LSQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C09 | C08 | doub | 1.38Å | 1.38Å | Aromatic |
| C09 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C08 | C07 | sing | 1.38Å | 1.38Å | Aromatic |
| CL | C10 | sing | 1.74Å | 1.79Å | |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C07 | C06 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C06 | sing | 1.38Å | 1.38Å | Aromatic |
| C06 | C05 | sing | 1.51Å | 1.52Å | |
| C04 | C05 | sing | 1.53Å | 1.52Å | |
| C04 | C02 | sing | 1.51Å | 1.52Å | |
| O01 | C02 | doub | 1.21Å | 1.26Å | |
| C02 | O03 | sing | 1.34Å | 1.26Å | |
| C04 | H1 | sing | 1.09Å | 1.10Å | |
| C04 | H2 | sing | 1.09Å | 1.10Å | |
| C05 | H3 | sing | 1.09Å | 1.10Å | |
| C05 | H4 | sing | 1.09Å | 1.10Å | |
| C07 | H5 | sing | 1.08Å | 1.08Å | |
| C08 | H6 | sing | 1.08Å | 1.08Å | |
| C09 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| O03 | H9 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C08 | C09 | C10 | 120.1° | 120.0° |
| C09 | C08 | C07 | 120.3° | 120.0° |
| C09 | C08 | H6 | 119.9° | 120.0° |
| C08 | C09 | H7 | 120.0° | 120.0° |
| C09 | C10 | CL | 120.0° | 120.0° |
| C09 | C10 | C11 | 119.8° | 119.9° |
| C10 | C09 | H7 | 120.0° | 120.0° |
| C08 | C07 | C06 | 119.6° | 120.0° |
| C08 | C07 | H5 | 120.2° | 120.0° |
| C07 | C08 | H6 | 119.8° | 119.9° |
| CL | C10 | C11 | 120.2° | 120.0° |
| C10 | C11 | C06 | 120.1° | 120.0° |
| C10 | C11 | H8 | 119.9° | 120.0° |
| C07 | C06 | C11 | 120.1° | 120.0° |
| C07 | C06 | C05 | 120.0° | 120.0° |
| C06 | C07 | H5 | 120.2° | 120.0° |
| C11 | C06 | C05 | 119.8° | 120.0° |
| C06 | C11 | H8 | 120.0° | 120.0° |
| C06 | C05 | C04 | 109.2° | 109.4° |
| C06 | C05 | H3 | 109.5° | 109.5° |
| C06 | C05 | H4 | 109.5° | 109.5° |
| C05 | C04 | C02 | 113.6° | 109.5° |
| C05 | C04 | H1 | 108.4° | 109.5° |
| C05 | C04 | H2 | 108.4° | 109.5° |
| C04 | C05 | H3 | 109.5° | 109.5° |
| C04 | C05 | H4 | 109.5° | 109.5° |
| C04 | C02 | O01 | 118.7° | 120.0° |
| C04 | C02 | O03 | 120.6° | 120.0° |
| C02 | C04 | H1 | 108.4° | 109.5° |
| C02 | C04 | H2 | 108.4° | 109.4° |
| O01 | C02 | O03 | 120.7° | 120.0° |
| C02 | O03 | H9 | 109.5° | 117.0° |
| H1 | C04 | H2 | 109.5° | 109.5° |
| H3 | C05 | H4 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C08 | C09 | C10 | H7 | 180.0° | 179.9° |
| C09 | C08 | C07 | H6 | 180.0° | 180.0° |
| C08 | C09 | C10 | CL | 180.0° | 179.8° |
| C08 | C09 | C10 | C11 | 0.2° | 0.0° |
