FS9
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
F18 | C15 | sing | 1.40Å | 1.34Å | |
F17 | C15 | sing | 1.40Å | 1.34Å | |
C15 | C14 | sing | 1.51Å | 1.49Å | |
C15 | F16 | sing | 1.40Å | 1.34Å | |
C14 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
C13 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
C20 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
O10 | C09 | doub | 1.21Å | 1.22Å | |
C12 | C21 | sing | 1.39Å | 1.40Å | Aromatic |
C12 | N11 | sing | 1.40Å | 1.44Å | |
C09 | N11 | sing | 1.35Å | 1.42Å | |
C09 | C08 | sing | 1.51Å | 1.51Å | |
C07 | C08 | sing | 1.53Å | 1.52Å | |
C07 | C06 | sing | 1.53Å | 1.51Å | |
C08 | C22 | sing | 1.53Å | 1.57Å | |
C06 | N05 | sing | 1.47Å | 1.43Å | |
N25 | C26 | doub | 1.30Å | 1.34Å | Aromatic |
N25 | C24 | sing | 1.35Å | 1.41Å | Aromatic |
C26 | N27 | sing | 1.36Å | 1.41Å | Aromatic |
C22 | C23 | sing | 1.53Å | 1.55Å | |
N05 | C23 | sing | 1.47Å | 1.46Å | |
N05 | C04 | sing | 1.38Å | 1.39Å | |
C24 | C04 | doub | 1.41Å | 1.42Å | Aromatic |
C24 | C28 | sing | 1.41Å | 1.41Å | Aromatic |
N27 | C28 | sing | 1.37Å | 1.38Å | Aromatic |
C04 | N03 | sing | 1.33Å | 1.36Å | Aromatic |
C28 | N01 | doub | 1.33Å | 1.36Å | Aromatic |
N03 | C02 | doub | 1.32Å | 1.36Å | Aromatic |
N01 | C02 | sing | 1.32Å | 1.34Å | Aromatic |
C02 | H1 | sing | 1.08Å | 1.08Å | |
C06 | H2 | sing | 1.09Å | 1.10Å | |
C06 | H3 | sing | 1.09Å | 1.10Å | |
C07 | H4 | sing | 1.09Å | 1.10Å | |
C07 | H5 | sing | 1.09Å | 1.10Å | |
C08 | H6 | sing | 1.09Å | 1.10Å | |
N11 | H7 | sing | 0.97Å | 1.00Å | |
C13 | H8 | sing | 1.08Å | 1.08Å | |
C19 | H9 | sing | 1.08Å | 1.08Å | |
C20 | H10 | sing | 1.08Å | 1.08Å | |
C21 | H11 | sing | 1.08Å | 1.08Å | |
C22 | H12 | sing | 1.09Å | 1.10Å | |
C22 | H13 | sing | 1.09Å | 1.10Å | |
C23 | H14 | sing | 1.09Å | 1.10Å | |
C23 | H15 | sing | 1.09Å | 1.10Å | |
C26 | H17 | sing | 1.08Å | 1.08Å | |
N27 | H18 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
F18 | C15 | F17 | 105.4° | 109.4° |
F18 | C15 | C14 | 113.6° | 109.5° |
F18 | C15 | F16 | 104.5° | 109.5° |
F17 | C15 | C14 | 115.8° | 109.4° |
F17 | C15 | F16 | 104.3° | 109.5° |
C14 | C15 | F16 | 112.2° | 109.5° |
C15 | C14 | C19 | 119.3° | 119.9° |
C15 | C14 | C13 | 118.2° | 120.0° |
C19 | C14 | C13 | 122.4° | 120.1° |
C14 | C19 | C20 | 117.9° | 120.1° |
