DKS
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
F23 | C21 | sing | 1.40Å | 1.39Å | |
C25 | C24 | sing | 1.53Å | 1.55Å | |
C25 | N18 | sing | 1.47Å | 1.46Å | |
C24 | C21 | sing | 1.53Å | 1.50Å | |
C21 | F22 | sing | 1.40Å | 1.38Å | |
C21 | C20 | sing | 1.53Å | 1.50Å | |
C17 | N18 | sing | 1.47Å | 1.47Å | |
C17 | C16 | sing | 1.53Å | 1.50Å | |
C19 | N18 | sing | 1.47Å | 1.46Å | |
C19 | C20 | sing | 1.53Å | 1.55Å | |
C16 | O15 | sing | 1.43Å | 1.46Å | |
O15 | C07 | sing | 1.43Å | 1.47Å | |
C26 | C27 | sing | 1.46Å | 1.44Å | Aromatic |
C26 | C06 | doub | 1.34Å | 1.37Å | Aromatic |
C09 | C10 | doub | 1.38Å | 1.42Å | Aromatic |
C09 | C08 | sing | 1.38Å | 1.40Å | Aromatic |
N28 | C27 | doub | 1.33Å | 1.35Å | Aromatic |
N28 | C29 | sing | 1.32Å | 1.36Å | Aromatic |
C10 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
C27 | C04 | sing | 1.41Å | 1.40Å | Aromatic |
C07 | C06 | sing | 1.51Å | 1.51Å | |
C07 | C08 | sing | 1.51Å | 1.53Å | |
C06 | N05 | sing | 1.37Å | 1.39Å | Aromatic |
C08 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
C29 | C30 | doub | 1.38Å | 1.39Å | Aromatic |
C11 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
C04 | N05 | sing | 1.37Å | 1.40Å | Aromatic |
C04 | C03 | doub | 1.40Å | 1.39Å | Aromatic |
C13 | C12 | sing | 1.38Å | 1.42Å | Aromatic |
C13 | CL1 | sing | 1.74Å | 1.73Å | |
C30 | C03 | sing | 1.40Å | 1.41Å | Aromatic |
C03 | C02 | sing | 1.48Å | 1.53Å | |
C02 | O01 | doub | 1.21Å | 1.29Å | |
C02 | O31 | sing | 1.35Å | 1.28Å | |
C10 | H1 | sing | 1.08Å | 1.08Å | |
C17 | H2 | sing | 1.09Å | 1.10Å | |
C17 | H3 | sing | 1.09Å | 1.10Å | |
C20 | H4 | sing | 1.09Å | 1.10Å | |
C20 | H5 | sing | 1.09Å | 1.10Å | |
C24 | H6 | sing | 1.09Å | 1.10Å | |
C24 | H7 | sing | 1.09Å | 1.10Å | |
C26 | H8 | sing | 1.08Å | 1.08Å | |
C07 | H9 | sing | 1.09Å | 1.10Å | |
C09 | H10 | sing | 1.08Å | 1.08Å | |
C11 | H11 | sing | 1.08Å | 1.08Å | |
C12 | H12 | sing | 1.08Å | 1.08Å | |
C16 | H13 | sing | 1.09Å | 1.10Å | |
C16 | H14 | sing | 1.09Å | 1.10Å | |
C19 | H15 | sing | 1.09Å | 1.10Å | |
C19 | H16 | sing | 1.09Å | 1.10Å | |
C25 | H17 | sing | 1.09Å | 1.10Å | |
C25 | H18 | sing | 1.09Å | 1.10Å | |
C29 | H19 | sing | 1.08Å | 1.08Å | |
C30 | H20 | sing | 1.08Å | 1.08Å | |
N05 | H21 | sing | 0.97Å | 1.00Å | |
O31 | H23 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
