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
EMT      EMT '2-(ETHYLMERCURI-THIO)-BENZOIC ACID  ' non-polymer        22  13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_EMT
#
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
 EMT           OD1    O    OC       -0.500      0.000    0.000    0.000
 EMT           CG     C    C         0.000      0.277   -0.771    0.945
 EMT           OD2    O    OC       -0.500      1.196   -0.478    1.743
 EMT           CZ     C    CR6       0.000     -0.476   -2.025    1.119
 EMT           CE2    C    CR16      0.000     -0.172   -2.887    2.177
 EMT           HE2    H    H         0.000      0.616   -2.633    2.875
 EMT           CD2    C    CR16      0.000     -0.876   -4.061    2.330
 EMT           HD2    H    H         0.000     -0.637   -4.730    3.147
 EMT           CG1    C    CR16      0.000     -1.889   -4.391    1.443
 EMT           HG1    H    H         0.000     -2.437   -5.316    1.573
 EMT           CD1    C    CR16      0.000     -2.206   -3.549    0.398
 EMT           HD1    H    H         0.000     -3.000   -3.814   -0.289
 EMT           CE1    C    CR6       0.000     -1.507   -2.359    0.226
 EMT           SD     S    S2        0.000     -1.909   -1.281   -1.108
 EMT           HG     HG   HG        0.000     -3.534    0.064   -0.072
 EMT           C1     C    CH2       0.000     -4.986    1.265    0.855
 EMT           H11    H    H         0.000     -4.585    1.663    1.790
 EMT           H12    H    H         0.000     -5.873    0.665    1.067
 EMT           C2     C    CH3       0.000     -5.360    2.422   -0.074
 EMT           H23    H    H         0.000     -4.500    3.007   -0.281
 EMT           H22    H    H         0.000     -5.749    2.038   -0.983
 EMT           H21    H    H         0.000     -6.093    3.030    0.390
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
 EMT      OD1    n/a    CG     START
 EMT      CG     OD1    CZ     .
 EMT      OD2    CG     .      .
 EMT      CZ     CG     CE1    .
 EMT      CE2    CZ     CD2    .
 EMT      HE2    CE2    .      .
 EMT      CD2    CE2    CG1    .
 EMT      HD2    CD2    .      .
 EMT      CG1    CD2    CD1    .
 EMT      HG1    CG1    .      .
 EMT      CD1    CG1    HD1    .
 EMT      HD1    CD1    .      .
 EMT      CE1    CZ     SD     .
 EMT      SD     CE1    HG     .
 EMT      HG     SD     C1     .
 EMT      C1     HG     C2     .
 EMT      H11    C1     .      .
 EMT      H12    C1     .      .
 EMT      C2     C1     H21    .
 EMT      H23    C2     .      .
 EMT      H22    C2     .      .
