S2T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | doub | 1.38Å | 1.38Å | Aromatic |
| C01 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
| CL | C06 | sing | 1.74Å | 1.74Å | |
| C06 | C05 | doub | 1.38Å | 1.40Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.38Å | Aromatic |
| C05 | C07 | sing | 1.51Å | 1.53Å | |
| C07 | C09 | sing | 1.51Å | 1.50Å | |
| C07 | O08 | sing | 1.45Å | 1.41Å | |
| C09 | O15 | doub | 1.21Å | 1.27Å | |
| C09 | O14 | sing | 1.34Å | 1.26Å | |
| O08 | C10 | sing | 1.34Å | 1.42Å | |
| C10 | O11 | doub | 1.21Å | 1.24Å | |
| C10 | C12 | sing | 1.51Å | 1.51Å | |
| C01 | H1 | sing | 1.08Å | 1.08Å | |
| C02 | H2 | sing | 1.08Å | 1.08Å | |
| C03 | H3 | sing | 1.08Å | 1.08Å | |
| C04 | H4 | sing | 1.08Å | 1.08Å | |
| C07 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| O14 | H9 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | C06 | 120.0° | 120.0° |
| C01 | C02 | C03 | 118.9° | 120.0° |
| C02 | C01 | H1 | 120.0° | 120.0° |
| C01 | C02 | H2 | 120.5° | 120.0° |
| C01 | C06 | CL | 116.4° | 120.0° |
| C01 | C06 | C05 | 121.6° | 120.0° |
| C06 | C01 | H1 | 120.0° | 120.0° |
| C02 | C03 | C04 | 121.0° | 120.0° |
| C03 | C02 | H2 | 120.6° | 119.9° |
| C02 | C03 | H3 | 119.5° | 120.0° |
| CL | C06 | C05 | 122.0° | 120.0° |
| C06 | C05 | C04 | 117.8° | 120.0° |
| C06 | C05 | C07 | 122.8° | 120.0° |
| C03 | C04 | C05 | 120.6° | 120.0° |
| C04 | C03 | H3 | 119.5° | 119.9° |
| C03 | C04 | H4 | 119.7° | 120.0° |
| C04 | C05 | C07 | 119.4° | 120.0° |
| C05 | C04 | H4 | 119.7° | 120.0° |
| C05 | C07 | C09 | 107.2° | 109.5° |
| C05 | C07 | O08 | 112.6° | 109.4° |
| C05 | C07 | H5 | 109.8° | 109.5° |
| C09 | C07 | O08 | 105.1° | 109.5° |
| C07 | C09 | O15 | 119.0° | 120.0° |
| C07 | C09 | O14 | 118.3° | 120.0° |
| C09 | C07 | H5 | 110.3° | 109.5° |
| C07 | O08 | C10 | 118.2° | 117.0° |
| O08 | C07 | H5 | 111.6° | 109.4° |
| O15 | C09 | O14 | 122.7° | 120.0° |
| C09 | O14 | H9 | 109.5° | 117.0° |
| O08 | C10 | O11 | 124.4° | 120.0° |
| O08 | C10 | C12 | 113.3° | 120.0° |
| O11 | C10 | C12 | 115.9° | 120.0° |
| C10 | C12 | H6 | 109.5° | 109.4° |
| C10 | C12 | H7 | 109.5° | 109.5° |
| C10 | C12 | H8 | 109.5° | 109.5° |
| H6 | C12 | H7 | 109.5° | 109.5° |
| H6 | C12 | H8 | 109.4° | 109.5° |
| H7 | C12 | H8 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | C06 | H1 | 180.0° | 179.7° |
| C01 | C02 | C03 | H2 | 180.0° | 179.9° |
| C02 | C01 | C06 | CL | 179.7° | 179.9° |
| C02 | C01 | C06 | C05 | 0.4° | 0.0° |
| C01 | C02 | C03 | C04 | 0.2° | 0.1° |
