5OO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL2 | C09 | sing | 1.74Å | 1.74Å | |
| C11 | C09 | doub | 1.39Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C09 | C08 | sing | 1.39Å | 1.38Å | Aromatic |
| C12 | C05 | doub | 1.40Å | 1.38Å | Aromatic |
| C08 | C06 | doub | 1.38Å | 1.38Å | Aromatic |
| C05 | C06 | sing | 1.40Å | 1.38Å | Aromatic |
| C05 | C04 | sing | 1.47Å | 1.51Å | |
| C06 | CL1 | sing | 1.74Å | 1.74Å | |
| C04 | C03 | doub | 1.35Å | 1.35Å | |
| C03 | C02 | sing | 1.46Å | 1.51Å | |
| O13 | C02 | doub | 1.22Å | 1.25Å | |
| C02 | O01 | sing | 1.35Å | 1.26Å | |
| O01 | H1 | sing | 0.97Å | 0.95Å | |
| C03 | H2 | sing | 1.08Å | 1.08Å | |
| C04 | H3 | sing | 1.08Å | 1.08Å | |
| C08 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL2 | C09 | C11 | 120.1° | 119.8° |
| CL2 | C09 | C08 | 119.1° | 119.8° |
| C09 | C11 | C12 | 119.4° | 120.2° |
| C11 | C09 | C08 | 120.7° | 120.4° |
| C09 | C11 | H5 | 120.3° | 119.9° |
| C11 | C12 | C05 | 120.0° | 119.8° |
| C12 | C11 | H5 | 120.3° | 119.9° |
| C11 | C12 | H6 | 120.0° | 120.1° |
| C09 | C08 | C06 | 119.4° | 120.1° |
| C09 | C08 | H4 | 120.3° | 120.0° |
| C12 | C05 | C06 | 120.0° | 119.7° |
| C12 | C05 | C04 | 121.0° | 120.2° |
| C05 | C12 | H6 | 120.0° | 120.1° |
| C08 | C06 | C05 | 120.4° | 119.8° |
| C08 | C06 | CL1 | 119.8° | 120.1° |
| C06 | C08 | H4 | 120.3° | 119.9° |
| C06 | C05 | C04 | 118.9° | 120.2° |
| C05 | C06 | CL1 | 119.9° | 120.1° |
| C05 | C04 | C03 | 122.2° | 120.0° |
| C05 | C04 | H3 | 118.9° | 120.0° |
| C04 | C03 | C02 | 116.5° | 120.0° |
| C04 | C03 | H2 | 121.7° | 120.1° |
| C03 | C04 | H3 | 118.9° | 120.1° |
| C03 | C02 | O13 | 120.0° | 120.0° |
| C03 | C02 | O01 | 117.8° | 120.0° |
| C02 | C03 | H2 | 121.8° | 120.0° |
| O13 | C02 | O01 | 122.1° | 120.0° |
| C02 | O01 | H1 | 109.5° | 113.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL2 | C09 | C11 | C08 | 179.4° | 179.9° |
| CL2 | C09 | C11 | C12 | 179.9° | 179.7° |
| CL2 | C09 | C08 | C06 | 180.0° | 180.0° |
| CL2 | C09 | C08 | H4 | 0.0° | 0.1° |
| CL2 | C09 | C11 | H5 | 0.1° | 0.1° |
| C09 | C11 | C12 | H5 | 180.0° | 179.8° |
| C09 | C11 | C12 | C05 | 0.1° | 0.6° |
| C11 | C09 | C08 | C06 | 0.6° | 0.0° |
| C11 | C09 | C08 | H4 | 179.4° | 180.0° |
| C09 | C11 | C12 | H6 | 179.9° | 180.0° |
| C12 | C11 | C09 | C08 | 0.5° | 0.2° |
| C11 | C12 | C05 | H6 | 180.0° | 179.4° |
| C11 | C12 | C05 | C06 | 0.6° | 0.6° |
| C11 | C12 | C05 | C04 | 179.4° | 179.8° |
| C09 | C08 | C06 | H4 | 180.0° | 180.0° |
| C09 | C08 | C06 | C05 | 0.1° | 0.0° |
| C09 | C08 | C06 | CL1 | 179.9° | 180.0° |
| C08 | C09 | C11 | H5 | 179.5° | 180.0° |
| C12 | C05 | C06 | C08 | 0.5° | 0.3° |
| C12 | C05 | C06 | C04 | 178.8° | 179.6° |
| C12 | C05 | C06 | CL1 | 179.5° | 179.7° |
| C12 | C05 | C04 | C03 | 12.8° | 0.4° |
| C12 | C05 | C04 | H3 | 167.2° | 179.7° |
| C05 | C12 | C11 | H5 | 179.9° | 179.7° |
| C08 | C06 | C05 | CL1 | 180.0° | 180.0° |
| C08 | C06 | C05 | C04 | 179.3° | 180.0° |
| C06 | C05 | C04 | C03 | 166.0° | 180.0° |
| C06 | C05 | C04 | H3 | 14.0° | 0.1° |
| C05 | C06 | C08 | H4 | 179.9° | 180.0° |
| C06 | C05 | C12 | H6 | 179.4° | 180.0° |
| C04 | C05 | C06 | CL1 | 0.7° | 0.1° |
| C05 | C04 | C03 | H3 | 180.0° | 179.9° |
| C05 | C04 | C03 | C02 | 179.2° | 180.0° |
| C05 | C04 | C03 | H2 | 0.8° | 0.1° |
| C04 | C05 | C12 | H6 | 0.6° | 0.3° |
| CL1 | C06 | C08 | H4 | 0.1° | 0.0° |
| C04 | C03 | C02 | H2 | 180.0° | 179.9° |
| C04 | C03 | C02 | O13 | 164.5° | 0.1° |
| C04 | C03 | C02 | O01 | 17.6° | NaN° |
| C03 | C02 | O13 | O01 | 177.7° | 179.9° |
| C03 | C02 | O01 | H1 | 177.8° | 180.0° |
| C02 | C03 | C04 | H3 | 0.8° | 0.1° |
| O13 | C02 | O01 | H1 | 0.0° | 0.1° |
| O13 | C02 | C03 | H2 | 15.5° | 180.0° |
| O01 | C02 | C03 | H2 | 162.4° | 0.1° |
| H2 | C03 | C04 | H3 | 179.2° | 180.0° |
| H5 | C11 | C12 | H6 | 0.1° | 0.2° |
