JLD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F14 | C13 | sing | 1.35Å | 1.31Å | |
| C13 | C15 | doub | 1.39Å | 1.41Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.41Å | Aromatic |
| C07 | O08 | sing | 1.43Å | 1.39Å | |
| C07 | C06 | sing | 1.53Å | 1.47Å | |
| C12 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C05 | sing | 1.51Å | 1.55Å | |
| C06 | C05 | sing | 1.53Å | 1.59Å | |
| C06 | C09 | sing | 1.53Å | 1.50Å | |
| C05 | C04 | sing | 1.53Å | 1.55Å | |
| C09 | N02 | sing | 1.47Å | 1.52Å | |
| C04 | C03 | sing | 1.53Å | 1.51Å | |
| N02 | C03 | sing | 1.47Å | 1.55Å | |
| N02 | C01 | sing | 1.47Å | 1.55Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| O08 | H081 | sing | 0.97Å | 0.95Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F14 | C13 | C15 | 119.9° | 120.0° |
| F14 | C13 | C12 | 120.5° | 120.1° |
| C15 | C13 | C12 | 119.6° | 119.9° |
| C13 | C15 | C16 | 118.5° | 120.0° |
| C13 | C15 | H151 | 120.7° | 120.0° |
| C13 | C12 | C11 | 118.3° | 120.0° |
| C13 | C12 | H121 | 120.9° | 120.0° |
| C15 | C16 | C10 | 124.2° | 120.0° |
| C16 | C15 | H151 | 120.8° | 120.1° |
| C15 | C16 | H161 | 117.9° | 120.0° |
| O08 | C07 | C06 | 108.3° | 109.5° |
| O08 | C07 | H072 | 109.8° | 109.5° |
| O08 | C07 | H071 | 109.8° | 109.5° |
| C07 | O08 | H081 | 109.5° | 114.0° |
| C07 | C06 | C05 | 108.0° | 109.5° |
| C07 | C06 | C09 | 110.5° | 109.5° |
| C07 | C06 | H061 | 109.2° | 109.5° |
| C06 | C07 | H072 | 109.8° | 109.5° |
| C06 | C07 | H071 | 109.7° | 109.5° |
| C12 | C11 | C10 | 124.9° | 120.0° |
| C12 | C11 | H111 | 117.5° | 120.0° |
| C11 | C12 | H121 | 120.9° | 120.0° |
| C16 | C10 | C11 | 114.6° | 120.1° |
| C16 | C10 | C05 | 124.3° | 120.0° |
| C10 | C16 | H161 | 117.9° | 120.0° |
| C11 | C10 | C05 | 121.1° | 119.9° |
| C10 | C11 | H111 | 117.6° | 120.0° |
| C10 | C05 | C06 | 116.6° | 109.5° |
| C10 | C05 | C04 | 113.6° | 109.5° |
| C10 | C05 | H051 | 105.5° | 109.6° |
| C05 | C06 | C09 | 112.3° | 109.3° |
| C06 | C05 | C04 | 109.6° | 109.1° |
| C06 | C05 | H051 | 105.1° | 109.6° |
| C05 | C06 | H061 | 107.8° | 109.5° |
| C06 | C09 | N02 | 110.4° | 109.5° |
| C09 | C06 | H061 | 108.9° | 109.5° |
| C06 | C09 | H092 | 109.2° | 109.5° |
| C06 | C09 | H091 | 109.2° | 109.4° |
| C05 | C04 | C03 | 115.7° | 109.3° |
| C05 | C04 | H042 | 107.9° | 109.5° |
| C05 | C04 | H041 | 107.9° | 109.6° |
| C04 | C05 | H051 | 105.5° | 109.5° |
| C09 | N02 | C03 | 112.6° | 111.2° |
| C09 | N02 | C01 | 111.4° | 111.0° |
| N02 | C09 | H092 | 109.2° | 109.5° |
| N02 | C09 | H091 | 109.3° | 109.4° |
| C04 | C03 | N02 | 108.1° | 109.5° |
| C04 | C03 | H031 | 109.8° | 109.5° |
| C04 | C03 | H032 | 109.8° | 109.4° |
| C03 | C04 | H042 | 107.9° | 109.5° |
| C03 | C04 | H041 | 107.9° | 109.5° |
| C03 | N02 | C01 | 110.1° | 111.0° |
| N02 | C03 | H031 | 109.8° | 109.5° |
| N02 | C03 | H032 | 109.8° | 109.5° |
| N02 | C01 | H013 | 109.5° | 109.4° |
| N02 | C01 | H011 | 109.5° | 109.5° |
