QFM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C5 | sing | 1.47Å | 1.45Å | |
| N1 | C3 | sing | 1.37Å | 1.34Å | |
| C5 | C4 | sing | 1.54Å | 1.53Å | |
| S | C3 | sing | 1.76Å | 1.74Å | |
| S | C2 | sing | 1.81Å | 1.83Å | |
| C3 | N | doub | 1.29Å | 1.30Å | |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C1 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | N | sing | 1.47Å | 1.48Å | |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C1 | C | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C | CL | sing | 1.74Å | 1.74Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H11 | sing | 1.09Å | 1.10Å | |
| C5 | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | N1 | C3 | 114.1° | 108.3° |
| N1 | C5 | C4 | 100.8° | 103.3° |
| N1 | C5 | H2 | 111.6° | 110.6° |
| C5 | N1 | H4 | 122.9° | 125.9° |
| N1 | C5 | H12 | 111.6° | 110.7° |
| N1 | C3 | S | 124.4° | 122.9° |
| N1 | C3 | N | 109.6° | 114.2° |
| C3 | N1 | H4 | 123.0° | 125.8° |
| C5 | C4 | N | 104.1° | 104.1° |
| C5 | C4 | H1 | 110.8° | 110.5° |
| C4 | C5 | H2 | 111.6° | 110.7° |
| C5 | C4 | H11 | 110.8° | 110.6° |
| C4 | C5 | H12 | 111.6° | 110.7° |
| C3 | S | C2 | 101.3° | 100.0° |
| S | C3 | N | 126.0° | 122.8° |
| S | C2 | C1 | 117.4° | 109.5° |
| S | C2 | H8 | 107.5° | 109.4° |
| S | C2 | H9 | 107.5° | 109.4° |
| C3 | N | C4 | 111.4° | 110.1° |
| C7 | C6 | C1 | 121.4° | 120.0° |
| C6 | C7 | C8 | 120.2° | 120.1° |
| C7 | C6 | H3 | 119.3° | 120.0° |
| C6 | C7 | H5 | 119.9° | 120.0° |
| C6 | C1 | C2 | 120.6° | 120.0° |
| C6 | C1 | C | 116.9° | 120.0° |
| C1 | C6 | H3 | 119.3° | 120.0° |
| C7 | C8 | C9 | 119.8° | 120.0° |
| C8 | C7 | H5 | 119.9° | 120.0° |
| C7 | C8 | H6 | 120.1° | 120.1° |
| N | C4 | H1 | 110.8° | 110.5° |
| N | C4 | H11 | 110.8° | 110.5° |
| C2 | C1 | C | 122.4° | 120.0° |
| C1 | C2 | H8 | 107.4° | 109.5° |
| C1 | C2 | H9 | 107.4° | 109.5° |
| C1 | C | C9 | 122.3° | 120.0° |
| C1 | C | CL | 119.7° | 120.1° |
| C8 | C9 | C | 119.3° | 120.0° |
| C9 | C8 | H6 | 120.1° | 120.0° |
| C8 | C9 | H7 | 120.3° | 120.0° |
| C9 | C | CL | 117.9° | 120.0° |
| C | C9 | H7 | 120.3° | 120.0° |
| H1 | C4 | H11 | 109.5° | 110.5° |
| H2 | C5 | H12 | 109.5° | 110.6° |
| H8 | C2 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | N1 | C3 | H4 | 180.0° | 179.9° |
| N1 | C5 | C4 | H2 | 118.6° | 118.4° |
| N1 | C5 | C4 | H12 | 118.6° | 118.6° |
| C5 | N1 | C3 | S | 178.5° | 180.0° |
| C5 | N1 | C3 | N | 1.1° | 0.0° |
| N1 | C5 | C4 | N | 1.6° | 0.0° |
| N1 | C5 | C4 | H1 | 120.7° | 118.6° |
| N1 | C5 | H2 | H12 | 124.0° | 123.1° |
| N1 | C5 | C4 | H11 | 117.5° | 118.7° |
| C3 | N1 | C5 | C4 | 1.7° | 0.0° |
