# 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 THR THR 'THREONINE ' L-peptide 14 7 . # data_comp_THR # 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 THR N N NH1 -0.204 THR H H HNH1 0.204 THR CA C CH1 0.058 THR HA H HCH1 0.046 THR CB C CH1 0.089 THR HB H HCH1 0.050 THR OG1 O OH1 -0.441 THR HG1 H HOH1 0.302 THR CG2 C CH3 -0.120 THR HG21 H HCH3 0.040 THR HG22 H HCH3 0.040 THR HG23 H HCH3 0.040 THR C C C 0.318 THR O O O -0.422 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type THR N n/a CA START THR H N . . THR CA N C . THR HA CA . . THR CB CA CG2 . THR HB CB . . THR OG1 CB HG1 . THR HG1 OG1 . . THR CG2 CB HG23 . THR HG21 CG2 . . THR HG22 CG2 . . THR HG23 CG2 . . THR C CA . END THR O C . . loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd THR N H coval 0.860 0.020 THR N CA coval 1.458 0.019 THR CA HA coval 0.980 0.020 THR CA CB coval 1.540 0.027 THR CB HB coval 0.970 0.020 THR CB OG1 coval 1.433 0.016 THR OG1 HG1 coval 0.820 0.020 THR CB CG2 coval 1.521 0.033 THR CG2 HG21 coval 0.960 0.020 THR CG2 HG22 coval 0.960 0.020 THR CG2 HG23 coval 0.960 0.020 THR CA C coval 1.525 0.021 THR C O coval 1.231 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd THR H N CA 114.000 3.000 THR HA CA CB 109.000 3.000 THR CB CA C 110.100 1.900 THR HA CA C 109.000 3.000 THR N CA HA 110.000 3.000 THR N CA CB 110.500 1.700 THR HB CB OG1 109.000 3.000 THR OG1 CB CG2 103.300 2.000 THR HB CB CG2 108.000 3.000 THR CA CB HB 109.000 3.000 THR CA CB OG1 109.600 1.500 THR CB OG1 HG1 110.000 3.000 THR CA CB CG2 110.500 1.700 THR HG21 CG2 HG22 109.000 3.000 THR HG22 CG2 HG23 109.000 3.000 THR HG21 CG2 HG23 109.000 3.000 THR CB CG2 HG21 110.000 3.000 THR CB CG2 HG22 110.000 3.000 THR CB CG2 HG23 110.000 3.000 THR N CA C 111.200 2.800 THR CA C O 120.800 1.700 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period THR chi1 N CA CB CG2 180.000 15.000 3 THR hh1 CA CB OG1 HG1 180.000 30.000 3 THR hh2 CA CB CG2 HG23 60.000 30.000 3 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign THR chir_01 CA N CB C negativ THR chir_02 CB CA OG1 CG2 positiv