 EMT      H21    C2     .      END
 EMT      CE1    CD1    .    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
 EMT      HG     SD        single      2.600    0.020
 EMT      SD     CE1       single      1.695    0.020
 EMT      C1     HG        single      2.362    0.020
 EMT      C2     C1        single      1.513    0.020
 EMT      H11    C1        single      1.092    0.020
 EMT      H12    C1        single      1.092    0.020
 EMT      H21    C2        single      1.059    0.020
 EMT      H22    C2        single      1.059    0.020
 EMT      H23    C2        single      1.059    0.020
 EMT      CE1    CD1       double      1.390    0.020
 EMT      CE1    CZ        single      1.487    0.020
 EMT      CD1    CG1       single      1.390    0.020
 EMT      HD1    CD1       single      1.083    0.020
 EMT      CG1    CD2       double      1.390    0.020
 EMT      HG1    CG1       single      1.083    0.020
 EMT      CD2    CE2       single      1.390    0.020
 EMT      HD2    CD2       single      1.083    0.020
 EMT      CE2    CZ        double      1.390    0.020
 EMT      HE2    CE2       single      1.083    0.020
 EMT      CZ     CG        single      1.500    0.020
 EMT      OD2    CG        deloc       1.250    0.020
 EMT      CG     OD1       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
 EMT      OD1    CG     OD2     123.000    3.000
 EMT      OD1    CG     CZ      120.000    3.000
 EMT      OD2    CG     CZ      120.000    3.000
 EMT      CG     CZ     CE2     120.000    3.000
 EMT      CG     CZ     CE1     120.000    3.000
 EMT      CE2    CZ     CE1     120.000    3.000
 EMT      CZ     CE2    HE2     120.000    3.000
 EMT      CZ     CE2    CD2     120.000    3.000
 EMT      HE2    CE2    CD2     120.000    3.000
 EMT      CE2    CD2    HD2     120.000    3.000
 EMT      CE2    CD2    CG1     120.000    3.000
 EMT      HD2    CD2    CG1     120.000    3.000
 EMT      CD2    CG1    HG1     120.000    3.000
 EMT      CD2    CG1    CD1     120.000    3.000
 EMT      HG1    CG1    CD1     120.000    3.000
 EMT      CG1    CD1    HD1     120.000    3.000
 EMT      CG1    CD1    CE1     120.000    3.000
 EMT      HD1    CD1    CE1     120.000    3.000
 EMT      CZ     CE1    SD      120.000    3.000
 EMT      CZ     CE1    CD1     120.000    3.000
 EMT      SD     CE1    CD1     120.000    3.000
 EMT      CE1    SD     HG      100.021    3.000
 EMT      SD     HG     C1      180.000    3.000
 EMT      HG     C1     H11     109.500    3.000
 EMT      HG     C1     H12     109.500    3.000
 EMT      HG     C1     C2      109.500    3.000
 EMT      H11    C1     H12     107.900    3.000
 EMT      H11    C1     C2      109.470    3.000
 EMT      H12    C1     C2      109.470    3.000
 EMT      C1     C2     H23     109.470    3.000
 EMT      C1     C2     H22     109.470    3.000
 EMT      C1     C2     H21     109.470    3.000
 EMT      H23    C2     H22     109.470    3.000
 EMT      H23    C2     H21     109.470    3.000
 EMT      H22    C2     H21     109.470    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
 EMT      var_1    OD1    CG     CZ     CE1        0.018   20.000   1
 EMT      CONST_1  CG     CZ     CE2    CD2      180.000    0.000   0
 EMT      CONST_2  CZ     CE2    CD2    CG1        0.000    0.000   0
 EMT      CONST_3  CE2    CD2    CG1    CD1        0.000    0.000   0
 EMT      CONST_4  CD2    CG1    CD1    CE1        0.000    0.000   0
 EMT      CONST_5  CG     CZ     CE1    SD         0.000    0.000   0
 EMT      CONST_6  CZ     CE1    CD1    CG1        0.000    0.000   0
 EMT      var_2    CZ     CE1    SD     HG       -90.231   20.000   1
 EMT      var_3    CE1    SD     HG     C1       180.000   20.000   1
 EMT      var_4    H11    C1     HG     SD       180.000   20.000   1
 EMT      var_5    HG     C1     C2     H21      179.988   20.000   3
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 EMT      chir_01  HG     SD     C1     .         cross0
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
 EMT      plan-1    CE1       0.020
 EMT      plan-1    SD        0.020
 EMT      plan-1    CD1       0.020
 EMT      plan-1    CZ        0.020
 EMT      plan-1    CG1       0.020
 EMT      plan-1    CD2       0.020
 EMT      plan-1    CE2       0.020
 EMT      plan-1    HD1       0.020
 EMT      plan-1    HG1       0.020
 EMT      plan-1    HD2       0.020
 EMT      plan-1    HE2       0.020
 EMT      plan-1    CG        0.020
 EMT      plan-2    CG        0.020
 EMT      plan-2    CZ        0.020
 EMT      plan-2    OD2       0.020
 EMT      plan-2    OD1       0.020
# ------------------------------------------------------
