T6J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | S | sing | 1.81Å | 1.66Å | |
| O | S | doub | 1.42Å | 1.41Å | |
| S | O1 | doub | 1.42Å | 1.42Å | |
| C1 | S | sing | 1.81Å | 1.72Å | |
| C2 | C1 | sing | 1.51Å | 1.50Å | |
| C2 | N | doub | 1.30Å | 1.36Å | Aromatic |
| N | C3 | sing | 1.36Å | 1.41Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
| C4 | C5 | doub | 1.37Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.42Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.37Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | C8 | doub | 1.41Å | 1.42Å | Aromatic |
| C8 | N1 | sing | 1.38Å | 1.40Å | Aromatic |
| N1 | C2 | sing | 1.36Å | 1.41Å | Aromatic |
| N1 | H9 | sing | 0.97Å | 1.00Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | S | O | 111.3° | 108.6° |
| C | S | O1 | 108.4° | 108.6° |
| C | S | C1 | 97.7° | 102.0° |
| S | C | H1 | 109.5° | 109.5° |
| S | C | H | 109.4° | 109.4° |
| S | C | H2 | 109.5° | 109.5° |
| O | S | O1 | 119.7° | 119.2° |
| O | S | C1 | 110.2° | 108.6° |
| O1 | S | C1 | 107.3° | 108.6° |
| S | C1 | C2 | 116.8° | 109.5° |
| S | C1 | H4 | 107.6° | 109.4° |
| S | C1 | H3 | 107.6° | 109.5° |
| C1 | C2 | N | 124.9° | 124.9° |
| C1 | C2 | N1 | 122.7° | 125.0° |
| C2 | C1 | H4 | 107.6° | 109.5° |
| C2 | C1 | H3 | 107.6° | 109.5° |
| C2 | N | C3 | 105.0° | 109.6° |
| N | C2 | N1 | 112.4° | 110.1° |
| N | C3 | C4 | 129.8° | 133.6° |
| N | C3 | C8 | 109.9° | 106.9° |
| C3 | C4 | C5 | 117.4° | 119.9° |
| C4 | C3 | C8 | 120.3° | 119.5° |
| C3 | C4 | H5 | 121.3° | 120.1° |
| C4 | C5 | C6 | 121.8° | 120.6° |
| C5 | C4 | H5 | 121.3° | 120.0° |
| C4 | C5 | H6 | 119.1° | 119.7° |
| C5 | C6 | C7 | 121.9° | 120.5° |
| C6 | C5 | H6 | 119.1° | 119.7° |
| C5 | C6 | H7 | 119.0° | 119.7° |
| C6 | C7 | C8 | 117.1° | 119.7° |
| C7 | C6 | H7 | 119.1° | 119.8° |
| C6 | C7 | H8 | 121.5° | 120.2° |
| C7 | C8 | C3 | 121.6° | 119.8° |
| C7 | C8 | N1 | 131.6° | 134.2° |
| C8 | C7 | H8 | 121.5° | 120.1° |
| C3 | C8 | N1 | 106.7° | 106.0° |
| C8 | N1 | C2 | 106.0° | 107.4° |
| C8 | N1 | H9 | 127.0° | 126.3° |
| C2 | N1 | H9 | 127.0° | 126.4° |
| H1 | C | H | 109.5° | 109.5° |
| H1 | C | H2 | 109.5° | 109.5° |
| H | C | H2 | 109.5° | 109.4° |
| H4 | C1 | H3 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | S | O | O1 | 127.7° | 125.0° |
| C | S | O | C1 | 107.3° | 110.1° |
| C | S | O1 | C1 | 104.6° | 110.1° |
| C | S | C1 | C2 | 57.8° | 180.0° |
| S | C | H1 | H | 120.0° | 120.0° |
| S | C | H1 | H2 | 120.0° | 120.0° |
| S | C | H | H2 | 120.0° | 119.9° |
| C | S | C1 | H4 | 63.2° | 60.0° |
| C | S | C1 | H3 | 178.9° | 60.0° |
| O | S | O1 | C1 | 126.3° | 124.9° |
