HW7
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
F23 | C23 | sing | 1.35Å | 1.30Å | |
C23 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
C23 | C24 | sing | 1.38Å | 1.41Å | Aromatic |
C22 | C21 | sing | 1.39Å | 1.38Å | Aromatic |
C24 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
C21 | O14 | sing | 1.36Å | 1.37Å | |
C21 | C26 | doub | 1.39Å | 1.39Å | Aromatic |
C11 | C12 | sing | 1.53Å | 1.51Å | |
C11 | C10 | sing | 1.53Å | 1.50Å | |
O14 | C13 | sing | 1.43Å | 1.41Å | |
C25 | C26 | sing | 1.38Å | 1.41Å | Aromatic |
C25 | CL2 | sing | 1.74Å | 1.82Å | |
C13 | C12 | sing | 1.53Å | 1.52Å | |
C10 | O09 | sing | 1.43Å | 1.42Å | |
O09 | C3' | sing | 1.43Å | 1.44Å | |
C08 | C06 | sing | 1.51Å | 1.52Å | |
C08 | C4' | sing | 1.53Å | 1.54Å | |
C06 | N01 | doub | 1.32Å | 1.37Å | Aromatic |
C06 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
N01 | C02 | sing | 1.32Å | 1.37Å | Aromatic |
C3' | C4' | sing | 1.54Å | 1.52Å | |
C3' | C2' | sing | 1.54Å | 1.53Å | |
C4' | C5' | sing | 1.54Å | 1.54Å | |
C05 | C04 | doub | 1.39Å | 1.41Å | Aromatic |
N02 | C02 | sing | 1.39Å | 1.38Å | |
C02 | C03 | doub | 1.39Å | 1.42Å | Aromatic |
C04 | C03 | sing | 1.38Å | 1.41Å | Aromatic |
C04 | C07 | sing | 1.51Å | 1.54Å | |
C2' | N1' | sing | 1.49Å | 1.45Å | |
C5' | N1' | sing | 1.49Å | 1.47Å | |
C24 | H1 | sing | 1.08Å | 1.08Å | |
C22 | H2 | sing | 1.08Å | 1.08Å | |
C26 | H3 | sing | 1.08Å | 1.08Å | |
C13 | H4 | sing | 1.09Å | 1.10Å | |
C13 | H5 | sing | 1.09Å | 1.10Å | |
C12 | H6 | sing | 1.09Å | 1.10Å | |
C12 | H7 | sing | 1.09Å | 1.10Å | |
C11 | H8 | sing | 1.09Å | 1.10Å | |
C11 | H9 | sing | 1.09Å | 1.10Å | |
C10 | H10 | sing | 1.09Å | 1.10Å | |
C10 | H11 | sing | 1.09Å | 1.10Å | |
C3' | H12 | sing | 1.09Å | 1.10Å | |
C2' | H13 | sing | 1.09Å | 1.10Å | |
C2' | H14 | sing | 1.09Å | 1.10Å | |
C4' | H15 | sing | 1.09Å | 1.10Å | |
C5' | H16 | sing | 1.09Å | 1.10Å | |
C5' | H17 | sing | 1.09Å | 1.10Å | |
N1' | H18 | sing | 1.01Å | 1.00Å | |
C08 | H20 | sing | 1.09Å | 1.10Å | |
C08 | H21 | sing | 1.09Å | 1.10Å | |
C05 | H22 | sing | 1.08Å | 1.08Å | |
C07 | H23 | sing | 1.09Å | 1.10Å | |
C07 | H24 | sing | 1.09Å | 1.10Å | |
C07 | H25 | sing | 1.09Å | 1.10Å | |
C03 | H26 | sing | 1.08Å | 1.08Å | |
N02 | H27 | sing | 0.97Å | 1.00Å | |
N02 | H28 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
F23 | C23 | C22 | 113.1° | 120.0° |
