# 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 FOL . 'FOLIC ACID ' non-polymer 51 32 . # data_comp_FOL # 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 FOL O1 O O 0.000 FOL CT C C 0.000 FOL O2 O OH1 0.000 FOL HO2 H HOH1 0.000 FOL CA C CH1 0.000 FOL HA H HCH1 0.000 FOL CB C CH2 0.000 FOL HB1 H HCH2 0.000 FOL HB2 H HCH2 0.000 FOL CG C CH2 0.000 FOL HG1 H HCH2 0.000 FOL HG2 H HCH2 0.000 FOL CD C C 0.000 FOL OE2 O OH1 0.000 FOL HOE2 H HOH1 0.000 FOL OE1 O O 0.000 FOL N N NH1 0.000 FOL HN H HNH1 0.000 FOL C C C 0.000 FOL O O O 0.000 FOL C11 C CR6 0.000 FOL C12 C CR16 0.000 FOL H12 H HCR6 0.000 FOL C13 C CR16 0.000 FOL H13 H HCR6 0.000 FOL C14 C CR6 0.000 FOL C15 C CR16 0.000 FOL H15 H HCR6 0.000 FOL C16 C CR16 0.000 FOL H16 H HCR6 0.000 FOL N10 N NH1 0.000 FOL HN0 H HNH1 0.000 FOL C9 C CH2 0.000 FOL H91 H HCH2 0.000 FOL H92 H HCH2 0.000 FOL C6 C CR6 0.000 FOL C7 C CR16 0.000 FOL H7 H HCR6 0.000 FOL N8 N NR16 0.000 FOL C8A C CR66 0.000 FOL C4A C CR66 0.000 FOL N5 N NR16 0.000 FOL C4 C CR6 0.000 FOL O4 O O 0.000 FOL N3 N NR16 0.000 FOL C2 C CR6 0.000 FOL NA2 N NH2 0.000 FOL HN22 H HNH2 0.000 FOL HN21 H HNH2 0.000 FOL N1 N NR16 0.000 FOL HN1 H HNR6 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 FOL O1 n/a CT START FOL CT O1 CA . FOL O2 CT HO2 . FOL HO2 O2 . . FOL CA CT N . FOL HA CA . . FOL CB CA CG . FOL HB1 CB . . FOL HB2 CB . . FOL CG CB CD . FOL HG1 CG . . FOL HG2 CG . . FOL CD CG OE1 . FOL OE2 CD HOE2 . FOL HOE2 OE2 . . FOL OE1 CD . . FOL N CA C . FOL HN N . . FOL C N C11 . FOL O C . . FOL C11 C C12 . FOL C12 C11 C13 . FOL H12 C12 . . FOL C13 C12 C14 . FOL H13 C13 . . FOL C14 C13 N10 . FOL C15 C14 C16 . FOL H15 C15 . . FOL C16 C15 H16 . FOL H16 C16 . . FOL N10 C14 C9 . FOL HN0 N10 . . FOL C9 N10 C6 . FOL H91 C9 . . FOL H92 C9 . . FOL C6 C9 C7 . FOL C7 C6 N8 . FOL H7 C7 . . FOL N8 C7 C8A . FOL C8A N8 C4A . FOL C4A C8A C4 . FOL N5 C4A . . FOL C4 C4A N3 . FOL O4 C4 . . FOL N3 C4 C2 . FOL C2 N3 N1 . FOL NA2 C2 HN21 . FOL HN22 NA2 . . FOL HN21 NA2 . . FOL N1 C2 HN1 . FOL HN1 N1 . 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 FOL CT O1 coval 1.410 0.020 FOL O2 CT coval 1.310 0.020 FOL HO2 O2 coval 0.980 0.020 FOL CA CT coval 1.500 0.020 FOL HA CA coval 1.090 0.020 FOL CB CA coval 1.524 0.020 FOL HB1 CB coval 1.090 0.020 FOL HB2 CB coval 1.090 0.020 FOL CG CB coval 1.524 0.020 FOL HG1 CG coval 1.090 0.020 FOL HG2 CG coval 1.090 0.020 FOL CD CG coval 1.510 0.020 FOL OE2 CD coval 1.310 0.020 FOL HOE2 OE2 coval 0.980 0.020 FOL OE1 CD coval 1.410 0.020 FOL N CA coval 1.450 0.020 FOL HN N coval 1.010 0.020 FOL C N coval 1.330 0.020 FOL O C coval 1.410 0.020 FOL C11 C coval 1.500 0.020 FOL C11 C16 coval 1.390 0.020 FOL C12 C11 coval 