5TZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.39Å | 1.34Å | |
| S | C | sing | 1.76Å | 1.75Å | Aromatic |
| S | C2 | sing | 1.76Å | 1.72Å | Aromatic |
| C | N1 | doub | 1.30Å | 1.32Å | Aromatic |
| C2 | C1 | doub | 1.35Å | 1.36Å | Aromatic |
| N1 | C1 | sing | 1.33Å | 1.40Å | Aromatic |
| C1 | C3 | sing | 1.48Å | 1.47Å | |
| C3 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | N2 | sing | 1.33Å | 1.35Å | Aromatic |
| C7 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| O1 | C8 | doub | 1.21Å | 1.22Å | |
| N2 | C4 | doub | 1.32Å | 1.34Å | Aromatic |
| C6 | C8 | sing | 1.48Å | 1.49Å | |
| C6 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C8 | O | sing | 1.35Å | 1.29Å | |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| O | H3 | sing | 0.97Å | 0.95Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å | |
| N | H6 | sing | 0.97Å | 1.00Å | |
| N | H7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | S | 121.0° | 125.3° |
| N | C | N1 | 124.2° | 125.3° |
| C | N | H6 | 109.5° | 120.0° |
| C | N | H7 | 109.5° | 120.0° |
| C | S | C2 | 88.8° | 90.1° |
| S | C | N1 | 114.8° | 109.5° |
| S | C2 | C1 | 111.4° | 108.3° |
| S | C2 | H5 | 124.3° | 125.9° |
| C | N1 | C1 | 110.2° | 116.9° |
| C2 | C1 | N1 | 114.7° | 115.2° |
| C2 | C1 | C3 | 125.8° | 122.4° |
| C1 | C2 | H5 | 124.3° | 125.8° |
| N1 | C1 | C3 | 119.4° | 122.4° |
| C1 | C3 | C7 | 120.4° | 119.7° |
| C1 | C3 | N2 | 116.2° | 119.7° |
| C7 | C3 | N2 | 123.2° | 120.6° |
| C3 | C7 | C6 | 118.6° | 118.9° |
| C3 | C7 | H4 | 120.7° | 120.5° |
| C3 | N2 | C4 | 117.1° | 122.0° |
| C7 | C6 | C8 | 119.9° | 120.9° |
| C7 | C6 | C5 | 118.6° | 118.2° |
| C6 | C7 | H4 | 120.7° | 120.6° |
| O1 | C8 | C6 | 121.4° | 120.0° |
| O1 | C8 | O | 122.4° | 120.0° |
| N2 | C4 | C5 | 123.8° | 121.0° |
| N2 | C4 | H1 | 118.1° | 119.5° |
| C8 | C6 | C5 | 121.5° | 120.9° |
| C6 | C8 | O | 115.4° | 120.0° |
| C6 | C5 | C4 | 118.7° | 119.3° |
| C6 | C5 | H2 | 120.7° | 120.4° |
| C8 | O | H3 | 109.5° | 117.0° |
| C5 | C4 | H1 | 118.1° | 119.5° |
| C4 | C5 | H2 | 120.6° | 120.4° |
| H6 | N | H7 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | S | N1 | 179.5° | 179.9° |
| N | C | S | C2 | 179.5° | 179.9° |
| N | C | N1 | C1 | 179.2° | 179.9° |
| C | N | H6 | H7 | 120.0° | 180.0° |
| C | S | C2 | C1 | 0.3° | 0.1° |
| S | C | N1 | C1 | 0.3° | 0.2° |
| C | S | C2 | H5 | 179.7° | 179.9° |
| S | C | N | H6 | 0.0° | 0.0° |
| S | C | N | H7 | 120.0° | 180.0° |
| C2 | S | C | N1 | 0.0° | 0.0° |
| S | C2 | C1 | H5 | 180.0° | 180.0° |
| S | C2 | C1 | N1 | 0.5° | 0.3° |
| S | C2 | C1 | C3 | 176.9° | 180.0° |
| C | N1 | C1 | C2 | 0.5° | 0.3° |
| C | N1 | C1 | C3 | 177.1° | 180.0° |
| N1 | C | N | H6 | 179.5° | 180.0° |
| N1 | C | N | H7 | 59.5° | 0.1° |
| C2 | C1 | N1 | C3 | 177.6° | 179.8° |
| C2 | C1 | C3 | C7 | 19.1° | 179.8° |
| C2 | C1 | C3 | N2 | 165.2° | 0.2° |
| N1 | C1 | C3 | C7 | 158.3° | 0.0° |
| N1 | C1 | C3 | N2 | 17.5° | 179.9° |
| N1 | C1 | C2 | H5 | 179.4° | 179.7° |
| C1 | C3 | C7 | N2 | 175.5° | 180.0° |
| C1 | C3 | C7 | C6 | 173.8° | 180.0° |
| C1 | C3 | N2 | C4 | 173.2° | 180.0° |
| C1 | C3 | C7 | H4 | 6.2° | 0.0° |
| C3 | C1 | C2 | H5 | 3.1° | 0.0° |
| C3 | C7 | C6 | H4 | 180.0° | 180.0° |
| C7 | C3 | N2 | C4 | 2.4° | 0.0° |
| C3 | C7 | C6 | C8 | 179.1° | 180.0° |
| C3 | C7 | C6 | C5 | 0.8° | 0.0° |
| N2 | C3 | C7 | C6 | 1.6° | 0.0° |
| C3 | N2 | C4 | C5 | 0.8° | 0.0° |
| C3 | N2 | C4 | H1 | 179.2° | 180.0° |
| N2 | C3 | C7 | H4 | 178.4° | 179.9° |
| C7 | C6 | C8 | O1 | 23.5° | 0.0° |
| C7 | C6 | C8 | C5 | 178.2° | 180.0° |
| C7 | C6 | C8 | O | 166.4° | 180.0° |
| C7 | C6 | C5 | C4 | 2.3° | 0.0° |
| C7 | C6 | C5 | H2 | 177.7° | 179.9° |
| O1 | C8 | C6 | O | 170.0° | 180.0° |
| O1 | C8 | C6 | C5 | 158.2° | 180.0° |
| O1 | C8 | O | H3 | 0.0° | 0.1° |
| N2 | C4 | C5 | C6 | 1.6° | 0.0° |
| N2 | C4 | C5 | H1 | 180.0° | 180.0° |
| N2 | C4 | C5 | H2 | 178.4° | 179.9° |
| C8 | C6 | C5 | C4 | 179.4° | 180.0° |
| C8 | C6 | C5 | H2 | 0.6° | 0.1° |
| C6 | C8 | O | H3 | 169.9° | 180.0° |
| C8 | C6 | C7 | H4 | 0.9° | 0.0° |
| C5 | C6 | C8 | O | 11.8° | 0.0° |
| C6 | C5 | C4 | H2 | 180.0° | 180.0° |
| C6 | C5 | C4 | H1 | 178.4° | 180.0° |
| C5 | C6 | C7 | H4 | 179.1° | 180.0° |
| H1 | C4 | C5 | H2 | 1.6° | 0.1° |