F23 | C23 | C24 | 121.9° | 120.0° |
C22 | C23 | C24 | 125.0° | 120.0° |
C23 | C22 | C21 | 116.8° | 119.9° |
C23 | C22 | H2 | 121.6° | 120.0° |
C23 | C24 | C25 | 116.8° | 120.1° |
C23 | C24 | H1 | 121.6° | 120.0° |
C22 | C21 | O14 | 120.2° | 120.0° |
C22 | C21 | C26 | 120.5° | 120.0° |
C21 | C22 | H2 | 121.6° | 120.0° |
C24 | C25 | C26 | 118.9° | 120.1° |
C24 | C25 | CL2 | 125.5° | 119.9° |
C25 | C24 | H1 | 121.6° | 120.0° |
O14 | C21 | C26 | 119.3° | 120.0° |
C21 | O14 | C13 | 119.4° | 117.0° |
C21 | C26 | C25 | 121.9° | 120.0° |
C21 | C26 | H3 | 119.0° | 120.0° |
C12 | C11 | C10 | 105.3° | 109.5° |
C11 | C12 | C13 | 106.0° | 109.4° |
C11 | C12 | H6 | 110.4° | 109.5° |
C11 | C12 | H7 | 110.3° | 109.5° |
C12 | C11 | H8 | 110.5° | 109.5° |
C12 | C11 | H9 | 110.5° | 109.5° |
C11 | C10 | O09 | 102.1° | 109.5° |
C10 | C11 | H8 | 110.5° | 109.4° |
C10 | C11 | H9 | 110.5° | 109.5° |
C11 | C10 | H10 | 111.3° | 109.4° |
C11 | C10 | H11 | 111.3° | 109.5° |
O14 | C13 | C12 | 103.0° | 109.4° |
O14 | C13 | H4 | 111.0° | 109.5° |
O14 | C13 | H5 | 111.0° | 109.5° |
C26 | C25 | CL2 | 115.6° | 120.0° |
C25 | C26 | H3 | 119.1° | 120.0° |
C12 | C13 | H4 | 111.1° | 109.5° |
C12 | C13 | H5 | 111.1° | 109.4° |
C13 | C12 | H6 | 110.3° | 109.5° |
C13 | C12 | H7 | 110.3° | 109.5° |
C10 | O09 | C3' | 112.8° | 114.0° |
O09 | C10 | H10 | 111.3° | 109.5° |
O09 | C10 | H11 | 111.3° | 109.5° |
O09 | C3' | C4' | 104.3° | 110.3° |
O09 | C3' | C2' | 109.2° | 110.4° |
O09 | C3' | H12 | 113.3° | 110.3° |
C06 | C08 | C4' | 111.1° | 109.5° |
C08 | C06 | N01 | 120.2° | 119.6° |
C08 | C06 | C05 | 119.6° | 119.6° |
C06 | C08 | H20 | 109.1° | 109.5° |
C06 | C08 | H21 | 109.0° | 109.4° |
C08 | C4' | C3' | 112.6° | 110.3° |
C08 | C4' | C5' | 112.8° | 110.3° |
C08 | C4' | H15 | 109.4° | 110.4° |
C4' | C08 | H20 | 109.1° | 109.5° |
C4' | C08 | H21 | 109.1° | 109.5° |
N01 | C06 | C05 | 120.2° | 120.8° |
C06 | N01 | C02 | 122.8° | 121.6° |
C06 | C05 | C04 | 119.8° | 119.4° |
C06 | C05 | H22 | 120.1° | 120.3° |
N01 | C02 | N02 | 118.9° | 119.7° |
N01 | C02 | C03 | 117.9° | 120.6° |
C4' | C3' | C2' | 105.6° | 105.1° |
C3' | C4' | C5' | 102.6° | 105.0° |
C4' | C3' | H12 | 112.0° | 110.3° |
C3' | C4' | H15 | 109.8° | 110.3° |
C3' | C2' | N1' | 99.7° | 104.6° |
C2' | C3' | H12 | 111.9° | 110.4° |
C3' | C2' | H13 | 111.9° | 110.4° |