F23 | C21 | C24 | 109.7° | 109.6° |
F23 | C21 | F22 | 105.4° | 109.5° |
F23 | C21 | C20 | 109.7° | 109.5° |
C24 | C25 | N18 | 111.0° | 109.5° |
C25 | C24 | C21 | 111.7° | 109.3° |
C25 | C24 | H6 | 108.9° | 109.5° |
C25 | C24 | H7 | 108.9° | 109.5° |
C24 | C25 | H17 | 109.1° | 109.5° |
C24 | C25 | H18 | 109.1° | 109.4° |
C25 | N18 | C17 | 110.3° | 111.0° |
C25 | N18 | C19 | 111.0° | 111.2° |
N18 | C25 | H17 | 109.1° | 109.5° |
N18 | C25 | H18 | 109.1° | 109.5° |
C24 | C21 | F22 | 109.6° | 109.5° |
C24 | C21 | C20 | 112.5° | 109.1° |
C21 | C24 | H6 | 108.9° | 109.5° |
C21 | C24 | H7 | 108.9° | 109.5° |
F22 | C21 | C20 | 109.7° | 109.6° |
C21 | C20 | C19 | 110.6° | 109.3° |
C21 | C20 | H4 | 109.2° | 109.5° |
C21 | C20 | H5 | 109.2° | 109.5° |
N18 | C17 | C16 | 112.1° | 109.5° |
C17 | N18 | C19 | 109.2° | 111.0° |
N18 | C17 | H2 | 108.8° | 109.5° |
N18 | C17 | H3 | 108.8° | 109.5° |
C17 | C16 | O15 | 110.4° | 109.5° |
C16 | C17 | H2 | 108.8° | 109.5° |
C16 | C17 | H3 | 108.8° | 109.5° |
C17 | C16 | H13 | 109.2° | 109.4° |
C17 | C16 | H14 | 109.3° | 109.4° |
N18 | C19 | C20 | 111.0° | 109.5° |
N18 | C19 | H15 | 109.1° | 109.4° |
N18 | C19 | H16 | 109.1° | 109.5° |
C19 | C20 | H4 | 109.2° | 109.5° |
C19 | C20 | H5 | 109.2° | 109.5° |
C20 | C19 | H15 | 109.1° | 109.4° |
C20 | C19 | H16 | 109.1° | 109.5° |
C16 | O15 | C07 | 115.7° | 114.0° |
O15 | C16 | H13 | 109.3° | 109.5° |
O15 | C16 | H14 | 109.3° | 109.5° |
O15 | C07 | C06 | 111.1° | 109.5° |
O15 | C07 | C08 | 112.0° | 109.5° |
O15 | C07 | H9 | 105.1° | 109.5° |
C27 | C26 | C06 | 107.8° | 107.0° |
C26 | C27 | N28 | 129.6° | 133.7° |
C26 | C27 | C04 | 107.9° | 105.8° |
C27 | C26 | H8 | 126.1° | 126.6° |
C26 | C06 | C07 | 131.1° | 125.0° |
C26 | C06 | N05 | 107.5° | 109.9° |
C06 | C26 | H8 | 126.1° | 126.5° |
C10 | C09 | C08 | 123.4° | 120.0° |
C09 | C10 | C11 | 119.2° | 120.0° |
C09 | C10 | H1 | 120.4° | 120.0° |
C10 | C09 | H10 | 118.3° | 119.9° |
C09 | C08 | C07 | 121.9° | 120.0° |
C09 | C08 | C13 | 116.3° | 120.0° |
C08 | C09 | H10 | 118.3° | 120.0° |
C27 | N28 | C29 | 116.3° | 121.8° |
N28 | C27 | C04 | 122.4° | 120.5° |
N28 | C29 | C30 | 125.1° | 121.4° |
N28 | C29 | H19 | 117.5° | 119.3° |
C10 | C11 | C12 | 118.5° | 120.0° |
C11 | C10 | H1 | 120.4° | 120.0° |
