PJD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL9 | C4 | sing | 1.74Å | 1.75Å | |
| C4 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C1 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.54Å | |
| C2 | S5 | sing | 1.81Å | 1.80Å | |
| C1 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | CL7 | sing | 1.74Å | 1.75Å | |
| O11 | S5 | doub | 1.42Å | 1.45Å | |
| S5 | O12 | doub | 1.42Å | 1.45Å | |
| S5 | C10 | sing | 1.81Å | 1.80Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL9 | C4 | C8 | 118.0° | 120.0° |
| CL9 | C4 | C1 | 121.5° | 120.0° |
| C8 | C4 | C1 | 120.5° | 120.0° |
| C4 | C8 | C13 | 120.4° | 120.0° |
| C4 | C8 | H8 | 119.8° | 119.9° |
| C4 | C1 | C2 | 120.7° | 120.0° |
| C4 | C1 | C3 | 118.7° | 119.9° |
| C8 | C13 | C6 | 119.4° | 120.1° |
| C8 | C13 | H3 | 120.3° | 120.0° |
| C13 | C8 | H8 | 119.8° | 120.0° |
| C1 | C2 | S5 | 108.0° | 109.4° |
| C2 | C1 | C3 | 120.6° | 120.0° |
| C1 | C2 | H1 | 109.8° | 109.5° |
| C1 | C2 | H2 | 109.8° | 109.5° |
| C2 | S5 | O11 | 108.7° | 108.6° |
| C2 | S5 | O12 | 109.5° | 108.6° |
| C2 | S5 | C10 | 103.2° | 101.9° |
| S5 | C2 | H1 | 109.8° | 109.4° |
| S5 | C2 | H2 | 109.8° | 109.5° |
| C1 | C3 | C6 | 120.5° | 120.0° |
| C1 | C3 | CL7 | 121.5° | 120.0° |
| C13 | C6 | C3 | 120.4° | 120.0° |
| C6 | C13 | H3 | 120.3° | 120.0° |
| C13 | C6 | H7 | 119.8° | 120.1° |
| C6 | C3 | CL7 | 118.0° | 120.0° |
| C3 | C6 | H7 | 119.8° | 119.9° |
| O11 | S5 | O12 | 117.7° | 119.3° |
| O11 | S5 | C10 | 108.3° | 108.6° |
| O12 | S5 | C10 | 108.4° | 108.6° |
| S5 | C10 | H4 | 109.5° | 109.5° |
| S5 | C10 | H5 | 109.5° | 109.5° |
| S5 | C10 | H6 | 109.5° | 109.5° |
| H1 | C2 | H2 | 109.4° | 109.5° |
| H4 | C10 | H5 | 109.5° | 109.4° |
| H4 | C10 | H6 | 109.5° | 109.5° |
| H5 | C10 | H6 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL9 | C4 | C8 | C1 | 179.9° | 180.0° |
| CL9 | C4 | C8 | C13 | 180.0° | 179.4° |
| CL9 | C4 | C1 | C2 | 0.2° | 0.4° |
| CL9 | C4 | C1 | C3 | 179.8° | 180.0° |
| CL9 | C4 | C8 | H8 | 0.0° | 0.1° |
| C4 | C8 | C13 | H8 | 180.0° | 179.3° |
| C8 | C4 | C1 | C2 | 179.9° | 179.7° |
| C8 | C4 | C1 | C3 | 0.2° | 0.0° |
| C4 | C8 | C13 | C6 | 0.1° | 0.8° |
| C4 | C8 | C13 | H3 | 180.0° | 179.7° |
