QBS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL12 | C09 | sing | 1.74Å | 1.72Å | |
| C09 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C09 | C10 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | C08 | sing | 1.38Å | 1.41Å | Aromatic |
| C10 | C07 | doub | 1.38Å | 1.41Å | Aromatic |
| C08 | C05 | doub | 1.38Å | 1.41Å | Aromatic |
| C07 | C05 | sing | 1.38Å | 1.41Å | Aromatic |
| C05 | C01 | sing | 1.51Å | 1.53Å | |
| C01 | C03 | sing | 1.47Å | 1.48Å | |
| C01 | C04 | sing | 1.51Å | 1.53Å | |
| C03 | N02 | trip | 1.14Å | 1.16Å | |
| C04 | O06 | doub | 1.21Å | 1.23Å | |
| C04 | C13 | sing | 1.51Å | 1.53Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H133 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C07 | H07 | sing | 1.08Å | 1.08Å | |
| C08 | H08 | sing | 1.08Å | 1.08Å | |
| C01 | H01 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL12 | C09 | C11 | 119.9° | 120.0° |
| CL12 | C09 | C10 | 120.0° | 120.0° |
| C11 | C09 | C10 | 120.1° | 120.0° |
| C09 | C11 | C08 | 119.7° | 119.9° |
| C09 | C11 | H11 | 120.1° | 120.0° |
| C09 | C10 | C07 | 120.1° | 120.0° |
| C09 | C10 | H10 | 119.9° | 120.0° |
| C11 | C08 | C05 | 120.6° | 120.1° |
| C08 | C11 | H11 | 120.2° | 120.0° |
| C11 | C08 | H08 | 119.7° | 119.9° |
| C10 | C07 | C05 | 120.2° | 120.0° |
| C07 | C10 | H10 | 119.9° | 120.0° |
| C10 | C07 | H07 | 119.9° | 120.0° |
| C08 | C05 | C07 | 119.3° | 120.0° |
| C08 | C05 | C01 | 120.6° | 120.0° |
| C05 | C08 | H08 | 119.7° | 120.0° |
| C07 | C05 | C01 | 119.9° | 119.9° |
| C05 | C07 | H07 | 119.9° | 120.0° |
| C05 | C01 | C03 | 113.0° | 109.5° |
| C05 | C01 | C04 | 120.0° | 109.4° |
| C05 | C01 | H01 | 100.8° | 109.5° |
| C03 | C01 | C04 | 116.4° | 109.5° |
| C01 | C03 | N02 | 175.3° | 180.0° |
| C03 | C01 | H01 | 101.2° | 109.5° |
| C01 | C04 | O06 | 122.9° | 120.0° |
| C01 | C04 | C13 | 115.5° | 120.0° |
| C04 | C01 | H01 | 100.8° | 109.5° |
| O06 | C04 | C13 | 121.5° | 120.0° |
| C04 | C13 | H132 | 109.5° | 109.5° |
| C04 | C13 | H131 | 109.5° | 109.5° |
| C04 | C13 | H133 | 109.5° | 109.5° |
| H132 | C13 | H131 | 109.4° | 109.5° |
| H132 | C13 | H133 | 109.5° | 109.4° |
| H131 | C13 | H133 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL12 | C09 | C11 | C10 | 179.9° | 180.0° |
| CL12 | C09 | C11 | C08 | 179.8° | 180.0° |
| CL12 | C09 | C10 | C07 | 179.8° | 179.5° |
| CL12 | C09 | C11 | H11 | 0.2° | 0.3° |