C10 | C11 | H11 | 120.7° | 120.0° |
C27 | C04 | N05 | 106.1° | 107.4° |
C27 | C04 | C03 | 120.5° | 118.8° |
C06 | C07 | C08 | 118.2° | 109.5° |
C07 | C06 | N05 | 121.3° | 125.1° |
C06 | C07 | H9 | 104.7° | 109.5° |
C07 | C08 | C13 | 121.7° | 120.0° |
C08 | C07 | H9 | 104.5° | 109.4° |
C06 | N05 | C04 | 110.7° | 109.9° |
C06 | N05 | H21 | 124.6° | 125.1° |
C08 | C13 | C12 | 122.4° | 120.0° |
C08 | C13 | CL1 | 120.2° | 120.0° |
C29 | C30 | C03 | 117.6° | 119.6° |
C30 | C29 | H19 | 117.4° | 119.3° |
C29 | C30 | H20 | 121.2° | 120.2° |
C11 | C12 | C13 | 120.1° | 120.0° |
C12 | C11 | H11 | 120.7° | 120.0° |
C11 | C12 | H12 | 119.9° | 120.0° |
N05 | C04 | C03 | 133.4° | 133.8° |
C04 | N05 | H21 | 124.6° | 125.0° |
C04 | C03 | C30 | 118.1° | 117.9° |
C04 | C03 | C02 | 122.5° | 121.0° |
C12 | C13 | CL1 | 117.4° | 120.0° |
C13 | C12 | H12 | 119.9° | 120.0° |
C30 | C03 | C02 | 119.5° | 121.1° |
C03 | C30 | H20 | 121.2° | 120.2° |
C03 | C02 | O01 | 118.2° | 120.0° |
C03 | C02 | O31 | 120.9° | 120.0° |
O01 | C02 | O31 | 120.9° | 120.0° |
C02 | O31 | H23 | 109.5° | 117.0° |
H2 | C17 | H3 | 109.5° | 109.5° |
H4 | C20 | H5 | 109.5° | 109.5° |
H6 | C24 | H7 | 109.5° | 109.5° |
H13 | C16 | H14 | 109.4° | 109.4° |
H15 | C19 | H16 | 109.5° | 109.5° |
H17 | C25 | H18 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
F23 | C21 | C24 | C25 | 71.9° | 62.3° |
F23 | C21 | C24 | F22 | 115.3° | 120.2° |
F23 | C21 | C24 | C20 | 122.3° | 119.9° |
F23 | C21 | F22 | C20 | 118.0° | 120.2° |
F23 | C21 | C20 | C19 | 70.7° | 62.3° |
F23 | C21 | C20 | H4 | 49.4° | 57.7° |
F23 | C21 | C20 | H5 | 169.1° | 177.8° |
F23 | C21 | C24 | H6 | 48.4° | 177.8° |
F23 | C21 | C24 | H7 | 167.8° | 57.7° |
C24 | C25 | N18 | H17 | 120.2° | 120.0° |
C24 | C25 | N18 | H18 | 120.3° | 120.0° |
C25 | C24 | C21 | H6 | 120.3° | 120.0° |
C25 | C24 | C21 | H7 | 120.3° | 120.0° |
C25 | C24 | C21 | F22 | 172.9° | 177.6° |
C25 | C24 | C21 | C20 | 50.5° | 57.6° |
C24 | C25 | N18 | C17 | 179.6° | 174.2° |
C24 | C25 | N18 | C19 | 58.4° | 61.7° |
C25 | C24 | H6 | H7 | 119.0° | 120.1° |
C24 | C25 | H17 | H18 | 119.3° | 119.9° |
N18 | C25 | C24 | C21 | 53.3° | 59.2° |
C25 | N18 | C17 | C19 | 122.3° | 124.2° |
C25 | N18 | C17 | C16 | 175.7° | 72.0° |
C25 | N18 | C19 | C20 | 60.2° | 61.7° |
C25 | N18 | C17 | H2 | 55.3° | 168.0° |
