VWR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | N2 | doub | 1.29Å | 1.29Å | Aromatic |
| N3 | N | sing | 1.41Å | 1.37Å | Aromatic |
| N2 | N1 | sing | 1.28Å | 1.35Å | Aromatic |
| C | C1 | sing | 1.53Å | 1.53Å | |
| N | C1 | sing | 1.46Å | 1.47Å | |
| N | C2 | sing | 1.35Å | 1.42Å | Aromatic |
| N1 | C2 | doub | 1.32Å | 1.36Å | Aromatic |
| C2 | N4 | sing | 1.38Å | 1.36Å | |
| N4 | C3 | sing | 1.47Å | 1.45Å | |
| C3 | C4 | sing | 1.51Å | 1.47Å | |
| C4 | S | sing | 1.76Å | 1.69Å | Aromatic |
| C4 | C5 | doub | 1.33Å | 1.35Å | Aromatic |
| S | C7 | sing | 1.76Å | 1.68Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.43Å | Aromatic |
| C7 | C6 | doub | 1.33Å | 1.35Å | Aromatic |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| N4 | H8 | sing | 0.97Å | 1.00Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | N3 | N | 106.8° | 106.8° |
| N3 | N2 | N1 | 114.3° | 110.3° |
| N3 | N | C1 | 124.2° | 127.3° |
| N3 | N | C2 | 106.6° | 105.3° |
| N2 | N1 | C2 | 105.0° | 110.5° |
| C | C1 | N | 111.5° | 109.5° |
| C | C1 | H2 | 109.0° | 109.4° |
| C | C1 | H3 | 108.9° | 109.4° |
| C1 | C | H9 | 109.5° | 109.5° |
| C1 | C | H10 | 109.5° | 109.5° |
| C1 | C | H11 | 109.5° | 109.5° |
| C1 | N | C2 | 129.2° | 127.4° |
| N | C1 | H2 | 109.0° | 109.5° |
| N | C1 | H3 | 109.0° | 109.5° |
| N | C2 | N1 | 107.3° | 107.1° |
| N | C2 | N4 | 123.6° | 126.5° |
| N1 | C2 | N4 | 129.0° | 126.4° |
| C2 | N4 | C3 | 111.1° | 120.0° |
| C2 | N4 | H8 | 109.1° | 120.0° |
| N4 | C3 | C4 | 114.3° | 109.5° |
| N4 | C3 | H6 | 108.3° | 109.5° |
| N4 | C3 | H7 | 108.3° | 109.5° |
| C3 | N4 | H8 | 109.0° | 120.0° |
| C3 | C4 | S | 121.7° | 125.2° |
| C3 | C4 | C5 | 126.0° | 125.2° |
| C4 | C3 | H6 | 108.2° | 109.5° |
| C4 | C3 | H7 | 108.2° | 109.4° |
| S | C4 | C5 | 112.2° | 109.6° |
| C4 | S | C7 | 92.4° | 91.0° |
| C4 | C5 | C6 | 111.2° | 114.9° |
| C4 | C5 | H4 | 124.4° | 122.6° |
| S | C7 | C6 | 112.0° | 109.6° |
| S | C7 | H1 | 124.0° | 125.2° |
| C5 | C6 | C7 | 112.2° | 114.9° |
| C6 | C5 | H4 | 124.4° | 122.5° |
| C5 | C6 | H5 | 123.9° | 122.5° |
| C6 | C7 | H1 | 124.0° | 125.2° |
| C7 | C6 | H5 | 123.9° | 122.6° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H9 | C | H10 | 109.5° | 109.4° |
| H9 | C | H11 | 109.5° | 109.5° |
| H10 | C | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | N3 | N | C1 | 179.7° | 179.9° |
| N2 | N3 | N | C2 | 0.1° | 0.0° |
| N3 | N2 | N1 | C2 | 0.2° | 0.0° |
| N | N3 | N2 | N1 | 0.1° | 0.0° |
| N3 | N | C1 | C | 10.2° | 90.1° |
| N3 | N | C1 | C2 | 179.8° | 179.9° |
| N3 | N | C2 | N1 | 0.2° | 0.0° |
| N3 | N | C2 | N4 | 177.5° | 180.0° |
