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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
PDC PDC 'PYRIDINE-2,6-DICARBOXYLIC ACID ' non-polymer 15 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PDC
#
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
PDC O4 O OC -0.500 0.000 0.000 0.000
PDC C8 C C 0.000 -0.930 0.000 -0.837
PDC O3 O OC -0.500 -0.670 0.000 -2.060
PDC C6 C CR6 0.000 -2.338 0.000 -0.377
PDC N1 N NRD6 0.000 -2.605 0.004 0.918
PDC C5 C CR16 0.000 -3.371 0.000 -1.317
PDC H5 H H 0.000 -3.147 0.000 -2.377
PDC C4 C CR16 0.000 -4.685 0.000 -0.879
PDC H4 H H 0.000 -5.505 0.000 -1.587
PDC C3 C CR16 0.000 -4.928 0.000 0.485
PDC H3 H H 0.000 -5.944 0.000 0.861
PDC C2 C CR6 0.000 -3.848 0.000 1.371
PDC C7 C C 0.000 -4.098 0.000 2.830
PDC O1 O OC -0.500 -5.271 0.000 3.266
PDC O2 O OC -0.500 -3.135 0.000 3.629
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
PDC O4 n/a C8 START
PDC C8 O4 C6 .
PDC O3 C8 . .
PDC C6 C8 C5 .
PDC N1 C6 . .
PDC C5 C6 C4 .
PDC H5 C5 . .
PDC C4 C5 C3 .
PDC H4 C4 . .
PDC C3 C4 C2 .
PDC H3 C3 . .
PDC C2 C3 C7 .
PDC C7 C2 O2 .
PDC O1 C7 . .
PDC O2 C7 . END
PDC N1 C2 . ADD
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
PDC N1 C2 double 1.350 0.020
PDC N1 C6 single 1.350 0.020
PDC C2 C3 single 1.390 0.020
PDC C7 C2 single 1.500 0.020
PDC C3 C4 double 1.390 0.020
PDC H3 C3 single 1.083 0.020
PDC C4 C5 single 1.390 0.020
PDC H4 C4 single 1.083 0.020
PDC C5 C6 double 1.390 0.020
PDC H5 C5 single 1.083 0.020
PDC C6 C8 single 1.500 0.020
PDC O1 C7 deloc 1.250 0.020
PDC O2 C7 deloc 1.250 0.020
PDC O3 C8 deloc 1.250 0.020
PDC C8 O4 deloc 1.250 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
PDC O4 C8 O3 123.000 3.000
PDC O4 C8 C6 120.000 3.000
PDC O3 C8 C6 120.000 3.000
PDC C8 C6 N1 120.000 3.000
PDC C8 C6 C5 120.000 3.000
PDC N1 C6 C5 120.000 3.000
PDC C6 N1 C2 120.000 3.000
PDC C6 C5 H5 120.000 3.000
PDC C6 C5 C4 120.000 3.000
PDC H5 C5 C4 120.000 3.000
PDC C5 C4 H4 120.000 3.000
PDC C5 C4 C3 120.000 3.000
PDC H4 C4 C3 120.000 3.000
PDC C4 C3 H3 120.000 3.000
PDC C4 C3 C2 120.000 3.000
PDC H3 C3 C2 120.000 3.000
PDC C3 C2 C7 120.000 3.000
PDC C3 C2 N1 120.000 3.000
PDC C7 C2 N1 120.000 3.000
PDC C2 C7 O1 120.000 3.000
PDC C2 C7 O2 120.000 3.000
PDC O1 C7 O2 123.000 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
PDC var_1 O4 C8 C6 C5 180.000 20.000 1
PDC CONST_1 C8 C6 N1 C2 180.000 0.000 0
PDC CONST_2 C6 N1 C2 C3 0.000 0.000 0
PDC CONST_3 C8 C6 C5 C4 180.000 0.000 0
PDC CONST_4 C6 C5 C4 C3 0.000 0.000 0
PDC CONST_5 C5 C4 C3 C2 0.000 0.000 0
PDC CONST_6 C4 C3 C2 C7 180.000 0.000 0
PDC var_2 C3 C2 C7 O2 180.000 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
PDC plan-1 N1 0.020
PDC plan-1 C2 0.020
PDC plan-1 C6 0.020
PDC plan-1 C3 0.020
PDC plan-1 C4 0.020
PDC plan-1 C5 0.020
PDC plan-1 C7 0.020
PDC plan-1 H3 0.020
PDC plan-1 H4 0.020
PDC plan-1 H5 0.020
PDC plan-1 C8 0.020
PDC plan-2 C7 0.020
PDC plan-2 C2 0.020
PDC plan-2 O1 0.020
PDC plan-2 O2 0.020
PDC plan-3 C8 0.020
PDC plan-3 C6 0.020
PDC plan-3 O3 0.020
PDC plan-3 O4 0.020
# ------------------------------------------------------
|
