NTS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.36Å | 1.40Å | Aromatic |
| C1 | C9 | sing | 1.41Å | 1.40Å | Aromatic |
| C1 | S1 | sing | 1.76Å | 1.82Å | |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.36Å | 1.39Å | Aromatic |
| C3 | S3 | sing | 1.76Å | 1.82Å | |
| C4 | C10 | sing | 1.41Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.36Å | 1.39Å | Aromatic |
| C5 | C10 | sing | 1.41Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | S6 | sing | 1.76Å | 1.82Å | |
| C7 | C8 | doub | 1.36Å | 1.39Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C8 | C9 | sing | 1.41Å | 1.40Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.09Å | |
| C9 | C10 | doub | 1.42Å | 1.40Å | Aromatic |
| O11 | S1 | doub | 1.45Å | 1.80Å | |
| O12 | S1 | doub | 1.45Å | 1.80Å | |
| O13 | S1 | sing | 1.45Å | 1.80Å | |
| O31 | S3 | doub | 1.46Å | 1.80Å | |
| O32 | S3 | doub | 1.45Å | 1.80Å | |
| O33 | S3 | sing | 1.45Å | 1.80Å | |
| O61 | S6 | doub | 1.46Å | 1.80Å | |
| O62 | S6 | doub | 1.45Å | 1.80Å | |
| O63 | S6 | sing | 1.45Å | 1.80Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C9 | 120.0° | 119.7° |
| C2 | C1 | S1 | 118.3° | 120.1° |
| C1 | C2 | C3 | 120.3° | 120.9° |
| C1 | C2 | H2 | 120.2° | 119.5° |
| C9 | C1 | S1 | 121.7° | 120.2° |
| C1 | C9 | C8 | 121.2° | 121.3° |
| C1 | C9 | C10 | 119.6° | 119.4° |
| C1 | S1 | O11 | 109.3° | 106.4° |
| C1 | S1 | O12 | 110.2° | 106.4° |
| C1 | S1 | O13 | 109.2° | 106.4° |
| C3 | C2 | H2 | 119.6° | 119.5° |
| C2 | C3 | C4 | 119.8° | 121.0° |
| C2 | C3 | S3 | 120.0° | 119.5° |
| C4 | C3 | S3 | 120.1° | 119.5° |
| C3 | C4 | C10 | 120.1° | 119.7° |
| C3 | C4 | H4 | 119.5° | 120.2° |
| C3 | S3 | O31 | 109.2° | 106.4° |
| C3 | S3 | O32 | 109.4° | 106.4° |
| C3 | S3 | O33 | 109.5° | 106.4° |
| C10 | C4 | H4 | 120.4° | 120.2° |
| C4 | C10 | C5 | 119.5° | 121.3° |
| C4 | C10 | C9 | 120.2° | 119.4° |
| C6 | C5 | C10 | 120.2° | 119.6° |
| C6 | C5 | H5 | 119.4° | 120.2° |
| C5 | C6 | C7 | 119.8° | 121.0° |
| C5 | C6 | S6 | 120.1° | 119.5° |
| C10 | C5 | H5 | 120.4° | 120.2° |
| C5 | C10 | C9 | 120.3° | 119.4° |
| C7 | C6 | S6 | 120.1° | 119.5° |
| C6 | C7 | C8 | 120.0° | 121.0° |
| C6 | C7 | H7 | 119.9° | 119.5° |
| C6 | S6 | O61 | 109.1° | 106.4° |
| C6 | S6 | O62 | 109.5° | 106.4° |
| C6 | S6 | O63 | 109.5° | 106.4° |
| C8 | C7 | H7 | 120.0° | 119.5° |
| C7 | C8 | C9 | 120.5° | 119.6° |
| C7 | C8 | H8 | 118.3° | 120.2° |
| C9 | C8 | H8 | 121.2° | 120.2° |
| C8 | C9 | C10 | 119.2° | 119.4° |
| O11 | S1 | O12 | 109.4° | 112.3° |
| O11 | S1 | O13 | 109.4° | 112.4° |
| O12 | S1 | O13 | 109.4° | 112.3° |
| O31 | S3 | O32 | 109.5° | 112.3° |
| O31 | S3 | O33 | 109.5° | 112.4° |
| O32 | S3 | O33 | 109.8° | 112.4° |
| O61 | S6 | O62 | 109.5° | 112.3° |
| O61 | S6 | O63 | 109.4° | 112.3° |
| O62 | S6 | O63 | 109.8° | 112.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C9 | S1 | 179.9° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.0° | 0.0° |
| C1 | C2 | C3 | S3 | 180.0° | 180.0° |
| C2 | C1 | C9 | C8 | 180.0° | 180.0° |
| C2 | C1 | C9 | C10 | 0.1° | 0.0° |