C14 | C19 | H9 | 121.0° | 119.9° |
C14 | C13 | C12 | 119.9° | 119.9° |
C14 | C13 | H8 | 120.1° | 120.0° |
C19 | C20 | C21 | 120.9° | 120.1° |
C20 | C19 | H9 | 121.1° | 120.0° |
C19 | C20 | H10 | 119.5° | 119.9° |
C13 | C12 | C21 | 117.8° | 119.9° |
C13 | C12 | N11 | 122.2° | 120.1° |
C12 | C13 | H8 | 120.1° | 120.0° |
C20 | C21 | C12 | 121.2° | 119.9° |
C21 | C20 | H10 | 119.6° | 120.0° |
C20 | C21 | H11 | 119.4° | 120.0° |
O10 | C09 | N11 | 122.3° | 120.0° |
O10 | C09 | C08 | 119.4° | 120.1° |
C21 | C12 | N11 | 120.0° | 120.0° |
C12 | C21 | H11 | 119.4° | 120.1° |
C12 | N11 | C09 | 127.0° | 120.0° |
C12 | N11 | H7 | 116.5° | 120.0° |
N11 | C09 | C08 | 118.3° | 120.0° |
C09 | N11 | H7 | 116.5° | 120.0° |
C09 | C08 | C07 | 113.3° | 109.5° |
C09 | C08 | C22 | 110.1° | 109.5° |
C09 | C08 | H6 | 107.6° | 109.6° |
C08 | C07 | C06 | 113.9° | 109.3° |
C07 | C08 | C22 | 111.3° | 109.2° |
C08 | C07 | H4 | 108.4° | 109.5° |
C08 | C07 | H5 | 108.3° | 109.5° |
C07 | C08 | H6 | 107.5° | 109.5° |
C07 | C06 | N05 | 111.1° | 109.6° |
C07 | C06 | H2 | 109.0° | 109.4° |
C07 | C06 | H3 | 109.1° | 109.5° |
C06 | C07 | H4 | 108.4° | 109.5° |
C06 | C07 | H5 | 108.4° | 109.5° |
C08 | C22 | C23 | 116.6° | 109.3° |
C22 | C08 | H6 | 106.9° | 109.5° |
C08 | C22 | H12 | 107.7° | 109.5° |
C08 | C22 | H13 | 107.7° | 109.5° |
C06 | N05 | C23 | 114.5° | 111.2° |
C06 | N05 | C04 | 126.3° | 111.0° |
N05 | C06 | H2 | 109.1° | 109.4° |
N05 | C06 | H3 | 109.0° | 109.5° |
C26 | N25 | C24 | 104.5° | 109.5° |
N25 | C26 | N27 | 112.8° | 109.9° |
N25 | C26 | H17 | 123.6° | 125.0° |
N25 | C24 | C04 | 134.0° | 134.7° |
N25 | C24 | C28 | 109.8° | 107.1° |
C26 | N27 | C28 | 105.8° | 107.5° |
N27 | C26 | H17 | 123.6° | 125.0° |
C26 | N27 | H18 | 127.1° | 126.2° |
C22 | C23 | N05 | 114.7° | 109.5° |
C23 | C22 | H12 | 107.7° | 109.5° |
C23 | C22 | H13 | 107.6° | 109.5° |
C22 | C23 | H14 | 108.2° | 109.5° |
C22 | C23 | H15 | 108.2° | 109.5° |
C23 | N05 | C04 | 119.2° | 111.0° |
N05 | C23 | H14 | 108.2° | 109.4° |
N05 | C23 | H15 | 108.2° | 109.4° |
N05 | C04 | C24 | 123.1° | 120.8° |
N05 | C04 | N03 | 117.4° | 120.8° |
C04 | C24 | C28 | 116.2° | 118.1° |
C24 | C04 | N03 | 119.5° | 118.5° |
C24 | C28 | N27 | 107.1° | 106.0° |
C24 | C28 | N01 | 125.8° | 119.1° |
N27 | C28 | N01 | 127.1° | 135.0° |
C28 | N27 | H18 | 127.1° | 126.3° |
