#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
THK THK '4-(4-CHLORO-PHENYL)-1-{3-[2-(4-FLUOR' non-polymer 56 29 M
#
data_comp_THK
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
THK N1 N . 0.000
THK C2 C . 0.000
THK C3 C . 0.000
THK C4 C . 0.000
THK O19 O . 0.000
THK C5 C . 0.000
THK C6 C . 0.000
THK C7 C . 0.000
THK C8 C . 0.000
THK C9 C . 0.000
THK C10 C . 0.000
THK C12 C . 0.000
THK C13 C . 0.000
THK C14 C . 0.000
THK C15 C . 0.000
THK F18 F . 0.000
THK C16 C . 0.000
THK C17 C . 0.000
THK C20 C . 0.000
THK C21 C . 0.000
THK C22 C . 0.000
THK C23 C . 0.000
THK CL6 CL . 0.000
THK C24 C . 0.000
THK C25 C . 0.000
THK S51 S . 0.000
THK C52 C . 0.000
THK C55 C . 0.000
THK S58 S . 0.000
THK H21 H . 0.000
THK H22 H . 0.000
THK H31 H . 0.000
THK H32 H . 0.000
THK HO9 H . 0.000
THK H51 H . 0.000
THK H52 H . 0.000
THK H61 H . 0.000
THK H62 H . 0.000
THK H71 H . 0.000
THK H72 H . 0.000
THK H81 H . 0.000
THK H82 H . 0.000
THK H91 H . 0.000
THK H92 H . 0.000
THK H13 H . 0.000
THK H14 H . 0.000
THK H16 H . 0.000
THK H17 H . 0.000
THK H_21 H . 0.000
THK H_22 H . 0.000
THK H24 H . 0.000
THK H25 H . 0.000
THK H521 H . 0.000
THK H522 H . 0.000
THK H551 H . 0.000
THK H552 H . 0.000
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
THK N1 C2 single
THK N1 C6 single
THK N1 C7 single
THK C2 C3 single
THK C2 H21 single
THK C2 H22 single
THK C3 C4 single
THK C3 H31 single
THK C3 H32 single
THK C4 C5 single
THK C4 C20 single
THK C4 O19 single
THK O19 HO9 single
THK C5 C6 single
THK C5 H51 single
THK C5 H52 single
THK C6 H61 single
THK C6 H62 single
THK C7 C8 single
THK C7 H71 single
THK C7 H72 single
THK C8 C9 single
THK C8 H81 single
THK C8 H82 single
THK C9 C10 single
THK C9 H91 single
THK C9 H92 single
THK C10 C12 single
THK C10 S51 single
THK C10 S58 single
THK C12 C13 double
THK C12 C17 single
THK C13 C14 single
THK C13 H13 single
THK C14 C15 double
THK C14 H14 single
THK C15 C16 single
THK C15 F18 single
THK C16 C17 double
THK C16 H16 single
THK C17 H17 single
THK C20 C21 double
THK C20 C25 single
THK C21 C22 single
THK C21 H_21 single
THK C22 C23 double
THK C22 H_22 single
THK C23 C24 single
THK C23 CL6 single
THK C24 C25 double
THK C24 H24 single
THK C25 H25 single
THK S51 C52 single
THK C52 C55 single
THK C52 H521 single
THK C52 H522 single
THK C55 S58 single
THK C55 H551 single
THK C55 H552 single