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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
2PG 2PG '2-PHOSPHOGLYCERIC ACID ' non-polymer 15 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2PG
#
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
2PG O4P O OP -0.666 0.000 0.000 0.000
2PG P P P 0.000 -0.674 0.682 -1.170
2PG O2P O OP -0.666 -0.253 0.009 -2.458
2PG O3P O OP -0.666 -0.267 2.139 -1.207
2PG O1P O O2 0.000 -2.272 0.574 -1.007
2PG C2 C CH1 0.000 -2.591 -0.817 -0.979
2PG H2 H H 0.000 -1.669 -1.406 -1.076
2PG C1 C C 0.000 -3.266 -1.152 0.326
2PG O2 O OC -0.500 -3.633 -2.325 0.558
2PG O1 O OC -0.500 -3.461 -0.256 1.177
2PG C3 C CH2 0.000 -3.532 -1.147 -2.139
2PG H31 H H 0.000 -4.449 -0.562 -2.041
2PG H32 H H 0.000 -3.777 -2.211 -2.116
2PG O3 O OH1 0.000 -2.891 -0.830 -3.377
2PG H3 H H 0.000 -3.486 -1.039 -4.110
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
2PG O4P n/a P START
2PG P O4P O1P .
2PG O2P P . .
2PG O3P P . .
2PG O1P P C2 .
2PG C2 O1P C3 .
2PG H2 C2 . .
2PG C1 C2 O1 .
2PG O2 C1 . .
2PG O1 C1 . .
2PG C3 C2 O3 .
2PG H31 C3 . .
2PG H32 C3 . .
2PG O3 C3 H3 .
2PG H3 O3 . 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
2PG C1 C2 single 1.500 0.020
2PG O1 C1 deloc 1.250 0.020
2PG O2 C1 deloc 1.250 0.020
2PG C3 C2 single 1.524 0.020
2PG C2 O1P single 1.426 0.020
2PG H2 C2 single 1.099 0.020
2PG O3 C3 single 1.432 0.020
2PG H31 C3 single 1.092 0.020
2PG H32 C3 single 1.092 0.020
2PG O1P P single 1.610 0.020
2PG O2P P deloc 1.510 0.020
2PG O3P P deloc 1.510 0.020
2PG P O4P deloc 1.510 0.020
2PG H3 O3 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
2PG O4P P O2P 119.900 3.000
2PG O4P P O3P 119.900 3.000
2PG O4P P O1P 108.200 3.000
2PG O2P P O3P 119.900 3.000
2PG O2P P O1P 108.200 3.000
2PG O3P P O1P 108.200 3.000
2PG P O1P C2 120.500 3.000
2PG O1P C2 H2 109.470 3.000
2PG O1P C2 C1 109.470 3.000
2PG O1P C2 C3 109.470 3.000
2PG H2 C2 C1 108.810 3.000
2PG H2 C2 C3 108.340 3.000
2PG C1 C2 C3 109.470 3.000
2PG C2 C1 O2 118.500 3.000
2PG C2 C1 O1 118.500 3.000
2PG O2 C1 O1 123.000 3.000
2PG C2 C3 H31 109.470 3.000
2PG C2 C3 H32 109.470 3.000
2PG C2 C3 O3 109.470 3.000
2PG H31 C3 H32 107.900 3.000
2PG H31 C3 O3 109.470 3.000
2PG H32 C3 O3 109.470 3.000
2PG C3 O3 H3 109.470 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
2PG var_1 O4P P O1P C2 -59.962 20.000 1
2PG var_2 P O1P C2 C3 -120.052 20.000 1
2PG var_3 O1P C2 C1 O1 -0.042 20.000 3
2PG var_4 O1P C2 C3 O3 59.987 20.000 3
2PG var_5 C2 C3 O3 H3 -179.998 20.000 1
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
2PG chir_01 C2 C1 C3 O1P negativ
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
2PG plan-1 C1 0.020
2PG plan-1 C2 0.000
2PG plan-1 O1 0.000
2PG plan-1 O2 0.000
# ------------------------------------------------------
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