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
HTS      HTS '2-MERCAPTOPHENOL                    ' non-polymer        14   8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HTS
#
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
 HTS           S1     S    SH1       0.000      0.000    0.000    0.000
 HTS           HS1    H    H         0.000     -0.344    0.612    1.137
 HTS           C3     C    CR6       0.000     -1.449   -0.297   -1.004
 HTS           C2     C    CR6       0.000     -1.348   -0.861   -2.275
 HTS           O1     O    OH1       0.000     -0.143   -1.213   -2.806
 HTS           HO1    H    H         0.000      0.564   -0.973   -2.191
 HTS           C4     C    CR16      0.000     -2.700    0.052   -0.493
 HTS           H4     H    H         0.000     -2.778    0.490    0.494
 HTS           C5     C    CR16      0.000     -3.849   -0.165   -1.253
 HTS           H5     H    H         0.000     -4.820    0.105   -0.856
 HTS           C6     C    CR16      0.000     -3.747   -0.730   -2.524
 HTS           H6     H    H         0.000     -4.640   -0.898   -3.114
 HTS           C1     C    CR16      0.000     -2.497   -1.078   -3.035
 HTS           H1     H    H         0.000     -2.419   -1.516   -4.023
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
 HTS      S1     n/a    C3     START
 HTS      HS1    S1     .      .
 HTS      C3     S1     C4     .
 HTS      C2     C3     O1     .
 HTS      O1     C2     HO1    .
 HTS      HO1    O1     .      .
 HTS      C4     C3     C5     .
 HTS      H4     C4     .      .
 HTS      C5     C4     C6     .
 HTS      H5     C5     .      .
 HTS      C6     C5     C1     .
 HTS      H6     C6     .      .
 HTS      C1     C6     H1     .
 HTS      H1     C1     .      END
 HTS      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
 HTS      C1     C2        double      1.390    0.020
 HTS      C1     C6        single      1.390    0.020
 HTS      H1     C1        single      1.083    0.020
 HTS      C2     C3        single      1.487    0.020
 HTS      O1     C2        single      1.362    0.020
 HTS      C4     C3        double      1.390    0.020
 HTS      C3     S1        single      1.720    0.020
 HTS      C5     C4        single      1.390    0.020
 HTS      H4     C4        single      1.083    0.020
 HTS      C6     C5        double      1.390    0.020
 HTS      H5     C5        single      1.083    0.020
 HTS      H6     C6        single      1.083    0.020
 HTS      HO1    O1        single      0.967    0.020
 HTS      HS1    S1        single      1.330    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
 HTS      HS1    S1     C3      109.500    3.000
 HTS      S1     C3     C2      120.000    3.000
 HTS      S1     C3     C4      120.000    3.000
 HTS      C2     C3     C4      120.000    3.000
 HTS      C3     C2     O1      120.000    3.000
 HTS      C3     C2     C1      120.000    3.000
 HTS      O1     C2     C1      120.000    3.000
 HTS      C2     O1     HO1     109.470    3.000
 HTS      C3     C4     H4      120.000    3.000
 HTS      C3     C4     C5      120.000    3.000
 HTS      H4     C4     C5      120.000    3.000
 HTS      C4     C5     H5      120.000    3.000
 HTS      C4     C5     C6      120.000    3.000
 HTS      H5     C5     C6      120.000    3.000
 HTS      C5     C6     H6      120.000    3.000
 HTS      C5     C6     C1      120.000    3.000
 HTS      H6     C6     C1      120.000    3.000
 HTS      C6     C1     H1      120.000    3.000
 HTS      C6     C1     C2      120.000    3.000
 HTS      H1     C1     C2      120.000    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
 HTS      var_1    HS1    S1     C3     C4        -3.312   20.000   1
 HTS      CONST_1  S1     C3     C2     O1         0.000    0.000   0
 HTS      var_2    C3     C2     O1     HO1       -2.452   20.000   1
 HTS      CONST_2  S1     C3     C4     C5       180.000    0.000   0
 HTS      CONST_3  C3     C4     C5     C6         0.000    0.000   0
 HTS      CONST_4  C4     C5     C6     C1         0.000    0.000   0
 HTS      CONST_5  C5     C6     C1     C2         0.000    0.000   0
 HTS      CONST_6  C6     C1     C2     C3         0.000    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
 HTS      plan-1    C1        0.020
 HTS      plan-1    C2        0.020
 HTS      plan-1    C6        0.020
 HTS      plan-1    H1        0.020
 HTS      plan-1    C3        0.020
 HTS      plan-1    C4        0.020
 HTS      plan-1    C5        0.020
 HTS      plan-1    O1        0.020
 HTS      plan-1    S1        0.020
 HTS      plan-1    H4        0.020
 HTS      plan-1    H5        0.020
 HTS      plan-1    H6        0.020
# ------------------------------------------------------
