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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
# ------------------------------------------------------
|
