F2B
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C01 | C02 | doub | 1.38Å | 1.41Å | Aromatic |
C01 | C06 | sing | 1.40Å | 1.40Å | Aromatic |
C01 | H01C | sing | 1.08Å | 1.10Å | |
C02 | C03 | sing | 1.38Å | 1.42Å | Aromatic |
C02 | H02C | sing | 1.08Å | 1.10Å | |
C03 | C04 | doub | 1.38Å | 1.41Å | Aromatic |
C03 | S11 | sing | 1.76Å | 1.83Å | |
C04 | C05 | sing | 1.38Å | 1.41Å | Aromatic |
C04 | H04C | sing | 1.08Å | 1.10Å | |
C05 | C06 | doub | 1.39Å | 1.37Å | Aromatic |
C05 | H05C | sing | 1.08Å | 1.10Å | |
C06 | C07 | sing | 1.48Å | 1.51Å | |
C07 | O08 | doub | 1.22Å | 1.21Å | |
C07 | N09 | sing | 1.35Å | 1.40Å | |
N09 | C10 | sing | 1.47Å | 1.47Å | |
N09 | H09N | sing | 0.97Å | 1.02Å | |
C10 | C15 | sing | 1.51Å | 1.43Å | |
C10 | H101 | sing | 1.09Å | 1.12Å | |
C10 | H102 | sing | 1.09Å | 1.12Å | |
S11 | NP2 | sing | 1.66Å | 1.54Å | |
S11 | O13 | doub | 1.42Å | 1.53Å | |
S11 | O14 | doub | 1.42Å | 1.48Å | |
NP2 | HNP1 | sing | 0.97Å | 1.02Å | |
NP2 | HNP2 | sing | 0.97Å | 1.02Å | |
C15 | C16 | doub | 1.38Å | 1.42Å | Aromatic |
C15 | C20 | sing | 1.38Å | 1.43Å | Aromatic |
C16 | C17 | sing | 1.38Å | 1.42Å | Aromatic |
C16 | H16C | sing | 1.08Å | 1.10Å | |
C17 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
C17 | H17C | sing | 1.08Å | 1.10Å | |
C18 | C19 | sing | 1.38Å | 1.44Å | Aromatic |
C18 | H18C | sing | 1.08Å | 1.10Å | |
C19 | C20 | doub | 1.39Å | 1.44Å | Aromatic |
C19 | F21 | sing | 1.35Å | 1.34Å | |
C20 | F22 | 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 | 119.2° | 120.1° |
C01 | C02 | C03 | 118.5° | 120.2° |
C01 | C02 | H02C | 120.6° | 119.9° |
C06 | C01 | H01C | 118.1° | 120.1° |
C01 | C06 | C05 | 118.8° | 119.7° |
C01 | C06 | C07 | 120.3° | 120.1° |
C03 | C02 | H02C | 121.0° | 119.9° |
C02 | C03 | C04 | 117.9° | 120.3° |
C02 | C03 | S11 | 116.7° | 119.9° |
C04 | C03 | S11 | 125.4° | 119.8° |
C03 | C04 | C05 | 122.1° | 120.1° |
C03 | C04 | H04C | 119.1° | 119.9° |
C03 | S11 | NP2 | 112.0° | 107.4° |
C03 | S11 | O13 | 97.5° | 105.8° |
C03 | S11 | O14 | 102.3° | 105.8° |
C05 | C04 | H04C | 118.9° | 119.9° |
C04 | C05 | C06 | 120.2° | 119.9° |
C04 | C05 | H05C | 121.2° | 120.0° |
C06 | C05 | H05C | 118.6° | 120.1° |
C05 | C06 | C07 | 121.0° | 120.2° |
C06 | C07 | O08 | 118.2° | 120.0° |
C06 | C07 | N09 | 120.5° | 120.0° |
O08 | C07 | N09 | 121.3° | 120.0° |
C07 | N09 | C10 | 128.6° | 120.0° |
C07 | N09 | H09N | 112.5° | 120.0° |
C10 | N09 | H09N | 118.9° | 120.0° |
N09 | C10 | C15 | 118.4° | 109.5° |
N09 | C10 | H101 | 109.0° | 109.5° |
N09 | C10 | H102 | 109.0° | 109.4° |
C15 | C10 | H101 | 109.0° | 109.5° |
C15 | C10 | H102 | 109.0° | 109.5° |
