FSB
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 | 1.40Å | 1.40Å | Aromatic |
C01 | H01C | sing | 1.08Å | 1.08Å | |
C02 | C03 | sing | 1.38Å | 1.43Å | Aromatic |
C02 | H02C | sing | 1.08Å | 1.08Å | |
C03 | C04 | doub | 1.38Å | 1.41Å | Aromatic |
C03 | S11 | sing | 1.76Å | 1.81Å | |
C04 | C05 | sing | 1.38Å | 1.40Å | Aromatic |
C04 | H04C | sing | 1.08Å | 1.08Å | |
C05 | C06 | doub | 1.40Å | 1.37Å | Aromatic |
C05 | H05C | sing | 1.08Å | 1.08Å | |
C06 | C07 | sing | 1.48Å | 1.51Å | |
C07 | O08 | doub | 1.22Å | 1.20Å | |
C07 | N09 | sing | 1.35Å | 1.38Å | |
N09 | C10 | sing | 1.47Å | 1.46Å | |
N09 | H09N | sing | 0.97Å | 1.00Å | |
C10 | C15 | sing | 1.51Å | 1.43Å | |
C10 | H101 | sing | 1.09Å | 1.10Å | |
C10 | H102 | sing | 1.09Å | 1.10Å | |
S11 | NP2 | sing | 1.66Å | 1.57Å | |
S11 | O13 | doub | 1.42Å | 1.51Å | |
S11 | O14 | doub | 1.42Å | 1.46Å | |
NP2 | HNP1 | sing | 0.97Å | 1.00Å | |
NP2 | HNP2 | sing | 0.97Å | 1.00Å | |
C15 | C16 | doub | 1.38Å | 1.43Å | Aromatic |
C15 | C20 | sing | 1.39Å | 1.44Å | Aromatic |
C16 | C17 | sing | 1.38Å | 1.42Å | Aromatic |
C16 | H16C | sing | 1.08Å | 1.08Å | |
C17 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
C17 | H17C | sing | 1.08Å | 1.08Å | |
C18 | C19 | sing | 1.38Å | 1.44Å | Aromatic |
C18 | H18C | sing | 1.08Å | 1.08Å | |
C19 | C20 | doub | 1.38Å | 1.46Å | Aromatic |
C19 | H19C | sing | 1.08Å | 1.08Å | |
C20 | F21 | sing | 1.35Å | 1.34Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C02 | C01 | C06 | 122.6° | 119.8° |
C02 | C01 | H01C | 118.7° | 120.1° |
C01 | C02 | C03 | 117.3° | 120.1° |
C01 | C02 | H02C | 121.4° | 119.9° |
C06 | C01 | H01C | 118.7° | 120.1° |
C01 | C06 | C05 | 119.5° | 119.7° |
C01 | C06 | C07 | 119.9° | 120.1° |
C03 | C02 | H02C | 121.3° | 120.0° |
C02 | C03 | C04 | 118.7° | 120.3° |
C02 | C03 | S11 | 117.0° | 119.8° |
C04 | C03 | S11 | 124.4° | 119.9° |
C03 | C04 | C05 | 122.0° | 120.2° |
C03 | C04 | H04C | 119.0° | 119.9° |
C03 | S11 | NP2 | 113.7° | 107.2° |
C03 | S11 | O13 | 97.3° | 106.4° |
C03 | S11 | O14 | 100.5° | 106.4° |
C05 | C04 | H04C | 119.0° | 119.9° |
C04 | C05 | C06 | 119.9° | 119.8° |
C04 | C05 | H05C | 120.1° | 120.1° |
C06 | C05 | H05C | 120.0° | 120.1° |
C05 | C06 | C07 | 120.7° | 120.1° |
C06 | C07 | O08 | 118.7° | 120.0° |
C06 | C07 | N09 | 120.8° | 120.0° |
O08 | C07 | N09 | 120.5° | 120.0° |
C07 | N09 | C10 | 127.5° | 120.0° |
C07 | N09 | H09N | 116.2° | 119.9° |
C10 | N09 | H09N | 116.2° | 120.1° |
N09 | C10 | C15 | 116.5° | 109.5° |
N09 | C10 | H101 | 107.7° | 109.5° |
N09 | C10 | H102 | 107.7° | 109.4° |
C15 | C10 | H101 | 107.7° | 109.5° |