1.390 0.020 FOL H12 C12 coval 1.090 0.020 FOL C13 C12 coval 1.390 0.020 FOL H13 C13 coval 1.090 0.020 FOL C14 C13 coval 1.390 0.020 FOL C15 C14 coval 1.390 0.020 FOL H15 C15 coval 1.090 0.020 FOL C16 C15 coval 1.390 0.020 FOL H16 C16 coval 1.090 0.020 FOL N10 C14 coval 1.330 0.020 FOL HN0 N10 coval 1.010 0.020 FOL C9 N10 coval 1.450 0.020 FOL H91 C9 coval 1.090 0.020 FOL H92 C9 coval 1.090 0.020 FOL C6 C9 coval 1.511 0.020 FOL C7 C6 coval 1.390 0.020 FOL H7 C7 coval 1.090 0.020 FOL N8 C7 coval 1.380 0.020 FOL C8A N8 coval 1.380 0.020 FOL C4A C8A coval 1.390 0.020 FOL N5 C4A coval 1.380 0.020 FOL N5 C6 coval 1.380 0.020 FOL C4 C4A coval 1.390 0.020 FOL O4 C4 coval 1.230 0.020 FOL N3 C4 coval 1.380 0.020 FOL C2 N3 coval 1.380 0.020 FOL NA2 C2 coval 1.330 0.020 FOL HN22 NA2 coval 1.015 0.020 FOL HN21 NA2 coval 1.015 0.020 FOL N1 C2 coval 1.380 0.020 FOL N1 C8A coval 1.380 0.020 FOL HN1 N1 coval 1.040 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 FOL O1 CT O2 119.000 3.000 FOL O1 CT CA 120.500 3.000 FOL O2 CT CA 120.000 3.000 FOL CT O2 HO2 109.470 3.000 FOL CT CA HA 108.810 3.000 FOL CT CA CB 109.470 3.000 FOL CT CA N 111.600 3.000 FOL HA CA CB 108.340 3.000 FOL HA CA N 108.550 3.000 FOL CB CA N 110.000 3.000 FOL CA CB HB1 109.470 3.000 FOL CA CB HB2 109.470 3.000 FOL CA CB CG 111.000 3.000 FOL HB1 CB HB2 107.900 3.000 FOL HB1 CB CG 109.470 3.000 FOL HB2 CB CG 109.470 3.000 FOL CB CG HG1 109.470 3.000 FOL CB CG HG2 109.470 3.000 FOL CB CG CD 109.470 3.000 FOL HG1 CG HG2 107.900 3.000 FOL HG1 CG CD 109.470 3.000 FOL HG2 CG CD 109.470 3.000 FOL CG CD OE2 120.500 3.000 FOL CG CD OE1 120.500 3.000 FOL OE2 CD OE1 119.000 3.000 FOL CD OE2 HOE2 109.470 3.000 FOL CA N HN 118.500 3.000 FOL CA N C 121.500 3.000 FOL HN N C 120.000 3.000 FOL N C O 123.000 3.000 FOL N C C11 120.000 3.000 FOL O C C11 120.500 3.000 FOL C C11 C12 120.000 3.000 FOL C C11 C16 120.000 3.000 FOL C12 C11 C16 120.000 3.000 FOL C11 C12 H12 120.000 3.000 FOL C11 C12 C13 120.000 3.000 FOL H12 C12 C13 120.000 3.000 FOL C12 C13 H13 120.000 3.000 FOL C12 C13 C14 120.000 3.000 FOL H13 C13 C14 120.000 3.000 FOL C13 C14 C15 120.000 3.000 FOL C13 C14 N10 120.000 3.000 FOL C15 C14 N10 120.000 3.000 FOL C14 C15 H15 120.000 3.000 FOL C14 C15 C16 120.000 3.000 FOL H15 C15 C16 120.000 3.000 FOL C15 C16 H16 120.000 3.000 FOL C15 C16 C11 120.000 3.000 FOL H16 C16 C11 120.000 3.000 FOL C14 N10 HN0 120.000 3.000 FOL C14 N10 C9 120.000 3.000 FOL HN0 N10 C9 118.500 3.000 FOL N10 C9 H91 109.470 3.000 FOL N10 C9 H92 109.470 3.000 FOL N10 C9 C6 109.500 3.000 FOL H91 C9 H92 107.900 3.000 FOL H91 C9 C6 109.470 3.000 FOL H92 C9 C6 109.470 3.000 FOL C9 C6 C7 120.000 3.000 FOL C9 C6 N5 120.000 3.000 FOL C7 C6 N5 