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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
PGH PGH 'PHOSPHOGLYCOLOHYDROXAMIC ACID ' non-polymer 14 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PGH
#
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
PGH O4P O OP -0.666 0.000 0.000 0.000
PGH P P P 0.000 -1.161 -0.782 -0.574
PGH O2P O OP -0.666 -1.053 -2.230 -0.148
PGH O3P O OP -0.666 -1.128 -0.697 -2.085
PGH O1P O O2 0.000 -2.544 -0.165 -0.032
PGH C2 C CH2 0.000 -2.515 -0.272 1.392
PGH H21 H H 0.000 -1.662 0.287 1.781
PGH H22 H H 0.000 -2.420 -1.323 1.674
PGH C1 C C 0.000 -3.790 0.290 1.965
PGH O1 O O 0.000 -4.639 0.740 1.227
PGH N2 N NH1 0.000 -3.986 0.295 3.299
PGH HN H H 0.000 -3.278 -0.079 3.914
PGH O2 O OH1 0.000 -5.184 0.824 3.837
PGH HO2 H H 0.000 -5.331 0.830 4.797
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
PGH O4P n/a P START
PGH P O4P O1P .
PGH O2P P . .
PGH O3P P . .
PGH O1P P C2 .
PGH C2 O1P C1 .
PGH H21 C2 . .
PGH H22 C2 . .
PGH C1 C2 N2 .
PGH O1 C1 . .
PGH N2 C1 O2 .
PGH HN N2 . .
PGH O2 N2 HO2 .
PGH HO2 O2 . 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
PGH C1 C2 single 1.510 0.020
PGH N2 C1 single 1.330 0.020
PGH O1 C1 double 1.220 0.020
PGH C2 O1P single 1.426 0.020
PGH H21 C2 single 1.092 0.020
PGH H22 C2 single 1.092 0.020
PGH O2 N2 single 1.392 0.020
PGH HN N2 single 1.010 0.020
PGH HO2 O2 single 0.967 0.020
PGH O1P P single 1.610 0.020
PGH O2P P deloc 1.510 0.020
PGH O3P P deloc 1.510 0.020
PGH 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
PGH O4P P O2P 119.900 3.000
PGH O4P P O3P 119.900 3.000
PGH O4P P O1P 108.200 3.000
PGH O2P P O3P 119.900 3.000
PGH O2P P O1P 108.200 3.000
PGH O3P P O1P 108.200 3.000
PGH P O1P C2 120.500 3.000
PGH O1P C2 H21 109.470 3.000
PGH O1P C2 H22 109.470 3.000
PGH O1P C2 C1 109.470 3.000
PGH H21 C2 H22 107.900 3.000
PGH H21 C2 C1 109.470 3.000
PGH H22 C2 C1 109.470 3.000
PGH C2 C1 O1 120.500 3.000
PGH C2 C1 N2 116.500 3.000
PGH O1 C1 N2 123.000 3.000
PGH C1 N2 HN 120.000 3.000
PGH C1 N2 O2 120.000 3.000
PGH HN N2 O2 120.200 3.000
PGH N2 O2 HO2 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
PGH var_1 O4P P O1P C2 -59.960 20.000 1
PGH var_2 P O1P C2 C1 -179.938 20.000 1
PGH var_3 O1P C2 C1 N2 -179.949 20.000 3
PGH CONST_1 C2 C1 N2 O2 180.000 0.000 0
PGH var_4 C1 N2 O2 HO2 179.952 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
PGH plan-1 C1 0.020
PGH plan-1 C2 0.020
PGH plan-1 N2 0.020
PGH plan-1 O1 0.020
PGH plan-1 HN 0.020
PGH plan-2 N2 0.020
PGH plan-2 C1 0.020
PGH plan-2 O2 0.020
PGH plan-2 HN 0.020
# ------------------------------------------------------
|
