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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
S4H S4H 'trithiosulfurous acid ' non-polymer 6 4 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_S4H
#
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
S4H S3 S S1 0.000 0.000 0.000 0.000
S4H S2 S S3 0.000 -1.455 -0.653 0.841
S4H S4 S SH1 0.000 -3.001 0.000 -0.337
S4H HS4 H H 0.000 -3.184 1.313 -0.172
S4H S1 S SH1 0.000 -1.371 -2.657 0.421
S4H HS1 H H 0.000 -0.394 -3.236 1.124
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
S4H S3 n/a S2 START
S4H S2 S3 S1 .
S4H S4 S2 HS4 .
S4H HS4 S4 . .
S4H S1 S2 HS1 .
S4H HS1 S1 . 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
S4H S1 S2 single 1.970 0.020
S4H HS1 S1 single 1.330 0.020
S4H S4 S2 single 1.970 0.020
S4H S2 S3 double 1.845 0.020
S4H HS4 S4 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
S4H S3 S2 S4 103.027 3.000
S4H S3 S2 S1 103.027 3.000
S4H S4 S2 S1 102.993 3.000
S4H S2 S4 HS4 109.500 3.000
S4H S2 S1 HS1 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
S4H var_1 S3 S2 S4 HS4 -73.092 20.000 1
S4H var_2 S3 S2 S1 HS1 73.092 20.000 1
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
S4H chir_01 S2 S1 S3 S4 negativ
# ------------------------------------------------------
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