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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
GB GB 'METHYLPHOSPHONIC ACID ESTER GROUP ' non-polymer 10 5 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GB
#
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
GB O2 O O 0.000 0.000 0.000 0.000
GB P1 P P 0.000 -0.740 -1.095 -0.709
GB O3 O OH1 0.000 -0.561 -1.125 -2.316
GB HO3 H H 0.000 0.325 -1.151 -2.705
GB C1 C CH3 0.000 -2.507 -1.051 -0.493
GB H3 H H 0.000 -2.880 -0.134 -0.863
GB H2 H H 0.000 -2.942 -1.855 -1.025
GB H1 H H 0.000 -2.733 -1.140 0.536
GB O1 O OH1 0.000 -0.342 -2.594 -0.252
GB HO1 H H 0.000 0.586 -2.869 -0.244
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
GB O2 n/a P1 START
GB P1 O2 O1 .
GB O3 P1 HO3 .
GB HO3 O3 . .
GB C1 P1 H1 .
GB H3 C1 . .
GB H2 C1 . .
GB H1 C1 . .
GB O1 P1 HO1 .
GB 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
GB O1 P1 single 1.610 0.020
GB P1 O2 double 1.480 0.020
GB C1 P1 single 1.812 0.020
GB HO1 O1 single 0.967 0.020
GB H1 C1 single 1.059 0.020
GB H2 C1 single 1.059 0.020
GB H3 C1 single 1.059 0.020
GB O3 P1 single 1.610 0.020
GB HO3 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
GB O2 P1 O3 109.500 3.000
GB O2 P1 C1 109.500 3.000
GB O2 P1 O1 109.500 3.000
GB O3 P1 C1 109.500 3.000
GB O3 P1 O1 109.500 3.000
GB C1 P1 O1 109.500 3.000
GB P1 O3 HO3 120.000 3.000
GB P1 C1 H3 109.500 3.000
GB P1 C1 H2 109.500 3.000
GB P1 C1 H1 109.500 3.000
GB H3 C1 H2 109.470 3.000
GB H3 C1 H1 109.470 3.000
GB H2 C1 H1 109.470 3.000
GB 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
GB var_1 O2 P1 O3 HO3 54.195 20.000 1
GB var_2 O2 P1 C1 H1 -60.022 20.000 1
GB var_3 O2 P1 O1 HO1 -52.079 20.000 1
# ------------------------------------------------------
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