| N3 | N | C1 | H2 | 110.1° | 29.9° |
| N3 | N | C1 | H3 | 130.5° | 150.0° |
| N2 | N1 | C2 | N | 0.3° | 0.0° |
| N2 | N1 | C2 | N4 | 177.3° | 180.0° |
| C | C1 | N | H2 | 120.3° | 120.0° |
| C | C1 | N | H3 | 120.3° | 120.0° |
| C | C1 | N | C2 | 169.6° | 90.0° |
| C | C1 | H2 | H3 | 119.1° | 119.9° |
| C1 | C | H9 | H10 | 120.0° | 120.0° |
| C1 | C | H9 | H11 | 120.0° | 120.0° |
| C1 | C | H10 | H11 | 120.0° | 120.0° |
| C1 | N | C2 | N1 | 179.6° | 179.9° |
| C1 | N | C2 | N4 | 2.7° | 0.0° |
| N | C1 | H2 | H3 | 119.1° | 120.0° |
| N | C1 | C | H9 | 180.0° | 60.0° |
| N | C1 | C | H10 | 60.0° | 179.9° |
| N | C1 | C | H11 | 60.0° | 60.1° |
| N | C2 | N1 | N4 | 177.5° | 180.0° |
| N | C2 | N4 | C3 | 38.8° | 180.0° |
| C2 | N | C1 | H2 | 70.1° | 150.0° |
| C2 | N | C1 | H3 | 49.3° | 29.9° |
| N | C2 | N4 | H8 | 81.4° | 0.0° |
| N1 | C2 | N4 | C3 | 138.4° | 0.1° |
| N1 | C2 | N4 | H8 | 101.4° | 180.0° |
| C2 | N4 | C3 | H8 | 120.3° | 180.0° |
| C2 | N4 | C3 | C4 | 107.8° | 180.0° |
| C2 | N4 | C3 | H6 | 12.9° | 60.0° |
| C2 | N4 | C3 | H7 | 131.6° | 60.0° |
| N4 | C3 | C4 | H6 | 120.7° | 120.0° |
| N4 | C3 | C4 | H7 | 120.7° | 120.0° |
| N4 | C3 | C4 | S | 144.1° | 90.0° |
| N4 | C3 | C4 | C5 | 35.5° | 90.3° |
| N4 | C3 | H6 | H7 | 117.8° | 120.0° |
| C3 | C4 | S | C5 | 179.7° | 179.8° |
| C3 | C4 | S | C7 | 179.5° | 180.0° |
| C3 | C4 | C5 | C6 | 179.4° | 179.8° |
| C3 | C4 | C5 | H4 | 0.6° | 0.2° |
| C4 | C3 | H6 | H7 | 117.8° | 120.0° |
| C4 | C3 | N4 | H8 | 132.0° | 0.0° |
| S | C4 | C5 | C6 | 0.2° | 0.4° |
| C4 | S | C7 | C6 | 0.1° | 0.0° |
| C4 | S | C7 | H1 | 179.9° | 179.7° |
| S | C4 | C5 | H4 | 179.8° | 180.0° |
| S | C4 | C3 | H6 | 23.4° | 30.0° |
| S | C4 | C3 | H7 | 95.2° | 150.0° |
| C5 | C4 | S | C7 | 0.1° | 0.2° |
| C4 | C5 | C6 | H4 | 180.0° | 179.6° |
| C4 | C5 | C6 | C7 | 0.3° | 0.5° |
| C4 | C5 | C6 | H5 | 179.7° | 179.6° |
| C5 | C4 | C3 | H6 | 156.2° | 149.7° |
| C5 | C4 | C3 | H7 | 85.2° | 29.7° |
| S | C7 | C6 | C5 | 0.2° | 0.3° |
| S | C7 | C6 | H1 | 180.0° | 179.7° |
| S | C7 | C6 | H5 | 179.8° | 179.8° |
| C5 | C6 | C7 | H5 | 180.0° | 179.9° |
| C5 | C6 | C7 | H1 | 179.8° | 180.0° |
| C7 | C6 | C5 | H4 | 179.7° | 179.9° |
| H1 | C7 | C6 | H5 | 0.2° | 0.1° |
| H2 | C1 | C | H9 | 59.7° | 180.0° |
| H2 | C1 | C | H10 | 60.3° | 60.0° |
| H2 | C1 | C | H11 | 179.7° | 60.0° |
| H3 | C1 | C | H9 | 59.7° | 60.0° |
| H3 | C1 | C | H10 | 179.7° | 60.0° |
| H3 | C1 | C | H11 | 60.3° | 180.0° |
| H4 | C5 | C6 | H5 | 0.3° | 0.0° |
| H6 | C3 | N4 | H8 | 107.3° | 120.0° |
| H7 | C3 | N4 | H8 | 11.3° | 119.9° |
| H9 | C | H10 | H11 | 120.0° | 120.0° |
