654
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1T | C2T | sing | 1.78Å | 1.73Å | Aromatic |
| S1T | C5T | sing | 1.79Å | 1.72Å | Aromatic |
| C2T | C3T | doub | 1.37Å | 1.39Å | Aromatic |
| C2T | C1I | sing | 1.48Å | 1.43Å | Aromatic |
| C3T | C4T | sing | 1.38Å | 1.41Å | Aromatic |
| C3T | H3TC | sing | 1.08Å | 1.08Å | |
| C4T | C5T | doub | 1.36Å | 1.35Å | Aromatic |
| C4T | H4TC | sing | 1.08Å | 1.08Å | |
| C5T | H5TC | sing | 1.08Å | 1.08Å | |
| C1I | N2I | sing | 1.35Å | 1.34Å | Aromatic |
| C1I | C3I | doub | 1.36Å | 1.37Å | Aromatic |
| N2I | C5I | doub | 1.30Å | 1.30Å | Aromatic |
| C3I | N4I | sing | 1.37Å | 1.31Å | Aromatic |
| C3I | H3IC | sing | 1.08Å | 1.08Å | |
| N4I | C5I | sing | 1.35Å | 1.32Å | Aromatic |
| N4I | C1 | sing | 1.47Å | 1.43Å | |
| C5I | H5IC | sing | 1.08Å | 1.08Å | |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C1 | HC11 | sing | 1.09Å | 1.10Å | |
| C1 | HC12 | sing | 1.09Å | 1.10Å | |
| C2 | C3 | doub | 1.38Å | 1.37Å | Aromatic |
| C2 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | HC3 | sing | 1.08Å | 1.08Å | |
| C4 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | HC4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.38Å | 1.37Å | Aromatic |
| C5 | HC5 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | HC6 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | sing | 1.51Å | 1.50Å | |
| C8 | HC81 | sing | 1.09Å | 1.10Å | |
| C8 | HC82 | sing | 1.09Å | 1.10Å | |
| C8 | HC83 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2T | S1T | C5T | 90.2° | 98.2° |
| S1T | C2T | C3T | 112.1° | 101.9° |
| S1T | C2T | C1I | 122.6° | 129.1° |
| S1T | C5T | C4T | 113.4° | 102.0° |
| S1T | C5T | H5TC | 123.3° | 129.0° |
| C3T | C2T | C1I | 125.3° | 129.0° |
| C2T | C3T | C4T | 111.7° | 118.7° |
| C2T | C3T | H3TC | 124.1° | 120.7° |
| C2T | C1I | N2I | 127.7° | 126.2° |
| C2T | C1I | C3I | 122.8° | 126.1° |
| C4T | C3T | H3TC | 124.1° | 120.6° |
| C3T | C4T | C5T | 112.5° | 119.2° |
| C3T | C4T | H4TC | 123.8° | 120.5° |
| C5T | C4T | H4TC | 123.7° | 120.4° |
| C4T | C5T | H5TC | 123.3° | 128.9° |
| N2I | C1I | C3I | 109.5° | 107.7° |
| C1I | N2I | C5I | 106.9° | 109.2° |
| C1I | C3I | N4I | 103.5° | 106.6° |
| C1I | C3I | H3IC | 128.2° | 126.7° |
| N2I | C5I | N4I | 108.7° | 109.0° |
| N2I | C5I | H5IC | 125.6° | 125.4° |
| N4I | C3I | H3IC | 128.3° | 126.7° |
| C3I | N4I | C5I | 111.4° | 107.5° |
| C3I | N4I | C1 | 122.8° | 126.2° |
| C5I | N4I | C1 | 125.8° | 126.2° |
| N4I | C5I | H5IC | 125.7° | 125.6° |
| N4I | C1 | C2 | 110.0° | 109.5° |
| N4I | C1 | HC11 | 109.2° | 109.5° |