C3' | C2' | H14 | 111.8° | 110.4° |
C4' | C5' | N1' | 104.0° | 104.6° |
C5' | C4' | H15 | 109.5° | 110.3° |
C4' | C5' | H16 | 110.8° | 110.4° |
C4' | C5' | H17 | 110.8° | 110.4° |
C05 | C04 | C03 | 118.8° | 118.5° |
C05 | C04 | C07 | 118.8° | 120.8° |
C04 | C05 | H22 | 120.1° | 120.3° |
N02 | C02 | C03 | 123.2° | 119.7° |
C02 | N02 | H27 | 109.5° | 120.0° |
C02 | N02 | H28 | 109.5° | 120.0° |
C02 | C03 | C04 | 120.4° | 119.1° |
C02 | C03 | H26 | 119.8° | 120.4° |
C03 | C04 | C07 | 122.3° | 120.8° |
C04 | C03 | H26 | 119.8° | 120.5° |
C04 | C07 | H23 | 109.5° | 109.5° |
C04 | C07 | H24 | 109.5° | 109.5° |
C04 | C07 | H25 | 109.5° | 109.5° |
C2' | N1' | C5' | 113.5° | 104.2° |
N1' | C2' | H13 | 111.9° | 110.5° |
N1' | C2' | H14 | 111.8° | 110.4° |
C2' | N1' | H18 | 108.5° | 111.0° |
N1' | C5' | H16 | 110.8° | 110.5° |
N1' | C5' | H17 | 110.8° | 110.4° |
C5' | N1' | H18 | 108.4° | 111.0° |
H4 | C13 | H5 | 109.5° | 109.5° |
H6 | C12 | H7 | 109.4° | 109.5° |
H8 | C11 | H9 | 109.4° | 109.5° |
H10 | C10 | H11 | 109.5° | 109.5° |
H13 | C2' | H14 | 109.5° | 110.4° |
H16 | C5' | H17 | 109.5° | 110.5° |
H20 | C08 | H21 | 109.5° | 109.5° |
H23 | C07 | H24 | 109.5° | 109.4° |
H23 | C07 | H25 | 109.5° | 109.5° |
H24 | C07 | H25 | 109.5° | 109.5° |
H27 | N02 | H28 | 109.5° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
F23 | C23 | C22 | C24 | 179.8° | 180.0° |
F23 | C23 | C22 | C21 | 178.3° | 180.0° |
F23 | C23 | C24 | C25 | 178.1° | 180.0° |
F23 | C23 | C24 | H1 | 2.0° | 0.0° |
F23 | C23 | C22 | H2 | 1.7° | 0.0° |
C23 | C22 | C21 | H2 | 180.0° | 180.0° |
C22 | C23 | C24 | C25 | 1.7° | 0.0° |
C23 | C22 | C21 | O14 | 179.6° | 180.0° |
C23 | C22 | C21 | C26 | 0.5° | 0.0° |
C22 | C23 | C24 | H1 | 178.3° | 180.0° |
C24 | C23 | C22 | C21 | 1.5° | 0.0° |
C23 | C24 | C25 | H1 | 180.0° | 180.0° |
C23 | C24 | C25 | C26 | 0.0° | 0.0° |
C23 | C24 | C25 | CL2 | 179.9° | 179.7° |
C24 | C23 | C22 | H2 | 178.5° | 180.0° |
C22 | C21 | O14 | C26 | 179.1° | 179.9° |
C22 | C21 | O14 | C13 | 122.9° | 180.0° |
C22 | C21 | C26 | C25 | 2.2° | 0.1° |
C22 | C21 | C26 | H3 | 177.8° | 179.7° |
C24 | C25 | C26 | C21 | 1.9° | 0.1° |
C24 | C25 | C26 | CL2 | 179.9° | 179.7° |
C24 | C25 | C26 | H3 | 178.1° | 179.7° |
O14 | C21 | C26 | C25 | 178.7° | 180.0° |
C21 | O14 | C13 | C12 | 174.3° | 180.0° |
O14 | C21 | C22 | H2 | 0.4° | 0.0° |
O14 | C21 | C26 | H3 | 1.2° | 0.4° |