C10 | C15 | C16 | 118.3° | 120.0° |
C10 | C15 | C20 | 122.1° | 120.0° |
H101 | C10 | H102 | 101.0° | 109.5° |
NP2 | S11 | O13 | 119.2° | 105.7° |
NP2 | S11 | O14 | 116.4° | 105.8° |
S11 | NP2 | HNP1 | 112.1° | 120.0° |
S11 | NP2 | HNP2 | 111.3° | 120.0° |
O13 | S11 | O14 | 106.5° | 125.4° |
HNP1 | NP2 | HNP2 | 111.2° | 120.0° |
C16 | C15 | C20 | 119.6° | 120.0° |
C15 | C16 | C17 | 122.4° | 120.1° |
C15 | C16 | H16C | 118.6° | 120.0° |
C15 | C20 | C19 | 119.1° | 120.0° |
C15 | C20 | F22 | 121.1° | 120.0° |
C17 | C16 | H16C | 119.0° | 119.9° |
C16 | C17 | C18 | 117.8° | 120.0° |
C16 | C17 | H17C | 121.4° | 120.0° |
C18 | C17 | H17C | 120.7° | 119.9° |
C17 | C18 | C19 | 121.7° | 120.0° |
C17 | C18 | H18C | 118.3° | 120.0° |
C19 | C18 | H18C | 120.0° | 120.0° |
C18 | C19 | C20 | 119.4° | 119.9° |
C18 | C19 | F21 | 119.8° | 120.0° |
C20 | C19 | F21 | 120.8° | 120.0° |
C19 | C20 | F22 | 119.8° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C02 | C01 | C06 | H01C | 179.9° | 180.0° |
C01 | C02 | C03 | H02C | 180.0° | 180.0° |
C01 | C02 | C03 | C04 | 0.1° | 0.3° |
C01 | C02 | C03 | S11 | 180.0° | 180.0° |
C02 | C01 | C06 | C05 | 0.1° | 0.0° |
C02 | C01 | C06 | C07 | 179.9° | 180.0° |
C06 | C01 | C02 | C03 | 0.2° | 0.0° |
C06 | C01 | C02 | H02C | 179.8° | 180.0° |
C01 | C06 | C05 | C04 | 0.2° | 0.3° |
C01 | C06 | C05 | C07 | 179.9° | 180.0° |
C01 | C06 | C05 | H05C | 179.8° | 180.0° |
C01 | C06 | C07 | O08 | 179.3° | 0.0° |
C01 | C06 | C07 | N09 | 0.9° | 179.9° |
H01C | C01 | C02 | C03 | 179.8° | 180.0° |
H01C | C01 | C02 | H02C | 0.2° | 0.0° |
H01C | C01 | C06 | C05 | 180.0° | 180.0° |
H01C | C01 | C06 | C07 | 0.1° | 0.0° |
C02 | C03 | C04 | S11 | 179.9° | 179.6° |
C02 | C03 | C04 | C05 | 0.1° | 0.6° |
C02 | C03 | C04 | H04C | 179.9° | 180.0° |
C02 | C03 | S11 | NP2 | 44.1° | 90.0° |
C02 | C03 | S11 | O13 | 169.9° | 22.5° |
C02 | C03 | S11 | O14 | 81.3° | 157.4° |
H02C | C02 | C03 | C04 | 179.8° | 179.7° |
H02C | C02 | C03 | S11 | 0.0° | 0.1° |
C03 | C04 | C05 | H04C | 180.0° | 179.4° |
C03 | C04 | C05 | C06 | 0.2° | 0.6° |
C03 | C04 | C05 | H05C | 179.7° | 179.7° |
C04 | C03 | S11 | NP2 | 135.7° | 90.3° |
C04 | C03 | S11 | O13 | 10.0° | 157.1° |
C04 | C03 | S11 | O14 | 98.9° | 22.3° |
S11 | C03 | C04 | C05 | 179.8° | 179.8° |
S11 | C03 | C04 | H04C | 0.2° | 0.4° |
C03 | S11 | NP2 | O13 | 112.9° | 112.6° |
C03 | S11 | NP2 | O14 | 117.3° | 112.6° |
C03 | S11 | O13 | O14 | 105.3° | 123.2° |
C03 | S11 | NP2 | HNP1 | 180.0° | 180.0° |
C03 | S11 | NP2 | HNP2 | 54.7° | 0.3° |
C04 | C05 | C06 | H05C | 180.0° | 179.7° |
C04 | C05 | C06 | C07 | 179.9° | 179.8° |
