# 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 PHE PHE 'PHENYLALANINE ' L-peptide 20 11 . # data_comp_PHE # 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 PHE N N NH1 -0.204 PHE H H HNH1 0.204 PHE CA C CH1 0.058 PHE HA H HCH1 0.046 PHE CB C CH2 -0.134 PHE HB1 H HCH2 0.067 PHE HB2 H HCH2 0.067 PHE CG C CR6 -0.037 PHE CD1 C CR16 -0.090 PHE HD1 H HCR6 0.053 PHE CE1 C CR16 -0.053 PHE HE1 H HCR6 0.053 PHE CZ C CR16 -0.053 PHE HZ H HCR6 0.053 PHE CE2 C CR16 -0.053 PHE HE2 H HCR6 0.053 PHE CD2 C CR16 -0.053 PHE HD2 H HCR6 0.053 PHE C C C 0.318 PHE 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 PHE N n/a CA START PHE H N . . PHE CA N C . PHE HA CA . . PHE CB CA CG . PHE HB1 CB . . PHE HB2 CB . . PHE CG CB CD1 . PHE CD1 CG CE1 . PHE HD1 CD1 . . PHE CE1 CD1 CZ . PHE HE1 CE1 . . PHE CZ CE1 CE2 . PHE HZ CZ . . PHE CE2 CZ CD2 . PHE HE2 CE2 . . PHE CD2 CE2 HD2 . PHE HD2 CD2 . . PHE C CA . END PHE O C . . PHE CD2 CG . ADD 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 PHE N H coval 0.860 0.020 PHE N CA coval 1.458 0.019 PHE CA HA coval 0.980 0.020 PHE CA CB coval 1.530 0.020 PHE CB HB1 coval 0.970 0.020 PHE CB HB2 coval 0.970 0.020 PHE CB CG coval 1.502 0.023 PHE CG CD2 coval 1.384 0.021 PHE CG CD1 coval 1.384 0.021 PHE CD1 HD1 coval 0.930 0.020 PHE CD1 CE1 coval 1.382 0.030 PHE CE1 HE1 coval 0.930 0.020 PHE CE1 CZ coval 1.382 0.030 PHE CZ HZ coval 0.930 0.020 PHE CZ CE2 coval 1.382 0.030 PHE CE2 HE2 coval 0.930 0.020 PHE CE2 CD2 coval 1.382 0.030 PHE CD2 HD2 coval 0.930 0.020 PHE CA C coval 1.525 0.021 PHE 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 PHE H N CA 114.000 3.000 PHE HA CA CB 109.000 3.000 PHE CB CA C 110.100 1.900 PHE HA CA C 109.000 3.000 PHE N CA HA 110.000 3.000 PHE N CA CB 110.500 1.700 PHE HB1 CB HB2 110.000 3.000 PHE HB2 CB CG 108.000 3.000 PHE HB1 CB CG 108.000 3.000 PHE CA CB HB1 109.000 3.000 PHE CA CB HB2 109.000 3.000 PHE CA CB CG 113.800 1.000 PHE CB CG CD2 120.700 1.700 PHE CD1 CG CD2 118.600 1.500 PHE CB CG CD1 120.700 1.700 PHE HD1 CD1 CE1 119.850 3.000 PHE CG CD1 HD1 119.850 3.000 PHE CG CD1 CE1 120.700 1.700 PHE CG CD2 HD2 119.850 3.000 PHE CG CD2 CE2 120.700 1.700 PHE HE1 CE1 CZ 119.850 3.000 PHE CD1 CE1 HE1 119.850 3.000 PHE CD1 CE1 CZ 120.000 1.800 PHE HZ CZ CE2 119.850 3.000 PHE CE1 CZ HZ 119.850 3.000 PHE CE1 CZ CE2 120.000 1.800 PHE HE2 CE2 CD2 119.850 3.000 PHE CZ CE2 HE2 119.850 3.000 PHE CZ CE2 CD2 120.000 1.800 PHE CE2 CD2 HD2 119.850 3.000 PHE N CA C 111.200 2.800 PHE 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 PHE chi1 N CA CB CG 180.000 15.000 3 PHE chi2 CA CB CG CD1 90.000 20.000 2 PHE CONST_01 CB CG CD1 CE1 180.000 0.000 0 PHE CONST_02 CG CD1 CE1 CZ 0.000 0.000 0 PHE CONST_03 CD1 CE1 CZ CE2 0.000 0.000 0 PHE CONST_04 CE1 CZ CE2 CD2 0.000 0.000 0 PHE CONST_05 CZ CE2 CD2 CG 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 PHE chir_01 CA N CB C 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 PHE plan CB 0.020 PHE plan CG 0.020 PHE plan CD1 0.020 PHE plan CE1 0.020 PHE plan CZ 0.020 PHE plan CE2 0.020 PHE plan CD2 0.020 PHE plan HD1 0.020 PHE plan HE1 0.020 PHE plan HZ 0.020 PHE plan HE2 0.020 PHE plan HD2 0.020