T5G
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR | C | sing | 1.89Å | 1.98Å | |
| C | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | S | sing | 1.76Å | 1.69Å | |
| N | S | sing | 1.66Å | 1.64Å | |
| O | S | doub | 1.42Å | 1.41Å | |
| S | O1 | doub | 1.42Å | 1.43Å | |
| C4 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| N | H3 | sing | 0.97Å | 1.00Å | |
| N | H2 | sing | 0.97Å | 1.00Å | |
| C1 | H | sing | 1.08Å | 1.08Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR | C | C1 | 120.5° | 120.0° |
| BR | C | C5 | 117.9° | 120.0° |
| C | C1 | C2 | 118.1° | 120.0° |
| C1 | C | C5 | 121.6° | 120.0° |
| C | C1 | H | 120.9° | 120.0° |
| C1 | C2 | C3 | 121.9° | 120.0° |
| C2 | C1 | H | 121.0° | 120.1° |
| C1 | C2 | H1 | 119.1° | 119.9° |
| C2 | C3 | S | 121.9° | 120.0° |
| C2 | C3 | C4 | 117.4° | 120.0° |
| C3 | C2 | H1 | 119.1° | 120.0° |
| C3 | S | N | 102.3° | 107.3° |
| C3 | S | O | 109.4° | 106.4° |
| C3 | S | O1 | 109.9° | 106.4° |
| S | C3 | C4 | 120.7° | 120.0° |
| N | S | O | 106.8° | 106.4° |
| N | S | O1 | 107.7° | 106.4° |
| S | N | H3 | 109.5° | 120.1° |
| S | N | H2 | 109.4° | 120.0° |
| O | S | O1 | 119.4° | 123.1° |
| C3 | C4 | C5 | 121.9° | 120.0° |
| C3 | C4 | H4 | 119.1° | 120.0° |
| C4 | C5 | C | 119.2° | 120.0° |
| C5 | C4 | H4 | 119.1° | 120.0° |
| C4 | C5 | H5 | 120.4° | 120.1° |
| C | C5 | H5 | 120.4° | 120.0° |
| H3 | N | H2 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR | C | C1 | C5 | 178.7° | 180.0° |
| BR | C | C1 | C2 | 178.0° | 180.0° |
| BR | C | C5 | C4 | 177.8° | 180.0° |
| BR | C | C5 | H5 | 2.2° | 0.0° |
| BR | C | C1 | H | 2.0° | 0.0° |
| C | C1 | C2 | H | 180.0° | 180.0° |
| C | C1 | C2 | C3 | 0.1° | 0.0° |
| C1 | C | C5 | C4 | 0.9° | 0.0° |
| C1 | C | C5 | H5 | 179.1° | 180.0° |
| C | C1 | C2 | H1 | 179.9° | 180.0° |
| C1 | C2 | C3 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | S | 178.9° | 179.8° |
| C1 | C2 | C3 | C4 | 0.6° | 0.0° |
| C2 | C1 | C | C5 | 0.7° | 0.0° |
| C2 | C3 | S | C4 | 179.4° | 179.8° |
| C2 | C3 | S | N | 65.8° | 90.2° |
| C2 | C3 | S | O | 47.2° | 23.3° |
| C2 | C3 | S | O1 | 180.0° | 156.2° |
| C2 | C3 | C4 | C5 | 0.4° | NaN° |
| C2 | C3 | C4 | H4 | 179.7° | 179.7° |
| C3 | C2 | C1 | H | 179.9° | 180.0° |
| C3 | S | N | O | 114.9° | 113.6° |
| C3 | S | N | O1 | 115.7° | 113.6° |
| C3 | S | O | O1 | 127.7° | 122.9° |
| S | C3 | C4 | C5 | 179.1° | 179.8° |
| S | C3 | C4 | H4 | 0.9° | 0.0° |
| C3 | S | N | H3 | 180.0° | 180.0° |
| C3 | S | N | H2 | 60.0° | 0.0° |
| S | C3 | C2 | H1 | 1.1° | 0.2° |
| N | S | O | O1 | 122.4° | 122.9° |
| N | S | C3 | C4 | 113.6° | 90.0° |
| S | N | H3 | H2 | 120.0° | 179.9° |
| O | S | C3 | C4 | 133.4° | 156.4° |
| O | S | N | H3 | 65.2° | 66.5° |
| O | S | N | H2 | 174.8° | 113.6° |
| O1 | S | C3 | C4 | 0.6° | 23.6° |
| O1 | S | N | H3 | 64.2° | 66.4° |
| O1 | S | N | H2 | 55.8° | 113.5° |
| C3 | C4 | C5 | H4 | 180.0° | 179.7° |
| C3 | C4 | C5 | C | 0.4° | 0.0° |
| C3 | C4 | C5 | H5 | 179.6° | 180.0° |
| C4 | C3 | C2 | H1 | 179.4° | 180.0° |
| C4 | C5 | C | H5 | 180.0° | 180.0° |
| C | C5 | C4 | H4 | 179.6° | 179.7° |
| C5 | C | C1 | H | 179.3° | 180.0° |
| H4 | C4 | C5 | H5 | 0.4° | 0.3° |
| H | C1 | C2 | H1 | 0.1° | 0.0° |