| N1 | C3 | S | N | 179.5° | 180.0° |
| N1 | C3 | S | C2 | 174.5° | 180.0° |
| N1 | C3 | N | C4 | 0.1° | 0.0° |
| C3 | N1 | C5 | H2 | 116.9° | 118.5° |
| C3 | N1 | C5 | H12 | 120.3° | 118.5° |
| C5 | C4 | N | C3 | 1.2° | 0.0° |
| C5 | C4 | N | H1 | 119.1° | 118.7° |
| C5 | C4 | N | H11 | 119.1° | 118.8° |
| C5 | C4 | H1 | H11 | 122.5° | 122.8° |
| C4 | C5 | H2 | H12 | 124.1° | 123.0° |
| C4 | C5 | N1 | H4 | 178.2° | 179.9° |
| S | C3 | N | C4 | 179.7° | 180.0° |
| C3 | S | C2 | C1 | 83.0° | 180.0° |
| S | C3 | N1 | H4 | 1.5° | 0.1° |
| C3 | S | C2 | H8 | 38.1° | 60.0° |
| C3 | S | C2 | H9 | 155.8° | 60.0° |
| C2 | S | C3 | N | 6.0° | 0.0° |
| S | C2 | C1 | C6 | 30.5° | 90.0° |
| S | C2 | C1 | H8 | 121.2° | 120.0° |
| S | C2 | C1 | H9 | 121.1° | 119.9° |
| S | C2 | C1 | C | 152.0° | 90.0° |
| S | C2 | H8 | H9 | 116.4° | 120.0° |
| C3 | N | C4 | H1 | 120.3° | 118.7° |
| N | C3 | N1 | H4 | 178.9° | 179.9° |
| C3 | N | C4 | H11 | 117.9° | 118.8° |
| C7 | C6 | C1 | H3 | 180.0° | 179.7° |
| C6 | C7 | C8 | H5 | 180.0° | 179.9° |
| C7 | C6 | C1 | C2 | 175.7° | 180.0° |
| C7 | C6 | C1 | C | 1.9° | 0.0° |
| C6 | C7 | C8 | C9 | 1.7° | 0.1° |
| C6 | C7 | C8 | H6 | 178.3° | 180.0° |
| C1 | C6 | C7 | C8 | 0.3° | 0.1° |
| C6 | C1 | C2 | C | 177.4° | 180.0° |
| C6 | C1 | C | C9 | 2.7° | 0.0° |
| C6 | C1 | C | CL | 173.8° | 180.0° |
| C1 | C6 | C7 | H5 | 179.7° | 180.0° |
| C6 | C1 | C2 | H8 | 90.6° | 150.0° |
| C6 | C1 | C2 | H9 | 151.7° | 29.9° |
| C7 | C8 | C9 | H6 | 180.0° | 180.0° |
| C7 | C8 | C9 | C | 0.9° | 0.0° |
| C8 | C7 | C6 | H3 | 179.7° | 179.8° |
| C7 | C8 | C9 | H7 | 179.1° | 180.0° |
| N | C4 | H1 | H11 | 122.5° | 122.6° |
| N | C4 | C5 | H2 | 116.9° | 118.4° |
| N | C4 | C5 | H12 | 120.2° | 118.6° |
| C2 | C1 | C | C9 | 174.8° | 180.0° |
| C2 | C1 | C | CL | 8.7° | 0.0° |
| C2 | C1 | C6 | H3 | 4.3° | 0.2° |
| C1 | C2 | H8 | H9 | 116.4° | 120.0° |
| C1 | C | C9 | C8 | 1.4° | 0.0° |
| C1 | C | C9 | CL | 176.6° | 180.0° |
| C | C1 | C6 | H3 | 178.1° | 179.7° |
| C1 | C | C9 | H7 | 178.6° | 180.0° |
| C | C1 | C2 | H8 | 86.8° | 29.9° |
| C | C1 | C2 | H9 | 30.9° | 150.0° |
| C8 | C9 | C | H7 | 180.0° | 180.0° |
| C8 | C9 | C | CL | 175.2° | 180.0° |
| C9 | C8 | C7 | H5 | 178.3° | 180.0° |
| C | C9 | C8 | H6 | 179.1° | 180.0° |
| CL | C | C9 | H7 | 4.8° | 0.0° |
| H1 | C4 | C5 | H2 | 2.2° | 122.9° |
| H1 | C4 | C5 | H12 | 120.7° | 0.1° |
| H2 | C5 | N1 | H4 | 63.2° | 61.5° |
| H2 | C5 | C4 | H11 | 123.9° | 0.2° |
| H3 | C6 | C7 | H5 | 0.3° | 0.3° |
| H4 | N1 | C5 | H12 | 59.6° | 61.5° |
| H5 | C7 | C8 | H6 | 1.7° | 0.0° |
| H6 | C8 | C9 | H7 | 0.9° | 0.0° |
| H11 | C4 | C5 | H12 | 1.1° | 122.7° |
