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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
PI PI 'HYDROGENPHOSPHATE ION ' non-polymer 5 5 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PI
#
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
PI O4 O OP -0.750 0.000 0.000 0.000
PI P P P 0.000 0.000 0.000 0.000
PI O1 O OP -0.750 0.000 0.000 0.000
PI O2 O OP -0.750 0.000 0.000 0.000
PI O3 O OP -0.750 0.000 0.000 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
PI O4 n/a P START
PI P O4 O3 .
PI O1 P . .
PI O2 P . .
PI O3 P . 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
PI O1 P deloc 1.510 0.020
PI O2 P deloc 1.510 0.020
PI O3 P deloc 1.510 0.020
PI P O4 deloc 1.510 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
PI O4 P O1 119.900 3.000
PI O4 P O2 119.900 3.000
PI O4 P O3 119.900 3.000
PI O1 P O2 119.900 3.000
PI O1 P O3 119.900 3.000
PI O2 P O3 119.900 3.000
# ------------------------------------------------------
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