JKY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL11 | C10 | sing | 1.74Å | 1.76Å | |
| C12 | C10 | doub | 1.38Å | 1.37Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | C09 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C07 | doub | 1.38Å | 1.40Å | Aromatic |
| C09 | C08 | doub | 1.38Å | 1.35Å | Aromatic |
| C07 | C08 | sing | 1.38Å | 1.35Å | Aromatic |
| C07 | C06 | sing | 1.51Å | 1.53Å | |
| O03 | S02 | doub | 1.42Å | 1.37Å | |
| C06 | N05 | sing | 1.47Å | 1.44Å | |
| N05 | S02 | sing | 1.66Å | 1.59Å | |
| S02 | C01 | sing | 1.81Å | 1.69Å | |
| S02 | O04 | doub | 1.42Å | 1.39Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| N05 | H051 | sing | 0.97Å | 1.00Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL11 | C10 | C12 | 121.8° | 120.0° |
| CL11 | C10 | C09 | 120.4° | 120.0° |
| C10 | C12 | C13 | 120.3° | 120.0° |
| C12 | C10 | C09 | 117.7° | 120.0° |
| C10 | C12 | H121 | 119.8° | 120.0° |
| C12 | C13 | C07 | 122.5° | 120.0° |
| C12 | C13 | H131 | 118.7° | 120.0° |
| C13 | C12 | H121 | 119.8° | 120.0° |
| C10 | C09 | C08 | 120.3° | 119.9° |
| C10 | C09 | H091 | 119.8° | 120.0° |
| C13 | C07 | C08 | 114.5° | 120.0° |
| C13 | C07 | C06 | 122.2° | 120.0° |
| C07 | C13 | H131 | 118.7° | 120.0° |
| C09 | C08 | C07 | 124.6° | 120.0° |
| C09 | C08 | H081 | 117.7° | 120.0° |
| C08 | C09 | H091 | 119.9° | 120.0° |
| C08 | C07 | C06 | 123.3° | 120.0° |
| C07 | C08 | H081 | 117.7° | 120.0° |
| C07 | C06 | N05 | 118.8° | 109.5° |
| C07 | C06 | H062 | 107.1° | 109.5° |
| C07 | C06 | H061 | 107.1° | 109.5° |
| O03 | S02 | N05 | 107.8° | 104.3° |
| O03 | S02 | C01 | 109.6° | 110.5° |
| O03 | S02 | O04 | 112.2° | 121.1° |
| C06 | N05 | S02 | 126.3° | 120.0° |
| C06 | N05 | H051 | 105.1° | 120.0° |
| N05 | C06 | H062 | 107.1° | 109.4° |
| N05 | C06 | H061 | 107.1° | 109.4° |
| N05 | S02 | C01 | 106.2° | 104.4° |
| N05 | S02 | O04 | 111.9° | 104.3° |
| S02 | N05 | H051 | 105.1° | 120.0° |
| C01 | S02 | O04 | 108.9° | 110.5° |
| S02 | C01 | H011 | 109.5° | 109.4° |
| S02 | C01 | H012 | 109.5° | 109.5° |
| S02 | C01 | H013 | 109.5° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H013 | 109.4° | 109.4° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H062 | C06 | H061 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL11 | C10 | C12 | C09 | 178.4° | 179.8° |
| CL11 | C10 | C12 | C13 | 178.9° | 179.7° |
| CL11 | C10 | C09 | C08 | 179.8° | 180.0° |
| CL11 | C10 | C09 | H091 | 0.2° | 0.1° |
| CL11 | C10 | C12 | H121 | 1.1° | 0.3° |
| C10 | C12 | C13 | H121 | 180.0° | 180.0° |
| C10 | C12 | C13 | C07 | 1.0° | 0.0° |
| C12 | C10 | C09 | C08 | 1.8° | 0.2° |
| C10 | C12 | C13 | H131 | 178.9° | 179.7° |
