VTT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C5 | doub | 1.22Å | 1.21Å | |
| N1 | N | sing | 1.37Å | 1.33Å | |
| C5 | N | sing | 1.35Å | 1.34Å | |
| C5 | C4 | sing | 1.47Å | 1.40Å | |
| C | C1 | sing | 1.51Å | 1.48Å | |
| C4 | C1 | doub | 1.37Å | 1.35Å | Aromatic |
| C4 | S | sing | 1.76Å | 1.65Å | Aromatic |
| C1 | C2 | sing | 1.37Å | 1.41Å | Aromatic |
| S | C3 | sing | 1.71Å | 1.68Å | Aromatic |
| C2 | C3 | doub | 1.34Å | 1.36Å | Aromatic |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | 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 |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C5 | N | 121.5° | 120.0° |
| O | C5 | C4 | 123.7° | 120.0° |
| N1 | N | C5 | 119.7° | 120.0° |
| N | N1 | H1 | 109.5° | 111.0° |
| N | N1 | H2 | 109.5° | 110.9° |
| N1 | N | H5 | 120.1° | 120.0° |
| N | C5 | C4 | 114.8° | 120.0° |
| C5 | N | H5 | 120.1° | 119.9° |
| C5 | C4 | C1 | 124.0° | 125.5° |
| C5 | C4 | S | 120.4° | 125.5° |
| C | C1 | C4 | 126.6° | 123.4° |
| C | C1 | C2 | 123.1° | 123.4° |
| C1 | C | H6 | 109.5° | 109.4° |
| C1 | C | H7 | 109.5° | 109.5° |
| C1 | C | H8 | 109.4° | 109.5° |
| C1 | C4 | S | 115.5° | 109.1° |
| C4 | C1 | C2 | 110.3° | 113.3° |
| C4 | S | C3 | 89.6° | 91.6° |
| C1 | C2 | C3 | 110.0° | 115.1° |
| C1 | C2 | H4 | 125.0° | 122.4° |
| S | C3 | C2 | 114.5° | 111.0° |
| S | C3 | H3 | 122.7° | 124.5° |
| C2 | C3 | H3 | 122.8° | 124.5° |
| C3 | C2 | H4 | 125.0° | 122.5° |
| H1 | N1 | H2 | 109.4° | 111.0° |
| 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) |
| O | C5 | N | N1 | 3.0° | 0.0° |
| O | C5 | N | C4 | 178.4° | 180.0° |
| O | C5 | C4 | C1 | 40.6° | 0.0° |
| O | C5 | C4 | S | 136.0° | 180.0° |
| O | C5 | N | H5 | 177.0° | 180.0° |
| N1 | N | C5 | H5 | 180.0° | 179.9° |
| N1 | N | C5 | C4 | 178.6° | 180.0° |
| N | N1 | H1 | H2 | 120.0° | 123.9° |
| N | C5 | C4 | C1 | 141.0° | 180.0° |
| N | C5 | C4 | S | 42.4° | 0.0° |
| C5 | N | N1 | H1 | 180.0° | 180.0° |
| C5 | N | N1 | H2 | 60.0° | 56.1° |
| C5 | C4 | C1 | C | 5.1° | 0.2° |
| C5 | C4 | C1 | S | 176.8° | 180.0° |
| C5 | C4 | C1 | C2 | 175.6° | 180.0° |
| C5 | C4 | S | C3 | 175.8° | 180.0° |
| C4 | C5 | N | H5 | 1.4° | 0.0° |
| C | C1 | C4 | C2 | 179.3° | 179.7° |
| C | C1 | C4 | S | 178.2° | 179.8° |
| C | C1 | C2 | C3 | 178.8° | 179.8° |
| C | C1 | C2 | H4 | 1.2° | 0.3° |
| C1 | C | H6 | H7 | 120.0° | 120.0° |
| C1 | C | H6 | H8 | 120.0° | 120.0° |
| C1 | C | H7 | H8 | 120.0° | 120.0° |
| C1 | C4 | S | C3 | 1.0° | 0.0° |
| C4 | C1 | C2 | C3 | 0.6° | 0.0° |
| C4 | C1 | C2 | H4 | 179.4° | 180.0° |
| C4 | C1 | C | H6 | 90.4° | 89.7° |
| C4 | C1 | C | H7 | 149.6° | 30.2° |
| C4 | C1 | C | H8 | 29.6° | 150.3° |
| S | C4 | C1 | C2 | 1.1° | 0.0° |
| C4 | S | C3 | C2 | 0.7° | 0.0° |
| C4 | S | C3 | H3 | 179.3° | 180.0° |
| C1 | C2 | C3 | S | 0.2° | 0.0° |
| C1 | C2 | C3 | H4 | 180.0° | 180.0° |
| C1 | C2 | C3 | H3 | 179.8° | 180.0° |
| C2 | C1 | C | H6 | 90.4° | 90.0° |
| C2 | C1 | C | H7 | 29.7° | 150.1° |
| C2 | C1 | C | H8 | 149.6° | 30.0° |
| S | C3 | C2 | H3 | 180.0° | 179.9° |
| S | C3 | C2 | H4 | 179.8° | 180.0° |
| H1 | N1 | N | H5 | 0.0° | 0.1° |
| H2 | N1 | N | H5 | 120.0° | 123.9° |
| H3 | C3 | C2 | H4 | 0.2° | 0.1° |
| H6 | C | H7 | H8 | 120.0° | 120.0° |
