# 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 PLP . 'PYRIDOXAL-5*-PHOSPHATE ' non-polymer 26 16 . # data_comp_PLP # 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 PLP OP1 O OP 0.000 PLP P P P 0.000 PLP OP2 O OH1 0.000 PLP HOP2 H HOH1 0.000 PLP OP3 O OH1 0.000 PLP HOP3 H HOH1 0.000 PLP OP4 O O2 0.000 PLP C5A C CH2 0.000 PLP H5A1 H HCH2 0.000 PLP H5A2 H HCH2 0.000 PLP C5 C CR6 0.000 PLP C6 C CR16 0.000 PLP H6 H HCR6 0.000 PLP C4 C CR6 0.000 PLP C4A C C1 0.000 PLP H4A H HC1 0.000 PLP O4A O O 0.000 PLP C3 C CR6 0.000 PLP O3 O OH1 0.000 PLP HO3 H HOH1 0.000 PLP C2 C CR6 0.000 PLP N1 N NR16 0.000 PLP C2A C CH3 0.000 PLP H2A3 H HCH3 0.000 PLP H2A2 H HCH3 0.000 PLP H2A1 H HCH3 0.000 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 PLP OP1 n/a P START PLP P OP1 OP4 . PLP OP2 P HOP2 . PLP HOP2 OP2 . . PLP OP3 P HOP3 . PLP HOP3 OP3 . . PLP OP4 P C5A . PLP C5A OP4 C5 . PLP H5A1 C5A . . PLP H5A2 C5A . . PLP C5 C5A C4 . PLP C6 C5 H6 . PLP H6 C6 . . PLP C4 C5 C3 . PLP C4A C4 O4A . PLP H4A C4A . . PLP O4A C4A . . PLP C3 C4 C2 . PLP O3 C3 HO3 . PLP HO3 O3 . . PLP C2 C3 C2A . PLP N1 C2 . . PLP C2A C2 H2A1 . PLP H2A3 C2A . . PLP H2A2 C2A . . PLP H2A1 C2A . END 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 PLP P OP1 coval 1.480 0.020 PLP OP2 P coval 1.540 0.020 PLP HOP2 OP2 coval 0.980 0.020 PLP OP3 P coval 1.540 0.020 PLP HOP3 OP3 coval 0.980 0.020 PLP OP4 P coval 1.610 0.020 PLP C5A OP4 coval 1.410 0.020 PLP H5A1 C5A coval 1.090 0.020 PLP H5A2 C5A coval 1.090 0.020 PLP C5 C5A coval 1.511 0.020 PLP C6 C5 coval 1.390 0.020 PLP H6 C6 coval 1.090 0.020 PLP C4 C5 coval 1.390 0.020 PLP C4A C4 coval 1.500 0.020 PLP H4A C4A coval 1.090 0.020 PLP O4A C4A coval 1.230 0.020 PLP C3 C4 coval 1.390 0.020 PLP O3 C3 coval 1.370 0.020 PLP HO3 O3 coval 0.980 0.020 PLP C2 C3 coval 1.390 0.020 PLP N1 C2 coval 1.380 0.020 PLP N1 C6 coval 1.380 0.020 PLP C2A C2 coval 1.500 0.020 PLP H2A3 C2A coval 1.090 0.020 PLP H2A2 C2A coval 1.090 0.020 PLP H2A1 C2A coval 1.090 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 PLP OP1 P OP2 109.500 3.000 PLP OP1 P OP3 109.500 3.000 PLP OP1 P OP4 108.200 3.000 PLP OP2 P OP3 109.500 3.000 PLP OP2 P OP4 109.500 3.000 PLP OP3 P OP4 109.500 3.000 PLP P OP2 HOP2 120.000 3.000 PLP P OP3 HOP3 120.000 3.000 PLP P OP4 C5A 120.500 3.000 PLP OP4 C5A H5A1 109.470 3.000 PLP OP4 C5A H5A2 109.470 3.000 PLP OP4 C5A C5 109.470 3.000 PLP H5A1 C5A H5A2 107.900 3.000 PLP H5A1 C5A C5 109.470 3.000 PLP H5A2 C5A C5 109.470 3.000 PLP C5A C5 C6 120.000 3.000 PLP C5A C5 C4 120.000 3.000 PLP C6 C5 C4 120.000 3.000 PLP C5 C6 H6 120.000 3.000 PLP C5 C6 N1 120.000 3.000 PLP H6 C6 N1 120.000 3.000 PLP C5 C4 C4A 120.000 3.000 PLP C5 C4 C3 120.000 3.000 PLP C4A C4 C3 120.000 3.000 PLP C4 C4A H4A 120.000 3.000 PLP C4 C4A O4A 120.000 3.000 PLP H4A C4A O4A 123.000 3.000 PLP C4 C3 O3 120.000 3.000 PLP C4 C3 C2 120.000 3.000 PLP O3 C3 C2 120.000 3.000 PLP C3 O3 HO3 109.470 3.000 PLP C3 C2 N1 120.000 3.000 PLP C3 C2 C2A 120.000 3.000 PLP N1 C2 C2A 120.000 3.000 PLP C2 N1 C6 120.000 3.000 PLP C2 C2A H2A3 109.470 3.000 PLP C2 C2A H2A2 109.470 3.000 PLP C2 C2A H2A1 109.470 3.000 PLP H2A3 C2A H2A2 109.470 3.000 PLP H2A3 C2A H2A1 109.470 3.000 PLP H2A2 C2A H2A1 109.470 3.000 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 PLP var_1 OP1 P OP2 HOP2 0.000 20.000 1 PLP var_2 OP1 P OP3 HOP3 0.000 20.000 1 PLP var_3 OP1 P OP4 C5A 76.426 20.000 1 PLP var_4 P OP4 C5A C5 -171.693 20.000 1 PLP var_5 OP4 C5A C5 C4 -174.862 20.000 2 PLP CONST_1 C5A C5 C6 N1 180.000 0.000 0 PLP CONST_2 C5A C5 C4 C3 180.000 0.000 0 PLP var_6 C5 C4 C4A O4A 0.000 20.000 1 PLP CONST_3 C5 C4 C3 C2 0.000 0.000 0 PLP var_7 C4 C3 O3 HO3 0.000 20.000 1 PLP CONST_4 C4 C3 C2 C2A 180.000 0.000 0 PLP CONST_5 C3 C2 N1 C6 0.000 0.000 0 PLP var_8 C3 C2 C2A H2A1 0.000 20.000 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd PLP plan-1 C2 0.020 PLP plan-1 N1 0.020 PLP plan-1 C2A 0.020 PLP plan-1 C3 0.020 PLP plan-1 C4 0.020 PLP plan-1 C5 0.020 PLP plan-1 C6 0.020