| C2 | C1 | S1 | O11 | 138.3° | 97.0° |
| C2 | C1 | S1 | O12 | 101.5° | 143.0° |
| C2 | C1 | S1 | O13 | 18.7° | 23.0° |
| C9 | C1 | C2 | C3 | 0.0° | 0.0° |
| C9 | C1 | C2 | H2 | 180.0° | 179.9° |
| C1 | C9 | C10 | C4 | 0.1° | 0.0° |
| C1 | C9 | C10 | C5 | 180.0° | 179.8° |
| C1 | C9 | C8 | C7 | 180.0° | 180.0° |
| C1 | C9 | C8 | C10 | 180.0° | 180.0° |
| C1 | C9 | C8 | H8 | 0.0° | 0.0° |
| C9 | C1 | S1 | O11 | 41.6° | 83.0° |
| C9 | C1 | S1 | O12 | 78.6° | 37.0° |
| C9 | C1 | S1 | O13 | 161.2° | 157.0° |
| S1 | C1 | C2 | C3 | 179.9° | 180.0° |
| S1 | C1 | C2 | H2 | 0.0° | 0.1° |
| S1 | C1 | C9 | C8 | 0.1° | 0.0° |
| S1 | C1 | C9 | C10 | 180.0° | 180.0° |
| C1 | S1 | O11 | O12 | 120.7° | 116.1° |
| C1 | S1 | O11 | O13 | 119.5° | 116.1° |
| C1 | S1 | O12 | O13 | 120.1° | 116.1° |
| C2 | C3 | C4 | S3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C10 | 0.0° | 0.0° |
| C2 | C3 | C4 | H4 | 179.8° | 180.0° |
| C2 | C3 | S3 | O31 | 76.2° | 90.0° |
| C2 | C3 | S3 | O32 | 164.0° | 30.0° |
| C2 | C3 | S3 | O33 | 43.7° | 150.0° |
| H2 | C2 | C3 | C4 | 180.0° | 179.9° |
| H2 | C2 | C3 | S3 | 0.1° | 0.1° |
| C3 | C4 | C10 | H4 | 179.8° | 180.0° |
| C3 | C4 | C10 | C5 | 180.0° | 179.8° |
| C3 | C4 | C10 | C9 | 0.0° | 0.0° |
| C4 | C3 | S3 | O31 | 103.8° | 90.0° |
| C4 | C3 | S3 | O32 | 16.0° | 150.0° |
| C4 | C3 | S3 | O33 | 136.4° | 30.0° |
| S3 | C3 | C4 | C10 | 180.0° | 180.0° |
| S3 | C3 | C4 | H4 | 0.1° | 0.0° |
| C3 | S3 | O31 | O32 | 119.7° | 116.1° |
| C3 | S3 | O31 | O33 | 119.8° | 116.1° |
| C3 | S3 | O32 | O33 | 120.1° | 116.1° |
| C4 | C10 | C5 | C6 | 180.0° | 179.8° |
| C4 | C10 | C5 | C9 | 180.0° | 179.8° |
| C4 | C10 | C5 | H5 | 0.1° | 0.2° |
| C4 | C10 | C9 | C8 | 180.0° | 180.0° |
| H4 | C4 | C10 | C5 | 0.2° | 0.2° |
| H4 | C4 | C10 | C9 | 179.9° | 180.0° |
| C6 | C5 | C10 | H5 | 179.9° | 179.5° |
| C5 | C6 | C7 | S6 | 179.9° | 179.8° |
| C5 | C6 | C7 | C8 | 0.0° | 0.2° |
| C5 | C6 | C7 | H7 | 180.0° | 179.8° |
| C6 | C5 | C10 | C9 | 0.0° | 0.5° |
| C5 | C6 | S6 | O61 | 112.2° | 90.2° |
| C5 | C6 | S6 | O62 | 7.6° | 149.7° |
| C5 | C6 | S6 | O63 | 128.1° | 29.7° |
| C10 | C5 | C6 | C7 | 0.0° | 0.5° |
| C10 | C5 | C6 | S6 | 179.9° | 179.8° |
| C5 | C10 | C9 | C8 | 0.0° | 0.2° |
| H5 | C5 | C6 | C7 | 179.9° | 180.0° |
| H5 | C5 | C6 | S6 | 0.2° | 0.2° |
| H5 | C5 | C10 | C9 | 179.9° | 180.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.0° | 0.0° |
| C6 | C7 | C8 | H8 | 180.0° | 180.0° |
| C7 | C6 | S6 | O61 | 67.7° | 90.0° |
| C7 | C6 | S6 | O62 | 172.5° | 30.0° |
| C7 | C6 | S6 | O63 | 52.0° | 150.0° |
| S6 | C6 | C7 | C8 | 179.9° | 180.0° |
| S6 | C6 | C7 | H7 | 0.1° | 0.0° |
| C6 | S6 | O61 | O62 | 119.8° | 116.1° |
| C6 | S6 | O61 | O63 | 119.8° | 116.1° |
| C6 | S6 | O62 | O63 | 120.3° | 116.1° |
| C7 | C8 | C9 | H8 | 179.9° | 180.0° |
| C7 | C8 | C9 | C10 | 0.0° | 0.0° |
| H7 | C7 | C8 | C9 | 180.0° | 180.0° |
| H7 | C7 | C8 | H8 | 0.1° | 0.0° |
| H8 | C8 | C9 | C10 | 180.0° | 180.0° |
| O11 | S1 | O12 | O13 | 119.8° | 127.8° |
| O31 | S3 | O32 | O33 | 120.2° | 127.9° |
| O61 | S6 | O62 | O63 | 120.2° | 127.8° |
