A1CS4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR9 | C05 | sing | 1.89Å | 1.79Å | |
| O01 | B02 | doub | 1.27Å | 1.35Å | |
| C04 | C05 | sing | 1.37Å | 1.43Å | Aromatic |
| C04 | C03 | doub | 1.37Å | 1.40Å | Aromatic |
| B02 | O10 | sing | 1.42Å | 1.39Å | |
| B02 | C03 | sing | 1.57Å | 1.53Å | |
| C05 | C06 | doub | 1.34Å | 1.37Å | Aromatic |
| C03 | S07 | sing | 1.76Å | 1.67Å | Aromatic |
| C06 | S07 | sing | 1.71Å | 1.69Å | Aromatic |
| C06 | C08 | sing | 1.51Å | 1.48Å | |
| C04 | H1 | sing | 1.08Å | 1.08Å | |
| C08 | H2 | sing | 1.09Å | 1.10Å | |
| C08 | H3 | sing | 1.09Å | 1.10Å | |
| C08 | H4 | sing | 1.09Å | 1.10Å | |
| O10 | H5 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR9 | C05 | C04 | 120.8° | 122.5° |
| BR9 | C05 | C06 | 124.4° | 122.4° |
| O01 | B02 | O10 | 113.0° | 120.0° |
| O01 | B02 | C03 | 120.5° | 120.0° |
| C05 | C04 | C03 | 111.1° | 113.3° |
| C04 | C05 | C06 | 114.9° | 115.1° |
| C05 | C04 | H1 | 124.4° | 123.3° |
| C04 | C03 | B02 | 121.9° | 125.4° |
| C04 | C03 | S07 | 109.7° | 109.1° |
| C03 | C04 | H1 | 124.5° | 123.4° |
| O10 | B02 | C03 | 126.4° | 120.0° |
| B02 | O10 | H5 | 109.5° | 117.0° |
| B02 | C03 | S07 | 128.5° | 125.5° |
| C05 | C06 | S07 | 108.2° | 110.9° |
| C05 | C06 | C08 | 124.6° | 124.5° |
| C03 | S07 | C06 | 96.2° | 91.6° |
| S07 | C06 | C08 | 127.3° | 124.5° |
| C06 | C08 | H2 | 109.5° | 109.5° |
| C06 | C08 | H3 | 109.4° | 109.4° |
| C06 | C08 | H4 | 109.5° | 109.5° |
| H2 | C08 | H3 | 109.5° | 109.5° |
| H2 | C08 | H4 | 109.5° | 109.5° |
| H3 | C08 | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR9 | C05 | C04 | C06 | 179.1° | 180.0° |
| BR9 | C05 | C04 | C03 | 179.3° | 180.0° |
| BR9 | C05 | C06 | S07 | 179.4° | 179.8° |
| BR9 | C05 | C06 | C08 | 1.0° | 0.0° |
| BR9 | C05 | C04 | H1 | 0.7° | 0.1° |
| O01 | B02 | C03 | C04 | 105.3° | 0.2° |
| O01 | B02 | O10 | C03 | 176.4° | 179.6° |
| O01 | B02 | C03 | S07 | 74.7° | 179.9° |
| O01 | B02 | O10 | H5 | 0.0° | 0.1° |
| C05 | C04 | C03 | H1 | 180.0° | 180.0° |
| C05 | C04 | C03 | B02 | 179.9° | 180.0° |
| C05 | C04 | C03 | S07 | 0.1° | 0.2° |
| C04 | C05 | C06 | S07 | 0.3° | 0.3° |
| C04 | C05 | C06 | C08 | 179.9° | 180.0° |
| C04 | C03 | B02 | O10 | 78.6° | 179.4° |
| C04 | C03 | B02 | S07 | 180.0° | 179.7° |
| C03 | C04 | C05 | C06 | 0.1° | 0.0° |
| C04 | C03 | S07 | C06 | 0.2° | 0.3° |
| O10 | B02 | C03 | S07 | 101.4° | 0.3° |
| B02 | C03 | S07 | C06 | 179.8° | 179.9° |
| B02 | C03 | C04 | H1 | 0.1° | 0.0° |
| C03 | B02 | O10 | H5 | 176.4° | 179.7° |
| C05 | C06 | S07 | C03 | 0.3° | 0.3° |
| C05 | C06 | S07 | C08 | 179.6° | 179.8° |
| C06 | C05 | C04 | H1 | 179.8° | 180.0° |
| C05 | C06 | C08 | H2 | 179.6° | 90.0° |
| C05 | C06 | C08 | H3 | 59.6° | 150.0° |
| C05 | C06 | C08 | H4 | 60.4° | 30.0° |
| C03 | S07 | C06 | C08 | 179.9° | 179.9° |
| S07 | C03 | C04 | H1 | 180.0° | 179.7° |
| S07 | C06 | C08 | H2 | 0.0° | 89.7° |
| S07 | C06 | C08 | H3 | 120.0° | 30.3° |
| S07 | C06 | C08 | H4 | 120.0° | 150.3° |
| C06 | C08 | H2 | H3 | 120.0° | 120.0° |
| C06 | C08 | H2 | H4 | 120.0° | 120.0° |
| C06 | C08 | H3 | H4 | 120.0° | 120.0° |
| H2 | C08 | H3 | H4 | 120.0° | 120.1° |
