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
HRI      HRI 'ALPHA-CHLOROISOCAPROIC ACID         ' non-polymer        19   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HRI
#
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
 HRI           CL     CL   CL        0.000      0.000    0.000    0.000
 HRI           CZ     C    CH1       0.000     -1.740    0.418   -0.219
 HRI           HCZ    H    H         0.000     -1.883    1.494   -0.045
 HRI           CH2    C    C         0.000     -2.166    0.076   -1.623
 HRI           OF3    O    OC       -0.500     -2.063    0.928   -2.533
 HRI           OF2    O    OC       -0.500     -2.624   -1.060   -1.878
 HRI           CH1    C    CH2       0.000     -2.585   -0.376    0.778
 HRI           HCH1   H    H         0.000     -2.373   -1.441    0.665
 HRI           HCH2   H    H         0.000     -3.644   -0.193    0.583
 HRI           CF1    C    CH1       0.000     -2.243    0.065    2.203
 HRI           HCF1   H    H         0.000     -1.159   -0.020    2.363
 HRI           CI2    C    CH3       0.000     -2.978   -0.826    3.204
 HRI           HI23   H    H         0.000     -2.745   -1.842    3.012
 HRI           HI22   H    H         0.000     -2.677   -0.576    4.189
 HRI           HI21   H    H         0.000     -4.023   -0.681    3.107
 HRI           CI1    C    CH3       0.000     -2.676    1.520    2.402
 HRI           HI13   H    H         0.000     -2.167    2.139    1.709
 HRI           HI12   H    H         0.000     -3.721    1.603    2.248
 HRI           HI11   H    H         0.000     -2.441    1.828    3.388
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
 HRI      CL     n/a    CZ     START
 HRI      CZ     CL     CH1    .
 HRI      HCZ    CZ     .      .
 HRI      CH2    CZ     OF2    .
 HRI      OF3    CH2    .      .
 HRI      OF2    CH2    .      .
 HRI      CH1    CZ     CF1    .
 HRI      HCH1   CH1    .      .
 HRI      HCH2   CH1    .      .
 HRI      CF1    CH1    CI1    .
 HRI      HCF1   CF1    .      .
 HRI      CI2    CF1    HI21   .
 HRI      HI23   CI2    .      .
 HRI      HI22   CI2    .      .
 HRI      HI21   CI2    .      .
 HRI      CI1    CF1    HI11   .
 HRI      HI13   CI1    .      .
 HRI      HI12   CI1    .      .
 HRI      HI11   CI1    .      END
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
 HRI      CH1    CZ        single      1.524    0.020
 HRI      CH2    CZ        single      1.500    0.020
 HRI      CZ     CL        single      1.790    0.020
 HRI      HCZ    CZ        single      1.099    0.020
 HRI      CF1    CH1       single      1.524    0.020
 HRI      HCH1   CH1       single      1.092    0.020
 HRI      HCH2   CH1       single      1.092    0.020
 HRI      CI1    CF1       single      1.524    0.020
 HRI      CI2    CF1       single      1.524    0.020
 HRI      HCF1   CF1       single      1.099    0.020
 HRI      HI11   CI1       single      1.059    0.020
 HRI      HI12   CI1       single      1.059    0.020
 HRI      HI13   CI1       single      1.059    0.020
 HRI      HI21   CI2       single      1.059    0.020
 HRI      HI22   CI2       single      1.059    0.020
 HRI      HI23   CI2       single      1.059    0.020
 HRI      OF2    CH2       deloc       1.250    0.020
 HRI      OF3    CH2       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
 HRI      CL     CZ     HCZ     109.470    3.000
 HRI      CL     CZ     CH2     109.470    3.000
 HRI      CL     CZ     CH1     109.500    3.000
 HRI      HCZ    CZ     CH2     108.810    3.000
 HRI      HCZ    CZ     CH1     108.340    3.000
 HRI      CH2    CZ     CH1     109.470    3.000
 HRI      CZ     CH2    OF3     118.500    3.000
 HRI      CZ     CH2    OF2     118.500    3.000
 HRI      OF3    CH2    OF2     123.000    3.000
 HRI      CZ     CH1    HCH1    109.470    3.000
 HRI      CZ     CH1    HCH2    109.470    3.000
 HRI      CZ     CH1    CF1     111.000    3.000
 HRI      HCH1   CH1    HCH2    107.900    3.000
 HRI      HCH1   CH1    CF1     109.470    3.000
 HRI      HCH2   CH1    CF1     109.470    3.000
 HRI      CH1    CF1    HCF1    108.340    3.000
 HRI      CH1    CF1    CI2     111.000    3.000
 HRI      CH1    CF1    CI1     111.000    3.000
 HRI      HCF1   CF1    CI2     108.340    3.000
 HRI      HCF1   CF1    CI1     108.340    3.000
 HRI      CI2    CF1    CI1     111.000    3.000
 HRI      CF1    CI2    HI23    109.470    3.000
 HRI      CF1    CI2    HI22    109.470    3.000
 HRI      CF1    CI2    HI21    109.470    3.000
 HRI      HI23   CI2    HI22    109.470    3.000
 HRI      HI23   CI2    HI21    109.470    3.000
 HRI      HI22   CI2    HI21    109.470    3.000
 HRI      CF1    CI1    HI13    109.470    3.000
 HRI      CF1    CI1    HI12    109.470    3.000
 HRI      CF1    CI1    HI11    109.470    3.000
 HRI      HI13   CI1    HI12    109.470    3.000
 HRI      HI13   CI1    HI11    109.470    3.000
 HRI      HI12   CI1    HI11    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
 HRI      var_1    CL     CZ     CH2    OF2       90.035   20.000   3
 HRI      var_2    CL     CZ     CH1    CF1       65.173   20.000   3
 HRI      var_3    CZ     CH1    CF1    CI1       65.878   20.000   3
 HRI      var_4    CH1    CF1    CI2    HI21     -64.866   20.000   3
 HRI      var_5    CH1    CF1    CI1    HI11     179.995   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
 HRI      chir_01  CZ     CH1    CH2    CL        positiv
 HRI      chir_02  CF1    CH1    CI1    CI2       negativ
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
 HRI      plan-1    CH2       0.020
 HRI      plan-1    CZ        0.000
 HRI      plan-1    OF2       0.000
 HRI      plan-1    OF3       0.000
# ------------------------------------------------------
