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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
PPF PPF 'PHOSPHONOFORMIC ACID ' non-polymer 10 7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PPF
#
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
PPF O5 O O 0.000 0.000 0.000 0.000
PPF C1 C C 0.000 -0.641 -0.062 -1.022
PPF O4 O OH1 0.000 -0.013 -0.179 -2.201
PPF HO4 H H 0.000 0.944 -0.197 -2.059
PPF P1 P P 0.000 -2.453 0.002 -0.961
PPF O3 O O 0.000 -3.009 -1.240 -1.542
PPF O2 O OH1 0.000 -2.974 1.268 -1.806
PPF HO2 H H 0.000 -2.700 2.162 -1.557
PPF O1 O OH1 0.000 -2.933 0.141 0.568
PPF HO1 H H 0.000 -3.877 0.188 0.775
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
PPF O5 n/a C1 START
PPF C1 O5 P1 .
PPF O4 C1 HO4 .
PPF HO4 O4 . .
PPF P1 C1 O1 .
PPF O3 P1 . .
PPF O2 P1 HO2 .
PPF HO2 O2 . .
PPF O1 P1 HO1 .
PPF HO1 O1 . 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
PPF O4 C1 single 1.330 0.020
PPF C1 O5 double 1.220 0.020
PPF P1 C1 single 1.715 0.020
PPF O1 P1 single 1.610 0.020
PPF HO1 O1 single 0.967 0.020
PPF O2 P1 single 1.610 0.020
PPF HO2 O2 single 0.967 0.020
PPF O3 P1 double 1.480 0.020
PPF HO4 O4 single 0.967 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
PPF O5 C1 O4 119.000 3.000
PPF O5 C1 P1 120.000 3.000
PPF O4 C1 P1 120.000 3.000
PPF C1 O4 HO4 109.470 3.000
PPF C1 P1 O3 109.500 3.000
PPF C1 P1 O2 109.500 3.000
PPF C1 P1 O1 109.500 3.000
PPF O3 P1 O2 109.500 3.000
PPF O3 P1 O1 109.500 3.000
PPF O2 P1 O1 109.500 3.000
PPF P1 O2 HO2 120.000 3.000
PPF P1 O1 HO1 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
PPF var_1 O5 C1 O4 HO4 -0.021 20.000 1
PPF var_2 O5 C1 P1 O1 -0.066 20.000 1
PPF var_3 C1 P1 O2 HO2 -60.026 20.000 1
PPF var_4 C1 P1 O1 HO1 -179.980 20.000 1
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
PPF plan-1 C1 0.020
PPF plan-1 O4 0.000
PPF plan-1 O5 0.000
PPF plan-1 P1 0.000
# ------------------------------------------------------
|