C04 | N03 | C02 | 118.0° | 121.2° |
C28 | N01 | C02 | 111.8° | 120.7° |
N03 | C02 | N01 | 128.7° | 122.5° |
N03 | C02 | H1 | 115.6° | 118.8° |
N01 | C02 | H1 | 115.6° | 118.8° |
H2 | C06 | H3 | 109.5° | 109.4° |
H4 | C07 | H5 | 109.5° | 109.5° |
H12 | C22 | H13 | 109.5° | 109.6° |
H14 | C23 | H15 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
F18 | C15 | F17 | C14 | 126.4° | 120.0° |
F18 | C15 | F17 | F16 | 109.7° | 120.0° |
F18 | C15 | C14 | F16 | 118.2° | 120.1° |
F18 | C15 | C14 | C19 | 127.9° | 120.0° |
F18 | C15 | C14 | C13 | 51.7° | 59.9° |
F17 | C15 | C14 | F16 | 119.6° | 120.0° |
F17 | C15 | C14 | C19 | 5.7° | 120.0° |
F17 | C15 | C14 | C13 | 173.9° | 60.0° |
C15 | C14 | C19 | C13 | 179.6° | 179.9° |
C15 | C14 | C19 | C20 | 179.8° | 180.0° |
C15 | C14 | C13 | C12 | 179.7° | 180.0° |
C15 | C14 | C13 | H8 | 0.3° | 0.0° |
C15 | C14 | C19 | H9 | 0.2° | 0.0° |
F16 | C15 | C14 | C19 | 114.0° | 0.0° |
F16 | C15 | C14 | C13 | 66.4° | 180.0° |
C14 | C19 | C20 | H9 | 180.0° | 180.0° |
C19 | C14 | C13 | C12 | 0.7° | 0.0° |
C14 | C19 | C20 | C21 | 0.0° | 0.1° |
C19 | C14 | C13 | H8 | 179.3° | 180.0° |
C14 | C19 | C20 | H10 | 180.0° | 180.0° |
C13 | C14 | C19 | C20 | 0.6° | 0.1° |
C14 | C13 | C12 | H8 | 180.0° | 180.0° |
C14 | C13 | C12 | C21 | 0.3° | 0.0° |
C14 | C13 | C12 | N11 | 179.0° | 179.8° |
C13 | C14 | C19 | H9 | 179.4° | 180.0° |
C19 | C20 | C21 | H10 | 180.0° | 180.0° |
C19 | C20 | C21 | C12 | 0.4° | 0.0° |
C19 | C20 | C21 | H11 | 179.6° | 179.7° |
C13 | C12 | C21 | C20 | 0.3° | 0.0° |
C13 | C12 | C21 | N11 | 179.3° | 179.8° |
C13 | C12 | N11 | C09 | 9.5° | 35.3° |
C13 | C12 | N11 | H7 | 170.5° | 144.6° |
C13 | C12 | C21 | H11 | 179.7° | 179.7° |
C20 | C21 | C12 | H11 | 180.0° | 179.7° |
C20 | C21 | C12 | N11 | 179.6° | 179.8° |
C21 | C20 | C19 | H9 | 180.0° | 180.0° |
O10 | C09 | N11 | C12 | 1.0° | 4.6° |
O10 | C09 | N11 | C08 | 179.5° | 180.0° |
O10 | C09 | C08 | C07 | 10.5° | 0.0° |
O10 | C09 | C08 | C22 | 114.8° | 119.7° |
O10 | C09 | C08 | H6 | 129.1° | 120.2° |
O10 | C09 | N11 | H7 | 179.1° | 175.3° |
C21 | C12 | N11 | C09 | 171.2° | 145.0° |
C21 | C12 | N11 | H7 | 8.8° | 35.2° |
C21 | C12 | C13 | H8 | 179.8° | 180.0° |
C12 | C21 | C20 | H10 | 179.6° | 180.0° |
C12 | N11 | C09 | H7 | 180.0° | 179.9° |
C12 | N11 | C09 | C08 | 179.5° | 175.4° |