| N4I | C1 | HC12 | 109.3° | 109.5° |
| C2 | C1 | HC11 | 109.2° | 109.5° |
| C2 | C1 | HC12 | 109.3° | 109.5° |
| C1 | C2 | C3 | 118.8° | 120.0° |
| C1 | C2 | C5 | 119.0° | 120.0° |
| HC11 | C1 | HC12 | 109.9° | 109.4° |
| C3 | C2 | C5 | 122.2° | 120.0° |
| C2 | C3 | C4 | 118.6° | 120.0° |
| C2 | C3 | HC3 | 120.7° | 120.0° |
| C2 | C5 | C6 | 119.7° | 120.0° |
| C2 | C5 | HC5 | 120.1° | 120.0° |
| C4 | C3 | HC3 | 120.7° | 120.0° |
| C3 | C4 | C7 | 119.6° | 120.0° |
| C3 | C4 | HC4 | 120.2° | 120.0° |
| C7 | C4 | HC4 | 120.2° | 120.0° |
| C4 | C7 | C6 | 121.0° | 120.0° |
| C4 | C7 | C8 | 120.8° | 120.0° |
| C6 | C5 | HC5 | 120.1° | 120.0° |
| C5 | C6 | C7 | 118.8° | 120.0° |
| C5 | C6 | HC6 | 120.6° | 120.0° |
| C7 | C6 | HC6 | 120.6° | 120.0° |
| C6 | C7 | C8 | 118.1° | 120.0° |
| C7 | C8 | HC81 | 109.4° | 109.5° |
| C7 | C8 | HC82 | 109.5° | 109.5° |
| C7 | C8 | HC83 | 109.5° | 109.4° |
| HC81 | C8 | HC82 | 109.5° | 109.5° |
| HC81 | C8 | HC83 | 109.5° | 109.5° |
| HC82 | C8 | HC83 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1T | C2T | C3T | C1I | 179.2° | 179.8° |
| S1T | C2T | C3T | C4T | 1.9° | 0.4° |
| S1T | C2T | C3T | H3TC | 178.1° | 179.9° |
| C2T | S1T | C5T | C4T | 2.0° | 0.0° |
| C2T | S1T | C5T | H5TC | 178.0° | 180.0° |
| S1T | C2T | C1I | N2I | 177.1° | 180.0° |
| S1T | C2T | C1I | C3I | 3.9° | 0.3° |
| C5T | S1T | C2T | C3T | 0.0° | 0.2° |
| C5T | S1T | C2T | C1I | 179.3° | 180.0° |
| S1T | C5T | C4T | C3T | 3.4° | 0.3° |
| S1T | C5T | C4T | H5TC | 180.0° | 180.0° |
| S1T | C5T | C4T | H4TC | 176.6° | 180.0° |
| C2T | C3T | C4T | H3TC | 180.0° | 179.6° |
| C2T | C3T | C4T | C5T | 3.4° | 0.5° |
| C2T | C3T | C4T | H4TC | 176.6° | 179.8° |
| C3T | C2T | C1I | N2I | 2.0° | 0.2° |
| C3T | C2T | C1I | C3I | 176.9° | 180.0° |
| C1I | C2T | C3T | C4T | 178.9° | 179.8° |
| C1I | C2T | C3T | H3TC | 1.1° | 0.3° |
| C2T | C1I | N2I | C3I | 179.1° | 179.8° |
| C2T | C1I | N2I | C5I | 179.0° | 180.0° |
| C2T | C1I | C3I | N4I | 179.2° | 179.8° |
| C2T | C1I | C3I | H3IC | 0.9° | 0.1° |
| C3T | C4T | C5T | H4TC | 180.0° | 179.7° |
| C3T | C4T | C5T | H5TC | 176.6° | 179.7° |
| H3TC | C3T | C4T | C5T | 176.6° | 180.0° |
| H3TC | C3T | C4T | H4TC | 3.4° | 0.2° |
| H4TC | C4T | C5T | H5TC | 3.4° | 0.0° |
| N2I | C1I | C3I | N4I | 0.0° | 0.4° |
| N2I | C1I | C3I | H3IC | 180.0° | 179.9° |
| C1I | N2I | C5I | N4I | 0.2° | 0.1° |
| C1I | N2I | C5I | H5IC | 179.9° | 180.0° |
| C3I | C1I | N2I | C5I | 0.1° | 0.2° |
| C1I | C3I | N4I | H3IC | 180.0° | 179.7° |
| C1I | C3I | N4I | C5I | 0.1° | 0.4° |
| C1I | C3I | N4I | C1 | 176.9° | 179.9° |
| N2I | C5I | N4I | C3I | 0.2° | 0.3° |
