A1CS0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C02 | sing | 1.43Å | 1.40Å | |
| C02 | C03 | sing | 1.51Å | 1.51Å | |
| C03 | C04 | doub | 1.38Å | 1.38Å | Aromatic |
| C03 | C08 | sing | 1.38Å | 1.39Å | Aromatic |
| C04 | C05 | sing | 1.38Å | 1.42Å | Aromatic |
| C08 | C07 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C07 | C06 | sing | 1.38Å | 1.38Å | Aromatic |
| C07 | BR9 | sing | 1.89Å | 1.91Å | |
| C06 | C10 | sing | 1.51Å | 1.56Å | |
| C10 | O11 | sing | 1.43Å | 1.42Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| O01 | H3 | sing | 0.97Å | 0.95Å | |
| C02 | H4 | sing | 1.09Å | 1.10Å | |
| C02 | H5 | sing | 1.09Å | 1.10Å | |
| C04 | H6 | sing | 1.08Å | 1.08Å | |
| C05 | H7 | sing | 1.08Å | 1.08Å | |
| C08 | H8 | sing | 1.08Å | 1.08Å | |
| O11 | H9 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 108.9° | 109.5° |
| C02 | O01 | H3 | 109.5° | 114.0° |
| O01 | C02 | H4 | 109.6° | 109.5° |
| O01 | C02 | H5 | 109.6° | 109.5° |
| C02 | C03 | C04 | 119.9° | 120.0° |
| C02 | C03 | C08 | 121.6° | 120.0° |
| C03 | C02 | H4 | 109.6° | 109.4° |
| C03 | C02 | H5 | 109.6° | 109.4° |
| C04 | C03 | C08 | 118.4° | 120.0° |
| C03 | C04 | C05 | 120.8° | 120.0° |
| C03 | C04 | H6 | 119.6° | 120.0° |
| C03 | C08 | C07 | 119.6° | 120.0° |
| C03 | C08 | H8 | 120.2° | 120.0° |
| C04 | C05 | C06 | 121.0° | 120.0° |
| C05 | C04 | H6 | 119.6° | 120.0° |
| C04 | C05 | H7 | 119.5° | 120.0° |
| C08 | C07 | C06 | 123.9° | 120.0° |
| C08 | C07 | BR9 | 116.1° | 120.0° |
| C07 | C08 | H8 | 120.2° | 120.0° |
| C05 | C06 | C07 | 116.3° | 120.0° |
| C05 | C06 | C10 | 116.7° | 120.0° |
| C06 | C05 | H7 | 119.5° | 120.0° |
| C06 | C07 | BR9 | 120.0° | 120.0° |
| C07 | C06 | C10 | 127.0° | 120.1° |
| C06 | C10 | O11 | 111.0° | 109.5° |
| C06 | C10 | H1 | 109.1° | 109.5° |
| C06 | C10 | H2 | 109.1° | 109.5° |
| O11 | C10 | H1 | 109.1° | 109.4° |
| O11 | C10 | H2 | 109.1° | 109.5° |
| C10 | O11 | H9 | 109.5° | 114.1° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H4 | C02 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | H4 | 119.9° | 120.0° |
| O01 | C02 | C03 | H5 | 119.9° | 120.0° |
| O01 | C02 | C03 | C04 | 3.6° | 89.9° |
| O01 | C02 | C03 | C08 | 176.7° | 90.2° |
| O01 | C02 | H4 | H5 | 120.2° | 120.1° |
| C02 | C03 | C04 | C08 | 179.7° | 179.8° |
| C02 | C03 | C04 | C05 | 179.4° | 180.0° |
| C02 | C03 | C08 | C07 | 180.0° | 179.7° |
| C03 | C02 | O01 | H3 | 180.0° | 180.0° |
| C03 | C02 | H4 | H5 | 120.2° | 119.9° |
| C02 | C03 | C04 | H6 | 0.5° | 0.1° |
| C02 | C03 | C08 | H8 | 0.0° | 0.0° |
| C03 | C04 | C05 | H6 | 180.0° | 179.9° |
| C04 | C03 | C08 | C07 | 0.4° | 0.5° |
| C03 | C04 | C05 | C06 | 0.4° | 0.1° |
| C04 | C03 | C02 | H4 | 123.6° | 30.1° |
| C04 | C03 | C02 | H5 | 116.3° | 150.0° |
| C03 | C04 | C05 | H7 | 179.7° | 180.0° |
| C04 | C03 | C08 | H8 | 179.6° | 179.8° |
| C08 | C03 | C04 | C05 | 0.2° | 0.2° |
| C03 | C08 | C07 | H8 | 180.0° | 179.8° |
| C03 | C08 | C07 | C06 | 0.9° | 0.5° |
| C03 | C08 | C07 | BR9 | 179.8° | 179.7° |
| C08 | C03 | C02 | H4 | 56.8° | 149.8° |
| C08 | C03 | C02 | H5 | 63.4° | 29.8° |
| C08 | C03 | C04 | H6 | 179.8° | 179.7° |
| C04 | C05 | C06 | H7 | 180.0° | 179.9° |
| C04 | C05 | C06 | C07 | 0.1° | 0.1° |
| C04 | C05 | C06 | C10 | 179.6° | 180.0° |
| C08 | C07 | C06 | C05 | 0.8° | 0.2° |
| C08 | C07 | C06 | BR9 | 179.3° | 179.8° |
| C08 | C07 | C06 | C10 | 179.8° | 179.8° |
| C05 | C06 | C07 | C10 | 179.4° | 180.0° |
| C05 | C06 | C07 | BR9 | 179.9° | 180.0° |
| C05 | C06 | C10 | O11 | 174.0° | 0.0° |
| C05 | C06 | C10 | H1 | 65.8° | 120.0° |
| C05 | C06 | C10 | H2 | 53.7° | 120.0° |
| C06 | C05 | C04 | H6 | 179.7° | 180.0° |
| C07 | C06 | C10 | O11 | 5.5° | 180.0° |
| C07 | C06 | C10 | H1 | 114.8° | 60.0° |
| C07 | C06 | C10 | H2 | 125.7° | 60.0° |
| C07 | C06 | C05 | H7 | 179.8° | 180.0° |
| C06 | C07 | C08 | H8 | 179.1° | 179.8° |
| BR9 | C07 | C06 | C10 | 0.5° | 0.1° |
| BR9 | C07 | C08 | H8 | 0.2° | 0.1° |
| C06 | C10 | O11 | H1 | 120.2° | 120.0° |
| C06 | C10 | O11 | H2 | 120.2° | 120.0° |
| C06 | C10 | H1 | H2 | 119.3° | 120.0° |
| C10 | C06 | C05 | H7 | 0.3° | 0.0° |
| C06 | C10 | O11 | H9 | 180.0° | 180.0° |
| O11 | C10 | H1 | H2 | 119.3° | 120.0° |
| H1 | C10 | O11 | H9 | 59.8° | 60.0° |
| H2 | C10 | O11 | H9 | 59.8° | 59.9° |
| H3 | O01 | C02 | H4 | 60.1° | 60.0° |
| H3 | O01 | C02 | H5 | 60.1° | 60.0° |
| H6 | C04 | C05 | H7 | 0.3° | 0.1° |






