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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
PGL PGL '(aminomethyl)phosphonic acid ' non-polymer 12 6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PGL
#
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
PGL O1 O O 0.000 0.000 0.000 0.000
PGL P P P 0.000 -1.369 0.012 -0.563
PGL O3 O OH1 0.000 -2.320 -0.944 0.317
PGL H6 H H 0.000 -2.452 -0.762 1.258
PGL O2 O OH1 0.000 -1.947 1.515 -0.536
PGL HO2 H H 0.000 -2.836 1.698 -0.870
PGL C C CH2 0.000 -1.325 -0.590 -2.282
PGL H1 H H 0.000 -2.319 -0.499 -2.725
PGL H2 H H 0.000 -1.018 -1.638 -2.292
PGL N N NH2 0.000 -0.366 0.210 -3.058
PGL HN2 H H 0.000 -0.662 0.687 -3.901
PGL HN1 H H 0.000 0.598 0.289 -2.754
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
PGL O1 n/a P START
PGL P O1 C .
PGL O3 P H6 .
PGL H6 O3 . .
PGL O2 P HO2 .
PGL HO2 O2 . .
PGL C P N .
PGL H1 C . .
PGL H2 C . .
PGL N C HN1 .
PGL HN2 N . .
PGL HN1 N . 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
PGL N C single 1.450 0.020
PGL HN1 N single 1.010 0.020
PGL HN2 N single 1.010 0.020
PGL C P single 1.812 0.020
PGL H1 C single 1.092 0.020
PGL H2 C single 1.092 0.020
PGL P O1 double 1.480 0.020
PGL O2 P single 1.610 0.020
PGL O3 P single 1.610 0.020
PGL HO2 O2 single 0.967 0.020
PGL H6 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
PGL O1 P O3 109.500 3.000
PGL O1 P O2 109.500 3.000
PGL O1 P C 109.500 3.000
PGL O3 P O2 109.500 3.000
PGL O3 P C 109.500 3.000
PGL O2 P C 109.500 3.000
PGL P O3 H6 120.000 3.000
PGL P O2 HO2 120.000 3.000
PGL P C H1 109.500 3.000
PGL P C H2 109.500 3.000
PGL P C N 109.500 3.000
PGL H1 C H2 107.900 3.000
PGL H1 C N 109.470 3.000
PGL H2 C N 109.470 3.000
PGL C N HN2 120.000 3.000
PGL C N HN1 120.000 3.000
PGL HN2 N HN1 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
PGL var_1 O1 P O3 H6 59.989 20.000 1
PGL var_2 O1 P O2 HO2 -179.946 20.000 1
PGL var_3 O1 P C N -55.031 20.000 1
PGL var_4 P C N HN1 56.074 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
PGL plan-1 N 0.020
PGL plan-1 C 0.000
PGL plan-1 HN1 0.000
PGL plan-1 HN2 0.000
# ------------------------------------------------------
|
