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
KCS      KCS 'carbonotrithioic acid               ' non-polymer         6   4 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_KCS
#
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
 KCS           SAC    S    S1        0.000      0.000    0.000    0.000
 KCS           CAB    C    C         0.000     -1.481    0.859    0.000
 KCS           SAD    S    SH1       0.000     -1.477    2.621    0.000
 KCS           HSAD   H    H         0.000     -0.222    3.081    0.000
 KCS           SAA    S    SH1       0.000     -3.009   -0.018    0.000
 KCS           HSAA   H    H         0.000     -2.786   -1.336    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
 KCS      SAC    n/a    CAB    START
 KCS      CAB    SAC    SAA    .
 KCS      SAD    CAB    HSAD   .
 KCS      HSAD   SAD    .      .
 KCS      SAA    CAB    HSAA   .
 KCS      HSAA   SAA    .      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
 KCS      SAA    CAB       single      1.690    0.020
 KCS      HSAA   SAA       single      1.330    0.020
 KCS      CAB    SAC       double      1.565    0.020
 KCS      SAD    CAB       single      1.690    0.020
 KCS      HSAD   SAD       single      1.330    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
 KCS      SAC    CAB    SAD     120.000    3.000
 KCS      SAC    CAB    SAA     120.000    3.000
 KCS      SAD    CAB    SAA     120.000    3.000
 KCS      CAB    SAD    HSAD    109.500    3.000
 KCS      CAB    SAA    HSAA    109.500    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
 KCS      var_1    SAC    CAB    SAD    HSAD       0.000   20.000   1
 KCS      var_2    SAC    CAB    SAA    HSAA       0.000   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
 KCS      plan-1    CAB       0.020
 KCS      plan-1    SAA       0.000
 KCS      plan-1    SAC       0.000
 KCS      plan-1    SAD       0.000
# ------------------------------------------------------
