5Q5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S | C7 | doub | 1.71Å | 1.69Å | |
| N | C7 | sing | 1.35Å | 1.34Å | |
| N | C6 | sing | 1.40Å | 1.41Å | |
| C7 | N1 | sing | 1.35Å | 1.34Å | |
| C6 | C1 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C | C1 | sing | 1.51Å | 1.50Å | |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| N | H5 | sing | 0.97Å | 1.00Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.08Å | 1.08Å | |
| C2 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S | C7 | N | 119.3° | 120.0° |
| S | C7 | N1 | 121.9° | 120.0° |
| C7 | N | C6 | 128.6° | 120.0° |
| N | C7 | N1 | 118.4° | 120.0° |
| C7 | N | H5 | 115.7° | 120.0° |
| N | C6 | C1 | 119.7° | 120.1° |
| N | C6 | C5 | 119.0° | 120.1° |
| C6 | N | H5 | 115.7° | 120.0° |
| C7 | N1 | H1 | 120.0° | 120.0° |
| C7 | N1 | H2 | 120.0° | 120.0° |
| C1 | C6 | C5 | 121.2° | 119.9° |
| C6 | C1 | C | 122.0° | 120.0° |
| C6 | C1 | C2 | 117.6° | 119.9° |
| C6 | C5 | C4 | 119.5° | 119.9° |
| C6 | C5 | H4 | 120.2° | 120.0° |
| C | C1 | C2 | 120.4° | 120.1° |
| C1 | C | H6 | 109.5° | 109.5° |
| C1 | C | H7 | 109.5° | 109.4° |
| C1 | C | H8 | 109.5° | 109.5° |
| C1 | C2 | C3 | 121.3° | 120.1° |
| C1 | C2 | H10 | 119.4° | 119.9° |
| C5 | C4 | C3 | 120.2° | 120.1° |
| C5 | C4 | H3 | 119.9° | 120.0° |
| C4 | C5 | H4 | 120.2° | 120.1° |
| C2 | C3 | C4 | 120.1° | 120.1° |
| C2 | C3 | H9 | 119.9° | 120.0° |
| C3 | C2 | H10 | 119.3° | 120.0° |
| C3 | C4 | H3 | 119.9° | 119.9° |
| C4 | C3 | H9 | 120.0° | 119.9° |
| H1 | N1 | H2 | 120.0° | 120.0° |
| H6 | C | H7 | 109.5° | 109.4° |
| H6 | C | H8 | 109.5° | 109.5° |
| H7 | C | H8 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S | C7 | N | N1 | 173.5° | 179.9° |
| S | C7 | N | C6 | 164.4° | 4.4° |
| S | C7 | N1 | H1 | 0.0° | 0.0° |
| S | C7 | N1 | H2 | 180.0° | 179.7° |
| S | C7 | N | H5 | 15.6° | 175.7° |
| C7 | N | C6 | H5 | 180.0° | 180.0° |
| C7 | N | C6 | C1 | 83.7° | 132.6° |
| C7 | N | C6 | C5 | 93.4° | 47.5° |
| N | C7 | N1 | H1 | 173.4° | 179.9° |
| N | C7 | N1 | H2 | 6.6° | 0.2° |
| C6 | N | C7 | N1 | 9.1° | 175.7° |
| N | C6 | C1 | C5 | 177.1° | 179.9° |
| N | C6 | C1 | C | 0.7° | 0.0° |
| N | C6 | C1 | C2 | 177.4° | 180.0° |
| N | C6 | C5 | C4 | 176.1° | 180.0° |
| N | C6 | C5 | H4 | 3.9° | 0.1° |
| C7 | N1 | H1 | H2 | 180.0° | 179.7° |
| N1 | C7 | N | H5 | 170.9° | 4.3° |
| C6 | C1 | C | C2 | 176.6° | 180.0° |
| C1 | C6 | C5 | C4 | 1.0° | 0.1° |
| C6 | C1 | C2 | C3 | 1.3° | 0.1° |
| C1 | C6 | C5 | H4 | 179.0° | 180.0° |
| C1 | C6 | N | H5 | 96.3° | 47.4° |
| C6 | C1 | C | H6 | 91.7° | 90.0° |
| C6 | C1 | C | H7 | 148.2° | 150.0° |
| C6 | C1 | C | H8 | 28.3° | 30.0° |
| C6 | C1 | C2 | H10 | 178.7° | 180.0° |
| C5 | C6 | C1 | C | 176.4° | 179.9° |
| C5 | C6 | C1 | C2 | 0.3° | 0.1° |
| C6 | C5 | C4 | H4 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 1.4° | 0.0° |
| C6 | C5 | C4 | H3 | 178.7° | 179.8° |
| C5 | C6 | N | H5 | 86.6° | 132.6° |
| C | C1 | C2 | C3 | 175.5° | 180.0° |
| C1 | C | H6 | H7 | 120.0° | 119.9° |
| C1 | C | H6 | H8 | 120.0° | 120.0° |
| C1 | C | H7 | H8 | 120.0° | 120.0° |
| C | C1 | C2 | H10 | 4.6° | 0.0° |
| C1 | C2 | C3 | H10 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 1.0° | 0.0° |
| C2 | C1 | C | H6 | 91.6° | 90.0° |
| C2 | C1 | C | H7 | 28.4° | 30.0° |
| C2 | C1 | C | H8 | 148.4° | 150.0° |
| C1 | C2 | C3 | H9 | 179.0° | 179.7° |
| C5 | C4 | C3 | C2 | 0.4° | 0.0° |
| C5 | C4 | C3 | H3 | 180.0° | 179.8° |
| C5 | C4 | C3 | H9 | 179.6° | 179.7° |
| C2 | C3 | C4 | H9 | 180.0° | 179.7° |
| C2 | C3 | C4 | H3 | 179.6° | 179.8° |
| C3 | C4 | C5 | H4 | 178.6° | 180.0° |
| C4 | C3 | C2 | H10 | 179.0° | 180.0° |
| H3 | C4 | C5 | H4 | 1.4° | 0.3° |
| H3 | C4 | C3 | H9 | 0.4° | 0.0° |
| H6 | C | H7 | H8 | 120.0° | 120.0° |
| H9 | C3 | C2 | H10 | 1.0° | 0.2° |