| N02 | C01 | H012 | 109.5° | 109.5° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H012 | 109.5° | 109.4° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H031 | C03 | H032 | 109.5° | 109.4° |
| H042 | C04 | H041 | 109.5° | 109.5° |
| H072 | C07 | H071 | 109.5° | 109.5° |
| H092 | C09 | H091 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F14 | C13 | C15 | C12 | 179.8° | 179.8° |
| F14 | C13 | C15 | C16 | 179.5° | 180.0° |
| F14 | C13 | C12 | C11 | 179.8° | 180.0° |
| F14 | C13 | C15 | H151 | 0.5° | 0.2° |
| F14 | C13 | C12 | H121 | 0.2° | 0.0° |
| C13 | C15 | C16 | H151 | 180.0° | 179.8° |
| C15 | C13 | C12 | C11 | 0.4° | 0.2° |
| C13 | C15 | C16 | C10 | 0.6° | 0.0° |
| C15 | C13 | C12 | H121 | 179.6° | 179.8° |
| C13 | C15 | C16 | H161 | 179.4° | 180.0° |
| C12 | C13 | C15 | C16 | 0.3° | 0.3° |
| C13 | C12 | C11 | H121 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 0.9° | 0.0° |
| C12 | C13 | C15 | H151 | 179.7° | 180.0° |
| C13 | C12 | C11 | H111 | 179.1° | 180.0° |
| C15 | C16 | C10 | H161 | 180.0° | 179.9° |
| C15 | C16 | C10 | C11 | 0.1° | 0.2° |
| C15 | C16 | C10 | C05 | 179.5° | 180.0° |
| O08 | C07 | C06 | H072 | 119.8° | 120.0° |
| O08 | C07 | C06 | H071 | 119.8° | 120.0° |
| O08 | C07 | C06 | C05 | 51.1° | 175.0° |
| O08 | C07 | C06 | C09 | 72.1° | 65.2° |
| O08 | C07 | C06 | H061 | 168.1° | 54.9° |
| O08 | C07 | H072 | H071 | 120.6° | 120.0° |
| C07 | C06 | C05 | C10 | 57.1° | 62.5° |
| C07 | C06 | C05 | C09 | 122.1° | 119.9° |
| C07 | C06 | C05 | H061 | 117.9° | 120.1° |
| C07 | C06 | C09 | H061 | 120.0° | 120.1° |
| C07 | C06 | C05 | C04 | 172.1° | 177.6° |
| C07 | C06 | C09 | N02 | 176.3° | 179.1° |
| C07 | C06 | C05 | H051 | 59.3° | 57.7° |
| C06 | C07 | H072 | H071 | 120.5° | 120.0° |
| C06 | C07 | O08 | H081 | 180.0° | 180.0° |
| C07 | C06 | C09 | H092 | 56.1° | 60.8° |
| C07 | C06 | C09 | H091 | 63.6° | 59.1° |
| C12 | C11 | C10 | C16 | 0.7° | 0.3° |
| C12 | C11 | C10 | H111 | 180.0° | 179.9° |
| C12 | C11 | C10 | C05 | 179.7° | 180.0° |
| C16 | C10 | C11 | C05 | 179.6° | 179.7° |
| C16 | C10 | C05 | C06 | 67.7° | 59.9° |
| C16 | C10 | C05 | C04 | 61.1° | 59.7° |
| C10 | C16 | C15 | H151 | 179.4° | 179.8° |
| C16 | C10 | C05 | H051 | 176.1° | 179.9° |
| C16 | C10 | C11 | H111 | 179.3° | 179.8° |
| C11 | C10 | C05 | C06 | 112.7° | 120.4° |
| C11 | C10 | C05 | C04 | 118.5° | 120.0° |
| C11 | C10 | C05 | H051 | 3.4° | 0.1° |
| C10 | C11 | C12 | H121 | 179.1° | 179.9° |
| C11 | C10 | C16 | H161 | 179.9° | 179.7° |
| C10 | C05 | C06 | C04 | 130.8° | 119.9° |
| C10 | C05 | C06 | H051 | 116.4° | 120.2° |
| C10 | C05 | C06 | C09 | 179.2° | 177.5° |
| C10 | C05 | C04 | H051 | 115.0° | 120.1° |
| C10 | C05 | C04 | C03 | 177.1° | 177.6° |
| C10 | C05 | C04 | H042 | 62.0° | 62.5° |
| C10 | C05 | C04 | H041 | 56.2° | 57.6° |
| C10 | C05 | C06 | H061 | 60.8° | 57.6° |
| C05 | C10 | C11 | H111 | 0.3° | 0.1° |
| C05 | C10 | C16 | H161 | 0.5° | 0.1° |
| C05 | C06 | C09 | H061 | 119.3° | 119.9° |
| C06 | C05 | C04 | H051 | 112.6° | 120.0° |
| C05 | C06 | C09 | N02 | 55.6° | 59.2° |
| C06 | C05 | C04 | C03 | 50.6° | 57.7° |
