JFJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | N02 | sing | 1.47Å | 1.53Å | |
| N02 | C03 | sing | 1.47Å | 1.55Å | |
| C03 | C04 | sing | 1.51Å | 1.51Å | |
| C04 | C05 | doub | 1.38Å | 1.40Å | Aromatic |
| C04 | C09 | sing | 1.38Å | 1.40Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.41Å | Aromatic |
| C09 | C08 | doub | 1.38Å | 1.40Å | Aromatic |
| C06 | C07 | doub | 1.38Å | 1.40Å | Aromatic |
| C08 | C07 | sing | 1.38Å | 1.40Å | Aromatic |
| C08 | CL10 | sing | 1.74Å | 1.71Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| N02 | H021 | sing | 1.01Å | 1.00Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | N02 | C03 | 113.7° | 111.0° |
| N02 | C01 | H011 | 109.5° | 109.5° |
| N02 | C01 | H012 | 109.5° | 109.5° |
| N02 | C01 | H013 | 109.4° | 109.5° |
| C01 | N02 | H021 | 108.4° | 111.0° |
| N02 | C03 | C04 | 114.0° | 109.5° |
| C03 | N02 | H021 | 108.4° | 111.0° |
| N02 | C03 | H031 | 108.3° | 109.5° |
| N02 | C03 | H032 | 108.3° | 109.5° |
| C03 | C04 | C05 | 122.0° | 120.0° |
| C03 | C04 | C09 | 120.9° | 120.0° |
| C04 | C03 | H031 | 108.3° | 109.5° |
| C04 | C03 | H032 | 108.3° | 109.5° |
| C05 | C04 | C09 | 117.1° | 120.0° |
| C04 | C05 | C06 | 121.6° | 120.0° |
| C04 | C05 | H051 | 119.2° | 120.0° |
| C04 | C09 | C08 | 121.0° | 119.9° |
| C04 | C09 | H091 | 119.5° | 120.0° |
| C05 | C06 | C07 | 120.9° | 120.0° |
| C06 | C05 | H051 | 119.2° | 120.0° |
| C05 | C06 | H061 | 119.5° | 119.9° |
| C09 | C08 | C07 | 122.1° | 120.0° |
| C09 | C08 | CL10 | 120.1° | 120.0° |
| C08 | C09 | H091 | 119.5° | 120.1° |
| C06 | C07 | C08 | 117.2° | 120.0° |
| C07 | C06 | H061 | 119.6° | 120.0° |
| C06 | C07 | H071 | 121.4° | 120.0° |
| C07 | C08 | CL10 | 117.8° | 120.0° |
| C08 | C07 | H071 | 121.3° | 120.0° |
| H011 | C01 | H012 | 109.4° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.4° |
| H031 | C03 | H032 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | N02 | C03 | H021 | 120.6° | 123.9° |
| C01 | N02 | C03 | C04 | 179.6° | 180.0° |
| N02 | C01 | H011 | H012 | 120.0° | 120.0° |
| N02 | C01 | H011 | H013 | 120.0° | 120.0° |
| N02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C01 | N02 | C03 | H031 | 58.9° | 60.0° |
| C01 | N02 | C03 | H032 | 59.8° | 60.0° |
| N02 | C03 | C04 | H031 | 120.7° | 120.0° |
| N02 | C03 | C04 | H032 | 120.7° | 120.0° |
| N02 | C03 | C04 | C05 | 96.5° | 90.0° |
| N02 | C03 | C04 | C09 | 83.6° | 90.3° |
| C03 | N02 | C01 | H011 | 180.0° | 60.0° |
| C03 | N02 | C01 | H012 | 60.0° | 60.1° |
| C03 | N02 | C01 | H013 | 60.0° | 180.0° |
| N02 | C03 | H031 | H032 | 117.9° | 120.0° |
| C03 | C04 | C05 | C09 | 179.9° | 179.7° |
| C03 | C04 | C05 | C06 | 180.0° | 180.0° |
| C03 | C04 | C09 | C08 | 180.0° | 179.7° |
| C04 | C03 | N02 | H021 | 59.8° | 56.0° |
| C04 | C03 | H031 | H032 | 117.9° | 120.0° |
| C03 | C04 | C05 | H051 | 0.0° | 0.1° |
| C03 | C04 | C09 | H091 | 0.1° | 0.1° |
| C04 | C05 | C06 | H051 | 180.0° | 179.9° |
| C05 | C04 | C09 | C08 | 0.0° | 0.6° |
| C04 | C05 | C06 | C07 | 0.0° | 0.0° |
| C05 | C04 | C03 | H031 | 142.8° | 30.0° |
| C05 | C04 | C03 | H032 | 24.2° | 150.0° |
| C04 | C05 | C06 | H061 | 180.0° | 180.0° |
| C05 | C04 | C09 | H091 | 180.0° | 179.8° |
| C09 | C04 | C05 | C06 | 0.0° | 0.3° |
| C04 | C09 | C08 | H091 | 180.0° | 179.6° |
| C04 | C09 | C08 | C07 | 0.0° | 0.6° |
| C04 | C09 | C08 | CL10 | 180.0° | 179.7° |
| C09 | C04 | C03 | H031 | 37.1° | 149.7° |
| C09 | C04 | C03 | H032 | 155.7° | 29.7° |
| C09 | C04 | C05 | H051 | 180.0° | 179.8° |
| C05 | C06 | C07 | H061 | 180.0° | 179.9° |
| C05 | C06 | C07 | C08 | 0.0° | 0.0° |
| C05 | C06 | C07 | H071 | 180.0° | 180.0° |
| C09 | C08 | C07 | C06 | 0.0° | 0.3° |
| C09 | C08 | C07 | CL10 | 180.0° | 179.7° |
| C09 | C08 | C07 | H071 | 180.0° | 179.7° |
| C06 | C07 | C08 | H071 | 180.0° | 179.9° |
| C06 | C07 | C08 | CL10 | 180.0° | 180.0° |
| C07 | C06 | C05 | H051 | 180.0° | 180.0° |
| C08 | C07 | C06 | H061 | 180.0° | 180.0° |
| C07 | C08 | C09 | H091 | 180.0° | 179.8° |
| CL10 | C08 | C07 | H071 | 0.0° | 0.0° |
| CL10 | C08 | C09 | H091 | 0.0° | 0.1° |
| H011 | C01 | H012 | H013 | 120.0° | 120.0° |
| H011 | C01 | N02 | H021 | 59.4° | 64.0° |
| H012 | C01 | N02 | H021 | 60.6° | 176.0° |
| H013 | C01 | N02 | H021 | 179.3° | 56.0° |
| H021 | N02 | C03 | H031 | 179.5° | 176.0° |
| H021 | N02 | C03 | H032 | 60.8° | 64.0° |
| H051 | C05 | C06 | H061 | 0.0° | 0.1° |
| H061 | C06 | C07 | H071 | 0.0° | 0.1° |
