global_
_lib_name         mon_lib
_lib_version      3.1
_lib_update       16/07/00
#
#
# ---   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     .        .
DEL-O1H      BEN-MAF-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_DEL-O1H
#
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
DEL-O1H  delete   H13    .      .    .       0.000
#
#
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
#