| C06 | C05 | C04 | H042 | 70.3° | 177.6° |
| C06 | C05 | C04 | H041 | 171.5° | 62.3° |
| C05 | C06 | C07 | H072 | 171.0° | 65.0° |
| C05 | C06 | C07 | H071 | 68.7° | 55.0° |
| C05 | C06 | C09 | H092 | 64.5° | 179.2° |
| C05 | C06 | C09 | H091 | 175.8° | 60.8° |
| C09 | C06 | C05 | C04 | 50.0° | 57.7° |
| C06 | C09 | N02 | H092 | 120.2° | 120.0° |
| C06 | C09 | N02 | H091 | 120.1° | 120.0° |
| C06 | C09 | N02 | C03 | 60.3° | 61.7° |
| C06 | C09 | N02 | C01 | 175.5° | 174.2° |
| C09 | C06 | C05 | H051 | 62.8° | 62.3° |
| C09 | C06 | C07 | H072 | 47.8° | 54.8° |
| C09 | C06 | C07 | H071 | 168.1° | 174.8° |
| C06 | C09 | H092 | H091 | 119.5° | 120.0° |
| C05 | C04 | C03 | H042 | 120.9° | 119.9° |
| C05 | C04 | C03 | H041 | 120.9° | 120.0° |
| C05 | C04 | C03 | N02 | 53.9° | 59.2° |
| C05 | C04 | C03 | H031 | 173.7° | 60.9° |
| C05 | C04 | C03 | H032 | 65.9° | 179.2° |
| C05 | C04 | H042 | H041 | 117.2° | 120.2° |
| C04 | C05 | C06 | H061 | 70.0° | 62.3° |
| C09 | N02 | C03 | C04 | 57.6° | 61.7° |
| C09 | N02 | C03 | C01 | 125.0° | 124.1° |
| C09 | N02 | C01 | H013 | 180.0° | 60.3° |
| C09 | N02 | C01 | H011 | 60.0° | 59.7° |
| C09 | N02 | C01 | H012 | 60.0° | 179.8° |
| C09 | N02 | C03 | H031 | 177.4° | 58.3° |
| C09 | N02 | C03 | H032 | 62.2° | 178.3° |
| N02 | C09 | C06 | H061 | 63.7° | 60.7° |
| N02 | C09 | H092 | H091 | 119.6° | 120.0° |
| C04 | C03 | N02 | H031 | 119.8° | 120.0° |
| C04 | C03 | N02 | H032 | 119.8° | 120.0° |
| C04 | C03 | N02 | C01 | 177.4° | 174.1° |
| C04 | C03 | H031 | H032 | 120.6° | 119.9° |
| C03 | C04 | H042 | H041 | 117.1° | 120.0° |
| C03 | C04 | C05 | H051 | 62.0° | 62.3° |
| C03 | N02 | C01 | H013 | 54.4° | 63.9° |
| C03 | N02 | C01 | H011 | 65.6° | 176.1° |
| C03 | N02 | C01 | H012 | 174.4° | 56.0° |
| N02 | C03 | H031 | H032 | 120.7° | 120.0° |
| N02 | C03 | C04 | H042 | 67.0° | 179.1° |
| N02 | C03 | C04 | H041 | 174.8° | 60.8° |
| C03 | N02 | C09 | H092 | 59.9° | 178.2° |
| C03 | N02 | C09 | H091 | 179.6° | 58.3° |
| N02 | C01 | H013 | H011 | 120.0° | 120.0° |
| N02 | C01 | H013 | H012 | 120.0° | 120.0° |
| N02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C01 | N02 | C03 | H031 | 57.6° | 65.8° |
| C01 | N02 | C03 | H032 | 62.8° | 54.2° |
| C01 | N02 | C09 | H092 | 64.4° | 54.1° |
| C01 | N02 | C09 | H091 | 55.3° | 65.9° |
| H151 | C15 | C16 | H161 | 0.6° | 0.3° |
| H013 | C01 | H011 | H012 | 120.0° | 120.0° |
| H031 | C03 | C04 | H042 | 52.8° | 59.1° |
| H031 | C03 | C04 | H041 | 65.4° | 179.1° |
| H032 | C03 | C04 | H042 | 173.2° | 60.9° |
| H032 | C03 | C04 | H041 | 55.0° | 59.2° |
| H042 | C04 | C05 | H051 | 177.1° | 57.6° |
| H041 | C04 | C05 | H051 | 58.9° | 177.7° |
| H051 | C05 | C06 | H061 | 177.1° | 177.8° |
| H061 | C06 | C07 | H072 | 72.1° | 174.9° |
| H061 | C06 | C07 | H071 | 48.3° | 65.1° |
| H061 | C06 | C09 | H092 | 176.1° | 59.3° |
| H061 | C06 | C09 | H091 | 56.4° | 179.3° |
| H072 | C07 | O08 | H081 | 60.2° | 60.0° |
| H071 | C07 | O08 | H081 | 60.2° | 60.0° |
| H111 | C11 | C12 | H121 | 0.9° | 0.0° |