| C09 | C08 | C07 | C06 | 0.3° | 0.1° |
| C09 | C08 | C07 | H5 | 179.7° | 180.0° |
| C10 | C09 | C08 | C07 | 0.2° | 0.0° |
| C09 | C10 | CL | C11 | 179.7° | 179.8° |
| C09 | C10 | C11 | C06 | 0.4° | 0.0° |
| C10 | C09 | C08 | H6 | 179.8° | 180.0° |
| C09 | C10 | C11 | H8 | 179.6° | 180.0° |
| C08 | C07 | C06 | H5 | 180.0° | 179.9° |
| C08 | C07 | C06 | C11 | 0.4° | 0.1° |
| C08 | C07 | C06 | C05 | 179.6° | 180.0° |
| C07 | C08 | C09 | H7 | 179.8° | 179.9° |
| CL | C10 | C11 | C06 | 179.9° | 179.7° |
| CL | C10 | C09 | H7 | 0.1° | 0.3° |
| CL | C10 | C11 | H8 | 0.1° | 0.2° |
| C10 | C11 | C06 | C07 | 0.5° | 0.1° |
| C10 | C11 | C06 | H8 | 180.0° | 180.0° |
| C10 | C11 | C06 | C05 | 179.7° | 180.0° |
| C11 | C10 | C09 | H7 | 179.8° | 179.9° |
| C07 | C06 | C11 | C05 | 179.2° | 179.9° |
| C07 | C06 | C05 | C04 | 94.3° | 90.1° |
| C07 | C06 | C05 | H3 | 25.6° | 30.0° |
| C07 | C06 | C05 | H4 | 145.7° | 150.0° |
| C06 | C07 | C08 | H6 | 179.7° | 180.0° |
| C07 | C06 | C11 | H8 | 179.5° | 180.0° |
| C11 | C06 | C05 | C04 | 84.9° | 90.0° |
| C11 | C06 | C05 | H3 | 155.2° | 150.0° |
| C11 | C06 | C05 | H4 | 35.1° | 30.0° |
| C11 | C06 | C07 | H5 | 179.5° | 180.0° |
| C06 | C05 | C04 | H3 | 120.0° | 120.1° |
| C06 | C05 | C04 | H4 | 120.0° | 120.0° |
| C06 | C05 | C04 | C02 | 173.2° | 180.0° |
| C06 | C05 | C04 | H1 | 52.6° | 60.0° |
| C06 | C05 | C04 | H2 | 66.2° | 60.1° |
| C06 | C05 | H3 | H4 | 120.1° | 120.0° |
| C05 | C06 | C07 | H5 | 0.3° | 0.1° |
| C05 | C06 | C11 | H8 | 0.3° | 0.0° |
| C05 | C04 | C02 | H1 | 120.6° | 120.0° |
| C05 | C04 | C02 | H2 | 120.6° | 120.0° |
| C05 | C04 | C02 | O01 | 149.1° | 0.1° |
| C05 | C04 | C02 | O03 | 31.1° | 180.0° |
| C05 | C04 | H1 | H2 | 118.1° | 120.0° |
| C04 | C05 | H3 | H4 | 120.1° | 120.0° |
| C04 | C02 | O01 | O03 | 179.8° | 180.0° |
| C02 | C04 | H1 | H2 | 118.1° | 119.9° |
| C02 | C04 | C05 | H3 | 66.8° | 59.9° |
| C02 | C04 | C05 | H4 | 53.2° | 60.0° |
| C04 | C02 | O03 | H9 | 179.8° | 180.0° |
| O01 | C02 | C04 | H1 | 90.3° | 120.0° |
| O01 | C02 | C04 | H2 | 28.5° | 120.0° |
| O01 | C02 | O03 | H9 | 0.0° | 0.0° |
| O03 | C02 | C04 | H1 | 89.5° | 60.0° |
| O03 | C02 | C04 | H2 | 151.7° | 60.0° |
| H1 | C04 | C05 | H3 | 172.5° | 180.0° |
| H1 | C04 | C05 | H4 | 67.4° | 60.0° |
| H2 | C04 | C05 | H3 | 53.8° | 60.0° |
| H2 | C04 | C05 | H4 | 173.8° | 180.0° |
| H5 | C07 | C08 | H6 | 0.3° | 0.1° |
| H6 | C08 | C09 | H7 | 0.2° | 0.1° |