C25 | N18 | C17 | H3 | 63.9° | 48.0° |
N18 | C25 | C24 | H6 | 173.6° | 60.8° |
N18 | C25 | C24 | H7 | 67.1° | 179.1° |
C25 | N18 | C19 | H15 | 179.6° | 58.3° |
C25 | N18 | C19 | H16 | 60.0° | 178.3° |
N18 | C25 | H17 | H18 | 119.3° | 120.0° |
C24 | C21 | F22 | C20 | 124.0° | 119.7° |
C24 | C21 | C20 | C19 | 51.7° | 57.6° |
C24 | C21 | C20 | H4 | 171.8° | 177.6° |
C24 | C21 | C20 | H5 | 68.5° | 62.3° |
C21 | C24 | H6 | H7 | 119.0° | 120.0° |
C21 | C24 | C25 | H17 | 173.5° | 179.2° |
C21 | C24 | C25 | H18 | 67.0° | 60.9° |
F22 | C21 | C20 | C19 | 174.0° | 177.5° |
F22 | C21 | C20 | H4 | 65.9° | 62.5° |
F22 | C21 | C20 | H5 | 53.8° | 57.6° |
F22 | C21 | C24 | H6 | 66.8° | 57.6° |
F22 | C21 | C24 | H7 | 52.5° | 62.4° |
C21 | C20 | C19 | N18 | 56.3° | 59.1° |
C21 | C20 | C19 | H4 | 120.1° | 120.0° |
C21 | C20 | C19 | H5 | 120.2° | 119.9° |
C21 | C20 | H4 | H5 | 119.5° | 120.1° |
C20 | C21 | C24 | H6 | 170.8° | 62.3° |
C20 | C21 | C24 | H7 | 69.8° | 177.6° |
C21 | C20 | C19 | H15 | 176.5° | 60.8° |
C21 | C20 | C19 | H16 | 64.0° | 179.2° |
N18 | C17 | C16 | H2 | 120.4° | 120.0° |
N18 | C17 | C16 | H3 | 120.4° | 120.0° |
C17 | N18 | C19 | C20 | 177.9° | 174.2° |
N18 | C17 | C16 | O15 | 44.5° | 63.7° |
N18 | C17 | H2 | H3 | 118.8° | 120.0° |
N18 | C17 | C16 | H13 | 164.6° | 56.3° |
N18 | C17 | C16 | H14 | 75.7° | 176.2° |
C17 | N18 | C19 | H15 | 57.7° | 65.9° |
C17 | N18 | C19 | H16 | 61.8° | 54.1° |
C17 | N18 | C25 | H17 | 60.2° | 54.1° |
C17 | N18 | C25 | H18 | 59.4° | 65.8° |
C16 | C17 | N18 | C19 | 62.0° | 163.8° |
C17 | C16 | O15 | H13 | 120.1° | 120.0° |
C17 | C16 | O15 | H14 | 120.2° | 120.0° |
C17 | C16 | O15 | C07 | 168.1° | 175.1° |
C16 | C17 | H2 | H3 | 118.8° | 120.0° |
C17 | C16 | H13 | H14 | 119.6° | 119.9° |
N18 | C19 | C20 | H15 | 120.2° | 120.0° |
N18 | C19 | C20 | H16 | 120.2° | 120.0° |
C19 | N18 | C17 | H2 | 177.6° | 43.7° |
C19 | N18 | C17 | H3 | 58.4° | 76.3° |
N18 | C19 | C20 | H4 | 176.4° | 179.1° |
N18 | C19 | C20 | H5 | 63.9° | 60.8° |
N18 | C19 | H15 | H16 | 119.3° | 120.0° |
C19 | N18 | C25 | H17 | 178.6° | 178.3° |
C19 | N18 | C25 | H18 | 61.9° | 58.3° |
C19 | C20 | H4 | H5 | 119.5° | 120.0° |
C20 | C19 | H15 | H16 | 119.3° | 120.0° |
C16 | O15 | C07 | C06 | 65.5° | 154.4° |
C16 | O15 | C07 | C08 | 69.0° | 85.5° |
O15 | C16 | C17 | H2 | 75.9° | 56.3° |
