# # Description of the monomer MAF and its ling to GLU. This ling requres mdification of # GLU as well as MAF. # global_ _lib_name mon_lib _lib_version 3.1 _lib_update 16/07/00 # # # --- LIST OF MONOMERS --- # 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 MAF MAF '2-deoxy-2-fluoro mannoside ' D-pyranose 12 12 . # # # --- LIST OF MODIFICATIONS ------- # data_mod_list loop_ _chem_mod.id _chem_mod.name _chem_mod.comp_id _chem_mod.group_id GLU-MOD GLU-covalent-bond . . # # # --- LIST OF LINKS --- # data_link_list loop_ _chem_link.id _chem_link.comp_id_1 _chem_link.mod_id_1 _chem_link.group_comp_1 _chem_link.comp_id_2 _chem_link.mod_id_2 _chem_link.group_comp_2 _chem_link.name GLU-MAF GLU GLU-MOD . MAF DEL-O1 . bond_GLU-OE2_=_MAF-C1 # # # --- DESCRIPTION OF LINKS --- # data_link_GLU-MAF # loop_ _chem_link_bond.link_id _chem_link_bond.atom_1_comp_id _chem_link_bond.atom_id_1 _chem_link_bond.atom_2_comp_id _chem_link_bond.atom_id_2 _chem_link_bond.type _chem_link_bond.value_dist _chem_link_bond.value_dist_esd GLU-MAF 1 OE2 2 C1 single 1.435 0.010 loop_ _chem_link_angle.link_id _chem_link_angle.atom_1_comp_id _chem_link_angle.atom_id_1 _chem_link_angle.atom_2_comp_id _chem_link_angle.atom_id_2 _chem_link_angle.atom_3_comp_id _chem_link_angle.atom_id_3 _chem_link_angle.value_angle _chem_link_angle.value_angle_esd GLU-MAF 1 CD 1 OE2 2 C1 117.500 1.00 GLU-MAF 1 OE2 2 C1 2 O5 109.470 2.50 GLU-MAF 1 OE2 2 C1 2 C2 109.470 2.50 GLU-MAF 1 OE2 2 C1 2 H1 109.470 2.50 loop_ _chem_link_chir.link_id _chem_link_chir.atom_centre_comp_id _chem_link_chir.atom_id_centre _chem_link_chir.atom_1_comp_id _chem_link_chir.atom_id_1 _chem_link_chir.atom_2_comp_id _chem_link_chir.atom_id_2 _chem_link_chir.atom_3_comp_id _chem_link_chir.atom_id_3 _chem_link_chir.volume_sign GLU-MAF 2 C1 2 C2 2 O5 1 OE2 positive # # --- DESCRIPTION OF MODIFICATIONS --- # data_mod_GLU-MOD # loop_ _chem_mod_atom.mod_id _chem_mod_atom.function _chem_mod_atom.atom_id _chem_mod_atom.new_atom_id _chem_mod_atom.new_type_symbol _chem_mod_atom.new_type_energy _chem_mod_atom.new_partial_charge GLU-MOD change OE1 OE1 . OC 0.340 GLU-MOD change OE2 OE2 . O2 -0.350 GLU-MOD change CD CD . C 0.000 loop_ _chem_mod_bond.mod_id _chem_mod_bond.function _chem_mod_bond.atom_id_1 _chem_mod_bond.atom_id_2 _chem_mod_bond.new_type _chem_mod_bond.new_value_dist _chem_mod_bond.new_value_dist_esd GLU-MOD change CD OE1 double 1.199 0.010 GLU-MOD change CD OE2 single 1.351 0.010 loop_ _chem_mod_angle.mod_id _chem_mod_angle.function _chem_mod_angle.atom_id_1 _chem_mod_angle.atom_id_2 _chem_mod_angle.atom_id_3 _chem_mod_angle.new_value_angle _chem_mod_angle.new_value_angle_esd GLU-MOD change CD OE2 C1 117.500 1.00 GLU-MOD change OE2 CD OE1 122.600 3.00 # # # --- DESCRIPTION OF MONOMERS --- # data_comp_MAF # 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 MAF O1 O O 0.000 MAF C1 C CR6 0.000 MAF C2 C CR6 0.000 MAF F2 F F 0.000 MAF C3 C CR6 0.000 MAF O3 O O 0.000 MAF C4 C CR6 0.000 MAF O4 O O 0.000 MAF C5 C CR6 0.000 MAF O5 O O 0.000 MAF C6 C C 0.000 MAF O6 O O 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 MAF O1 n/a C1 START MAF C1 O1 C2 . MAF C2 C1 C3 . MAF F2 C2 . . MAF C3 C2 C4 . MAF O3 C3 . . MAF C4 C3 C5 . MAF O4 C4 . . MAF C5 C4 C6 . MAF O5 C5 . . MAF C6 C5 O6 . MAF O6 C6 . END MAF C1 O5 . 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 MAF C2 C1 single 1.519 0.020 MAF C1 O5 single 1.411 0.020 MAF C1 O1 single 1.415 0.020 MAF C3 C2 single 1.514 0.020 MAF F2 C2 single 1.392 0.020 MAF C4 C3 single 1.530 0.020 MAF O3 C3 single 1.423 0.020 MAF C5 C4 single 1.532 0.020 MAF O4 C4 single 1.413 0.020 MAF C6 C5 single 1.531 0.020 MAF O5 C5 single 1.414 0.020 MAF O6 C6 single 1.415 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 MAF O1 C1 C2 107.557 3.000 MAF O1 C1 O5 104.957 3.000 MAF C2 C1 O5 111.239 3.000 MAF C1 C2 F2 110.011 3.000 MAF C1 C2 C3 107.803 3.000 MAF F2 C2 C3 109.897 3.000 MAF C2 C3 O3 109.751 3.000 MAF C2 C3 C4 111.667 3.000 MAF O3 C3 C4 106.546 3.000 MAF C3 C4 O4 107.906 3.000 MAF C3 C4 C5 109.242 3.000 MAF O4 C4 C5 111.458 3.000 MAF C4 C5 O5 108.234 3.000 MAF C4 C5 C6 113.423 3.000 MAF O5 C5 C6 106.325 3.000 MAF C5 O5 C1 115.271 3.000 MAF C5 C6 O6 109.584 3.000 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 MAF chir_01 C1 C2 O5 O1 anomer MAF chir_02 C2 C1 C3 F2 positiv MAF chir_03 C3 C2 C4 O3 positiv MAF chir_04 C4 C3 C5 O4 negativ MAF chir_05 C5 C4 C6 O5 negativ #