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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
3PG 3PG '3-PHOSPHOGLYCERIC ACID ' non-polymer 15 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3PG
#
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
3PG O4P O OP -0.666 0.000 0.000 0.000
3PG P P P 0.000 -0.462 -0.306 -1.408
3PG O2P O OP -0.666 -0.730 -1.790 -1.537
3PG O3P O OP -0.666 0.613 0.099 -2.392
3PG O1P O O2 0.000 -1.813 0.512 -1.719
3PG C3 C CH2 0.000 -2.783 0.086 -0.763
3PG H31 H H 0.000 -2.421 0.302 0.244
3PG H32 H H 0.000 -2.948 -0.988 -0.866
3PG C2 C CH1 0.000 -4.098 0.831 -1.004
3PG H2 H H 0.000 -3.930 1.912 -0.901
3PG O3 O OH1 0.000 -4.571 0.546 -2.322
3PG HO3 H H 0.000 -4.718 -0.405 -2.413
3PG C1 C C 0.000 -5.122 0.383 0.004
3PG O1 O OC -0.500 -6.189 -0.147 -0.379
3PG O2 O OC -0.500 -4.907 0.539 1.226
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
3PG O4P n/a P START
3PG P O4P O1P .
3PG O2P P . .
3PG O3P P . .
3PG O1P P C3 .
3PG C3 O1P C2 .
3PG H31 C3 . .
3PG H32 C3 . .
3PG C2 C3 C1 .
3PG H2 C2 . .
3PG O3 C2 HO3 .
3PG HO3 O3 . .
3PG C1 C2 O2 .
3PG O1 C1 . .
3PG O2 C1 . 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
3PG O1 C1 deloc 1.250 0.020
3PG O2 C1 deloc 1.250 0.020
3PG C1 C2 single 1.500 0.020
3PG O3 C2 single 1.432 0.020
3PG C2 C3 single 1.524 0.020
3PG H2 C2 single 1.099 0.020
3PG HO3 O3 single 0.967 0.020
3PG C3 O1P single 1.426 0.020
3PG H31 C3 single 1.092 0.020
3PG H32 C3 single 1.092 0.020
3PG O1P P single 1.610 0.020
3PG O2P P deloc 1.510 0.020
3PG O3P P deloc 1.510 0.020
3PG P O4P 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
3PG O4P P O2P 119.900 3.000
3PG O4P P O3P 119.900 3.000
3PG O4P P O1P 108.200 3.000
3PG O2P P O3P 119.900 3.000
3PG O2P P O1P 108.200 3.000
3PG O3P P O1P 108.200 3.000
3PG P O1P C3 120.500 3.000
3PG O1P C3 H31 109.470 3.000
3PG O1P C3 H32 109.470 3.000
3PG O1P C3 C2 109.470 3.000
3PG H31 C3 H32 107.900 3.000
3PG H31 C3 C2 109.470 3.000
3PG H32 C3 C2 109.470 3.000
3PG C3 C2 H2 108.340 3.000
3PG C3 C2 O3 109.470 3.000
3PG C3 C2 C1 109.470 3.000
3PG H2 C2 O3 109.470 3.000
3PG H2 C2 C1 108.810 3.000
3PG O3 C2 C1 109.470 3.000
3PG C2 O3 HO3 109.470 3.000
3PG C2 C1 O1 118.500 3.000
3PG C2 C1 O2 118.500 3.000
3PG O1 C1 O2 123.000 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
3PG var_1 O4P P O1P C3 -59.981 20.000 1
3PG var_2 P O1P C3 C2 179.972 20.000 1
3PG var_3 O1P C3 C2 C1 -179.971 20.000 3
3PG var_4 C3 C2 O3 HO3 60.022 20.000 1
3PG var_5 C3 C2 C1 O2 59.992 20.000 3
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
3PG chir_01 C2 C1 O3 C3 positiv
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
3PG plan-1 C1 0.020
3PG plan-1 O1 0.000
3PG plan-1 O2 0.000
3PG plan-1 C2 0.000
# ------------------------------------------------------
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