N11 | C12 | C13 | H8 | 1.0° | 0.2° |
N11 | C12 | C21 | H11 | 0.4° | 0.1° |
N11 | C09 | C08 | C07 | 169.0° | 180.0° |
N11 | C09 | C08 | C22 | 65.7° | 60.3° |
N11 | C09 | C08 | H6 | 50.4° | 59.8° |
C09 | C08 | C07 | C22 | 124.7° | 119.9° |
C09 | C08 | C07 | H6 | 118.7° | 120.2° |
C09 | C08 | C07 | C06 | 169.2° | 177.5° |
C09 | C08 | C22 | H6 | 116.5° | 120.2° |
C09 | C08 | C22 | C23 | 158.8° | 177.6° |
C09 | C08 | C07 | H4 | 48.5° | 62.5° |
C09 | C08 | C07 | H5 | 70.1° | 57.6° |
C08 | C09 | N11 | H7 | 0.4° | 4.7° |
C09 | C08 | C22 | H12 | 80.2° | 62.5° |
C09 | C08 | C22 | H13 | 37.8° | 57.6° |
C08 | C07 | C06 | H4 | 120.7° | 120.0° |
C08 | C07 | C06 | H5 | 120.7° | 119.9° |
C07 | C08 | C22 | H6 | 117.0° | 119.9° |
C08 | C07 | C06 | N05 | 59.1° | 59.1° |
C07 | C08 | C22 | C23 | 32.3° | 57.7° |
C08 | C07 | C06 | H2 | 179.3° | 60.8° |
C08 | C07 | C06 | H3 | 61.2° | 179.2° |
C08 | C07 | H4 | H5 | 118.0° | 120.1° |
C07 | C08 | C22 | H12 | 153.4° | 177.6° |
C07 | C08 | C22 | H13 | 88.7° | 62.3° |
C06 | C07 | C08 | C22 | 44.5° | 57.6° |
C07 | C06 | N05 | H2 | 120.2° | 120.0° |
C07 | C06 | N05 | H3 | 120.3° | 120.1° |
C07 | C06 | N05 | C23 | 59.6° | 61.7° |
C07 | C06 | N05 | C04 | 119.0° | 174.2° |
C07 | C06 | H2 | H3 | 119.3° | 120.0° |
C06 | C07 | H4 | H5 | 118.0° | 120.1° |
C06 | C07 | C08 | H6 | 72.1° | 62.2° |
C08 | C22 | C23 | H12 | 121.0° | 119.9° |
C08 | C22 | C23 | H13 | 121.0° | 119.9° |
C08 | C22 | C23 | N05 | 33.4° | 59.2° |
C22 | C08 | C07 | H4 | 76.1° | 177.6° |
C22 | C08 | C07 | H5 | 165.2° | 62.3° |
C08 | C22 | H12 | H13 | 116.8° | 120.1° |
C08 | C22 | C23 | H14 | 87.3° | 179.2° |
C08 | C22 | C23 | H15 | 154.2° | 60.8° |
C06 | N05 | C23 | C22 | 47.1° | 61.7° |
C06 | N05 | C23 | C04 | 178.7° | 124.1° |
C06 | N05 | C04 | C24 | 26.0° | 55.8° |
C06 | N05 | C04 | N03 | 154.3° | 124.2° |
N05 | C06 | H2 | H3 | 119.2° | 120.0° |
N05 | C06 | C07 | H4 | 61.6° | 179.1° |
N05 | C06 | C07 | H5 | 179.7° | 60.8° |
C06 | N05 | C23 | H14 | 73.6° | 178.3° |
C06 | N05 | C23 | H15 | 167.9° | 58.4° |
N25 | C26 | N27 | H17 | 180.0° | 180.0° |
C26 | N25 | C24 | C04 | 179.9° | 180.0° |
C26 | N25 | C24 | C28 | 0.3° | 0.0° |
N25 | C26 | N27 | C28 | 0.6° | 0.0° |
N25 | C26 | N27 | H18 | 179.4° | 180.0° |
C24 | N25 | C26 | N27 | 0.6° | 0.0° |
N25 | C24 | C04 | N05 | 0.2° | 0.1° |