C21 | O14 | C13 | H4 | 55.3° | 60.0° |
C21 | O14 | C13 | H5 | 66.7° | 60.1° |
C26 | C21 | O14 | C13 | 56.2° | 0.1° |
C21 | C26 | C25 | H3 | 180.0° | 179.7° |
C21 | C26 | C25 | CL2 | 178.0° | 179.7° |
C26 | C21 | C22 | H2 | 179.5° | 180.0° |
C12 | C11 | C10 | H8 | 119.3° | 120.0° |
C12 | C11 | C10 | H9 | 119.3° | 120.1° |
C11 | C12 | C13 | O14 | 151.1° | 180.0° |
C11 | C12 | C13 | H6 | 119.5° | 120.0° |
C11 | C12 | C13 | H7 | 119.5° | 120.0° |
C12 | C11 | C10 | O09 | 77.6° | 180.0° |
C11 | C12 | C13 | H4 | 32.1° | 60.0° |
C11 | C12 | C13 | H5 | 90.0° | 60.0° |
C11 | C12 | H6 | H7 | 121.6° | 120.0° |
C12 | C11 | H8 | H9 | 121.9° | 120.1° |
C12 | C11 | C10 | H10 | 163.6° | 60.0° |
C12 | C11 | C10 | H11 | 41.2° | 59.9° |
C10 | C11 | C12 | C13 | 87.7° | 180.0° |
C11 | C10 | O09 | H10 | 118.8° | 119.9° |
C11 | C10 | O09 | H11 | 118.8° | 120.0° |
C11 | C10 | O09 | C3' | 155.7° | 180.0° |
C10 | C11 | C12 | H6 | 152.8° | 60.1° |
C10 | C11 | C12 | H7 | 31.8° | 60.0° |
C10 | C11 | H8 | H9 | 122.0° | 120.0° |
C11 | C10 | H10 | H11 | 123.4° | 120.0° |
O14 | C13 | C12 | H4 | 119.0° | 120.0° |
O14 | C13 | C12 | H5 | 118.9° | 120.0° |
O14 | C13 | H4 | H5 | 122.9° | 120.0° |
O14 | C13 | C12 | H6 | 31.6° | 60.0° |
O14 | C13 | C12 | H7 | 89.4° | 60.1° |
C26 | C25 | C24 | H1 | 180.0° | 180.0° |
CL2 | C25 | C24 | H1 | 0.1° | 0.2° |
CL2 | C25 | C26 | H3 | 2.0° | 0.0° |
C12 | C13 | H4 | H5 | 123.0° | 120.0° |
C13 | C12 | H6 | H7 | 121.6° | 120.0° |
C13 | C12 | C11 | H8 | 152.9° | 60.0° |
C13 | C12 | C11 | H9 | 31.7° | 60.0° |
C10 | O09 | C3' | C4' | 165.7° | 150.0° |
C10 | O09 | C3' | C2' | 81.8° | 94.3° |
O09 | C10 | C11 | H8 | 41.7° | 60.0° |
O09 | C10 | C11 | H9 | 163.1° | 59.9° |
O09 | C10 | H10 | H11 | 123.4° | 120.1° |
C10 | O09 | C3' | H12 | 43.6° | 27.9° |
O09 | C3' | C4' | C08 | 42.6° | 0.0° |
O09 | C3' | C4' | C2' | 115.1° | 118.9° |
O09 | C3' | C4' | H12 | 123.0° | 122.1° |
O09 | C3' | C2' | H12 | 126.3° | 122.2° |
O09 | C3' | C4' | C5' | 78.9° | 118.9° |
O09 | C3' | C2' | N1' | 74.4° | 142.7° |
C3' | O09 | C10 | H10 | 36.8° | 60.1° |
C3' | O09 | C10 | H11 | 85.5° | 60.0° |
O09 | C3' | C2' | H13 | 167.2° | 98.4° |
O09 | C3' | C2' | H14 | 43.9° | 24.0° |
O09 | C3' | C4' | H15 | 164.8° | 122.2° |
C06 | C08 | C4' | H20 | 120.2° | 120.0° |
C06 | C08 | C4' | H21 | 120.2° | 120.0° |
C08 | C06 | N01 | C05 | 179.9° | 179.7° |