O15 | C16 | C17 | H3 | 164.9° | 176.3° |
C16 | O15 | C07 | H9 | 178.1° | 34.4° |
O15 | C16 | H13 | H14 | 119.6° | 120.1° |
O15 | C07 | C06 | C26 | 44.3° | 35.0° |
O15 | C07 | C08 | C09 | 64.3° | 26.1° |
O15 | C07 | C06 | C08 | 131.5° | 120.0° |
O15 | C07 | C06 | H9 | 112.9° | 120.0° |
O15 | C07 | C08 | H9 | 113.2° | 120.0° |
O15 | C07 | C06 | N05 | 139.3° | 145.0° |
O15 | C07 | C08 | C13 | 120.0° | 154.8° |
C07 | O15 | C16 | H13 | 47.9° | 64.9° |
C07 | O15 | C16 | H14 | 71.8° | 55.1° |
C27 | C26 | C06 | H8 | 180.0° | 179.7° |
C26 | C27 | N28 | C04 | 179.9° | 180.0° |
C26 | C27 | N28 | C29 | 179.8° | 180.0° |
C27 | C26 | C06 | C07 | 178.2° | 180.0° |
C27 | C26 | C06 | N05 | 1.4° | 0.0° |
C26 | C27 | C04 | N05 | 0.1° | 0.0° |
C26 | C27 | C04 | C03 | 179.8° | 180.0° |
C06 | C26 | C27 | N28 | 179.1° | 180.0° |
C06 | C26 | C27 | C04 | 1.0° | 0.0° |
C26 | C06 | C07 | N05 | 176.4° | 180.0° |
C26 | C06 | C07 | C08 | 87.2° | 85.0° |
C26 | C06 | N05 | C04 | 1.4° | 0.0° |
C26 | C06 | C07 | H9 | 157.2° | 155.0° |
C26 | C06 | N05 | H21 | 178.7° | 179.9° |
C10 | C09 | C08 | H10 | 180.0° | 180.0° |
C09 | C10 | C11 | H1 | 180.0° | 179.7° |
C10 | C09 | C08 | C07 | 179.1° | 179.7° |
C10 | C09 | C08 | C13 | 3.3° | 0.6° |
C09 | C10 | C11 | C12 | 0.5° | 0.3° |
C09 | C10 | C11 | H11 | 179.5° | 179.7° |
C08 | C09 | C10 | C11 | 2.2° | 0.0° |
C09 | C08 | C07 | C06 | 66.7° | 94.0° |
C09 | C08 | C07 | C13 | 175.7° | 179.1° |
C09 | C08 | C13 | C12 | 2.7° | 0.8° |
C09 | C08 | C13 | CL1 | 178.3° | 179.7° |
C08 | C09 | C10 | H1 | 177.7° | 179.7° |
C09 | C08 | C07 | H9 | 177.5° | 146.0° |
C27 | N28 | C29 | C30 | 0.1° | 0.0° |
N28 | C27 | C04 | N05 | 180.0° | 180.0° |
N28 | C27 | C04 | C03 | 0.1° | 0.0° |
N28 | C27 | C26 | H8 | 0.8° | 0.3° |
C27 | N28 | C29 | H19 | 179.9° | 179.9° |
C29 | N28 | C27 | C04 | 0.1° | 0.0° |
N28 | C29 | C30 | H19 | 180.0° | 179.9° |
N28 | C29 | C30 | C03 | 0.2° | 0.1° |
N28 | C29 | C30 | H20 | 179.8° | 179.9° |
C10 | C11 | C12 | H11 | 180.0° | 180.0° |
C10 | C11 | C12 | C13 | 0.1° | 0.0° |
C11 | C10 | C09 | H10 | 177.7° | 180.0° |
C10 | C11 | C12 | H12 | 180.0° | 179.4° |
C27 | C04 | N05 | C06 | 0.7° | 0.0° |
C27 | C04 | N05 | C03 | 179.9° | 180.0° |
C27 | C04 | C03 | C30 | 0.1° | 0.1° |
C27 | C04 | C03 | C02 | 180.0° | 180.0° |
C04 | C27 | C26 | H8 | 179.1° | 179.7° |
