VQZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C7 | sing | 1.47Å | 1.55Å | |
| C5 | C4 | doub | 1.38Å | 1.34Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.35Å | Aromatic |
| C7 | C6 | sing | 1.51Å | 1.46Å | |
| C6 | C1 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.31Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.35Å | Aromatic |
| C1 | N | sing | 1.40Å | 1.40Å | |
| O | S | doub | 1.42Å | 1.32Å | |
| N | S | sing | 1.66Å | 1.65Å | |
| O1 | S | doub | 1.42Å | 1.34Å | |
| S | C | sing | 1.81Å | 1.61Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C3 | H8 | sing | 1.08Å | 1.08Å | |
| C2 | H9 | sing | 1.08Å | 1.08Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| N | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C7 | C6 | 108.8° | 109.4° |
| C7 | N1 | H1 | 109.5° | 111.0° |
| C7 | N1 | H2 | 109.5° | 111.0° |
| N1 | C7 | H4 | 109.6° | 109.5° |
| N1 | C7 | H5 | 109.6° | 109.4° |
| C4 | C5 | C6 | 120.0° | 120.1° |
| C5 | C4 | C3 | 120.2° | 120.2° |
| C4 | C5 | H6 | 120.0° | 120.0° |
| C5 | C4 | H7 | 119.9° | 119.9° |
| C5 | C6 | C7 | 115.2° | 120.0° |
| C5 | C6 | C1 | 118.6° | 119.9° |
| C6 | C5 | H6 | 120.0° | 120.0° |
| C4 | C3 | C2 | 121.0° | 120.0° |
| C3 | C4 | H7 | 119.9° | 119.9° |
| C4 | C3 | H8 | 119.5° | 120.0° |
| C7 | C6 | C1 | 126.1° | 120.1° |
| C6 | C7 | H4 | 109.6° | 109.5° |
| C6 | C7 | H5 | 109.6° | 109.5° |
| C6 | C1 | C2 | 118.5° | 119.9° |
| C6 | C1 | N | 124.9° | 120.0° |
| C3 | C2 | C1 | 121.7° | 120.0° |
| C2 | C3 | H8 | 119.5° | 120.0° |
| C3 | C2 | H9 | 119.1° | 120.0° |
| C2 | C1 | N | 116.6° | 120.1° |
| C1 | C2 | H9 | 119.2° | 120.0° |
| C1 | N | S | 125.7° | 120.0° |
| C1 | N | H13 | 105.3° | 120.0° |
| O | S | N | 106.6° | 104.3° |
| O | S | O1 | 122.2° | 121.1° |
| O | S | C | 111.5° | 110.5° |
| N | S | O1 | 97.5° | 104.3° |
| N | S | C | 103.4° | 104.4° |
| S | N | H13 | 105.3° | 120.0° |
| O1 | S | C | 112.6° | 110.5° |
| S | C | H10 | 109.5° | 109.5° |
| S | C | H11 | 109.4° | 109.5° |
| S | C | H12 | 109.5° | 109.5° |
| H1 | N1 | H2 | 109.5° | 111.0° |
| H4 | C7 | H5 | 109.5° | 109.5° |
| H10 | C | H11 | 109.5° | 109.4° |
| H10 | C | H12 | 109.5° | 109.4° |
| H11 | C | H12 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C7 | C6 | C5 | 25.1° | 100.0° |
| N1 | C7 | C6 | H4 | 119.9° | 120.0° |
| N1 | C7 | C6 | H5 | 119.9° | 119.9° |
| N1 | C7 | C6 | C1 | 157.5° | 80.1° |
| C7 | N1 | H1 | H2 | 120.0° | 123.9° |
| N1 | C7 | H4 | H5 | 120.3° | 119.9° |
| C4 | C5 | C6 | H6 | 180.0° | 179.7° |
| C5 | C4 | C3 | H7 | 180.0° | 179.8° |