| N2I | C5I | N4I | H5IC | 180.0° | 180.0° |
| N2I | C5I | N4I | C1 | 176.8° | 180.0° |
| C3I | N4I | C5I | C1 | 176.7° | 179.7° |
| C3I | N4I | C5I | H5IC | 179.8° | 179.7° |
| C3I | N4I | C1 | C2 | 75.2° | 90.3° |
| C3I | N4I | C1 | HC11 | 165.1° | 149.7° |
| C3I | N4I | C1 | HC12 | 44.8° | 29.8° |
| H3IC | C3I | N4I | C5I | 179.9° | 179.9° |
| H3IC | C3I | N4I | C1 | 3.1° | 0.2° |
| C5I | N4I | C1 | C2 | 108.5° | 90.1° |
| C5I | N4I | C1 | HC11 | 11.2° | 29.9° |
| C5I | N4I | C1 | HC12 | 131.5° | 149.9° |
| C1 | N4I | C5I | H5IC | 3.2° | 0.0° |
| N4I | C1 | C2 | HC11 | 119.8° | 120.0° |
| N4I | C1 | C2 | HC12 | 120.0° | 120.0° |
| N4I | C1 | HC11 | HC12 | 119.9° | 120.0° |
| N4I | C1 | C2 | C3 | 161.8° | 90.1° |
| N4I | C1 | C2 | C5 | 18.8° | 90.0° |
| C2 | C1 | HC11 | HC12 | 119.8° | 120.0° |
| C1 | C2 | C3 | C5 | 179.4° | 179.9° |
| C1 | C2 | C3 | C4 | 179.6° | 180.0° |
| C1 | C2 | C3 | HC3 | 0.4° | 0.1° |
| C1 | C2 | C5 | C6 | 180.0° | 179.8° |
| C1 | C2 | C5 | HC5 | 0.0° | 0.1° |
| HC11 | C1 | C2 | C3 | 78.4° | 149.9° |
| HC11 | C1 | C2 | C5 | 101.0° | 30.0° |
| HC12 | C1 | C2 | C3 | 41.9° | 29.9° |
| HC12 | C1 | C2 | C5 | 138.7° | 149.9° |
| C2 | C3 | C4 | HC3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C7 | 0.4° | 0.1° |
| C2 | C3 | C4 | HC4 | 179.5° | 179.9° |
| C3 | C2 | C5 | C6 | 0.6° | 0.3° |
| C3 | C2 | C5 | HC5 | 179.4° | 180.0° |
| C5 | C2 | C3 | C4 | 0.2° | 0.1° |
| C5 | C2 | C3 | HC3 | 179.8° | 180.0° |
| C2 | C5 | C6 | HC5 | 180.0° | 179.7° |
| C2 | C5 | C6 | C7 | 0.3° | 0.5° |
| C2 | C5 | C6 | HC6 | 179.7° | 179.9° |
| C3 | C4 | C7 | HC4 | 180.0° | 180.0° |
| C3 | C4 | C7 | C6 | 0.7° | 0.4° |
| C3 | C4 | C7 | C8 | 177.0° | 180.0° |
| HC3 | C3 | C4 | C7 | 179.5° | 180.0° |
| HC3 | C3 | C4 | HC4 | 0.5° | 0.0° |
| C4 | C7 | C6 | C5 | 0.4° | 0.5° |
| C4 | C7 | C6 | C8 | 177.8° | 179.7° |
| C4 | C7 | C6 | HC6 | 179.7° | 179.9° |
| C4 | C7 | C8 | HC81 | 50.8° | 90.0° |
| C4 | C7 | C8 | HC82 | 170.8° | 149.9° |
| C4 | C7 | C8 | HC83 | 69.2° | 30.0° |
| HC4 | C4 | C7 | C6 | 179.3° | 179.7° |
| HC4 | C4 | C7 | C8 | 3.1° | 0.0° |
| C5 | C6 | C7 | HC6 | 180.0° | 179.5° |
| C5 | C6 | C7 | C8 | 177.4° | 179.8° |
| HC5 | C5 | C6 | C7 | 179.7° | 179.8° |
| HC5 | C5 | C6 | HC6 | 0.3° | 0.2° |
| C6 | C7 | C8 | HC81 | 127.0° | 90.3° |
| C6 | C7 | C8 | HC82 | 7.0° | 29.7° |
| C6 | C7 | C8 | HC83 | 113.0° | 149.7° |
| HC6 | C6 | C7 | C8 | 2.6° | 0.2° |
| C7 | C8 | HC81 | HC82 | 120.0° | 120.0° |
| C7 | C8 | HC81 | HC83 | 120.0° | 119.9° |
| C7 | C8 | HC82 | HC83 | 120.0° | 120.0° |
| HC81 | C8 | HC82 | HC83 | 120.0° | 120.0° |
