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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
PC4 PC4 'TETRACHLOROPLATINATE(II) ' non-polymer 5 5 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PC4
#
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
PC4 CL4 CL CL 0.000 0.000 0.000 0.000
PC4 PT PT PT -2.000 1.965 0.340 1.158
PC4 CL1 CL CL 0.000 0.550 1.109 2.483
PC4 CL2 CL CL 0.000 3.525 0.887 2.677
PC4 CL3 CL CL 0.000 3.509 -0.051 -0.423
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
PC4 CL4 n/a PT START
PC4 PT CL4 CL3 .
PC4 CL1 PT . .
PC4 CL2 PT . .
PC4 CL3 PT . 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
PC4 CL1 PT single 2.425 0.020
PC4 CL2 PT single 2.425 0.020
PC4 CL3 PT single 2.425 0.020
PC4 PT CL4 single 2.425 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
PC4 CL4 PT CL1 90.000 3.000
PC4 CL4 PT CL2 180.000 3.000
PC4 CL4 PT CL3 90.000 3.000
PC4 CL1 PT CL2 90.000 3.000
PC4 CL1 PT CL3 180.000 3.000
PC4 CL2 PT CL3 90.000 3.000
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
PC4 chir_01 PT CL4 CL2 CL1 cross2
# ------------------------------------------------------
|