| C4 | C5 | C6 | C7 | 177.2° | 179.9° |
| C4 | C5 | C6 | C1 | 0.4° | 0.0° |
| C5 | C4 | C3 | C2 | 0.5° | 0.6° |
| C5 | C4 | C3 | H8 | 179.4° | 180.0° |
| C6 | C5 | C4 | C3 | 0.5° | 0.3° |
| C5 | C6 | C7 | C1 | 177.4° | 179.9° |
| C5 | C6 | C1 | C2 | 1.2° | 0.0° |
| C5 | C6 | C1 | N | 177.7° | 179.7° |
| C5 | C6 | C7 | H4 | 145.0° | 140.0° |
| C5 | C6 | C7 | H5 | 94.8° | 19.9° |
| C6 | C5 | C4 | H7 | 179.5° | 180.0° |
| C4 | C3 | C2 | H8 | 180.0° | 179.4° |
| C4 | C3 | C2 | C1 | 0.3° | 0.6° |
| C3 | C4 | C5 | H6 | 179.5° | 180.0° |
| C4 | C3 | C2 | H9 | 179.7° | 179.4° |
| C7 | C6 | C1 | C2 | 176.1° | 179.9° |
| C7 | C6 | C1 | N | 5.0° | 0.4° |
| C6 | C7 | N1 | H1 | 180.0° | 180.0° |
| C6 | C7 | N1 | H2 | 60.0° | 56.1° |
| C6 | C7 | H4 | H5 | 120.3° | 120.1° |
| C7 | C6 | C5 | H6 | 2.8° | 0.3° |
| C6 | C1 | C2 | C3 | 1.2° | 0.3° |
| C6 | C1 | C2 | N | 179.0° | 179.7° |
| C6 | C1 | N | S | 1.0° | 144.2° |
| C1 | C6 | C7 | H4 | 37.6° | 39.9° |
| C1 | C6 | C7 | H5 | 82.6° | 160.0° |
| C1 | C6 | C5 | H6 | 179.6° | 179.8° |
| C6 | C1 | C2 | H9 | 178.8° | 179.7° |
| C6 | C1 | N | H13 | 123.1° | 35.8° |
| C3 | C2 | C1 | H9 | 180.0° | 180.0° |
| C3 | C2 | C1 | N | 177.8° | 180.0° |
| C2 | C3 | C4 | H7 | 179.4° | 179.7° |
| C2 | C1 | N | S | 179.9° | 35.5° |
| C1 | C2 | C3 | H8 | 179.7° | 180.0° |
| C2 | C1 | N | H13 | 58.0° | 144.5° |
| C1 | N | S | O | 64.2° | 176.1° |
| C1 | N | S | H13 | 122.2° | 180.0° |
| C1 | N | S | O1 | 62.7° | 56.0° |
| C1 | N | S | C | 178.1° | 60.0° |
| N | C1 | C2 | H9 | 2.2° | 0.0° |
| O | S | N | O1 | 126.9° | 127.9° |
| O | S | N | C | 117.7° | 116.1° |
| O | S | O1 | C | 137.0° | 131.5° |
| O | S | C | H10 | 180.0° | 171.6° |
| O | S | C | H11 | 60.0° | 51.6° |
| O | S | C | H12 | 60.0° | 68.4° |
| O | S | N | H13 | 58.0° | 4.0° |
| N | S | O1 | C | 107.9° | 111.7° |
| N | S | C | H10 | 65.8° | 60.0° |
| N | S | C | H11 | 174.2° | 60.0° |
| N | S | C | H12 | 54.2° | 180.0° |
| O1 | S | C | H10 | 38.3° | 51.6° |
| O1 | S | C | H11 | 81.7° | 171.6° |
| O1 | S | C | H12 | 158.4° | 68.4° |
| O1 | S | N | H13 | 175.1° | 124.0° |
| S | C | H10 | H11 | 120.0° | 120.0° |
| S | C | H10 | H12 | 120.0° | 120.1° |
| S | C | H11 | H12 | 120.0° | 120.1° |
| C | S | N | H13 | 59.7° | 120.0° |
| H1 | N1 | C7 | H4 | 60.1° | 59.9° |
| H1 | N1 | C7 | H5 | 60.1° | 60.1° |
| H2 | N1 | C7 | H4 | 59.9° | 64.0° |
| H2 | N1 | C7 | H5 | 179.9° | 176.1° |
| H6 | C5 | C4 | H7 | 0.5° | 0.2° |
| H7 | C4 | C3 | H8 | 0.6° | 0.3° |
| H8 | C3 | C2 | H9 | 0.3° | 0.0° |
| H10 | C | H11 | H12 | 120.0° | 119.9° |