| O | S | C1 | C2 | 58.4° | 65.5° |
| O | S | C | H1 | 180.0° | 65.5° |
| O | S | C | H | 60.0° | 174.4° |
| O | S | C | H2 | 60.0° | 54.5° |
| O | S | C1 | H4 | 179.4° | 174.5° |
| O | S | C1 | H3 | 62.7° | 54.5° |
| O1 | S | C1 | C2 | 169.8° | 65.5° |
| O1 | S | C | H1 | 46.4° | 65.5° |
| O1 | S | C | H | 166.4° | 54.5° |
| O1 | S | C | H2 | 73.6° | 174.5° |
| O1 | S | C1 | H4 | 48.8° | 54.5° |
| O1 | S | C1 | H3 | 69.1° | 174.5° |
| S | C1 | C2 | H4 | 121.0° | 120.0° |
| S | C1 | C2 | H3 | 121.1° | 120.0° |
| S | C1 | C2 | N | 81.3° | 90.1° |
| S | C1 | C2 | N1 | 98.5° | 90.0° |
| C1 | S | C | H1 | 64.8° | 180.0° |
| C1 | S | C | H | 55.2° | 59.9° |
| C1 | S | C | H2 | 175.2° | 60.0° |
| S | C1 | H4 | H3 | 116.7° | 120.0° |
| C1 | C2 | N | N1 | 179.8° | 179.9° |
| C1 | C2 | N | C3 | 179.1° | 179.6° |
| C1 | C2 | N1 | C8 | 179.0° | 179.7° |
| C1 | C2 | N1 | H9 | 1.0° | 0.0° |
| C2 | C1 | H4 | H3 | 116.7° | 120.0° |
| C2 | N | C3 | C4 | 176.5° | 179.9° |
| C2 | N | C3 | C8 | 0.4° | 0.4° |
| N | C2 | N1 | C8 | 0.8° | 0.2° |
| N | C2 | N1 | H9 | 179.2° | 179.9° |
| N | C2 | C1 | H4 | 39.8° | 29.9° |
| N | C2 | C1 | H3 | 157.6° | 149.9° |
| N | C3 | C4 | C8 | 176.7° | 179.5° |
| N | C3 | C4 | C5 | 176.1° | 179.9° |
| N | C3 | C8 | C7 | 177.3° | 179.8° |
| N | C3 | C8 | N1 | 0.1° | 0.2° |
| C3 | N | C2 | N1 | 0.8° | 0.3° |
| N | C3 | C4 | H5 | 3.9° | 0.1° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.7° | 0.0° |
| C4 | C3 | C8 | C7 | 0.0° | 0.2° |
| C4 | C3 | C8 | N1 | 177.3° | 179.9° |
| C3 | C4 | C5 | H6 | 179.3° | 180.0° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.4° | 0.7° |
| C5 | C4 | C3 | C8 | 0.5° | 0.5° |
| C4 | C5 | C6 | H7 | 179.6° | 180.0° |
| C5 | C6 | C7 | H7 | 180.0° | 179.3° |
| C5 | C6 | C7 | C8 | 0.2° | 0.9° |
| C6 | C5 | C4 | H5 | 179.3° | 180.0° |
| C5 | C6 | C7 | H8 | 179.8° | 180.0° |
| C6 | C7 | C8 | H8 | 180.0° | 179.0° |
| C6 | C7 | C8 | C3 | 0.4° | 0.5° |
| C6 | C7 | C8 | N1 | 176.2° | 179.4° |
| C7 | C6 | C5 | H6 | 179.6° | 179.4° |
| C7 | C8 | C3 | N1 | 177.3° | 180.0° |
| C7 | C8 | N1 | C2 | 176.5° | 180.0° |
| C7 | C8 | N1 | H9 | 3.5° | 0.2° |
| C8 | C7 | C6 | H7 | 179.8° | 179.7° |
| C3 | C8 | N1 | C2 | 0.5° | 0.1° |
| C3 | C8 | N1 | H9 | 179.5° | 179.7° |
| C8 | C3 | C4 | H5 | 179.5° | 179.6° |
| C3 | C8 | C7 | H8 | 179.6° | 179.5° |
| C8 | N1 | C2 | H9 | 180.0° | 179.8° |
| N1 | C8 | C7 | H8 | 3.8° | 0.4° |
| N1 | C2 | C1 | H4 | 140.4° | 150.0° |
| N1 | C2 | C1 | H3 | 22.5° | 30.0° |
| H5 | C4 | C5 | H6 | 0.7° | 0.0° |
| H6 | C5 | C6 | H7 | 0.4° | 0.0° |
| H7 | C6 | C7 | H8 | 0.2° | 0.7° |
| H1 | C | H | H2 | 120.0° | 120.0° |