C08 | C06 | N01 | C02 | 178.2° | 180.0° |
C06 | C08 | C4' | C3' | 165.7° | 175.0° |
C06 | C08 | C4' | C5' | 50.2° | 69.4° |
C08 | C06 | C05 | C04 | 180.0° | 180.0° |
C06 | C08 | C4' | H15 | 71.9° | 52.8° |
C06 | C08 | H20 | H21 | 119.2° | 120.0° |
C08 | C06 | C05 | H22 | 0.0° | 0.1° |
C4' | C08 | C06 | N01 | 108.0° | 55.0° |
C4' | C08 | C06 | C05 | 72.1° | 124.7° |
C08 | C4' | C3' | C5' | 121.5° | 118.9° |
C08 | C4' | C3' | H15 | 122.1° | 122.2° |
C08 | C4' | C3' | C2' | 157.7° | 118.9° |
C08 | C4' | C5' | H15 | 122.1° | 122.3° |
C08 | C4' | C5' | N1' | 141.5° | 142.7° |
C08 | C4' | C3' | H12 | 80.3° | 122.1° |
C08 | C4' | C5' | H16 | 22.4° | 23.9° |
C08 | C4' | C5' | H17 | 99.4° | 98.5° |
C4' | C08 | H20 | H21 | 119.3° | 120.0° |
N01 | C06 | C05 | C04 | 0.1° | 0.3° |
C06 | N01 | C02 | N02 | 178.7° | 180.0° |
C06 | N01 | C02 | C03 | 2.2° | 0.0° |
N01 | C06 | C08 | H20 | 131.8° | 175.0° |
N01 | C06 | C08 | H21 | 12.2° | 65.0° |
N01 | C06 | C05 | H22 | 179.8° | 179.8° |
C05 | C06 | N01 | C02 | 1.9° | 0.3° |
C06 | C05 | C04 | H22 | 180.0° | 180.0° |
C06 | C05 | C04 | C03 | 1.2° | 0.0° |
C06 | C05 | C04 | C07 | 179.4° | 179.9° |
C05 | C06 | C08 | H20 | 48.1° | 4.7° |
C05 | C06 | C08 | H21 | 167.6° | 115.3° |
N01 | C02 | N02 | C03 | 179.1° | 180.0° |
N01 | C02 | C03 | C04 | 0.8° | 0.2° |
N01 | C02 | C03 | H26 | 179.2° | 180.0° |
N01 | C02 | N02 | H27 | 0.0° | 0.1° |
N01 | C02 | N02 | H28 | 120.0° | 180.0° |
C4' | C3' | C2' | H12 | 122.1° | 118.9° |
C3' | C4' | C5' | H15 | 116.5° | 118.9° |
C4' | C3' | C2' | N1' | 37.2° | 23.8° |
C3' | C4' | C5' | N1' | 20.1° | 23.9° |
C4' | C3' | C2' | H13 | 81.2° | 142.7° |
C4' | C3' | C2' | H14 | 155.6° | 94.9° |
C3' | C4' | C5' | H16 | 99.0° | 95.0° |
C3' | C4' | C5' | H17 | 139.2° | 142.6° |
C3' | C4' | C08 | H20 | 74.1° | 65.0° |
C3' | C4' | C08 | H21 | 45.5° | 55.0° |
C2' | C3' | C4' | C5' | 36.2° | 0.0° |
C3' | C2' | N1' | H13 | 118.4° | 118.8° |
C3' | C2' | N1' | H14 | 118.4° | 118.7° |
C3' | C2' | N1' | C5' | 25.1° | 39.5° |
C3' | C2' | H13 | H14 | 124.6° | 122.4° |
C2' | C3' | C4' | H15 | 80.2° | 118.9° |
C3' | C2' | N1' | H18 | 145.6° | 80.1° |
C4' | C5' | N1' | C2' | 3.5° | 39.5° |
C4' | C5' | N1' | H16 | 119.1° | 118.8° |
C4' | C5' | N1' | H17 | 119.1° | 118.8° |
C5' | C4' | C3' | H12 | 158.1° | 119.0° |
C4' | C5' | H16 | H17 | 122.5° | 122.4° |
