A1JA9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O03 | S02 | doub | 1.42Å | 1.53Å | |
| O04 | S02 | doub | 1.42Å | 1.54Å | |
| S02 | O01 | sing | 1.52Å | 1.51Å | |
| S02 | C05 | sing | 1.76Å | 1.82Å | |
| C11 | C05 | sing | 1.39Å | 1.43Å | Aromatic |
| C11 | C09 | doub | 1.33Å | 1.40Å | Aromatic |
| C05 | C06 | doub | 1.33Å | 1.41Å | Aromatic |
| C09 | CL10 | sing | 1.74Å | 1.78Å | |
| C09 | S08 | sing | 1.76Å | 1.69Å | Aromatic |
| C06 | CL07 | sing | 1.74Å | 1.79Å | |
| C06 | S08 | sing | 1.76Å | 1.70Å | Aromatic |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| O01 | H2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O03 | S02 | O04 | 101.6° | 123.2° |
| O03 | S02 | O01 | 112.1° | 106.4° |
| O03 | S02 | C05 | 114.2° | 106.4° |
| O04 | S02 | O01 | 111.1° | 106.4° |
| O04 | S02 | C05 | 103.3° | 106.4° |
| O01 | S02 | C05 | 113.4° | 107.2° |
| S02 | O01 | H2 | 109.5° | 114.0° |
| S02 | C05 | C11 | 123.9° | 122.6° |
| S02 | C05 | C06 | 121.6° | 122.6° |
| C05 | C11 | C09 | 113.3° | 114.9° |
| C11 | C05 | C06 | 114.3° | 114.8° |
| C05 | C11 | H1 | 123.4° | 122.5° |
| C11 | C09 | CL10 | 127.7° | 125.2° |
| C11 | C09 | S08 | 107.7° | 109.6° |
| C09 | C11 | H1 | 123.3° | 122.6° |
| C05 | C06 | CL07 | 127.7° | 125.1° |
| C05 | C06 | S08 | 106.4° | 109.7° |
| CL10 | C09 | S08 | 124.6° | 125.2° |
| C09 | S08 | C06 | 98.3° | 91.0° |
| CL07 | C06 | S08 | 125.9° | 125.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O03 | S02 | O04 | O01 | 119.5° | 123.0° |
| O03 | S02 | O04 | C05 | 118.6° | 123.0° |
| O03 | S02 | O01 | C05 | 131.2° | 113.5° |
| O03 | S02 | C05 | C11 | 10.1° | 96.5° |
| O03 | S02 | C05 | C06 | 164.8° | 83.5° |
| O03 | S02 | O01 | H2 | 113.0° | 66.4° |
| O04 | S02 | O01 | C05 | 115.8° | 113.5° |
| O04 | S02 | C05 | C11 | 119.6° | 36.4° |
| O04 | S02 | C05 | C06 | 55.3° | 143.5° |
| O04 | S02 | O01 | H2 | 0.0° | 66.5° |
| O01 | S02 | C05 | C11 | 120.0° | 149.9° |
| O01 | S02 | C05 | C06 | 65.1° | 30.0° |
| S02 | C05 | C11 | C06 | 175.3° | 179.9° |
| S02 | C05 | C11 | C09 | 176.9° | 180.0° |
| S02 | C05 | C06 | CL07 | 3.8° | 0.0° |
| S02 | C05 | C06 | S08 | 177.4° | 179.8° |
| S02 | C05 | C11 | H1 | 3.1° | 0.1° |
| C05 | S02 | O01 | H2 | 115.9° | 180.0° |
| C05 | C11 | C09 | H1 | 180.0° | 179.9° |
| C05 | C11 | C09 | CL10 | 179.2° | 179.9° |
| C05 | C11 | C09 | S08 | 0.4° | 0.2° |
| C11 | C05 | C06 | CL07 | 179.1° | 180.0° |
| C11 | C05 | C06 | S08 | 2.0° | 0.3° |
| C09 | C11 | C05 | C06 | 1.6° | 0.1° |
| C11 | C09 | CL10 | S08 | 178.6° | 179.7° |
| C11 | C09 | S08 | C06 | 0.7° | 0.3° |
| C05 | C06 | S08 | C09 | 1.6° | 0.3° |
| C05 | C06 | CL07 | S08 | 178.6° | 179.7° |
| C06 | C05 | C11 | H1 | 178.4° | 180.0° |
| CL10 | C09 | S08 | C06 | 178.1° | 180.0° |
| CL10 | C09 | C11 | H1 | 0.8° | 0.0° |
| C09 | S08 | C06 | CL07 | 179.6° | 179.9° |
| S08 | C09 | C11 | H1 | 179.6° | 179.7° |
