4JM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C | S | sing | 1.81Å | 1.80Å | |
| C6 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| N | C4 | sing | 1.40Å | 1.38Å | |
| C4 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | S | sing | 1.76Å | 1.76Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| N | H5 | sing | 0.97Å | 1.00Å | |
| N | H6 | sing | 0.97Å | 1.00Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C5 | C4 | 120.9° | 120.0° |
| C5 | C6 | C1 | 120.3° | 120.0° |
| C6 | C5 | H3 | 119.5° | 120.0° |
| C5 | C6 | H4 | 119.8° | 120.0° |
| C5 | C4 | N | 120.9° | 120.0° |
| C5 | C4 | C3 | 118.2° | 120.0° |
| C4 | C5 | H3 | 119.6° | 120.0° |
| C | S | C1 | 104.7° | 103.0° |
| S | C | H7 | 109.5° | 109.5° |
| S | C | H8 | 109.5° | 109.5° |
| S | C | H9 | 109.5° | 109.5° |
| C6 | C1 | S | 125.5° | 120.0° |
| C6 | C1 | C2 | 119.4° | 120.0° |
| C1 | C6 | H4 | 119.9° | 120.0° |
| N | C4 | C3 | 120.9° | 120.0° |
| C4 | N | H5 | 109.5° | 120.0° |
| C4 | N | H6 | 109.5° | 120.0° |
| C4 | C3 | C2 | 120.9° | 120.0° |
| C4 | C3 | H2 | 119.6° | 119.9° |
| S | C1 | C2 | 115.1° | 120.0° |
| C1 | C2 | C3 | 120.4° | 120.0° |
| C1 | C2 | H1 | 119.8° | 120.0° |
| C3 | C2 | H1 | 119.8° | 120.0° |
| C2 | C3 | H2 | 119.6° | 120.0° |
| H5 | N | H6 | 109.4° | 120.0° |
| H7 | C | H8 | 109.5° | 109.4° |
| H7 | C | H9 | 109.4° | 109.5° |
| H8 | C | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C5 | C4 | H3 | 180.0° | 179.5° |
| C5 | C6 | C1 | H4 | 180.0° | 179.5° |
| C6 | C5 | C4 | N | 178.9° | 179.7° |
| C6 | C5 | C4 | C3 | 0.5° | 0.2° |
| C5 | C6 | C1 | S | 177.2° | 179.7° |
| C5 | C6 | C1 | C2 | 0.3° | 0.6° |
| C4 | C5 | C6 | C1 | 0.6° | 0.5° |
| C5 | C4 | N | C3 | 179.3° | 179.9° |
| C5 | C4 | C3 | C2 | 0.0° | 0.1° |
| C5 | C4 | C3 | H2 | 180.0° | 180.0° |
| C4 | C5 | C6 | H4 | 179.4° | 180.0° |
| C5 | C4 | N | H5 | 180.0° | 180.0° |
| C5 | C4 | N | H6 | 60.0° | 0.1° |
| C | S | C1 | C6 | 3.4° | 0.3° |
| C | S | C1 | C2 | 179.0° | 180.0° |
| S | C | H7 | H8 | 120.0° | 120.0° |
| S | C | H7 | H9 | 120.0° | 120.1° |
| S | C | H8 | H9 | 120.0° | 120.0° |
| C6 | C1 | S | C2 | 177.6° | 179.7° |
| C6 | C1 | C2 | C3 | 0.1° | 0.3° |
| C6 | C1 | C2 | H1 | 179.9° | 179.8° |
| C1 | C6 | C5 | H3 | 179.4° | 180.0° |
| N | C4 | C3 | C2 | 179.3° | 180.0° |
| N | C4 | C3 | H2 | 0.7° | 0.1° |
| N | C4 | C5 | H3 | 1.1° | 0.2° |
| C4 | N | H5 | H6 | 120.0° | 179.9° |
| C4 | C3 | C2 | C1 | 0.3° | 0.0° |
| C4 | C3 | C2 | H2 | 180.0° | 179.9° |
| C4 | C3 | C2 | H1 | 179.7° | 179.9° |
| C3 | C4 | C5 | H3 | 179.6° | 179.7° |
| C3 | C4 | N | H5 | 0.7° | 0.1° |
| C3 | C4 | N | H6 | 119.3° | 180.0° |
| S | C1 | C2 | C3 | 177.9° | 180.0° |
| S | C1 | C2 | H1 | 2.1° | 0.0° |
| S | C1 | C6 | H4 | 2.8° | 0.2° |
| C1 | S | C | H7 | 180.0° | 60.0° |
| C1 | S | C | H8 | 60.0° | 60.0° |
| C1 | S | C | H9 | 60.0° | 180.0° |
| C1 | C2 | C3 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | H2 | 179.7° | 180.0° |
| C2 | C1 | C6 | H4 | 179.7° | 180.0° |
| H1 | C2 | C3 | H2 | 0.3° | 0.0° |
| H3 | C5 | C6 | H4 | 0.6° | 0.5° |
| H7 | C | H8 | H9 | 120.0° | 119.9° |
