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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
PPV PPV 'PYROPHOSPHATE ' non-polymer 9 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PPV
#
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
PPV O32 O OP -0.666 0.000 0.000 0.000
PPV P2 P P 0.000 -0.508 -0.322 1.388
PPV O12 O OP -0.666 0.341 -1.418 1.995
PPV O22 O OP -0.666 -0.430 0.914 2.256
PPV OPP O O2 0.000 -2.038 -0.818 1.298
PPV P1 P P 0.000 -2.879 0.391 0.647
PPV O11 O OP -0.666 -4.333 -0.012 0.533
PPV O21 O OP -0.666 -2.332 0.702 -0.729
PPV O31 O OP -0.666 -2.763 1.616 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
PPV O32 n/a P2 START
PPV P2 O32 OPP .
PPV O12 P2 . .
PPV O22 P2 . .
PPV OPP P2 P1 .
PPV P1 OPP O31 .
PPV O11 P1 . .
PPV O21 P1 . .
PPV O31 P1 . 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
PPV O11 P1 deloc 1.510 0.020
PPV O21 P1 deloc 1.510 0.020
PPV O31 P1 deloc 1.510 0.020
PPV P1 OPP single 1.610 0.020
PPV OPP P2 single 1.610 0.020
PPV O12 P2 deloc 1.510 0.020
PPV O22 P2 deloc 1.510 0.020
PPV P2 O32 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
PPV O32 P2 O12 119.900 3.000
PPV O32 P2 O22 119.900 3.000
PPV O32 P2 OPP 108.200 3.000
PPV O12 P2 O22 119.900 3.000
PPV O12 P2 OPP 108.200 3.000
PPV O22 P2 OPP 108.200 3.000
PPV P2 OPP P1 120.500 3.000
PPV OPP P1 O11 108.200 3.000
PPV OPP P1 O21 108.200 3.000
PPV OPP P1 O31 108.200 3.000
PPV O11 P1 O21 119.900 3.000
PPV O11 P1 O31 119.900 3.000
PPV O21 P1 O31 119.900 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
PPV var_1 O32 P2 OPP P1 -59.994 20.000 1
PPV var_2 P2 OPP P1 O31 -60.100 20.000 1
# ------------------------------------------------------
|
