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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
PCT PCT 'PHOSPHONOACETAMIDE ' non-polymer 14 8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PCT
#
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
PCT O1 O O 0.000 0.000 0.000 0.000
PCT C1 C C 0.000 -0.529 -0.255 -1.061
PCT N1 N NH2 0.000 0.010 0.197 -2.209
PCT HN12 H H 0.000 -0.429 -0.014 -3.097
PCT HN11 H H 0.000 0.858 0.750 -2.191
PCT C1P C CH2 0.000 -1.791 -1.079 -1.093
PCT H1P1 H H 0.000 -1.795 -1.772 -0.249
PCT H1P2 H H 0.000 -1.833 -1.645 -2.027
PCT P P P 0.000 -3.238 0.022 -0.984
PCT O1P O O 0.000 -3.232 0.961 -2.127
PCT O3P O OH1 0.000 -3.176 0.853 0.393
PCT HOP3 H H 0.000 -3.173 0.386 1.240
PCT O2P O OH1 0.000 -4.586 -0.857 -1.019
PCT HOP2 H H 0.000 -5.448 -0.422 -0.970
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
PCT O1 n/a C1 START
PCT C1 O1 C1P .
PCT N1 C1 HN11 .
PCT HN12 N1 . .
PCT HN11 N1 . .
PCT C1P C1 P .
PCT H1P1 C1P . .
PCT H1P2 C1P . .
PCT P C1P O2P .
PCT O1P P . .
PCT O3P P HOP3 .
PCT HOP3 O3P . .
PCT O2P P HOP2 .
PCT HOP2 O2P . 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
PCT O1P P double 1.480 0.020
PCT O2P P single 1.610 0.020
PCT O3P P single 1.610 0.020
PCT P C1P single 1.812 0.020
PCT HOP2 O2P single 0.967 0.020
PCT HOP3 O3P single 0.967 0.020
PCT C1P C1 single 1.510 0.020
PCT H1P1 C1P single 1.092 0.020
PCT H1P2 C1P single 1.092 0.020
PCT C1 O1 double 1.220 0.020
PCT N1 C1 single 1.332 0.020
PCT HN11 N1 single 1.010 0.020
PCT HN12 N1 single 1.010 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
PCT O1 C1 N1 123.000 3.000
PCT O1 C1 C1P 120.500 3.000
PCT N1 C1 C1P 116.500 3.000
PCT C1 N1 HN12 120.000 3.000
PCT C1 N1 HN11 120.000 3.000
PCT HN12 N1 HN11 120.000 3.000
PCT C1 C1P H1P1 109.470 3.000
PCT C1 C1P H1P2 109.470 3.000
PCT C1 C1P P 109.500 3.000
PCT H1P1 C1P H1P2 107.900 3.000
PCT H1P1 C1P P 109.500 3.000
PCT H1P2 C1P P 109.500 3.000
PCT C1P P O1P 109.500 3.000
PCT C1P P O3P 109.500 3.000
PCT C1P P O2P 109.500 3.000
PCT O1P P O3P 109.500 3.000
PCT O1P P O2P 109.500 3.000
PCT O3P P O2P 109.500 3.000
PCT P O3P HOP3 120.000 3.000
PCT P O2P HOP2 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
PCT CONST_1 O1 C1 N1 HN11 0.000 0.000 0
PCT var_1 O1 C1 C1P P 90.070 20.000 3
PCT var_2 C1 C1P P O2P 179.943 20.000 1
PCT var_3 C1P P O3P HOP3 -59.983 20.000 1
PCT var_4 C1P P O2P HOP2 179.983 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
PCT plan-1 C1 0.020
PCT plan-1 C1P 0.020
PCT plan-1 O1 0.020
PCT plan-1 N1 0.020
PCT plan-1 HN12 0.020
PCT plan-1 HN11 0.020
PCT plan-2 N1 0.020
PCT plan-2 C1 0.020
PCT plan-2 HN11 0.020
PCT plan-2 HN12 0.020
# ------------------------------------------------------
|