C15 | C10 | H102 | 107.7° | 109.5° |
C10 | C15 | C16 | 118.1° | 120.1° |
C10 | C15 | C20 | 122.0° | 120.0° |
H101 | C10 | H102 | 109.5° | 109.4° |
NP2 | S11 | O13 | 116.7° | 106.4° |
NP2 | S11 | O14 | 117.9° | 106.4° |
S11 | NP2 | HNP1 | 109.5° | 120.0° |
S11 | NP2 | HNP2 | 109.5° | 120.0° |
O13 | S11 | O14 | 107.7° | 123.1° |
HNP1 | NP2 | HNP2 | 109.5° | 120.0° |
C16 | C15 | C20 | 119.9° | 120.0° |
C15 | C16 | C17 | 122.0° | 120.1° |
C15 | C16 | H16C | 119.0° | 120.0° |
C15 | C20 | C19 | 118.5° | 119.9° |
C15 | C20 | F21 | 120.8° | 120.0° |
C17 | C16 | H16C | 119.0° | 119.9° |
C16 | C17 | C18 | 118.6° | 120.0° |
C16 | C17 | H17C | 120.7° | 120.0° |
C18 | C17 | H17C | 120.7° | 119.9° |
C17 | C18 | C19 | 121.3° | 120.0° |
C17 | C18 | H18C | 119.3° | 120.0° |
C19 | C18 | H18C | 119.3° | 120.0° |
C18 | C19 | C20 | 119.6° | 120.0° |
C18 | C19 | H19C | 120.2° | 120.0° |
C20 | C19 | H19C | 120.2° | 120.0° |
C19 | C20 | F21 | 120.7° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C02 | C01 | C06 | H01C | 180.0° | 179.6° |
C01 | C02 | C03 | H02C | 180.0° | 180.0° |
C01 | C02 | C03 | C04 | 0.1° | 0.0° |
C01 | C02 | C03 | S11 | 179.7° | 180.0° |
C02 | C01 | C06 | C05 | 0.0° | 0.1° |
C02 | C01 | C06 | C07 | 179.9° | 180.0° |
C06 | C01 | C02 | C03 | 0.1° | 0.0° |
C06 | C01 | C02 | H02C | 179.9° | 179.9° |
C01 | C06 | C05 | C04 | 0.1° | 0.1° |
C01 | C06 | C05 | C07 | 179.9° | 179.9° |
C01 | C06 | C05 | H05C | 179.8° | 179.9° |
C01 | C06 | C07 | O08 | 179.9° | 0.1° |
C01 | C06 | C07 | N09 | 0.3° | 179.9° |
H01C | C01 | C02 | C03 | 179.9° | 179.7° |
H01C | C01 | C02 | H02C | 0.1° | 0.3° |
H01C | C01 | C06 | C05 | 180.0° | 179.7° |
H01C | C01 | C06 | C07 | 0.1° | 0.4° |
C02 | C03 | C04 | S11 | 179.7° | 180.0° |
C02 | C03 | C04 | C05 | 0.1° | 0.1° |
C02 | C03 | C04 | H04C | 180.0° | 180.0° |
C02 | C03 | S11 | NP2 | 45.6° | 90.0° |
C02 | C03 | S11 | O13 | 169.1° | 156.4° |
C02 | C03 | S11 | O14 | 81.4° | 23.6° |
H02C | C02 | C03 | C04 | 179.9° | 179.9° |
H02C | C02 | C03 | S11 | 0.3° | 0.0° |
C03 | C04 | C05 | H04C | 180.0° | 179.9° |
C03 | C04 | C05 | C06 | 0.2° | 0.1° |
C03 | C04 | C05 | H05C | 179.8° | 179.9° |
C04 | C03 | S11 | NP2 | 134.6° | 90.0° |
C04 | C03 | S11 | O13 | 11.2° | 23.6° |
C04 | C03 | S11 | O14 | 98.4° | 156.4° |
S11 | C03 | C04 | C05 | 179.8° | 180.0° |
S11 | C03 | C04 | H04C | 0.2° | 0.0° |
C03 | S11 | NP2 | O13 | 112.1° | 113.6° |
C03 | S11 | NP2 | O14 | 117.3° | 113.5° |
C03 | S11 | O13 | O14 | 103.5° | 122.9° |
C03 | S11 | NP2 | HNP1 | 180.0° | 150.0° |
C03 | S11 | NP2 | HNP2 | 60.0° | 30.0° |
C04 | C05 | C06 | H05C | 180.0° | 179.9° |
C04 | C05 | C06 | C07 | 179.8° | 180.0° |