| C12 | C10 | C09 | H091 | 178.2° | 179.7° |
| C13 | C12 | C10 | C09 | 0.5° | 0.1° |
| C12 | C13 | C07 | H131 | 180.0° | 179.7° |
| C12 | C13 | C07 | C08 | 1.3° | 0.3° |
| C12 | C13 | C07 | C06 | 179.8° | 179.7° |
| C10 | C09 | C08 | H091 | 180.0° | 179.9° |
| C10 | C09 | C08 | C07 | 1.7° | 0.5° |
| C10 | C09 | C08 | H081 | 178.4° | 179.9° |
| C09 | C10 | C12 | H121 | 179.4° | 179.9° |
| C13 | C07 | C08 | C09 | 0.1° | 0.6° |
| C13 | C07 | C08 | C06 | 179.0° | 180.0° |
| C13 | C07 | C06 | N05 | 152.5° | 90.0° |
| C13 | C07 | C06 | H062 | 86.2° | 30.0° |
| C13 | C07 | C06 | H061 | 31.2° | 150.0° |
| C13 | C07 | C08 | H081 | 179.9° | 180.0° |
| C07 | C13 | C12 | H121 | 179.0° | 179.9° |
| C09 | C08 | C07 | H081 | 180.0° | 179.4° |
| C09 | C08 | C07 | C06 | 178.9° | 179.4° |
| C08 | C07 | C06 | N05 | 28.6° | 90.0° |
| C08 | C07 | C13 | H131 | 178.7° | 180.0° |
| C08 | C07 | C06 | H062 | 92.7° | 150.1° |
| C08 | C07 | C06 | H061 | 149.9° | 30.0° |
| C07 | C08 | C09 | H091 | 178.3° | 179.4° |
| C07 | C06 | N05 | H062 | 121.3° | 120.0° |
| C07 | C06 | N05 | H061 | 121.3° | 120.0° |
| C07 | C06 | N05 | S02 | 142.0° | 165.0° |
| C06 | C07 | C13 | H131 | 0.3° | 0.0° |
| C07 | C06 | N05 | H051 | 95.8° | 14.9° |
| C07 | C06 | H062 | H061 | 115.8° | 120.1° |
| C06 | C07 | C08 | H081 | 1.1° | 0.0° |
| O03 | S02 | N05 | C06 | 31.9° | 51.0° |
| O03 | S02 | N05 | C01 | 117.4° | 116.0° |
| O03 | S02 | N05 | O04 | 123.9° | 127.9° |
| O03 | S02 | C01 | O04 | 123.1° | 136.8° |
| O03 | S02 | C01 | H011 | 180.0° | 68.4° |
| O03 | S02 | C01 | H012 | 60.0° | 51.6° |
| O03 | S02 | C01 | H013 | 60.0° | 171.7° |
| O03 | S02 | N05 | H051 | 154.1° | 128.9° |
| C06 | N05 | S02 | H051 | 122.2° | 179.9° |
| C06 | N05 | S02 | C01 | 85.6° | 65.0° |
| C06 | N05 | S02 | O04 | 155.7° | 178.9° |
| N05 | C06 | H062 | H061 | 115.8° | 119.9° |
| N05 | S02 | C01 | O04 | 120.7° | 111.6° |
| N05 | S02 | C01 | H011 | 63.8° | 180.0° |
| N05 | S02 | C01 | H012 | 176.2° | 60.0° |
| N05 | S02 | C01 | H013 | 56.2° | 60.0° |
| S02 | N05 | C06 | H062 | 20.7° | 75.0° |
| S02 | N05 | C06 | H061 | 96.7° | 44.9° |
| S02 | C01 | H011 | H012 | 120.0° | 120.0° |
| S02 | C01 | H011 | H013 | 120.0° | 120.0° |
| S02 | C01 | H012 | H013 | 120.0° | 120.1° |
| C01 | S02 | N05 | H051 | 36.7° | 115.1° |
| O04 | S02 | C01 | H011 | 56.9° | 68.4° |
| O04 | S02 | C01 | H012 | 63.1° | 171.6° |
| O04 | S02 | C01 | H013 | 176.9° | 51.6° |
| O04 | S02 | N05 | H051 | 82.0° | 1.0° |
| H131 | C13 | C12 | H121 | 1.0° | 0.4° |
| H011 | C01 | H012 | H013 | 120.0° | 120.0° |
| H051 | N05 | C06 | H062 | 142.9° | 105.1° |
| H051 | N05 | C06 | H061 | 25.6° | 135.0° |
| H081 | C08 | C09 | H091 | 1.6° | 0.0° |
