DUG
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
F | C02 | sing | 1.35Å | 1.39Å | |
C02 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
C02 | C03 | sing | 1.39Å | 1.40Å | Aromatic |
C12 | C11 | sing | 1.38Å | 1.42Å | Aromatic |
CL | C03 | sing | 1.74Å | 1.79Å | |
C03 | C05 | doub | 1.38Å | 1.43Å | Aromatic |
C11 | C06 | doub | 1.39Å | 1.40Å | Aromatic |
C05 | C06 | sing | 1.39Å | 1.39Å | Aromatic |
C06 | O07 | sing | 1.36Å | 1.42Å | |
O07 | C08 | sing | 1.43Å | 1.42Å | |
C08 | C09 | sing | 1.51Å | 1.53Å | |
C09 | O10 | doub | 1.21Å | 1.20Å | |
C05 | H1 | sing | 1.08Å | 1.08Å | |
C08 | H2 | sing | 1.09Å | 1.10Å | |
C08 | H3 | sing | 1.09Å | 1.10Å | |
C11 | H5 | sing | 1.08Å | 1.08Å | |
C12 | H6 | sing | 1.08Å | 1.08Å | |
C09 | OXT | sing | 1.34Å | 51.96Å | |
OXT | HXT | sing | 0.97Å | 0.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
F | C02 | C12 | 119.9° | 120.0° |
F | C02 | C03 | 120.0° | 119.9° |
C12 | C02 | C03 | 120.1° | 120.1° |
C02 | C12 | C11 | 120.0° | 120.1° |
C02 | C12 | H6 | 120.0° | 120.0° |
C02 | C03 | CL | 119.9° | 120.0° |
C02 | C03 | C05 | 120.0° | 120.0° |
C12 | C11 | C06 | 120.0° | 120.0° |
C12 | C11 | H5 | 120.0° | 120.0° |
C11 | C12 | H6 | 120.0° | 120.0° |
CL | C03 | C05 | 120.2° | 120.0° |
C03 | C05 | C06 | 120.0° | 120.0° |
C03 | C05 | H1 | 120.0° | 120.0° |
C11 | C06 | C05 | 120.0° | 119.9° |
C11 | C06 | O07 | 120.0° | 120.0° |
C06 | C11 | H5 | 120.0° | 120.0° |
C05 | C06 | O07 | 120.0° | 120.0° |
C06 | C05 | H1 | 120.0° | 120.0° |
C06 | O07 | C08 | 113.6° | 117.0° |
O07 | C08 | C09 | 108.5° | 109.5° |
O07 | C08 | H2 | 109.7° | 109.5° |
O07 | C08 | H3 | 109.7° | 109.5° |
C08 | C09 | O10 | 120.0° | 120.0° |
C09 | C08 | H2 | 109.7° | 109.4° |
C09 | C08 | H3 | 109.7° | 109.5° |
C08 | C09 | OXT | 122.4° | 120.0° |
O10 | C09 | OXT | 115.0° | 120.0° |
H2 | C08 | H3 | 109.4° | 109.5° |
C09 | OXT | HXT | 90.0° | 117.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
F | C02 | C12 | C03 | 180.0° | 179.8° |
F | C02 | C12 | C11 | 180.0° | 179.8° |
F | C02 | C03 | CL | 0.0° | 0.1° |
F | C02 | C03 | C05 | 180.0° | 180.0° |
F | C02 | C12 | H6 | 0.0° | 0.0° |
C02 | C12 | C11 | H6 | 180.0° | 179.8° |
C12 | C02 | C03 | CL | 180.0° | 179.7° |
C12 | C02 | C03 | C05 | 0.0° | 0.2° |
C02 | C12 | C11 | C06 | 0.1° | 0.5° |
C02 | C12 | C11 | H5 | 179.9° | 179.7° |
C03 | C02 | C12 | C11 | 0.1° | 0.5° |
C02 | C03 | CL | C05 | 180.0° | 179.9° |
C02 | C03 | C05 | C06 | 0.0° | 0.1° |
C02 | C03 | C05 | H1 | 180.0° | 180.0° |
C03 | C02 | C12 | H6 | 179.9° | 179.8° |
C12 | C11 | C06 | H5 | 180.0° | 179.8° |
C12 | C11 | C06 | C05 | 0.0° | 0.2° |
C12 | C11 | C06 | O07 | 180.0° | 179.7° |
CL | C03 | C05 | C06 | 179.9° | 180.0° |
CL | C03 | C05 | H1 | 0.1° | 0.1° |
C03 | C05 | C06 | C11 | 0.1° | 0.1° |
C03 | C05 | C06 | H1 | 180.0° | 179.9° |
C03 | C05 | C06 | O07 | 180.0° | 180.0° |
C11 | C06 | C05 | O07 | 180.0° | 179.9° |
C11 | C06 | O07 | C08 | 89.0° | 0.1° |
C11 | C06 | C05 | H1 | 179.9° | 180.0° |
C06 | C11 | C12 | H6 | 180.0° | 179.8° |
C05 | C06 | O07 | C08 | 91.0° | 180.0° |
C05 | C06 | C11 | H5 | 180.0° | 180.0° |
C06 | O07 | C08 | C09 | 163.8° | 180.0° |
O07 | C06 | C05 | H1 | 0.0° | 0.1° |
C06 | O07 | C08 | H2 | 43.9° | 60.1° |
C06 | O07 | C08 | H3 | 76.3° | 60.0° |
O07 | C06 | C11 | H5 | 0.1° | 0.1° |
O07 | C08 | C09 | H2 | 119.9° | 120.0° |
O07 | C08 | C09 | H3 | 119.9° | 120.0° |
O07 | C08 | C09 | O10 | 153.0° | 0.0° |
O07 | C08 | H2 | H3 | 120.4° | 120.0° |
O07 | C08 | C09 | OXT | 46.1° | 180.0° |
C08 | C09 | O10 | OXT | 162.3° | 180.0° |
C09 | C08 | H2 | H3 | 120.4° | 120.0° |
C08 | C09 | OXT | HXT | 90.0° | 180.0° |
O10 | C09 | C08 | H2 | 33.1° | 120.0° |
O10 | C09 | C08 | H3 | 87.2° | 120.0° |
O10 | C09 | OXT | HXT | 90.0° | 0.1° |
H2 | C08 | C09 | OXT | 166.0° | 60.0° |
H3 | C08 | C09 | OXT | 73.8° | 60.0° |
H5 | C11 | C12 | H6 | 0.1° | 0.1° |