FBU
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 | HC1 | sing | 1.08Å | 1.10Å | |
C02 | C03 | sing | 1.38Å | 1.43Å | Aromatic |
C02 | F12 | sing | 1.35Å | 1.37Å | |
C03 | C04 | doub | 1.38Å | 1.44Å | Aromatic |
C03 | HC3 | sing | 1.08Å | 1.10Å | |
C04 | C05 | sing | 1.38Å | 1.42Å | Aromatic |
C04 | S07 | sing | 1.76Å | 1.57Å | |
C05 | C06 | doub | 1.38Å | 1.42Å | Aromatic |
C05 | HC5 | sing | 1.08Å | 1.10Å | |
C06 | F11 | sing | 1.35Å | 1.37Å | |
S07 | O08 | doub | 1.42Å | 1.46Å | |
S07 | O09 | doub | 1.42Å | 1.41Å | |
S07 | NP0 | sing | 1.66Å | 1.45Å | |
NP0 | HN01 | sing | 0.97Å | 1.02Å | |
NP0 | HN02 | sing | 0.97Å | 1.02Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C02 | C01 | C06 | 119.3° | 119.9° |
C02 | C01 | HC1 | 120.9° | 120.0° |
C01 | C02 | C03 | 120.2° | 120.0° |
C01 | C02 | F12 | 119.9° | 120.0° |
C06 | C01 | HC1 | 119.8° | 120.0° |
C01 | C06 | C05 | 120.7° | 120.0° |
C01 | C06 | F11 | 119.5° | 120.0° |
C03 | C02 | F12 | 119.9° | 120.0° |
C02 | C03 | C04 | 120.8° | 120.0° |
C02 | C03 | HC3 | 119.3° | 120.0° |
C04 | C03 | HC3 | 119.9° | 120.0° |
C03 | C04 | C05 | 117.4° | 120.1° |
C03 | C04 | S07 | 123.5° | 119.9° |
C05 | C04 | S07 | 119.2° | 119.9° |
C04 | C05 | C06 | 121.6° | 120.0° |
C04 | C05 | HC5 | 119.2° | 120.1° |
C04 | S07 | O08 | 111.3° | 105.8° |
C04 | S07 | O09 | 109.9° | 105.8° |
C04 | S07 | NP0 | 109.9° | 107.4° |
C06 | C05 | HC5 | 119.1° | 119.9° |
C05 | C06 | F11 | 119.8° | 120.0° |
O08 | S07 | O09 | 107.8° | 125.3° |
O08 | S07 | NP0 | 108.4° | 105.8° |
O09 | S07 | NP0 | 109.4° | 105.7° |
S07 | NP0 | HN01 | 109.9° | 120.0° |
S07 | NP0 | HN02 | 112.0° | 119.9° |
HN01 | NP0 | HN02 | 112.1° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C02 | C01 | C06 | HC1 | 180.0° | 179.9° |
C01 | C02 | C03 | F12 | 179.9° | 179.9° |
C01 | C02 | C03 | C04 | 0.0° | 0.1° |
C01 | C02 | C03 | HC3 | 180.0° | 180.0° |
C02 | C01 | C06 | C05 | 0.1° | 0.2° |
C02 | C01 | C06 | F11 | 179.9° | 180.0° |
C06 | C01 | C02 | C03 | 0.2° | 0.0° |
C06 | C01 | C02 | F12 | 180.0° | 180.0° |
C01 | C06 | C05 | C04 | 0.1° | 0.5° |
C01 | C06 | C05 | F11 | 180.0° | 179.7° |
C01 | C06 | C05 | HC5 | 179.9° | 179.9° |
HC1 | C01 | C02 | C03 | 179.8° | 179.9° |
HC1 | C01 | C02 | F12 | 0.1° | 0.0° |
HC1 | C01 | C06 | C05 | 179.9° | 179.8° |
HC1 | C01 | C06 | F11 | 0.2° | 0.1° |
C02 | C03 | C04 | HC3 | 180.0° | 179.9° |
C02 | C03 | C04 | C05 | 0.2° | 0.1° |
C02 | C03 | C04 | S07 | 179.9° | 179.9° |
F12 | C02 | C03 | C04 | 179.9° | 180.0° |
F12 | C02 | C03 | HC3 | 0.1° | 0.1° |
C03 | C04 | C05 | S07 | 179.9° | 179.8° |
C03 | C04 | C05 | C06 | 0.2° | 0.4° |
C03 | C04 | C05 | HC5 | 179.8° | 180.0° |
C03 | C04 | S07 | O08 | 91.0° | 22.7° |
C03 | C04 | S07 | O09 | 149.6° | 157.5° |
C03 | C04 | S07 | NP0 | 29.2° | 90.0° |
HC3 | C03 | C04 | C05 | 179.8° | 179.8° |
HC3 | C03 | C04 | S07 | 0.1° | 0.0° |
C04 | C05 | C06 | HC5 | 180.0° | 179.6° |
C04 | C05 | C06 | F11 | 179.9° | 179.8° |
C05 | C04 | S07 | O08 | 88.9° | 157.1° |
C05 | C04 | S07 | O09 | 30.5° | 22.3° |
C05 | C04 | S07 | NP0 | 150.9° | 90.2° |
S07 | C04 | C05 | C06 | 179.9° | 179.8° |
S07 | C04 | C05 | HC5 | 0.1° | 0.2° |
C04 | S07 | O08 | O09 | 120.7° | 123.2° |
C04 | S07 | O08 | NP0 | 121.0° | 113.8° |
C04 | S07 | O09 | NP0 | 120.8° | 113.8° |
C04 | S07 | NP0 | HN01 | 180.0° | 180.0° |
C04 | S07 | NP0 | HN02 | 54.7° | 0.3° |
HC5 | C05 | C06 | F11 | 0.0° | 0.2° |
O08 | S07 | O09 | NP0 | 117.7° | 123.1° |
O08 | S07 | NP0 | HN01 | 58.1° | 67.3° |
O08 | S07 | NP0 | HN02 | 67.2° | 112.3° |
O09 | S07 | NP0 | HN01 | 59.2° | 67.4° |
O09 | S07 | NP0 | HN02 | 175.5° | 112.9° |
S07 | NP0 | HN01 | HN02 | 125.3° | 179.7° |