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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
2PO 2PO 'PHOSPHONATE ' non-polymer 5 4 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2PO
#
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
2PO O3P O OP 0.000 0.000 0.000 0.000
2PO P P P 0.000 -1.290 0.811 -0.100
2PO HP H H 0.000 -0.925 2.112 0.306
2PO O1P O OP -1.000 -2.365 0.384 0.895
2PO O2P O OP -1.000 -1.802 0.982 -1.527
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
2PO O3P n/a P START
2PO P O3P O2P .
2PO HP P . .
2PO O1P P . .
2PO O2P 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
2PO O1P P deloc 1.510 0.020
2PO O2P P deloc 1.510 0.020
2PO P O3P deloc 1.510 0.020
2PO HP 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
2PO O3P P HP 109.500 3.000
2PO O3P P O1P 119.900 3.000
2PO O3P P O2P 119.900 3.000
2PO HP P O1P 109.500 3.000
2PO HP P O2P 109.500 3.000
2PO O1P P O2P 119.900 3.000
# ------------------------------------------------------
|