| C01 | C02 | C03 | H3 | 179.8° | 180.0° |
| C06 | C01 | C02 | C03 | 0.2° | 0.1° |
| C01 | C06 | CL | C05 | 179.8° | 180.0° |
| C01 | C06 | C05 | C04 | 0.6° | 0.0° |
| C01 | C06 | C05 | C07 | 179.6° | 179.9° |
| C06 | C01 | C02 | H2 | 179.8° | 180.0° |
| C02 | C03 | C04 | H3 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 0.5° | 0.0° |
| C03 | C02 | C01 | H1 | 179.8° | 179.7° |
| C02 | C03 | C04 | H4 | 179.5° | 180.0° |
| CL | C06 | C05 | C04 | 179.5° | 180.0° |
| CL | C06 | C05 | C07 | 0.2° | 0.1° |
| CL | C06 | C01 | H1 | 0.3° | 0.3° |
| C06 | C05 | C04 | C03 | 0.7° | 0.0° |
| C06 | C05 | C04 | C07 | 179.7° | 179.9° |
| C06 | C05 | C07 | C09 | 68.3° | 85.0° |
| C06 | C05 | C07 | O08 | 176.5° | 155.0° |
| C05 | C06 | C01 | H1 | 179.6° | 179.7° |
| C06 | C05 | C04 | H4 | 179.3° | 180.0° |
| C06 | C05 | C07 | H5 | 51.5° | 35.1° |
| C03 | C04 | C05 | H4 | 180.0° | 180.0° |
| C03 | C04 | C05 | C07 | 179.6° | 180.0° |
| C04 | C03 | C02 | H2 | 179.7° | 180.0° |
| C04 | C05 | C07 | C09 | 111.4° | 95.0° |
| C04 | C05 | C07 | O08 | 3.8° | 25.0° |
| C05 | C04 | C03 | H3 | 179.5° | 180.0° |
| C04 | C05 | C07 | H5 | 128.8° | 145.0° |
| C05 | C07 | C09 | O08 | 120.0° | 120.0° |
| C05 | C07 | C09 | H5 | 119.5° | 120.0° |
| C05 | C07 | O08 | H5 | 124.1° | 120.0° |
| C05 | C07 | C09 | O15 | 41.1° | 115.0° |
| C05 | C07 | C09 | O14 | 138.7° | 65.0° |
| C05 | C07 | O08 | C10 | 125.4° | 150.0° |
| C07 | C05 | C04 | H4 | 0.4° | 0.0° |
| C09 | C07 | O08 | H5 | 119.6° | 120.0° |
| C07 | C09 | O15 | O14 | 179.8° | 180.0° |
| C09 | C07 | O08 | C10 | 118.2° | 90.0° |
| C07 | C09 | O14 | H9 | 179.8° | 180.0° |
| O08 | C07 | C09 | O15 | 79.0° | 5.0° |
| O08 | C07 | C09 | O14 | 101.2° | 175.0° |
| C07 | O08 | C10 | O11 | 48.6° | 0.0° |
| C07 | O08 | C10 | C12 | 160.9° | 179.7° |
| O15 | C09 | C07 | H5 | 160.6° | 125.0° |
| O15 | C09 | O14 | H9 | 0.0° | 0.0° |
| O14 | C09 | C07 | H5 | 19.2° | 55.0° |
| O08 | C10 | O11 | C12 | 149.8° | 179.7° |
| C10 | O08 | C07 | H5 | 1.3° | 30.0° |
| O08 | C10 | C12 | H6 | 153.2° | 179.7° |
| O08 | C10 | C12 | H7 | 33.1° | 59.7° |
| O08 | C10 | C12 | H8 | 86.8° | 60.3° |
| O11 | C10 | C12 | H6 | 0.0° | 0.0° |
| O11 | C10 | C12 | H7 | 120.0° | 120.0° |
| O11 | C10 | C12 | H8 | 120.0° | 120.0° |
| C10 | C12 | H6 | H7 | 120.1° | 120.0° |
| C10 | C12 | H6 | H8 | 120.0° | 120.0° |
| C10 | C12 | H7 | H8 | 120.0° | 120.0° |
| H1 | C01 | C02 | H2 | 0.2° | 0.4° |
| H2 | C02 | C03 | H3 | 0.2° | 0.0° |
| H3 | C03 | C04 | H4 | 0.5° | 0.0° |
| H6 | C12 | H7 | H8 | 119.9° | 120.0° |
