FBS
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C01 | C02 | doub | 1.38Å | 1.42Å | Aromatic |
C01 | C06 | sing | 1.38Å | 1.41Å | Aromatic |
C01 | F11 | sing | 1.35Å | 1.37Å | |
C02 | C03 | sing | 1.38Å | 1.44Å | Aromatic |
C02 | HC2 | sing | 1.08Å | 1.08Å | |
C03 | C04 | doub | 1.38Å | 1.47Å | Aromatic |
C03 | HC3 | sing | 1.08Å | 1.08Å | |
C04 | C05 | sing | 1.38Å | 1.44Å | Aromatic |
C04 | S07 | sing | 1.76Å | 1.62Å | |
C05 | C06 | doub | 1.38Å | 1.44Å | Aromatic |
C05 | HC5 | sing | 1.08Å | 1.08Å | |
C06 | HC6 | sing | 1.08Å | 1.08Å | |
S07 | O08 | doub | 1.42Å | 1.44Å | |
S07 | O09 | doub | 1.42Å | 1.40Å | |
S07 | NP0 | sing | 1.66Å | 1.50Å | |
NP0 | HN01 | sing | 0.97Å | 1.00Å | |
NP0 | HN02 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C02 | C01 | C06 | 119.2° | 119.9° |
C02 | C01 | F11 | 120.5° | 120.0° |
C01 | C02 | C03 | 120.7° | 120.0° |
C01 | C02 | HC2 | 119.7° | 120.0° |
C06 | C01 | F11 | 120.3° | 120.0° |
C01 | C06 | C05 | 120.9° | 120.0° |
C01 | C06 | HC6 | 119.6° | 120.0° |
C03 | C02 | HC2 | 119.6° | 120.0° |
C02 | C03 | C04 | 121.1° | 120.1° |
C02 | C03 | HC3 | 119.5° | 119.9° |
C04 | C03 | HC3 | 119.4° | 120.0° |
C03 | C04 | C05 | 116.2° | 120.1° |
C03 | C04 | S07 | 124.5° | 120.0° |
C05 | C04 | S07 | 119.3° | 119.9° |
C04 | C05 | C06 | 122.0° | 120.0° |
C04 | C05 | HC5 | 119.0° | 120.0° |
C04 | S07 | O08 | 108.9° | 106.4° |
C04 | S07 | O09 | 109.6° | 106.4° |
C04 | S07 | NP0 | 112.9° | 107.3° |
C06 | C05 | HC5 | 119.0° | 120.0° |
C05 | C06 | HC6 | 119.5° | 120.0° |
O08 | S07 | O09 | 107.4° | 123.1° |
O08 | S07 | NP0 | 110.0° | 106.4° |
O09 | S07 | NP0 | 108.0° | 106.4° |
S07 | NP0 | HN01 | 109.5° | 120.0° |
S07 | NP0 | HN02 | 109.5° | 120.1° |
HN01 | NP0 | HN02 | 109.5° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C02 | C01 | C06 | F11 | 179.6° | 179.8° |
C01 | C02 | C03 | HC2 | 180.0° | 180.0° |
C01 | C02 | C03 | C04 | 0.0° | 0.0° |
C01 | C02 | C03 | HC3 | 180.0° | 180.0° |
C02 | C01 | C06 | C05 | 0.2° | 0.0° |
C02 | C01 | C06 | HC6 | 179.8° | 180.0° |
C06 | C01 | C02 | C03 | 0.1° | 0.0° |
C06 | C01 | C02 | HC2 | 179.8° | 180.0° |
C01 | C06 | C05 | C04 | 0.1° | 0.0° |
C01 | C06 | C05 | HC6 | 180.0° | 180.0° |
C01 | C06 | C05 | HC5 | 180.0° | 180.0° |
F11 | C01 | C02 | C03 | 179.8° | 179.7° |
F11 | C01 | C02 | HC2 | 0.2° | 0.3° |
F11 | C01 | C06 | C05 | 179.8° | 179.8° |
F11 | C01 | C06 | HC6 | 0.2° | 0.2° |
C02 | C03 | C04 | HC3 | 180.0° | 179.9° |
C02 | C03 | C04 | C05 | 0.1° | 0.0° |
C02 | C03 | C04 | S07 | 179.5° | 180.0° |
HC2 | C02 | C03 | C04 | 180.0° | 179.9° |
HC2 | C02 | C03 | HC3 | 0.1° | 0.0° |
C03 | C04 | C05 | S07 | 179.4° | 180.0° |
C03 | C04 | C05 | C06 | 0.1° | 0.0° |
C03 | C04 | C05 | HC5 | 179.9° | 180.0° |
C03 | C04 | S07 | O08 | 78.4° | 156.4° |
C03 | C04 | S07 | O09 | 164.4° | 23.6° |
C03 | C04 | S07 | NP0 | 44.1° | 90.0° |
HC3 | C03 | C04 | C05 | 179.9° | 179.9° |
HC3 | C03 | C04 | S07 | 0.6° | 0.0° |
C04 | C05 | C06 | HC5 | 180.0° | 180.0° |
C04 | C05 | C06 | HC6 | 179.9° | 179.9° |
C05 | C04 | S07 | O08 | 100.9° | 23.5° |
C05 | C04 | S07 | O09 | 16.2° | 156.4° |
C05 | C04 | S07 | NP0 | 136.6° | 90.0° |
S07 | C04 | C05 | C06 | 179.5° | 180.0° |
S07 | C04 | C05 | HC5 | 0.5° | 0.0° |
C04 | S07 | O08 | O09 | 118.6° | 122.9° |
C04 | S07 | O08 | NP0 | 124.2° | 114.1° |
C04 | S07 | O09 | NP0 | 123.3° | 114.1° |
C04 | S07 | NP0 | HN01 | 180.0° | 0.0° |
C04 | S07 | NP0 | HN02 | 60.0° | 180.0° |
HC5 | C05 | C06 | HC6 | 0.1° | 0.0° |
O08 | S07 | O09 | NP0 | 118.6° | 123.0° |
O08 | S07 | NP0 | HN01 | 58.1° | 113.5° |
O08 | S07 | NP0 | HN02 | 178.2° | 66.5° |
O09 | S07 | NP0 | HN01 | 58.7° | 113.5° |
O09 | S07 | NP0 | HN02 | 61.3° | 66.5° |
S07 | NP0 | HN01 | HN02 | 120.0° | 180.0° |