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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
PHS PHS 'PHOSPHONIC ACID ' non-polymer 7 4 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PHS
#
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
PHS O1P O O 0.000 0.000 0.000 0.000
PHS P P P 0.000 -0.547 0.703 1.212
PHS HP1 H H 0.000 0.344 1.670 1.642
PHS O3P O OH1 0.000 -2.006 1.367 0.952
PHS HO3P H H 0.000 -2.702 0.858 0.509
PHS O2P O OH1 0.000 -0.881 -0.325 2.425
PHS HO2P H H 0.000 -0.804 -0.034 3.346
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
PHS O1P n/a P START
PHS P O1P O2P .
PHS HP1 P . .
PHS O3P P HO3P .
PHS HO3P O3P . .
PHS O2P P HO2P .
PHS HO2P O2P . 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
PHS P O1P double 1.480 0.020
PHS O2P P single 1.610 0.020
PHS O3P P single 1.610 0.020
PHS HO2P O2P single 0.967 0.020
PHS HO3P O3P single 0.967 0.020
PHS HP1 P single 1.383 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
PHS O1P P HP1 109.500 3.000
PHS O1P P O3P 109.500 3.000
PHS O1P P O2P 109.500 3.000
PHS HP1 P O3P 109.500 3.000
PHS HP1 P O2P 109.500 3.000
PHS O3P P O2P 109.500 3.000
PHS P O3P HO3P 120.000 3.000
PHS P O2P HO2P 120.000 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
PHS var_1 O1P P O3P HO3P 46.464 20.000 1
PHS var_2 O1P P O2P HO2P 149.106 20.000 1
# ------------------------------------------------------
|
