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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
PDI PDI 'PHOSPHORIC ACID MONO-(3-HYDROXY-PROP' non-polymer 16 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PDI
#
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
PDI O2P O OP -0.666 0.000 0.000 0.000
PDI P P P 0.000 -1.235 -0.508 -0.712
PDI O3P O OP -0.666 -1.151 -0.158 -2.182
PDI O1P O OP -0.666 -1.326 -2.010 -0.557
PDI OA O O2 0.000 -2.544 0.177 -0.071
PDI CA C CH2 0.000 -2.567 -0.189 1.309
PDI HA1 H H 0.000 -1.660 0.175 1.796
PDI HA2 H H 0.000 -2.615 -1.276 1.395
PDI CB C CH2 0.000 -3.793 0.432 1.980
PDI HB1 H H 0.000 -4.698 0.067 1.491
PDI HB2 H H 0.000 -3.744 1.519 1.891
PDI CG C CH2 0.000 -3.818 0.041 3.459
PDI HG1 H H 0.000 -2.911 0.405 3.947
PDI HG2 H H 0.000 -3.866 -1.047 3.547
PDI OG O OH1 0.000 -4.963 0.621 4.087
PDI HGT H H 0.000 -4.978 0.372 5.021
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
PDI O2P n/a P START
PDI P O2P OA .
PDI O3P P . .
PDI O1P P . .
PDI OA P CA .
PDI CA OA CB .
PDI HA1 CA . .
PDI HA2 CA . .
PDI CB CA CG .
PDI HB1 CB . .
PDI HB2 CB . .
PDI CG CB OG .
PDI HG1 CG . .
PDI HG2 CG . .
PDI OG CG HGT .
PDI HGT OG . 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
PDI O3P P deloc 1.510 0.020
PDI O1P P deloc 1.510 0.020
PDI P O2P deloc 1.510 0.020
PDI OA P single 1.610 0.020
PDI CA OA single 1.426 0.020
PDI CB CA single 1.524 0.020
PDI HA1 CA single 1.092 0.020
PDI HA2 CA single 1.092 0.020
PDI CG CB single 1.524 0.020
PDI HB1 CB single 1.092 0.020
PDI HB2 CB single 1.092 0.020
PDI OG CG single 1.432 0.020
PDI HG1 CG single 1.092 0.020
PDI HG2 CG single 1.092 0.020
PDI HGT OG 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
PDI O2P P O3P 119.900 3.000
PDI O2P P O1P 119.900 3.000
PDI O2P P OA 108.200 3.000
PDI O3P P O1P 119.900 3.000
PDI O3P P OA 108.200 3.000
PDI O1P P OA 108.200 3.000
PDI P OA CA 120.500 3.000
PDI OA CA HA1 109.470 3.000
PDI OA CA HA2 109.470 3.000
PDI OA CA CB 109.470 3.000
PDI HA1 CA HA2 107.900 3.000
PDI HA1 CA CB 109.470 3.000
PDI HA2 CA CB 109.470 3.000
PDI CA CB HB1 109.470 3.000
PDI CA CB HB2 109.470 3.000
PDI CA CB CG 111.000 3.000
PDI HB1 CB HB2 107.900 3.000
PDI HB1 CB CG 109.470 3.000
PDI HB2 CB CG 109.470 3.000
PDI CB CG HG1 109.470 3.000
PDI CB CG HG2 109.470 3.000
PDI CB CG OG 109.470 3.000
PDI HG1 CG HG2 107.900 3.000
PDI HG1 CG OG 109.470 3.000
PDI HG2 CG OG 109.470 3.000
PDI CG OG HGT 109.470 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
PDI var_1 O2P P OA CA -59.940 20.000 1
PDI var_2 P OA CA CB -179.986 20.000 1
PDI var_3 OA CA CB CG -179.979 20.000 3
PDI var_4 CA CB CG OG 179.987 20.000 3
PDI var_5 CB CG OG HGT 179.956 20.000 1
# ------------------------------------------------------
|
