23J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O11 | C09 | doub | 1.21Å | 1.24Å | |
| O10 | C09 | sing | 1.35Å | 1.24Å | |
| C09 | C07 | sing | 1.49Å | 1.49Å | |
| C07 | O08 | doub | 1.21Å | 1.21Å | |
| C07 | C05 | sing | 1.47Å | 1.50Å | |
| C06 | C05 | doub | 1.40Å | 1.40Å | Aromatic |
| C06 | C01 | sing | 1.38Å | 1.39Å | Aromatic |
| C05 | C04 | sing | 1.41Å | 1.40Å | Aromatic |
| C01 | C02 | doub | 1.39Å | 1.39Å | Aromatic |
| C04 | C03 | doub | 1.39Å | 1.40Å | Aromatic |
| C04 | S12 | sing | 1.76Å | 1.76Å | |
| C02 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
| C01 | H1 | sing | 1.08Å | 1.08Å | |
| C02 | H2 | sing | 1.08Å | 1.08Å | |
| C03 | H3 | sing | 1.08Å | 1.08Å | |
| C06 | H4 | sing | 1.08Å | 1.08Å | |
| O10 | H5 | sing | 0.97Å | 0.95Å | |
| S12 | H6 | sing | 1.41Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O11 | C09 | O10 | 129.8° | 120.0° |
| O11 | C09 | C07 | 115.8° | 120.0° |
| O10 | C09 | C07 | 114.4° | 120.0° |
| C09 | O10 | H5 | 109.5° | 117.1° |
| C09 | C07 | O08 | 117.8° | 120.0° |
| C09 | C07 | C05 | 118.3° | 120.0° |
| O08 | C07 | C05 | 123.9° | 120.0° |
| C07 | C05 | C06 | 114.3° | 120.2° |
| C07 | C05 | C04 | 127.0° | 120.3° |
| C05 | C06 | C01 | 121.5° | 119.9° |
| C06 | C05 | C04 | 118.6° | 119.5° |
| C05 | C06 | H4 | 119.2° | 120.1° |
| C06 | C01 | C02 | 119.7° | 120.4° |
| C06 | C01 | H1 | 120.1° | 119.8° |
| C01 | C06 | H4 | 119.3° | 120.0° |
| C05 | C04 | C03 | 119.8° | 119.5° |
| C05 | C04 | S12 | 123.5° | 120.2° |
| C01 | C02 | C03 | 119.5° | 120.5° |
| C02 | C01 | H1 | 120.1° | 119.8° |
| C01 | C02 | H2 | 120.2° | 119.8° |
| C03 | C04 | S12 | 116.7° | 120.2° |
| C04 | C03 | C02 | 120.8° | 120.1° |
| C04 | C03 | H3 | 119.6° | 120.0° |
| C04 | S12 | H6 | 102.0° | 100.0° |
| C03 | C02 | H2 | 120.3° | 119.7° |
| C02 | C03 | H3 | 119.6° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O11 | C09 | O10 | C07 | 179.5° | 180.0° |
| O11 | C09 | C07 | O08 | 79.9° | 174.8° |
| O11 | C09 | C07 | C05 | 101.6° | 5.1° |
| O11 | C09 | O10 | H5 | 0.0° | 0.0° |
| O10 | C09 | C07 | O08 | 100.5° | 5.2° |
| O10 | C09 | C07 | C05 | 77.9° | 174.9° |
| C09 | C07 | O08 | C05 | 178.3° | 179.9° |
| C09 | C07 | C05 | C06 | 3.7° | 5.9° |
| C09 | C07 | C05 | C04 | 177.5° | 173.8° |
| C07 | C09 | O10 | H5 | 179.5° | 180.0° |
| O08 | C07 | C05 | C06 | 174.6° | 174.0° |
| O08 | C07 | C05 | C04 | 4.2° | 6.3° |
| C07 | C05 | C06 | C04 | 179.0° | 179.8° |
| C07 | C05 | C06 | C01 | 179.1° | 179.7° |
| C07 | C05 | C04 | C03 | 179.0° | 180.0° |
| C07 | C05 | C04 | S12 | 1.5° | 0.0° |
| C07 | C05 | C06 | H4 | 0.9° | 0.2° |
| C05 | C06 | C01 | H4 | 180.0° | 179.5° |
| C05 | C06 | C01 | C02 | 0.0° | 0.5° |
| C06 | C05 | C04 | C03 | 0.2° | 0.3° |
| C06 | C05 | C04 | S12 | 179.7° | 179.8° |
| C05 | C06 | C01 | H1 | 180.0° | 179.7° |
| C01 | C06 | C05 | C04 | 0.1° | 0.5° |
| C06 | C01 | C02 | H1 | 180.0° | 179.8° |
| C06 | C01 | C02 | C03 | 0.1° | 0.3° |
| C06 | C01 | C02 | H2 | 179.9° | 179.7° |
| C05 | C04 | C03 | S12 | 179.6° | 180.0° |
| C05 | C04 | C03 | C02 | 0.1° | 0.0° |
| C05 | C04 | C03 | H3 | 179.9° | 180.0° |
| C04 | C05 | C06 | H4 | 179.9° | 180.0° |
| C05 | C04 | S12 | H6 | 180.0° | 90.0° |
| C01 | C02 | C03 | C04 | 0.0° | 0.0° |
| C01 | C02 | C03 | H2 | 180.0° | 180.0° |
| C01 | C02 | C03 | H3 | 180.0° | 180.0° |
| C02 | C01 | C06 | H4 | 180.0° | 180.0° |
| C04 | C03 | C02 | H3 | 180.0° | 179.9° |
| C04 | C03 | C02 | H2 | 180.0° | 180.0° |
| C03 | C04 | S12 | H6 | 0.5° | 90.0° |
| S12 | C04 | C03 | C02 | 179.7° | 180.0° |
| S12 | C04 | C03 | H3 | 0.3° | 0.1° |
| C03 | C02 | C01 | H1 | 180.0° | 180.0° |
| H1 | C01 | C02 | H2 | 0.0° | 0.1° |
| H1 | C01 | C06 | H4 | 0.0° | 0.2° |
| H2 | C02 | C03 | H3 | 0.0° | 0.0° |