C27 | C04 | N05 | H21 | 179.3° | 179.9° |
C06 | C07 | C08 | H9 | 115.8° | 120.0° |
C06 | C07 | C08 | C13 | 108.9° | 85.1° |
C07 | C06 | N05 | C04 | 178.5° | 180.0° |
C07 | C06 | C26 | H8 | 1.8° | 0.3° |
C07 | C06 | N05 | H21 | 1.5° | 0.1° |
C08 | C07 | C06 | N05 | 89.3° | 95.0° |
C07 | C08 | C13 | C12 | 178.5° | 180.0° |
C07 | C08 | C13 | CL1 | 2.4° | 0.6° |
C07 | C08 | C09 | H10 | 0.8° | 0.3° |
C06 | N05 | C04 | H21 | 180.0° | 179.9° |
C06 | N05 | C04 | C03 | 179.3° | 179.9° |
N05 | C06 | C26 | H8 | 178.6° | 179.7° |
N05 | C06 | C07 | H9 | 26.4° | 24.9° |
C08 | C13 | C12 | C11 | 1.1° | 0.6° |
C08 | C13 | C12 | CL1 | 179.1° | 179.5° |
C13 | C08 | C07 | H9 | 6.8° | 34.8° |
C13 | C08 | C09 | H10 | 176.7° | 179.5° |
C08 | C13 | C12 | H12 | 178.9° | 180.0° |
C29 | C30 | C03 | C04 | 0.2° | 0.1° |
C29 | C30 | C03 | H20 | 180.0° | 180.0° |
C29 | C30 | C03 | C02 | 180.0° | 180.0° |
C11 | C12 | C13 | H12 | 180.0° | 179.4° |
C11 | C12 | C13 | CL1 | 179.8° | 180.0° |
C12 | C11 | C10 | H1 | 179.5° | 180.0° |
N05 | C04 | C03 | C30 | 179.9° | 179.9° |
N05 | C04 | C03 | C02 | 0.1° | 0.0° |
C04 | C03 | C30 | C02 | 179.9° | 179.9° |
C04 | C03 | C02 | O01 | 13.9° | 0.0° |
C04 | C03 | C02 | O31 | 165.7° | 180.0° |
C04 | C03 | C30 | H20 | 179.8° | 179.9° |
C03 | C04 | N05 | H21 | 0.7° | 0.0° |
C13 | C12 | C11 | H11 | 180.0° | 180.0° |
CL1 | C13 | C12 | H12 | 0.2° | 0.6° |
C30 | C03 | C02 | O01 | 166.3° | 179.9° |
C30 | C03 | C02 | O31 | 14.2° | 0.1° |
C03 | C30 | C29 | H19 | 179.8° | 180.0° |
C03 | C02 | O01 | O31 | 179.6° | 180.0° |
C02 | C03 | C30 | H20 | 0.0° | 0.0° |
C03 | C02 | O31 | H23 | 179.6° | 180.0° |
O01 | C02 | O31 | H23 | 0.0° | 0.0° |
H1 | C10 | C09 | H10 | 2.3° | 0.3° |
H1 | C10 | C11 | H11 | 0.5° | 0.0° |
H2 | C17 | C16 | H13 | 44.2° | 176.4° |
H2 | C17 | C16 | H14 | 163.9° | 63.7° |
H3 | C17 | C16 | H13 | 75.0° | 63.6° |
H3 | C17 | C16 | H14 | 44.7° | 56.3° |
H4 | C20 | C19 | H15 | 63.4° | 59.2° |
H4 | C20 | C19 | H16 | 56.2° | 60.8° |
H5 | C20 | C19 | H15 | 56.3° | 179.2° |
H5 | C20 | C19 | H16 | 175.9° | 59.2° |
H6 | C24 | C25 | H17 | 66.2° | 59.3° |
H6 | C24 | C25 | H18 | 53.3° | 179.2° |
H7 | C24 | C25 | H17 | 53.2° | 60.8° |
H7 | C24 | C25 | H18 | 172.7° | 59.1° |
H11 | C11 | C12 | H12 | 0.0° | 0.6° |
H19 | C29 | C30 | H20 | 0.2° | 0.0° |