| C1 | C4 | C8 | C13 | 0.1° | 0.5° |
| C4 | C1 | C2 | C3 | 179.6° | 179.6° |
| C4 | C1 | C2 | S5 | 82.9° | 90.3° |
| C4 | C1 | C3 | C6 | 0.3° | 0.3° |
| C4 | C1 | C3 | CL7 | 179.9° | 179.7° |
| C4 | C1 | C2 | H1 | 157.3° | 29.6° |
| C4 | C1 | C2 | H2 | 36.9° | 149.7° |
| C1 | C4 | C8 | H8 | 180.0° | 179.9° |
| C8 | C13 | C6 | H3 | 180.0° | 179.4° |
| C8 | C13 | C6 | C3 | 0.0° | 0.6° |
| C8 | C13 | C6 | H7 | 180.0° | 179.4° |
| C1 | C2 | S5 | H1 | 119.8° | 120.0° |
| C1 | C2 | S5 | H2 | 119.8° | 120.0° |
| C2 | C1 | C3 | C6 | 179.9° | 179.9° |
| C2 | C1 | C3 | CL7 | 0.3° | 0.1° |
| C1 | C2 | S5 | O11 | 176.0° | 65.5° |
| C1 | C2 | S5 | O12 | 46.2° | 65.5° |
| C1 | C2 | S5 | C10 | 69.1° | 180.0° |
| C1 | C2 | H1 | H2 | 120.6° | 120.1° |
| S5 | C2 | C1 | C3 | 97.5° | 90.0° |
| C2 | S5 | O11 | O12 | 125.2° | 125.0° |
| C2 | S5 | O11 | C10 | 111.5° | 110.0° |
| C2 | S5 | O12 | C10 | 112.0° | 110.0° |
| S5 | C2 | H1 | H2 | 120.7° | 120.0° |
| C2 | S5 | C10 | H4 | 180.0° | 60.0° |
| C2 | S5 | C10 | H5 | 60.0° | 180.0° |
| C2 | S5 | C10 | H6 | 60.0° | 60.0° |
| C1 | C3 | C6 | C13 | 0.2° | 0.0° |
| C1 | C3 | C6 | CL7 | 179.8° | 180.0° |
| C3 | C1 | C2 | H1 | 22.3° | 150.0° |
| C3 | C1 | C2 | H2 | 142.7° | 30.0° |
| C1 | C3 | C6 | H7 | 179.8° | 180.0° |
| C13 | C6 | C3 | H7 | 180.0° | 180.0° |
| C13 | C6 | C3 | CL7 | 180.0° | 180.0° |
| C6 | C13 | C8 | H8 | 179.9° | 179.8° |
| C3 | C6 | C13 | H3 | 180.0° | 180.0° |
| CL7 | C3 | C6 | H7 | 0.0° | 0.0° |
| O11 | S5 | O12 | C10 | 123.3° | 125.0° |
| O11 | S5 | C2 | H1 | 64.2° | 174.5° |
| O11 | S5 | C2 | H2 | 56.2° | 54.5° |
| O11 | S5 | C10 | H4 | 64.8° | 54.4° |
| O11 | S5 | C10 | H5 | 175.1° | 65.5° |
| O11 | S5 | C10 | H6 | 55.2° | 174.5° |
| O12 | S5 | C2 | H1 | 166.0° | 54.5° |
| O12 | S5 | C2 | H2 | 73.6° | 174.4° |
| O12 | S5 | C10 | H4 | 63.9° | 174.5° |
| O12 | S5 | C10 | H5 | 56.1° | 65.5° |
| O12 | S5 | C10 | H6 | 176.1° | 54.4° |
| C10 | S5 | C2 | H1 | 50.7° | 60.0° |
| C10 | S5 | C2 | H2 | 171.1° | 60.0° |
| S5 | C10 | H4 | H5 | 120.0° | 120.0° |
| S5 | C10 | H4 | H6 | 120.0° | 120.1° |
| S5 | C10 | H5 | H6 | 120.0° | 120.0° |
| H3 | C13 | C6 | H7 | 0.1° | 0.0° |
| H3 | C13 | C8 | H8 | 0.1° | 0.4° |
| H4 | C10 | H5 | H6 | 120.0° | 119.9° |