H04C | C04 | C05 | C06 | 179.8° | 180.0° |
H04C | C04 | C05 | H05C | 0.3° | 0.3° |
C05 | C06 | C07 | O08 | 0.6° | 180.0° |
C05 | C06 | C07 | N09 | 179.2° | 0.1° |
H05C | C05 | C06 | C07 | 0.1° | 0.1° |
C06 | C07 | O08 | N09 | 179.8° | 179.9° |
C06 | C07 | N09 | C10 | 179.3° | 180.0° |
C06 | C07 | N09 | H09N | 0.7° | 0.1° |
O08 | C07 | N09 | C10 | 0.4° | 0.1° |
O08 | C07 | N09 | H09N | 179.5° | 180.0° |
C07 | N09 | C10 | H09N | 180.0° | 179.9° |
C07 | N09 | C10 | C15 | 73.7° | 180.0° |
C07 | N09 | C10 | H101 | 161.0° | 59.9° |
C07 | N09 | C10 | H102 | 51.6° | 60.1° |
N09 | C10 | C15 | H101 | 125.3° | 120.0° |
N09 | C10 | C15 | H102 | 125.3° | 120.0° |
N09 | C10 | H101 | H102 | 114.7° | 120.0° |
N09 | C10 | C15 | C16 | 29.3° | 120.1° |
N09 | C10 | C15 | C20 | 150.5° | 60.2° |
H09N | N09 | C10 | C15 | 106.3° | 0.1° |
H09N | N09 | C10 | H101 | 19.0° | 120.0° |
H09N | N09 | C10 | H102 | 128.4° | 120.0° |
C15 | C10 | H101 | H102 | 114.7° | 120.0° |
C10 | C15 | C16 | C20 | 179.7° | 179.7° |
C10 | C15 | C16 | C17 | 179.8° | 179.9° |
C10 | C15 | C16 | H16C | 0.3° | 0.0° |
C10 | C15 | C20 | C19 | 179.7° | 179.7° |
C10 | C15 | C20 | F22 | 0.2° | 0.2° |
H101 | C10 | C15 | C16 | 96.0° | 0.0° |
H101 | C10 | C15 | C20 | 84.3° | 179.7° |
H102 | C10 | C15 | C16 | 154.6° | 120.0° |
H102 | C10 | C15 | C20 | 25.2° | 59.7° |
NP2 | S11 | O13 | O14 | 134.2° | 123.1° |
S11 | NP2 | HNP1 | HNP2 | 125.3° | 179.7° |
O13 | S11 | NP2 | HNP1 | 67.2° | 67.4° |
O13 | S11 | NP2 | HNP2 | 167.6° | 112.3° |
O14 | S11 | NP2 | HNP1 | 62.7° | 67.4° |
O14 | S11 | NP2 | HNP2 | 62.6° | 112.9° |
C15 | C16 | C17 | H16C | 180.0° | 179.9° |
C15 | C16 | C17 | C18 | 0.0° | 0.1° |
C15 | C16 | C17 | H17C | 180.0° | 179.9° |
C16 | C15 | C20 | C19 | 0.0° | 0.5° |
C16 | C15 | C20 | F22 | 180.0° | 179.9° |
C20 | C15 | C16 | C17 | 0.0° | 0.3° |
C20 | C15 | C16 | H16C | 180.0° | 179.8° |
C15 | C20 | C19 | C18 | 0.1° | 0.5° |
C15 | C20 | C19 | F22 | 180.0° | 179.6° |
C15 | C20 | C19 | F21 | 180.0° | 179.7° |
C16 | C17 | C18 | H17C | 180.0° | 179.9° |
C16 | C17 | C18 | C19 | 0.1° | 0.1° |
C16 | C17 | C18 | H18C | 179.9° | 179.9° |
H16C | C16 | C17 | C18 | 180.0° | 180.0° |
H16C | C16 | C17 | H17C | 0.0° | 0.1° |
C17 | C18 | C19 | H18C | 180.0° | 180.0° |
C17 | C18 | C19 | C20 | 0.1° | 0.3° |
C17 | C18 | C19 | F21 | 180.0° | 180.0° |
H17C | C17 | C18 | C19 | 179.9° | 180.0° |
H17C | C17 | C18 | H18C | 0.1° | 0.0° |
C18 | C19 | C20 | F21 | 179.9° | 179.8° |
C18 | C19 | C20 | F22 | 180.0° | 179.9° |
H18C | C18 | C19 | C20 | 179.8° | 179.7° |
H18C | C18 | C19 | F21 | 0.1° | 0.0° |
F21 | C19 | C20 | F22 | 0.1° | 0.2° |