A1ABB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C13 | sing | 1.41Å | 1.43Å | Aromatic |
| C12 | C11 | doub | 1.35Å | 1.37Å | Aromatic |
| C13 | C09 | doub | 1.36Å | 1.38Å | Aromatic |
| C11 | O10 | sing | 1.34Å | 1.37Å | Aromatic |
| C09 | O10 | sing | 1.35Å | 1.38Å | Aromatic |
| C09 | C07 | sing | 1.47Å | 1.45Å | |
| S08 | C07 | sing | 1.76Å | 1.75Å | Aromatic |
| S08 | C04 | sing | 1.76Å | 1.78Å | Aromatic |
| C07 | C06 | doub | 1.37Å | 1.36Å | Aromatic |
| O01 | C02 | doub | 1.22Å | 1.24Å | |
| C04 | C02 | sing | 1.42Å | 1.61Å | |
| C04 | C05 | doub | 1.37Å | 1.35Å | Aromatic |
| C06 | C05 | sing | 1.37Å | 1.44Å | Aromatic |
| C02 | O03 | sing | 1.35Å | 1.25Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| O03 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C12 | C11 | 105.4° | 107.1° |
| C12 | C13 | C09 | 108.5° | 106.8° |
| C12 | C13 | H131 | 125.8° | 126.7° |
| C13 | C12 | H121 | 127.3° | 126.5° |
| C12 | C11 | O10 | 110.3° | 108.7° |
| C12 | C11 | H111 | 124.8° | 125.7° |
| C11 | C12 | H121 | 127.3° | 126.4° |
| C13 | C09 | O10 | 107.2° | 108.0° |
| C13 | C09 | C07 | 129.1° | 126.0° |
| C09 | C13 | H131 | 125.8° | 126.6° |
| C11 | O10 | C09 | 108.7° | 109.4° |
| O10 | C11 | H111 | 124.9° | 125.6° |
| O10 | C09 | C07 | 123.7° | 126.0° |
| C09 | C07 | S08 | 124.7° | 125.2° |
| C09 | C07 | C06 | 128.3° | 125.1° |
| C07 | S08 | C04 | 95.7° | 91.2° |
| S08 | C07 | C06 | 107.0° | 109.7° |
| S08 | C04 | C02 | 126.5° | 125.2° |
| S08 | C04 | C05 | 105.7° | 109.7° |
| C07 | C06 | C05 | 115.1° | 114.7° |
| C07 | C06 | H061 | 122.5° | 122.7° |
| O01 | C02 | C04 | 117.2° | 120.0° |
| O01 | C02 | O03 | 124.8° | 120.0° |
| C02 | C04 | C05 | 127.7° | 125.1° |
| C04 | C02 | O03 | 118.0° | 120.0° |
| C04 | C05 | C06 | 116.4° | 114.7° |
| C04 | C05 | H051 | 121.8° | 122.7° |
| C06 | C05 | H051 | 121.8° | 122.6° |
| C05 | C06 | H061 | 122.4° | 122.6° |
| C02 | O03 | H1 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C12 | C11 | H121 | 180.0° | 179.9° |
| C12 | C13 | C09 | H131 | 180.0° | 179.7° |
| C13 | C12 | C11 | O10 | 0.1° | 0.2° |
| C12 | C13 | C09 | O10 | 0.1° | 0.3° |
| C12 | C13 | C09 | C07 | 179.1° | 179.7° |
| C13 | C12 | C11 | H111 | 180.0° | 179.9° |
| C11 | C12 | C13 | C09 | 0.1° | 0.0° |
| C12 | C11 | O10 | H111 | 180.0° | 179.7° |
| C12 | C11 | O10 | C09 | 0.0° | 0.4° |
| C11 | C12 | C13 | H131 | 179.9° | 179.7° |
| C13 | C09 | O10 | C11 | 0.0° | 0.4° |
| C13 | C09 | O10 | C07 | 179.2° | 180.0° |
| C13 | C09 | C07 | S08 | 18.4° | 0.3° |
| C13 | C09 | C07 | C06 | 160.0° | 180.0° |
| C09 | C13 | C12 | H121 | 179.9° | 180.0° |
| C11 | O10 | C09 | C07 | 179.2° | 179.6° |
| O10 | C11 | C12 | H121 | 179.9° | 179.7° |
| O10 | C09 | C07 | S08 | 162.6° | 179.6° |
| O10 | C09 | C07 | C06 | 19.1° | 0.1° |
| O10 | C09 | C13 | H131 | 180.0° | 179.9° |
| C09 | O10 | C11 | H111 | 180.0° | 180.0° |
| C09 | C07 | S08 | C06 | 178.6° | 179.7° |
| C09 | C07 | S08 | C04 | 179.4° | 179.9° |
| C09 | C07 | C06 | C05 | 179.3° | 180.0° |
| C07 | C09 | C13 | H131 | 0.9° | 0.0° |
| C09 | C07 | C06 | H061 | 0.7° | 0.0° |
| C07 | S08 | C04 | C02 | 179.6° | 179.9° |
| C07 | S08 | C04 | C05 | 0.6° | 0.3° |
| S08 | C07 | C06 | C05 | 0.7° | 0.3° |
| S08 | C07 | C06 | H061 | 179.3° | 179.7° |
| C04 | S08 | C07 | C06 | 0.7° | 0.3° |
| S08 | C04 | C02 | O01 | 21.3° | 179.7° |
| S08 | C04 | C02 | C05 | 179.8° | 179.7° |
| S08 | C04 | C05 | C06 | 0.3° | 0.3° |
| S08 | C04 | C02 | O03 | 158.9° | 0.2° |
| S08 | C04 | C05 | H051 | 179.7° | 179.8° |
| C07 | C06 | C05 | C04 | 0.3° | 0.0° |
| C07 | C06 | C05 | H061 | 180.0° | 180.0° |
| C07 | C06 | C05 | H051 | 179.7° | 180.0° |
| O01 | C02 | C04 | O03 | 179.8° | 179.9° |
| O01 | C02 | C04 | C05 | 158.9° | 0.1° |
| O01 | C02 | O03 | H1 | 0.0° | 0.0° |
| C02 | C04 | C05 | C06 | 179.9° | 180.0° |
| C02 | C04 | C05 | H051 | 0.1° | 0.0° |
| C04 | C02 | O03 | H1 | 179.8° | 179.9° |
| C04 | C05 | C06 | H051 | 180.0° | 180.0° |
| C05 | C04 | C02 | O03 | 20.9° | 180.0° |
| C04 | C05 | C06 | H061 | 179.7° | 180.0° |
| H131 | C13 | C12 | H121 | 0.1° | 0.4° |
| H051 | C05 | C06 | H061 | 0.3° | 0.1° |
| H111 | C11 | C12 | H121 | 0.0° | 0.0° |