120.000 3.000 FOL C6 C7 H7 120.000 3.000 FOL C6 C7 N8 120.000 3.000 FOL H7 C7 N8 120.000 3.000 FOL C7 N8 C8A 120.000 3.000 FOL N8 C8A C4A 120.000 3.000 FOL N8 C8A N1 120.000 3.000 FOL C4A C8A N1 120.000 3.000 FOL C8A C4A N5 120.000 3.000 FOL C8A C4A C4 120.000 3.000 FOL N5 C4A C4 120.000 3.000 FOL C4A N5 C6 120.000 3.000 FOL C4A C4 O4 120.000 3.000 FOL C4A C4 N3 120.000 3.000 FOL O4 C4 N3 120.000 3.000 FOL C4 N3 C2 120.000 3.000 FOL N3 C2 NA2 120.000 3.000 FOL N3 C2 N1 120.000 3.000 FOL NA2 C2 N1 120.000 3.000 FOL C2 NA2 HN22 120.000 3.000 FOL C2 NA2 HN21 120.000 3.000 FOL HN22 NA2 HN21 120.000 3.000 FOL C2 N1 HN1 120.000 3.000 FOL C2 N1 C8A 120.000 3.000 FOL HN1 N1 C8A 120.000 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 FOL var_1 O1 CT O2 HO2 0.000 20.000 1 FOL var_2 O1 CT CA N -32.202 20.000 3 FOL var_3 CT CA CB CG 134.243 20.000 3 FOL var_4 CA CB CG CD 23.841 20.000 3 FOL var_5 CB CG CD OE1 -126.198 20.000 3 FOL var_6 CG CD OE2 HOE2 0.000 20.000 1 FOL var_7 CT CA N C -164.727 20.000 3 FOL CONST_1 CA N C C11 180.000 0.000 0 FOL var_8 N C C11 C12 177.987 20.000 1 FOL var_9 N C C11 C16 -4.242 20.000 1 FOL CONST_2 C C11 C12 C13 180.000 0.000 0 FOL CONST_3 C11 C12 C13 C14 0.000 0.000 0 FOL CONST_4 C12 C13 C14 N10 180.000 0.000 0 FOL CONST_5 C13 C14 C15 C16 0.000 0.000 0 FOL CONST_6 C14 C15 C16 C11 0.000 0.000 0 FOL var_10 C13 C14 N10 C9 179.403 20.000 1 FOL var_11 C14 N10 C9 C6 61.051 20.000 3 FOL var_12 N10 C9 C6 C7 -151.789 20.000 2 FOL var_13 N10 C9 C6 N5 26.886 20.000 2 FOL CONST_7 C9 C6 C7 N8 180.000 0.000 0 FOL CONST_8 C6 C7 N8 C8A 0.000 0.000 0 FOL CONST_9 C7 N8 C8A C4A 0.000 0.000 0 FOL CONST_10 C7 N8 C8A N1 180.000 0.000 0 FOL CONST_11 N8 C8A C4A C4 -179.498 0.000 0 FOL CONST_12 C8A C4A N5 C6 0.000 0.000 0 FOL CONST_13 C8A C4A C4 N3 0.000 0.000 0 FOL CONST_14 C4A C4 N3 C2 0.000 0.000 0 FOL CONST_15 C4 N3 C2 N1 0.000 0.000 0 FOL var_14 N3 C2 NA2 HN21 0.000 20.000 1 FOL CONST_16 N3 C2 N1 C8A 0.000 0.000 0 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 FOL chir_01 CA N CB CT negativ 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 FOL plan-1 C2 0.020 FOL plan-1 N1 0.020 FOL plan-1 NA2 0.020 FOL plan-1 N3 0.020 FOL plan-1 C4 0.020 FOL plan-1 C4A 0.020 FOL plan-1 N5 0.020 FOL plan-1 C6 0.020 FOL plan-1 C7 0.020 FOL plan-1 N8 0.020 FOL plan-1 C8A 0.020 FOL plan-2 C11 0.020 FOL plan-2 C12 0.020 FOL plan-2 C16 0.020 FOL plan-2 C 0.020 FOL plan-2 C13 0.020 FOL plan-2 C14 0.020 FOL plan-2 C15 0.020 FOL plan-3 C 0.020 FOL plan-3 C11 0.020 FOL plan-3 O 0.020 FOL plan-3 N 0.020 FOL plan-4 CD 0.020 FOL plan-4 CG 0.020 FOL plan-4 OE1 0.020 FOL plan-4 OE2 0.020 FOL plan-5 CT 0.020 FOL plan-5 CA 0.020 FOL plan-5 O1 0.020 FOL plan-5 O2 0.020