5TS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | doub | 1.30Å | 1.37Å | Aromatic |
| C1 | C4 | sing | 1.41Å | 1.40Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| N1 | O1 | sing | 1.21Å | 1.35Å | Aromatic |
| O1 | C3 | sing | 1.35Å | 1.36Å | Aromatic |
| S1 | C2 | sing | 1.76Å | 1.73Å | Aromatic |
| S1 | C5 | sing | 1.76Å | 1.75Å | Aromatic |
| C2 | C3 | sing | 1.47Å | 1.50Å | Aromatic |
| C2 | C7 | doub | 1.36Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.37Å | 1.38Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.34Å | 1.39Å | Aromatic |
| C5 | S8 | sing | 1.76Å | 1.68Å | |
| C6 | C7 | sing | 1.38Å | 1.41Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| S8 | O9 | doub | 1.42Å | 1.44Å | |
| S8 | O10 | doub | 1.42Å | 1.41Å | |
| S8 | OXT | sing | 1.52Å | 1.15Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | C4 | 110.1° | 106.7° |
| N1 | C1 | H1 | 124.9° | 126.7° |
| C1 | N1 | O1 | 106.6° | 112.0° |
| C4 | C1 | H1 | 124.9° | 126.6° |
| C1 | C4 | C3 | 104.2° | 103.9° |
| C1 | C4 | H4 | 127.9° | 128.1° |
| N1 | O1 | C3 | 109.3° | 111.4° |
| O1 | C3 | C2 | 126.3° | 126.9° |
| O1 | C3 | C4 | 109.7° | 106.0° |
| C2 | S1 | C5 | 86.7° | 91.1° |
| S1 | C2 | C3 | 119.0° | 125.3° |
| S1 | C2 | C7 | 116.7° | 109.4° |
| S1 | C5 | C6 | 115.3° | 110.0° |
| S1 | C5 | S8 | 121.2° | 125.0° |
| C3 | C2 | C7 | 124.3° | 125.3° |
| C2 | C3 | C4 | 124.0° | 127.0° |
| C2 | C7 | C6 | 110.0° | 114.4° |
| C2 | C7 | H7 | 125.0° | 122.8° |
| C3 | C4 | H4 | 127.9° | 128.0° |
| C6 | C5 | S8 | 123.5° | 125.0° |
| C5 | C6 | C7 | 111.4° | 115.2° |
| C5 | C6 | H6 | 124.3° | 122.4° |
| C5 | S8 | O9 | 107.6° | 106.4° |
| C5 | S8 | O10 | 111.0° | 106.4° |
| C5 | S8 | OXT | 110.6° | 107.2° |
| C7 | C6 | H6 | 124.3° | 122.4° |
| C6 | C7 | H7 | 125.0° | 122.8° |
| O9 | S8 | O10 | 113.8° | 123.1° |
| O9 | S8 | OXT | 112.1° | 106.4° |
| O10 | S8 | OXT | 101.9° | 106.4° |
| S8 | OXT | HXT | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C4 | H1 | 180.0° | 179.8° |
| C1 | N1 | O1 | C3 | 0.8° | 0.1° |
| N1 | C1 | C4 | C3 | 0.9° | 0.1° |
| N1 | C1 | C4 | H4 | 179.1° | 180.0° |
| C4 | C1 | N1 | O1 | 0.1° | 0.1° |
| C1 | C4 | C3 | O1 | 1.4° | 0.1° |
| C1 | C4 | C3 | C2 | 179.2° | 180.0° |
| C1 | C4 | C3 | H4 | 180.0° | 179.9° |
| H1 | C1 | N1 | O1 | 179.9° | 179.8° |
| H1 | C1 | C4 | C3 | 179.1° | 179.8° |
| H1 | C1 | C4 | H4 | 1.0° | 0.1° |
| N1 | O1 | C3 | C2 | 179.2° | 180.0° |
| N1 | O1 | C3 | C4 | 1.5° | 0.0° |
| O1 | C3 | C2 | S1 | 180.0° | 179.9° |
| O1 | C3 | C2 | C4 | 177.4° | 180.0° |
| O1 | C3 | C2 | C7 | 0.2° | 0.0° |
| O1 | C3 | C4 | H4 | 178.5° | 179.9° |
| S1 | C2 | C3 | C7 | 179.8° | 179.9° |
| S1 | C2 | C3 | C4 | 2.6° | 0.1° |
| C2 | S1 | C5 | C6 | 0.3° | 0.0° |
| C2 | S1 | C5 | S8 | 178.0° | 180.0° |
| S1 | C2 | C7 | C6 | 0.5° | 0.0° |
| S1 | C2 | C7 | H7 | 179.5° | 179.9° |
| C5 | S1 | C2 | C3 | 180.0° | 180.0° |
| C5 | S1 | C2 | C7 | 0.1° | 0.0° |
| S1 | C5 | C6 | S8 | 177.6° | 179.9° |
| S1 | C5 | C6 | C7 | 0.7° | 0.0° |
| S1 | C5 | C6 | H6 | 179.3° | 180.0° |
| S1 | C5 | S8 | O9 | 27.7° | 23.6° |
| S1 | C5 | S8 | O10 | 152.8° | 156.5° |
| S1 | C5 | S8 | OXT | 95.0° | 89.9° |
| C2 | C3 | C4 | H4 | 0.8° | 0.1° |
| C3 | C2 | C7 | C6 | 179.6° | 180.0° |
| C3 | C2 | C7 | H7 | 0.4° | 0.0° |
| C7 | C2 | C3 | C4 | 177.5° | 180.0° |
| C2 | C7 | C6 | C5 | 0.8° | 0.0° |
| C2 | C7 | C6 | H7 | 180.0° | 179.9° |
| C2 | C7 | C6 | H6 | 179.3° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | H7 | 179.3° | 179.9° |
| C6 | C5 | S8 | O9 | 154.8° | 156.5° |
| C6 | C5 | S8 | O10 | 29.8° | 23.6° |
| C6 | C5 | S8 | OXT | 82.5° | 90.0° |
| S8 | C5 | C6 | C7 | 178.3° | 179.9° |
| S8 | C5 | C6 | H6 | 1.7° | 0.1° |
| C5 | S8 | O9 | O10 | 123.4° | 122.9° |
| C5 | S8 | O9 | OXT | 121.7° | 114.1° |
| C5 | S8 | O10 | OXT | 117.7° | 114.1° |
| C5 | S8 | OXT | HXT | 118.0° | 180.0° |
| H6 | C6 | C7 | H7 | 0.7° | 0.1° |
| O9 | S8 | O10 | OXT | 120.8° | 123.0° |
| O9 | S8 | OXT | HXT | 122.0° | 66.5° |
| O10 | S8 | OXT | HXT | 0.0° | 66.4° |
