VQL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | S1 | sing | 1.81Å | 1.74Å | |
| N4 | C5 | sing | 1.38Å | 1.31Å | |
| N2 | C5 | doub | 1.33Å | 1.39Å | Aromatic |
| N2 | C6 | sing | 1.33Å | 1.30Å | Aromatic |
| S1 | C6 | sing | 1.76Å | 1.70Å | |
| C5 | N1 | sing | 1.33Å | 1.36Å | Aromatic |
| C6 | N3 | doub | 1.33Å | 1.36Å | Aromatic |
| N1 | C4 | doub | 1.33Å | 1.32Å | Aromatic |
| N3 | C4 | sing | 1.33Å | 1.35Å | Aromatic |
| C4 | C2 | sing | 1.48Å | 1.42Å | |
| C2 | N | sing | 1.33Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.35Å | 1.35Å | Aromatic |
| N | C1 | doub | 1.29Å | 1.29Å | Aromatic |
| C3 | S | sing | 1.71Å | 1.69Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.43Å | |
| C1 | S | sing | 1.71Å | 1.74Å | Aromatic |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| N4 | H5 | sing | 0.97Å | 1.00Å | |
| N4 | 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) |
| C7 | S1 | C6 | 100.6° | 100.0° |
| S1 | C7 | H1 | 109.5° | 109.5° |
| S1 | C7 | H2 | 109.5° | 109.5° |
| S1 | C7 | H3 | 109.5° | 109.5° |
| N4 | C5 | N2 | 118.1° | 120.0° |
| N4 | C5 | N1 | 115.0° | 120.0° |
| C5 | N4 | H5 | 109.5° | 120.1° |
| C5 | N4 | H6 | 109.5° | 120.0° |
| C5 | N2 | C6 | 112.7° | 120.0° |
| N2 | C5 | N1 | 126.9° | 120.0° |
| N2 | C6 | S1 | 117.3° | 120.0° |
| N2 | C6 | N3 | 126.2° | 120.1° |
| S1 | C6 | N3 | 116.2° | 119.9° |
| C5 | N1 | C4 | 112.8° | 120.0° |
| C6 | N3 | C4 | 115.2° | 119.9° |
| N1 | C4 | N3 | 126.2° | 119.9° |
| N1 | C4 | C2 | 115.8° | 120.0° |
| N3 | C4 | C2 | 118.0° | 120.0° |
| C4 | C2 | N | 116.8° | 123.0° |
| C4 | C2 | C3 | 127.7° | 123.0° |
| N | C2 | C3 | 115.5° | 113.9° |
| C2 | N | C1 | 109.9° | 115.8° |
| C2 | C3 | S | 110.8° | 108.8° |
| C2 | C3 | H4 | 124.6° | 125.6° |
| N | C1 | C | 122.3° | 124.8° |
| N | C1 | S | 114.7° | 110.4° |
| C3 | S | C1 | 89.1° | 91.0° |
| S | C3 | H4 | 124.6° | 125.6° |
| C | C1 | S | 123.0° | 124.8° |
| C1 | C | H7 | 109.5° | 109.4° |
| C1 | C | H8 | 109.5° | 109.5° |
| C1 | C | H9 | 109.5° | 109.5° |
| H1 | C7 | H2 | 109.5° | 109.4° |
| H1 | C7 | H3 | 109.4° | 109.5° |
| H2 | C7 | H3 | 109.5° | 109.4° |
| H5 | N4 | H6 | 109.5° | 119.9° |
| 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) |
| C7 | S1 | C6 | N2 | 0.6° | 0.0° |
| C7 | S1 | C6 | N3 | 175.3° | 180.0° |
| S1 | C7 | H1 | H2 | 120.0° | 120.0° |
| S1 | C7 | H1 | H3 | 120.0° | 120.0° |
| S1 | C7 | H2 | H3 | 120.0° | 120.0° |
| N4 | C5 | N2 | N1 | 179.7° | 180.0° |
| N4 | C5 | N2 | C6 | 179.0° | 180.0° |
| N4 | C5 | N1 | C4 | 179.9° | 180.0° |
| C5 | N4 | H5 | H6 | 120.0° | 179.9° |
| C5 | N2 | C6 | S1 | 172.5° | 180.0° |
| C5 | N2 | C6 | N3 | 1.6° | 0.0° |
| N2 | C5 | N1 | C4 | 0.2° | 0.0° |
| N2 | C5 | N4 | H5 | 0.0° | 0.0° |
| N2 | C5 | N4 | H6 | 120.0° | 180.0° |
| N2 | C6 | S1 | N3 | 174.6° | 180.0° |
| C6 | N2 | C5 | N1 | 0.8° | 0.0° |
| N2 | C6 | N3 | C4 | 1.3° | 0.0° |
| S1 | C6 | N3 | C4 | 172.8° | 180.0° |
| C6 | S1 | C7 | H1 | 180.0° | 180.0° |
| C6 | S1 | C7 | H2 | 60.0° | 60.0° |
| C6 | S1 | C7 | H3 | 60.0° | 60.0° |
| C5 | N1 | C4 | N3 | 0.5° | 0.1° |
| C5 | N1 | C4 | C2 | 179.3° | 180.0° |
| N1 | C5 | N4 | H5 | 179.7° | 180.0° |
| N1 | C5 | N4 | H6 | 60.3° | 0.0° |
| C6 | N3 | C4 | N1 | 0.1° | 0.1° |
| C6 | N3 | C4 | C2 | 179.9° | 180.0° |
| N1 | C4 | N3 | C2 | 179.8° | 179.9° |
| N1 | C4 | C2 | N | 23.3° | 180.0° |
| N1 | C4 | C2 | C3 | 155.8° | 0.1° |
| N3 | C4 | C2 | N | 156.9° | 0.0° |
| N3 | C4 | C2 | C3 | 24.0° | 179.9° |
| C4 | C2 | N | C3 | 179.2° | 179.9° |
| C4 | C2 | N | C1 | 179.0° | 180.0° |
| C4 | C2 | C3 | S | 178.7° | 179.8° |
| C4 | C2 | C3 | H4 | 1.3° | 0.0° |
| N | C2 | C3 | S | 0.4° | 0.1° |
| C2 | N | C1 | C | 178.3° | 180.0° |
| C2 | N | C1 | S | 0.2° | 0.2° |
| N | C2 | C3 | H4 | 179.6° | 179.9° |
| C3 | C2 | N | C1 | 0.2° | 0.0° |
| C2 | C3 | S | H4 | 180.0° | 179.8° |
| C2 | C3 | S | C1 | 0.4° | 0.2° |
| N | C1 | S | C3 | 0.3° | 0.2° |
| N | C1 | C | S | 178.4° | 179.8° |
| N | C1 | C | H7 | 0.0° | 179.7° |
| N | C1 | C | H8 | 120.0° | 59.8° |
| N | C1 | C | H9 | 120.0° | 60.3° |
| C3 | S | C1 | C | 178.1° | 180.0° |
| C1 | C | H7 | H8 | 120.0° | 120.0° |
| C1 | C | H7 | H9 | 120.0° | 120.0° |
| C1 | C | H8 | H9 | 120.0° | 120.0° |
| C1 | S | C3 | H4 | 179.6° | 180.0° |
| S | C1 | C | H7 | 178.3° | 0.0° |
| S | C1 | C | H8 | 61.7° | 120.0° |
| S | C1 | C | H9 | 58.4° | 120.0° |
| H1 | C7 | H2 | H3 | 120.0° | 119.9° |
| H7 | C | H8 | H9 | 120.0° | 120.0° |
