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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
GPF GPF 'N-(phosphonomethyl)glycine ' non-polymer 17 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GPF
#
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
GPF O5 O OC -0.500 0.000 0.000 0.000
GPF C3 C C 0.000 -1.132 0.533 0.020
GPF O4 O OC -0.500 -1.294 1.634 0.591
GPF C2 C CH2 0.000 -2.299 -0.153 -0.642
GPF H2 H H 0.000 -2.457 -1.129 -0.180
GPF H2A H H 0.000 -2.087 -0.285 -1.705
GPF N1 N NH1 0.000 -3.506 0.669 -0.480
GPF HN1 H H 0.000 -3.533 1.556 0.003
GPF C1 C CH2 0.000 -4.667 0.031 -1.114
GPF H1 H H 0.000 -4.326 -0.635 -1.910
GPF H1A H H 0.000 -5.317 0.799 -1.538
GPF P1 P P 0.000 -5.589 -0.930 0.130
GPF O2 O O 0.000 -5.947 -0.051 1.266
GPF O3 O OH1 0.000 -6.931 -1.520 -0.534
GPF HO3 H H 0.000 -7.536 -2.058 -0.005
GPF O1 O OH1 0.000 -4.672 -2.142 0.659
GPF HO1 H H 0.000 -4.351 -2.812 0.039
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
GPF O5 n/a C3 START
GPF C3 O5 C2 .
GPF O4 C3 . .
GPF C2 C3 N1 .
GPF H2 C2 . .
GPF H2A C2 . .
GPF N1 C2 C1 .
GPF HN1 N1 . .
GPF C1 N1 P1 .
GPF H1 C1 . .
GPF H1A C1 . .
GPF P1 C1 O1 .
GPF O2 P1 . .
GPF O3 P1 HO3 .
GPF HO3 O3 . .
GPF O1 P1 HO1 .
GPF 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
GPF P1 C1 single 1.812 0.020
GPF C1 N1 single 1.450 0.020
GPF H1 C1 single 1.092 0.020
GPF H1A C1 single 1.092 0.020
GPF N1 C2 single 1.450 0.020
GPF C2 C3 single 1.510 0.020
GPF H2 C2 single 1.092 0.020
GPF H2A C2 single 1.092 0.020
GPF O4 C3 deloc 1.250 0.020
GPF C3 O5 deloc 1.250 0.020
GPF O1 P1 single 1.610 0.020
GPF HO1 O1 single 0.967 0.020
GPF O2 P1 double 1.480 0.020
GPF O3 P1 single 1.610 0.020
GPF HO3 O3 single 0.967 0.020
GPF HN1 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
GPF O5 C3 O4 123.000 3.000
GPF O5 C3 C2 118.500 3.000
GPF O4 C3 C2 118.500 3.000
GPF C3 C2 H2 109.470 3.000
GPF C3 C2 H2A 109.470 3.000
GPF C3 C2 N1 111.600 3.000
GPF H2 C2 H2A 107.900 3.000
GPF H2 C2 N1 109.470 3.000
GPF H2A C2 N1 109.470 3.000
GPF C2 N1 HN1 118.500 3.000
GPF C2 N1 C1 120.000 3.000
GPF HN1 N1 C1 118.500 3.000
GPF N1 C1 H1 109.470 3.000
GPF N1 C1 H1A 109.470 3.000
GPF N1 C1 P1 109.500 3.000
GPF H1 C1 H1A 107.900 3.000
GPF H1 C1 P1 109.500 3.000
GPF H1A C1 P1 109.500 3.000
GPF C1 P1 O2 109.500 3.000
GPF C1 P1 O3 109.500 3.000
GPF C1 P1 O1 109.500 3.000
GPF O2 P1 O3 109.500 3.000
GPF O2 P1 O1 109.500 3.000
GPF O3 P1 O1 109.500 3.000
GPF P1 O3 HO3 120.000 3.000
GPF 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
GPF var_1 O5 C3 C2 N1 -179.989 20.000 3
GPF var_2 C3 C2 N1 C1 -179.957 20.000 3
GPF var_3 C2 N1 C1 P1 94.959 20.000 3
GPF var_4 N1 C1 P1 O1 -64.953 20.000 1
GPF var_5 C1 P1 O3 HO3 179.979 20.000 1
GPF var_6 C1 P1 O1 HO1 -60.070 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
GPF plan-1 C3 0.020
GPF plan-1 C2 0.020
GPF plan-1 O4 0.020
GPF plan-1 O5 0.020
GPF plan-2 N1 0.020
GPF plan-2 C1 0.020
GPF plan-2 C2 0.020
GPF plan-2 HN1 0.020
# ------------------------------------------------------
|