H04C | C04 | C05 | C06 | 179.9° | 179.9° |
H04C | C04 | C05 | H05C | 0.2° | 0.0° |
C05 | C06 | C07 | O08 | 0.2° | 180.0° |
C05 | C06 | C07 | N09 | 179.6° | 0.1° |
H05C | C05 | C06 | C07 | 0.3° | 0.0° |
C06 | C07 | O08 | N09 | 179.8° | 179.9° |
C06 | C07 | N09 | C10 | 179.4° | 179.9° |
C06 | C07 | N09 | H09N | 0.6° | 0.0° |
O08 | C07 | N09 | C10 | 0.4° | 0.0° |
O08 | C07 | N09 | H09N | 179.7° | 180.0° |
C07 | N09 | C10 | H09N | 180.0° | 180.0° |
C07 | N09 | C10 | C15 | 93.4° | 180.0° |
C07 | N09 | C10 | H101 | 145.6° | 60.0° |
C07 | N09 | C10 | H102 | 27.7° | 60.0° |
N09 | C10 | C15 | H101 | 121.0° | 120.0° |
N09 | C10 | C15 | H102 | 121.0° | 120.0° |
N09 | C10 | H101 | H102 | 116.8° | 119.9° |
N09 | C10 | C15 | C16 | 44.2° | 105.0° |
N09 | C10 | C15 | C20 | 135.6° | 75.3° |
H09N | N09 | C10 | C15 | 86.6° | 0.0° |
H09N | N09 | C10 | H101 | 34.4° | 120.0° |
H09N | N09 | C10 | H102 | 152.3° | 120.1° |
C15 | C10 | H101 | H102 | 116.8° | 120.1° |
C10 | C15 | C16 | C20 | 179.8° | 179.7° |
C10 | C15 | C16 | C17 | 179.9° | 180.0° |
C10 | C15 | C16 | H16C | 0.1° | 0.0° |
C10 | C15 | C20 | C19 | 179.9° | 179.8° |
C10 | C15 | C20 | F21 | 0.1° | 0.0° |
H101 | C10 | C15 | C16 | 165.3° | 15.0° |
H101 | C10 | C15 | C20 | 14.5° | 164.7° |
H102 | C10 | C15 | C16 | 76.8° | 135.0° |
H102 | C10 | C15 | C20 | 103.4° | 44.7° |
NP2 | S11 | O13 | O14 | 135.3° | 123.0° |
S11 | NP2 | HNP1 | HNP2 | 120.0° | 180.0° |
O13 | S11 | NP2 | HNP1 | 68.0° | 36.5° |
O13 | S11 | NP2 | HNP2 | 52.0° | 143.6° |
O14 | S11 | NP2 | HNP1 | 62.7° | 96.4° |
O14 | S11 | NP2 | HNP2 | 177.3° | 83.5° |
C15 | C16 | C17 | H16C | 180.0° | 180.0° |
C15 | C16 | C17 | C18 | 0.0° | 0.0° |
C15 | C16 | C17 | H17C | 180.0° | 180.0° |
C16 | C15 | C20 | C19 | 0.1° | 0.5° |
C16 | C15 | C20 | F21 | 179.9° | 179.7° |
C20 | C15 | C16 | C17 | 0.1° | 0.3° |
C20 | C15 | C16 | H16C | 179.9° | 179.7° |
C15 | C20 | C19 | C18 | 0.0° | 0.5° |
C15 | C20 | C19 | F21 | 180.0° | 179.8° |
C15 | C20 | C19 | H19C | 180.0° | 179.7° |
C16 | C17 | C18 | H17C | 180.0° | 180.0° |
C16 | C17 | C18 | C19 | 0.0° | 0.0° |
C16 | C17 | C18 | H18C | 180.0° | 180.0° |
H16C | C16 | C17 | C18 | 180.0° | 180.0° |
H16C | C16 | C17 | H17C | 0.0° | 0.0° |
C17 | C18 | C19 | H18C | 180.0° | 180.0° |
C17 | C18 | C19 | C20 | 0.0° | 0.2° |
C17 | C18 | C19 | H19C | 179.9° | 180.0° |
H17C | C17 | C18 | C19 | 180.0° | 180.0° |
H17C | C17 | C18 | H18C | 0.0° | 0.0° |
C18 | C19 | C20 | H19C | 180.0° | 179.8° |
C18 | C19 | C20 | F21 | 180.0° | 179.8° |
H18C | C18 | C19 | C20 | 180.0° | 179.8° |
H18C | C18 | C19 | H19C | 0.1° | 0.0° |
H19C | C19 | C20 | F21 | 0.0° | 0.1° |