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
CNR      CNR '(2S)-2-CHLOROPROPANOIC ACID         ' non-polymer        10   6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CNR
#
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
 CNR           O1B    O    OC       -0.500      0.000    0.000    0.000
 CNR           C1     C    C         0.000     -0.884    0.092   -0.880
 CNR           O1A    O    OC       -0.500     -0.814   -0.520   -1.969
 CNR           C2     C    CH1       0.000     -2.010    1.002   -0.444
 CNR           H2     H    H         0.000     -1.590    1.989   -0.206
 CNR           CL     CL   CL        0.000     -3.159    1.183   -1.801
 CNR           C3     C    CH3       0.000     -2.763    0.488    0.775
 CNR           H33    H    H         0.000     -3.551    1.155    1.009
 CNR           H32    H    H         0.000     -3.161   -0.470    0.565
 CNR           H31    H    H         0.000     -2.099    0.423    1.597
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
 CNR      O1B    n/a    C1     START
 CNR      C1     O1B    C2     .
 CNR      O1A    C1     .      .
 CNR      C2     C1     C3     .
 CNR      H2     C2     .      .
 CNR      CL     C2     .      .
 CNR      C3     C2     H31    .
 CNR      H33    C3     .      .
 CNR      H32    C3     .      .
 CNR      H31    C3     .      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
 CNR      C2     C1        single      1.500    0.020
 CNR      O1A    C1        deloc       1.250    0.020
 CNR      C1     O1B       deloc       1.250    0.020
 CNR      C3     C2        single      1.524    0.020
 CNR      CL     C2        single      1.790    0.020
 CNR      H2     C2        single      1.099    0.020
 CNR      H31    C3        single      1.059    0.020
 CNR      H32    C3        single      1.059    0.020
 CNR      H33    C3        single      1.059    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
 CNR      O1B    C1     O1A     123.000    3.000
 CNR      O1B    C1     C2      118.500    3.000
 CNR      O1A    C1     C2      118.500    3.000
 CNR      C1     C2     H2      108.810    3.000
 CNR      C1     C2     CL      109.470    3.000
 CNR      C1     C2     C3      109.470    3.000
 CNR      H2     C2     CL      109.470    3.000
 CNR      H2     C2     C3      108.340    3.000
 CNR      CL     C2     C3      109.500    3.000
 CNR      C2     C3     H33     109.470    3.000
 CNR      C2     C3     H32     109.470    3.000
 CNR      C2     C3     H31     109.470    3.000
 CNR      H33    C3     H32     109.470    3.000
 CNR      H33    C3     H31     109.470    3.000
 CNR      H32    C3     H31     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
 CNR      var_1    O1B    C1     C2     C3       -63.246   20.000   3
 CNR      var_2    C1     C2     C3     H31       61.638   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
 CNR      chir_01  C2     C1     C3     CL        positiv
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
 CNR      plan-1    C1        0.020
 CNR      plan-1    C2        0.000
 CNR      plan-1    O1A       0.000
 CNR      plan-1    O1B       0.000
# ------------------------------------------------------