N25 | C24 | C04 | C28 | 179.6° | 179.9° |
N25 | C24 | C28 | N27 | 0.1° | 0.0° |
N25 | C24 | C04 | N03 | 179.5° | 179.9° |
N25 | C24 | C28 | N01 | 179.5° | 180.0° |
C24 | N25 | C26 | H17 | 179.4° | 180.0° |
C26 | N27 | C28 | C24 | 0.4° | 0.0° |
C26 | N27 | C28 | H18 | 180.0° | 179.9° |
C26 | N27 | C28 | N01 | 179.9° | 180.0° |
C22 | C23 | N05 | H14 | 120.8° | 120.0° |
C22 | C23 | N05 | H15 | 120.8° | 120.1° |
C22 | C23 | N05 | C04 | 131.6° | 174.1° |
C23 | C22 | C08 | H6 | 84.7° | 62.3° |
C23 | C22 | H12 | H13 | 116.8° | 120.1° |
C22 | C23 | H14 | H15 | 117.6° | 120.0° |
C23 | N05 | C04 | C24 | 152.6° | 180.0° |
C23 | N05 | C04 | N03 | 27.2° | 0.0° |
C23 | N05 | C06 | H2 | 179.8° | 58.3° |
C23 | N05 | C06 | H3 | 60.7° | 178.3° |
N05 | C23 | C22 | H12 | 154.4° | 179.1° |
N05 | C23 | C22 | H13 | 87.6° | 60.7° |
N05 | C23 | H14 | H15 | 117.6° | 119.9° |
N05 | C04 | C24 | N03 | 179.7° | 180.0° |
N05 | C04 | C24 | C28 | 179.8° | 180.0° |
N05 | C04 | N03 | C02 | 179.7° | 180.0° |
C04 | N05 | C06 | H2 | 1.2° | 65.8° |
C04 | N05 | C06 | H3 | 120.7° | 54.1° |
C04 | N05 | C23 | H14 | 107.6° | 54.1° |
C04 | N05 | C23 | H15 | 10.8° | 65.8° |
C04 | C24 | C28 | N27 | 179.6° | 179.9° |
C04 | C24 | C28 | N01 | 0.1° | 0.0° |
C24 | C04 | N03 | C02 | 0.5° | 0.0° |
C24 | C28 | N27 | N01 | 179.5° | 179.9° |
C28 | C24 | C04 | N03 | 0.1° | 0.0° |
C24 | C28 | N01 | C02 | 0.7° | 0.0° |
C24 | C28 | N27 | H18 | 179.6° | 180.0° |
N27 | C28 | N01 | C02 | 179.9° | 179.9° |
C28 | N27 | C26 | H17 | 179.4° | 180.0° |
C04 | N03 | C02 | N01 | 1.3° | 0.0° |
C04 | N03 | C02 | H1 | 178.8° | 180.0° |
C28 | N01 | C02 | N03 | 1.3° | 0.0° |
C28 | N01 | C02 | H1 | 178.8° | 180.0° |
N01 | C28 | N27 | H18 | 0.1° | 0.1° |
N03 | C02 | N01 | H1 | 180.0° | 180.0° |
H2 | C06 | C07 | H4 | 58.7° | 59.1° |
H2 | C06 | C07 | H5 | 60.0° | 179.2° |
H3 | C06 | C07 | H4 | 178.2° | 60.8° |
H3 | C06 | C07 | H5 | 59.5° | 59.3° |
H4 | C07 | C08 | H6 | 167.2° | 57.7° |
H5 | C07 | C08 | H6 | 48.5° | 177.8° |
H6 | C08 | C22 | H12 | 36.3° | 57.7° |
H6 | C08 | C22 | H13 | 154.3° | 177.8° |
H9 | C19 | C20 | H10 | 0.0° | 0.0° |
H10 | C20 | C21 | H11 | 0.4° | 0.3° |
H12 | C22 | C23 | H14 | 33.7° | 60.9° |
H12 | C22 | C23 | H15 | 84.8° | 59.1° |
H13 | C22 | C23 | H14 | 151.6° | 59.2° |
H13 | C22 | C23 | H15 | 33.2° | 179.2° |
H17 | C26 | N27 | H18 | 0.6° | 0.1° |