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
SPA      SPA 'THIOPHENEACETIC ACID                ' non-polymer        14   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SPA
#
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
 SPA           O2     O    OC       -0.500      0.000    0.000    0.000
 SPA           C7     C    C         0.000     -1.162    0.174   -0.428
 SPA           O1     O    OC       -0.500     -1.578    1.332   -0.654
 SPA           C6     C    CH2       0.000     -2.062   -1.010   -0.672
 SPA           H61    H    H         0.000     -2.204   -1.556    0.263
 SPA           H62    H    H         0.000     -1.603   -1.669   -1.412
 SPA           C2     C    CR5       0.000     -3.396   -0.530   -1.182
 SPA           C3     C    CR15      0.000     -3.794   -0.320   -2.460
 SPA           H3     H    H         0.000     -3.114   -0.495   -3.284
 SPA           C4     C    CR15      0.000     -5.082    0.122   -2.696
 SPA           H4     H    H         0.000     -5.429    0.289   -3.708
 SPA           C5     C    CR15      0.000     -5.904    0.343   -1.643
 SPA           H5     H    H         0.000     -6.931    0.689   -1.640
 SPA           S1     S    S2        0.000     -4.858   -0.085   -0.261
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
 SPA      O2     n/a    C7     START
 SPA      C7     O2     C6     .
 SPA      O1     C7     .      .
 SPA      C6     C7     C2     .
 SPA      H61    C6     .      .
 SPA      H62    C6     .      .
 SPA      C2     C6     C3     .
 SPA      C3     C2     C4     .
 SPA      H3     C3     .      .
 SPA      C4     C3     C5     .
 SPA      H4     C4     .      .
 SPA      C5     C4     S1     .
 SPA      H5     C5     .      .
 SPA      S1     C5     .      END
 SPA      S1     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
 SPA      S1     C2        single      1.745    0.020
 SPA      S1     C5        single      1.745    0.020
 SPA      C3     C2        double      1.387    0.020
 SPA      C2     C6        single      1.510    0.020
 SPA      C4     C3        single      1.380    0.020
 SPA      H3     C3        single      1.083    0.020
 SPA      C5     C4        double      1.380    0.020
 SPA      H4     C4        single      1.083    0.020
 SPA      H5     C5        single      1.083    0.020
 SPA      C6     C7        single      1.510    0.020
 SPA      H61    C6        single      1.092    0.020
 SPA      H62    C6        single      1.092    0.020
 SPA      O1     C7        deloc       1.250    0.020
 SPA      C7     O2        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
 SPA      O2     C7     O1      123.000    3.000
 SPA      O2     C7     C6      118.500    3.000
 SPA      O1     C7     C6      118.500    3.000
 SPA      C7     C6     H61     109.470    3.000
 SPA      C7     C6     H62     109.470    3.000
 SPA      C7     C6     C2      109.500    3.000
 SPA      H61    C6     H62     107.900    3.000
 SPA      H61    C6     C2      109.470    3.000
 SPA      H62    C6     C2      109.470    3.000
 SPA      C6     C2     C3      126.000    3.000
 SPA      C6     C2     S1      108.000    3.000
 SPA      C3     C2     S1      108.000    3.000
 SPA      C2     C3     H3      126.000    3.000
 SPA      C2     C3     C4      108.000    3.000
 SPA      H3     C3     C4      126.000    3.000
 SPA      C3     C4     H4      126.000    3.000
 SPA      C3     C4     C5      108.000    3.000
 SPA      H4     C4     C5      126.000    3.000
 SPA      C4     C5     H5      126.000    3.000
 SPA      C4     C5     S1      108.000    3.000
 SPA      H5     C5     S1      108.000    3.000
 SPA      C5     S1     C2       98.080    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
 SPA      var_1    O2     C7     C6     C2      -179.991   20.000   3
 SPA      var_2    C7     C6     C2     C3        89.702   20.000   2
 SPA      CONST_1  C6     C2     C3     C4       180.000    0.000   0
 SPA      CONST_2  C2     C3     C4     C5         0.000    0.000   0
 SPA      CONST_3  C3     C4     C5     S1         0.000    0.000   0
 SPA      CONST_4  C4     C5     S1     C2         0.000    0.000   0
 SPA      CONST_5  C5     S1     C2     C6       180.000    0.000   0
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
 SPA      plan-1    C2        0.020
 SPA      plan-1    S1        0.020
 SPA      plan-1    C3        0.020
 SPA      plan-1    C6        0.020
 SPA      plan-1    C4        0.020
 SPA      plan-1    C5        0.020
 SPA      plan-1    H3        0.020
 SPA      plan-1    H4        0.020
 SPA      plan-1    H5        0.020
 SPA      plan-2    C7        0.020
 SPA      plan-2    C6        0.020
 SPA      plan-2    O1        0.020
 SPA      plan-2    O2        0.020
# ------------------------------------------------------
