global_
_lib_name         ?
_lib_version      ?
_lib_update       ?
# ------------------------------------------------
#
# ---   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
BCT      BCT 'BICARBONATE ION                     ' non-polymer         5   4 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_BCT
#
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
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 BCT           O2     O    OC       -1.000      0.000    0.000    0.000
 BCT           C      C    C         0.000     -0.858    0.950    0.000
 BCT           O1     O    OC        0.000     -2.109    0.681    0.000
 BCT           O3     O    OH1       0.000     -0.445    2.229    0.000
 BCT           HO3    H    H         0.000     -1.212    2.820    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
 BCT      O2     n/a    C      START
 BCT      C      O2     O3     .
 BCT      O1     C      .      .
 BCT      O3     C      HO3    .
 BCT      HO3    O3     .      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
 BCT      O1     C         deloc       1.250    0.020
 BCT      C      O2        deloc       1.250    0.020
 BCT      O3     C         single      1.330    0.020
 BCT      HO3    O3        single      0.967    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
 BCT      O2     C      O1      123.000    3.000
 BCT      O2     C      O3      120.000    3.000
 BCT      O1     C      O3      120.000    3.000
 BCT      C      O3     HO3     109.470    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
 BCT      var_1    O2     C      O3     HO3      180.000   20.000   1
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
 BCT      plan-1    C         0.020
 BCT      plan-1    O1        0.000
 BCT      plan-1    O2        0.000
 BCT      plan-1    O3        0.000
# ------------------------------------------------------
