QYE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C7 | sing | 1.75Å | 1.72Å | Aromatic |
| S1 | C4 | sing | 1.76Å | 1.73Å | Aromatic |
| CL1 | C3 | sing | 1.74Å | 1.74Å | |
| C7 | C6 | doub | 1.32Å | 1.35Å | Aromatic |
| C4 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.36Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.45Å | 1.45Å | Aromatic |
| C5 | C1 | doub | 1.42Å | 1.41Å | Aromatic |
| C2 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| C1 | N2 | sing | 1.32Å | 1.36Å | Aromatic |
| C1 | N1 | sing | 1.39Å | 1.33Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | S1 | C4 | 91.1° | 92.2° |
| S1 | C7 | C6 | 113.2° | 111.4° |
| S1 | C7 | H5 | 123.4° | 124.4° |
| S1 | C4 | C3 | 128.8° | 131.5° |
| S1 | C4 | C5 | 111.8° | 109.7° |
| CL1 | C3 | C4 | 121.0° | 120.3° |
| CL1 | C3 | C2 | 120.5° | 120.4° |
| C7 | C6 | C5 | 112.4° | 114.8° |
| C7 | C6 | H4 | 123.8° | 122.6° |
| C6 | C7 | H5 | 123.4° | 124.2° |
| C3 | C4 | C5 | 119.4° | 118.8° |
| C4 | C3 | C2 | 118.6° | 119.4° |
| C4 | C5 | C6 | 110.9° | 111.9° |
| C4 | C5 | C1 | 119.1° | 117.8° |
| C3 | C2 | N2 | 122.6° | 121.2° |
| C3 | C2 | H3 | 118.7° | 119.4° |
| C6 | C5 | C1 | 130.0° | 130.3° |
| C5 | C6 | H4 | 123.8° | 122.5° |
| C5 | C1 | N2 | 119.8° | 120.5° |
| C5 | C1 | N1 | 122.8° | 119.7° |
| C2 | N2 | C1 | 120.5° | 122.3° |
| N2 | C2 | H3 | 118.7° | 119.4° |
| N2 | C1 | N1 | 117.4° | 119.8° |
| C1 | N1 | H1 | 109.5° | 120.0° |
| C1 | N1 | H2 | 109.5° | 120.0° |
| H1 | N1 | H2 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C7 | C6 | H5 | 180.0° | 180.0° |
| C7 | S1 | C4 | C3 | 176.3° | 179.4° |
| C7 | S1 | C4 | C5 | 3.4° | 0.0° |
| S1 | C7 | C6 | C5 | 8.1° | 0.1° |
| S1 | C7 | C6 | H4 | 171.9° | 180.0° |
| S1 | C4 | C3 | CL1 | 1.1° | 0.3° |
| C4 | S1 | C7 | C6 | 6.7° | 0.1° |
| S1 | C4 | C3 | C5 | 179.6° | 179.4° |
| S1 | C4 | C3 | C2 | 179.6° | 179.9° |
| S1 | C4 | C5 | C6 | 0.4° | 0.0° |
| S1 | C4 | C5 | C1 | 179.9° | 180.0° |
| C4 | S1 | C7 | H5 | 173.3° | 180.0° |
| CL1 | C3 | C4 | C2 | 179.3° | 179.6° |
| CL1 | C3 | C4 | C5 | 179.2° | 179.7° |
| CL1 | C3 | C2 | N2 | 178.6° | 180.0° |
| CL1 | C3 | C2 | H3 | 1.4° | 0.0° |
| C7 | C6 | C5 | C4 | 5.4° | 0.1° |
| C7 | C6 | C5 | H4 | 180.0° | 179.9° |
| C7 | C6 | C5 | C1 | 174.9° | 180.0° |
| C3 | C4 | C5 | C6 | 179.9° | 179.6° |
| C3 | C4 | C5 | C1 | 0.2° | 0.5° |
| C4 | C3 | C2 | N2 | 0.7° | 0.4° |
| C4 | C3 | C2 | H3 | 179.3° | 179.5° |
| C5 | C4 | C3 | C2 | 0.0° | 0.7° |
| C4 | C5 | C6 | C1 | 179.7° | 179.9° |
| C4 | C5 | C1 | N2 | 0.2° | 0.0° |
| C4 | C5 | C1 | N1 | 179.2° | 179.7° |
| C4 | C5 | C6 | H4 | 174.6° | 180.0° |
| C3 | C2 | N2 | H3 | 180.0° | 180.0° |
| C3 | C2 | N2 | C1 | 1.1° | 0.1° |
| C6 | C5 | C1 | N2 | 179.5° | 180.0° |
| C6 | C5 | C1 | N1 | 0.4° | 0.2° |
| C5 | C6 | C7 | H5 | 171.9° | 179.9° |
| C5 | C1 | N2 | C2 | 0.8° | 0.3° |
| C5 | C1 | N2 | N1 | 179.1° | 179.8° |
| C5 | C1 | N1 | H1 | 179.1° | 179.8° |
| C5 | C1 | N1 | H2 | 59.0° | 0.3° |
| C1 | C5 | C6 | H4 | 5.1° | 0.1° |
| C2 | N2 | C1 | N1 | 179.9° | 180.0° |
| N2 | C1 | N1 | H1 | 0.0° | 0.0° |
| N2 | C1 | N1 | H2 | 120.0° | 180.0° |
| C1 | N2 | C2 | H3 | 178.9° | 180.0° |
| C1 | N1 | H1 | H2 | 120.0° | 180.0° |
| H4 | C6 | C7 | H5 | 8.1° | 0.0° |