| CL12 | C09 | C10 | H10 | 0.2° | 0.2° |
| C09 | C11 | C08 | H11 | 180.0° | 179.7° |
| C11 | C09 | C10 | C07 | 0.3° | 0.5° |
| C09 | C11 | C08 | C05 | 1.4° | 0.3° |
| C11 | C09 | C10 | H10 | 179.7° | 179.8° |
| C09 | C11 | C08 | H08 | 178.6° | 179.8° |
| C10 | C09 | C11 | C08 | 0.4° | 0.0° |
| C09 | C10 | C07 | H10 | 180.0° | 179.3° |
| C09 | C10 | C07 | C05 | 1.3° | 0.8° |
| C10 | C09 | C11 | H11 | 179.6° | 179.7° |
| C09 | C10 | C07 | H07 | 178.8° | 179.2° |
| C11 | C08 | C05 | H08 | 180.0° | 180.0° |
| C11 | C08 | C05 | C07 | 2.3° | 0.0° |
| C11 | C08 | C05 | C01 | 177.1° | 179.4° |
| C10 | C07 | C05 | C08 | 2.3° | 0.5° |
| C10 | C07 | C05 | H07 | 180.0° | 180.0° |
| C10 | C07 | C05 | C01 | 177.1° | 180.0° |
| C08 | C05 | C07 | C01 | 174.8° | 179.4° |
| C08 | C05 | C01 | C03 | 169.1° | 59.5° |
| C08 | C05 | C01 | C04 | 47.4° | 60.5° |
| C05 | C08 | C11 | H11 | 178.6° | 180.0° |
| C08 | C05 | C07 | H07 | 177.8° | 179.5° |
| C08 | C05 | C01 | H01 | 61.9° | 179.5° |
| C07 | C05 | C01 | C03 | 5.7° | 120.0° |
| C07 | C05 | C01 | C04 | 137.8° | 120.1° |
| C05 | C07 | C10 | H10 | 178.7° | 179.9° |
| C07 | C05 | C08 | H08 | 177.7° | 179.9° |
| C07 | C05 | C01 | H01 | 112.9° | 0.1° |
| C05 | C01 | C03 | C04 | 144.9° | 119.9° |
| C05 | C01 | C03 | H01 | 107.0° | 120.0° |
| C05 | C01 | C04 | H01 | 109.3° | 120.0° |
| C05 | C01 | C03 | N02 | 84.4° | 49.4° |
| C05 | C01 | C04 | O06 | 8.8° | 30.0° |
| C05 | C01 | C04 | C13 | 174.6° | 150.0° |
| C01 | C05 | C07 | H07 | 2.9° | 0.1° |
| C01 | C05 | C08 | H08 | 2.9° | 0.5° |
| C03 | C01 | C04 | H01 | 108.4° | 120.1° |
| C03 | C01 | C04 | O06 | 151.1° | 90.0° |
| C03 | C01 | C04 | C13 | 32.3° | 90.0° |
| C04 | C01 | C03 | N02 | 130.8° | 70.6° |
| C01 | C04 | O06 | C13 | 176.3° | 180.0° |
| C01 | C04 | C13 | H132 | 176.6° | 0.0° |
| C01 | C04 | C13 | H131 | 63.4° | 120.0° |
| C01 | C04 | C13 | H133 | 56.6° | 120.0° |
| N02 | C03 | C01 | H01 | 22.7° | 169.4° |
| O06 | C04 | C13 | H132 | 0.0° | 180.0° |
| O06 | C04 | C13 | H131 | 120.0° | 60.0° |
| O06 | C04 | C13 | H133 | 120.0° | 60.0° |
| O06 | C04 | C01 | H01 | 100.5° | 149.9° |
| C04 | C13 | H132 | H131 | 120.0° | 120.1° |
| C04 | C13 | H132 | H133 | 120.0° | 120.0° |
| C04 | C13 | H131 | H133 | 120.0° | 120.0° |
| C13 | C04 | C01 | H01 | 76.0° | 30.0° |
| H132 | C13 | H131 | H133 | 120.0° | 119.9° |
| H11 | C11 | C08 | H08 | 1.4° | 0.1° |
| H10 | C10 | C07 | H07 | 1.3° | 0.0° |