C4' | C5' | N1' | H18 | 124.1° | 80.1° |
C5' | C4' | C08 | H20 | 170.4° | 50.6° |
C5' | C4' | C08 | H21 | 70.0° | 170.6° |
C05 | C04 | C03 | C02 | 0.8° | 0.2° |
C05 | C04 | C03 | C07 | 179.4° | 180.0° |
C05 | C04 | C07 | H23 | 89.7° | 90.0° |
C05 | C04 | C07 | H24 | 150.3° | 150.0° |
C05 | C04 | C07 | H25 | 30.3° | 30.0° |
C05 | C04 | C03 | H26 | 179.2° | 180.0° |
N02 | C02 | C03 | C04 | 179.9° | 179.7° |
N02 | C02 | C03 | H26 | 0.1° | 0.0° |
C02 | N02 | H27 | H28 | 120.0° | 179.9° |
C02 | C03 | C04 | H26 | 180.0° | 179.8° |
C02 | C03 | C04 | C07 | 179.8° | 179.8° |
C03 | C02 | N02 | H27 | 179.1° | 179.9° |
C03 | C02 | N02 | H28 | 59.1° | 0.1° |
C03 | C04 | C05 | H22 | 178.9° | 180.0° |
C03 | C04 | C07 | H23 | 89.7° | 89.9° |
C03 | C04 | C07 | H24 | 30.3° | 30.0° |
C03 | C04 | C07 | H25 | 150.3° | 150.0° |
C07 | C04 | C05 | H22 | 0.6° | 0.0° |
C04 | C07 | H23 | H24 | 120.0° | 120.0° |
C04 | C07 | H23 | H25 | 120.0° | 120.0° |
C04 | C07 | H24 | H25 | 120.0° | 120.0° |
C07 | C04 | C03 | H26 | 0.2° | 0.0° |
C2' | N1' | C5' | H18 | 120.6° | 119.5° |
N1' | C2' | C3' | H12 | 159.3° | 95.1° |
N1' | C2' | H13 | H14 | 124.6° | 122.4° |
C2' | N1' | C5' | H16 | 122.6° | 79.3° |
C2' | N1' | C5' | H17 | 115.6° | 158.2° |
C5' | N1' | C2' | H13 | 93.3° | 158.3° |
C5' | N1' | C2' | H14 | 143.4° | 79.3° |
N1' | C5' | C4' | H15 | 96.4° | 95.0° |
N1' | C5' | H16 | H17 | 122.5° | 122.5° |
H4 | C13 | C12 | H6 | 87.3° | 180.0° |
H4 | C13 | C12 | H7 | 151.6° | 60.0° |
H5 | C13 | C12 | H6 | 150.6° | 60.0° |
H5 | C13 | C12 | H7 | 29.5° | 180.0° |
H6 | C12 | C11 | H8 | 33.5° | 180.0° |
H6 | C12 | C11 | H9 | 87.8° | 59.9° |
H7 | C12 | C11 | H8 | 87.6° | 59.9° |
H7 | C12 | C11 | H9 | 151.1° | 180.0° |
H8 | C11 | C10 | H10 | 77.1° | 180.0° |
H8 | C11 | C10 | H11 | 160.5° | 60.0° |
H9 | C11 | C10 | H10 | 44.2° | 60.0° |
H9 | C11 | C10 | H11 | 78.2° | 180.0° |
H12 | C3' | C2' | H13 | 40.9° | 23.7° |
H12 | C3' | C2' | H14 | 82.4° | 146.1° |
H12 | C3' | C4' | H15 | 41.8° | 0.1° |
H13 | C2' | N1' | H18 | 27.3° | 38.7° |
H14 | C2' | N1' | H18 | 96.0° | 161.2° |
H15 | C4' | C5' | H16 | 144.5° | 146.2° |
H15 | C4' | C5' | H17 | 22.7° | 23.8° |
H15 | C4' | C08 | H20 | 48.3° | 172.8° |
H15 | C4' | C08 | H21 | 167.8° | 67.1° |
H16 | C5' | N1' | H18 | 116.8° | 161.2° |
H17 | C5' | N1' | H18 | 5.0° | 38.7° |
H23 | C07 | H24 | H25 | 120.0° | 120.0° |