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
TMM      TMM '1,3,5-BENZENETRICARBOXYLIC ACID     ' non-polymer        18  15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TMM
#
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
 TMM           O6A    O    OC       -0.500      0.000    0.000    0.000
 TMM           C5A    C    C         0.000     -1.060    0.000    0.665
 TMM           O5A    O    OC       -0.500     -1.013    0.001    1.915
 TMM           C5     C    CR6       0.000     -2.366    0.000   -0.026
 TMM           C6     C    CR16      0.000     -2.418   -0.004   -1.420
 TMM           H6     H    H         0.000     -1.501   -0.010   -1.996
 TMM           C1     C    CR6       0.000     -3.649    0.000   -2.071
 TMM           C1A    C    C         0.000     -3.704    0.000   -3.548
 TMM           O2A    O    OC       -0.500     -2.644    0.001   -4.213
 TMM           O1A    O    OC       -0.500     -4.810    0.000   -4.132
 TMM           C4     C    CR16      0.000     -3.546    0.000    0.715
 TMM           H4     H    H         0.000     -3.506    0.000    1.798
 TMM           C3     C    CR6       0.000     -4.778    0.000    0.063
 TMM           C2     C    CR16      0.000     -4.830    0.000   -1.331
 TMM           H2     H    H         0.000     -5.787    0.000   -1.838
 TMM           C3A    C    C         0.000     -6.030    0.000    0.849
 TMM           O3A    O    OC       -0.500     -7.136    0.000    0.264
 TMM           O4A    O    OC       -0.500     -5.984    0.000    2.099
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
 TMM      O6A    n/a    C5A    START
 TMM      C5A    O6A    C5     .
 TMM      O5A    C5A    .      .
 TMM      C5     C5A    C4     .
 TMM      C6     C5     C1     .
 TMM      H6     C6     .      .
 TMM      C1     C6     C1A    .
 TMM      C1A    C1     O1A    .
 TMM      O2A    C1A    .      .
 TMM      O1A    C1A    .      .
 TMM      C4     C5     C3     .
 TMM      H4     C4     .      .
 TMM      C3     C4     C3A    .
 TMM      C2     C3     H2     .
 TMM      H2     C2     .      .
 TMM      C3A    C3     O4A    .
 TMM      O3A    C3A    .      .
 TMM      O4A    C3A    .      END
 TMM      C1     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
 TMM      C1     C2        double      1.390    0.020
 TMM      C1     C6        single      1.390    0.020
 TMM      C1A    C1        single      1.500    0.020
 TMM      C2     C3        single      1.390    0.020
 TMM      H2     C2        single      1.083    0.020
 TMM      C3     C4        double      1.390    0.020
 TMM      C3A    C3        single      1.500    0.020
 TMM      C4     C5        single      1.390    0.020
 TMM      H4     C4        single      1.083    0.020
 TMM      C6     C5        double      1.390    0.020
 TMM      C5     C5A       single      1.500    0.020
 TMM      H6     C6        single      1.083    0.020
 TMM      O1A    C1A       deloc       1.250    0.020
 TMM      O2A    C1A       deloc       1.250    0.020
 TMM      O3A    C3A       deloc       1.250    0.020
 TMM      O4A    C3A       deloc       1.250    0.020
 TMM      O5A    C5A       deloc       1.250    0.020
 TMM      C5A    O6A       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
 TMM      O6A    C5A    O5A     123.000    3.000
 TMM      O6A    C5A    C5      120.000    3.000
 TMM      O5A    C5A    C5      120.000    3.000
 TMM      C5A    C5     C6      120.000    3.000
 TMM      C5A    C5     C4      120.000    3.000
 TMM      C6     C5     C4      120.000    3.000
 TMM      C5     C6     H6      120.000    3.000
 TMM      C5     C6     C1      120.000    3.000
 TMM      H6     C6     C1      120.000    3.000
 TMM      C6     C1     C1A     120.000    3.000
 TMM      C6     C1     C2      120.000    3.000
 TMM      C1A    C1     C2      120.000    3.000
 TMM      C1     C1A    O2A     120.000    3.000
 TMM      C1     C1A    O1A     120.000    3.000
 TMM      O2A    C1A    O1A     123.000    3.000
 TMM      C5     C4     H4      120.000    3.000
 TMM      C5     C4     C3      120.000    3.000
 TMM      H4     C4     C3      120.000    3.000
 TMM      C4     C3     C2      120.000    3.000
 TMM      C4     C3     C3A     120.000    3.000
 TMM      C2     C3     C3A     120.000    3.000
 TMM      C3     C2     H2      120.000    3.000
 TMM      C3     C2     C1      120.000    3.000
 TMM      H2     C2     C1      120.000    3.000
 TMM      C3     C3A    O3A     120.000    3.000
 TMM      C3     C3A    O4A     120.000    3.000
 TMM      O3A    C3A    O4A     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
 TMM      var_1    O6A    C5A    C5     C4       180.000   20.000   1
 TMM      CONST_1  C5A    C5     C6     C1       180.000    0.000   0
 TMM      CONST_2  C5     C6     C1     C1A      180.000    0.000   0
 TMM      CONST_3  C6     C1     C2     C3         0.000    0.000   0
 TMM      var_2    C6     C1     C1A    O1A      179.810   20.000   1
 TMM      CONST_4  C5A    C5     C4     C3       180.000    0.000   0
 TMM      CONST_5  C5     C4     C3     C3A      180.000    0.000   0
 TMM      CONST_6  C4     C3     C2     C1         0.000    0.000   0
 TMM      var_3    C4     C3     C3A    O4A        0.000   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
 TMM      plan-1    C1        0.020
 TMM      plan-1    C2        0.020
 TMM      plan-1    C6        0.020
 TMM      plan-1    C1A       0.020
 TMM      plan-1    C3        0.020
 TMM      plan-1    C4        0.020
 TMM      plan-1    C5        0.020
 TMM      plan-1    H2        0.020
 TMM      plan-1    C3A       0.020
 TMM      plan-1    H4        0.020
 TMM      plan-1    C5A       0.020
 TMM      plan-1    H6        0.020
 TMM      plan-2    C1A       0.020
 TMM      plan-2    C1        0.020
 TMM      plan-2    O1A       0.020
 TMM      plan-2    O2A       0.020
 TMM      plan-3    C3A       0.020
 TMM      plan-3    C3        0.020
 TMM      plan-3    O3A       0.020
 TMM      plan-3    O4A       0.020
 TMM      plan-4    C5A       0.020
 TMM      plan-4    C5        0.020
 TMM      plan-4    O5A       0.020
 TMM      plan-4    O6A       0.020
# ------------------------------------------------------
