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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
PS5 PS5 'PENTASULFIDE-SULFUR ' non-polymer 5 5 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PS5
#
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
PS5 S5 S S1 -1.000 0.000 0.000 0.000
PS5 S4 S S2 0.000 -1.604 1.265 -0.176
PS5 S3 S S2 0.000 -2.847 0.105 -1.322
PS5 S2 S S2 0.000 -3.745 -1.011 0.146
PS5 S1 S S1 -1.000 -5.254 0.266 0.691
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
PS5 S5 n/a S4 START
PS5 S4 S5 S3 .
PS5 S3 S4 S2 .
PS5 S2 S3 S1 .
PS5 S1 S2 . 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
PS5 S1 S2 single 1.900 0.020
PS5 S2 S3 single 2.000 0.020
PS5 S3 S4 single 2.000 0.020
PS5 S4 S5 single 1.900 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
PS5 S5 S4 S3 99.986 3.000
PS5 S4 S3 S2 99.994 3.000
PS5 S3 S2 S1 99.986 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
PS5 var_1 S5 S4 S3 S2 84.977 20.000 1
PS5 var_2 S4 S3 S2 S1 84.977 20.000 1
# ------------------------------------------------------
|
