# 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