FB2
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C01 | C02 | sing | 1.38Å | 1.40Å | Aromatic |
C01 | C06 | doub | 1.38Å | 1.40Å | Aromatic |
C02 | C03 | doub | 1.38Å | 1.41Å | Aromatic |
C03 | C04 | sing | 1.38Å | 1.42Å | Aromatic |
C04 | C05 | doub | 1.38Å | 1.41Å | Aromatic |
C04 | S07 | sing | 1.76Å | 1.64Å | |
C05 | C06 | sing | 1.38Å | 1.42Å | Aromatic |
S07 | O08 | doub | 1.42Å | 1.45Å | |
S07 | O09 | doub | 1.42Å | 1.43Å | |
S07 | NP0 | sing | 1.66Å | 1.59Å | |
C01 | H01 | sing | 1.08Å | 1.08Å | |
C02 | H02 | sing | 1.08Å | 1.08Å | |
C06 | H06 | sing | 1.08Å | 1.08Å | |
C03 | H03 | sing | 1.08Å | 1.08Å | |
C05 | H05 | sing | 1.08Å | 1.08Å | |
NP0 | HP01 | sing | 0.97Å | 1.00Å | |
NP0 | HP02 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C02 | C01 | C06 | 118.2° | 120.0° |
C01 | C02 | C03 | 121.8° | 120.0° |
C02 | C01 | H01 | 120.9° | 120.0° |
C01 | C02 | H02 | 119.1° | 120.0° |
C01 | C06 | C05 | 119.6° | 120.0° |
C06 | C01 | H01 | 120.9° | 120.0° |
C01 | C06 | H06 | 120.2° | 120.0° |
C02 | C03 | C04 | 121.5° | 120.0° |
C03 | C02 | H02 | 119.1° | 120.0° |
C02 | C03 | H03 | 119.2° | 120.0° |
C03 | C04 | C05 | 115.3° | 120.0° |
C03 | C04 | S07 | 122.0° | 120.0° |
C04 | C03 | H03 | 119.2° | 120.0° |
C05 | C04 | S07 | 122.7° | 120.0° |
C04 | C05 | C06 | 123.6° | 120.0° |
C04 | C05 | H05 | 118.2° | 120.0° |
C04 | S07 | O08 | 107.2° | 106.4° |
C04 | S07 | O09 | 104.3° | 106.4° |
C04 | S07 | NP0 | 111.0° | 107.2° |
C05 | C06 | H06 | 120.2° | 120.0° |
C06 | C05 | H05 | 118.2° | 120.0° |
O08 | S07 | O09 | 115.6° | 123.1° |
O08 | S07 | NP0 | 109.6° | 106.4° |
O09 | S07 | NP0 | 109.0° | 106.4° |
S07 | NP0 | HP01 | 109.5° | 120.0° |
S07 | NP0 | HP02 | 109.4° | 120.0° |
HP01 | NP0 | HP02 | 109.4° | 119.9° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C02 | C01 | C06 | H01 | 180.0° | 179.6° |
C01 | C02 | C03 | H02 | 180.0° | 179.9° |
C01 | C02 | C03 | C04 | 0.4° | 0.1° |
C02 | C01 | C06 | C05 | 0.2° | 0.0° |
C02 | C01 | C06 | H06 | 179.8° | 180.0° |
C01 | C02 | C03 | H03 | 179.6° | 179.9° |
C06 | C01 | C02 | C03 | 0.3° | 0.1° |
C01 | C06 | C05 | C04 | 0.1° | 0.1° |
C01 | C06 | C05 | H06 | 180.0° | 180.0° |
C06 | C01 | C02 | H02 | 179.7° | 180.0° |
C01 | C06 | C05 | H05 | 179.9° | 180.0° |
C02 | C03 | C04 | H03 | 180.0° | 180.0° |
C02 | C03 | C04 | C05 | 0.2° | 0.0° |
C02 | C03 | C04 | S07 | 179.9° | 180.0° |
C03 | C02 | C01 | H01 | 179.7° | 179.7° |
C03 | C04 | C05 | S07 | 179.6° | 180.0° |
C03 | C04 | C05 | C06 | 0.1° | 0.1° |
C03 | C04 | S07 | O08 | 14.9° | 23.5° |
C03 | C04 | S07 | O09 | 108.2° | 156.5° |
C03 | C04 | S07 | NP0 | 134.6° | 90.0° |
C04 | C03 | C02 | H02 | 179.6° | 180.0° |
C03 | C04 | C05 | H05 | 179.9° | 180.0° |
C04 | C05 | C06 | H05 | 180.0° | 179.9° |
C05 | C04 | S07 | O08 | 165.5° | 156.5° |
C05 | C04 | S07 | O09 | 71.4° | 23.5° |
C05 | C04 | S07 | NP0 | 45.8° | 90.0° |
C04 | C05 | C06 | H06 | 179.9° | 179.9° |
C05 | C04 | C03 | H03 | 179.8° | 180.0° |
S07 | C04 | C05 | C06 | 179.7° | 179.9° |
C04 | S07 | O08 | O09 | 115.8° | 123.0° |
C04 | S07 | O08 | NP0 | 120.6° | 114.1° |
C04 | S07 | O09 | NP0 | 118.7° | 114.1° |
S07 | C04 | C03 | H03 | 0.1° | 0.0° |
S07 | C04 | C05 | H05 | 0.3° | 0.0° |
C04 | S07 | NP0 | HP01 | 31.2° | 0.0° |
C04 | S07 | NP0 | HP02 | 88.8° | 180.0° |
C05 | C06 | C01 | H01 | 179.8° | 179.6° |
O08 | S07 | O09 | NP0 | 123.9° | 122.9° |
O08 | S07 | NP0 | HP01 | 87.0° | 113.5° |
O08 | S07 | NP0 | HP02 | 153.0° | 66.4° |
O09 | S07 | NP0 | HP01 | 145.5° | 113.6° |
O09 | S07 | NP0 | HP02 | 25.6° | 66.4° |
S07 | NP0 | HP01 | HP02 | 120.0° | 180.0° |
H01 | C01 | C02 | H02 | 0.3° | 0.3° |
H01 | C01 | C06 | H06 | 0.2° | 0.3° |
H02 | C02 | C03 | H03 | 0.4° | 0.0° |
H06 | C06 | C05 | H05 | 0.1° | 0.1° |