# 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 CBZ . 'CARBOBENZOXY GROUP ' non-polymer 17 10 . # data_comp_CBZ # 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 CBZ O1 O O 0.000 CBZ C C C 0.000 CBZ O2 O O2 0.000 CBZ C1, C CH2 0.000 CBZ H1,1 H HCH2 0.000 CBZ H1,2 H HCH2 0.000 CBZ C1 C CR6 0.000 CBZ C2 C CR16 0.000 CBZ H2 H HCR6 0.000 CBZ C3 C CR16 0.000 CBZ H3 H HCR6 0.000 CBZ C4 C CR16 0.000 CBZ H4 H HCR6 0.000 CBZ C5 C CR16 0.000 CBZ H5 H HCR6 0.000 CBZ C6 C CR16 0.000 CBZ H6 H HCR6 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 CBZ O1 n/a C START CBZ C O1 O2 . CBZ O2 C C1, . CBZ C1, O2 C1 . CBZ H1,1 C1, . . CBZ H1,2 C1, . . CBZ C1 C1, C2 . CBZ C2 C1 C3 . CBZ H2 C2 . . CBZ C3 C2 C4 . CBZ H3 C3 . . CBZ C4 C3 C5 . CBZ H4 C4 . . CBZ C5 C4 C6 . CBZ H5 C5 . . CBZ C6 C5 H6 . CBZ H6 C6 . END CBZ C1 C6 . 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 CBZ C O1 coval 1.410 0.020 CBZ O2 C coval 1.250 0.020 CBZ C1, O2 coval 1.410 0.020 CBZ H1,1 C1, coval 1.090 0.020 CBZ H1,2 C1, coval 1.090 0.020 CBZ C1 C1, coval 1.511 0.020 CBZ C1 C6 coval 1.390 0.020 CBZ C2 C1 coval 1.390 0.020 CBZ H2 C2 coval 1.090 0.020 CBZ C3 C2 coval 1.390 0.020 CBZ H3 C3 coval 1.090 0.020 CBZ C4 C3 coval 1.390 0.020 CBZ H4 C4 coval 1.090 0.020 CBZ C5 C4 coval 1.390 0.020 CBZ H5 C5 coval 1.090 0.020 CBZ C6 C5 coval 1.390 0.020 CBZ H6 C6 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 CBZ O1 C O2 119.000 3.000 CBZ C O2 C1, 120.000 3.000 CBZ O2 C1, H1,1 109.470 3.000 CBZ O2 C1, H1,2 109.470 3.000 CBZ O2 C1, C1 109.470 3.000 CBZ H1,1 C1, H1,2 107.900 3.000 CBZ H1,1 C1, C1 109.470 3.000 CBZ H1,2 C1, C1 109.470 3.000 CBZ C1, C1 C2 120.000 3.000 CBZ C1, C1 C6 120.000 3.000 CBZ C2 C1 C6 120.000 3.000 CBZ C1 C2 H2 120.000 3.000 CBZ C1 C2 C3 120.000 3.000 CBZ H2 C2 C3 120.000 3.000 CBZ C2 C3 H3 120.000 3.000 CBZ C2 C3 C4 120.000 3.000 CBZ H3 C3 C4 120.000 3.000 CBZ C3 C4 H4 120.000 3.000 CBZ C3 C4 C5 120.000 3.000 CBZ H4 C4 C5 120.000 3.000 CBZ C4 C5 H5 120.000 3.000 CBZ C4 C5 C6 120.000 3.000 CBZ H5 C5 C6 120.000 3.000 CBZ C5 C6 H6 120.000 3.000 CBZ C5 C6 C1 120.000 3.000 CBZ H6 C6 C1 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 CBZ var_1 O1 C O2 C1, -36.548 20.000 1 CBZ var_2 C O2 C1, C1 -45.422 20.000 1 CBZ var_3 O2 C1, C1 C2 -72.236 20.000 2 CBZ var_4 O2 C1, C1 C6 101.958 20.000 2 CBZ CONST_1 C1, C1 C2 C3 180.000 0.000 0 CBZ CONST_2 C1 C2 C3 C4 180.000 0.000 0 CBZ CONST_3 C2 C3 C4 C5 0.000 0.000 0 CBZ CONST_4 C3 C4 C5 C6 0.000 0.000 0 CBZ CONST_5 C4 C5 C6 C1 180.000 0.000 0 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 CBZ plan-1 C1 0.020 CBZ plan-1 C1, 0.020 CBZ plan-1 C2 0.020 CBZ plan-1 C6 0.020 CBZ plan-1 C3 0.020 CBZ plan-1 C4 0.020 CBZ plan-1 C5 0.020