° | 120.0° |
