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
# ------------------------------------------------------
