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
3CH      3CH '3-CHLOROPHENOL                      ' non-polymer        13   8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3CH
#
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
 3CH           CL     CL   CL        0.000      0.000    0.000    0.000
 3CH           C3     C    CR6       0.000     -1.501   -0.003    0.872
 3CH           C4     C    CR16      0.000     -1.497    0.008    2.255
 3CH           HC4    H    H         0.000     -0.556    0.019    2.792
 3CH           C2     C    CR16      0.000     -2.700   -0.022    0.184
 3CH           HC2    H    H         0.000     -2.703   -0.039   -0.899
 3CH           C1     C    CR6       0.000     -3.899   -0.019    0.882
 3CH           OH     O    OH1       0.000     -5.079   -0.032    0.207
 3CH           HO     H    H         0.000     -5.364    0.877    0.040
 3CH           C6     C    CR16      0.000     -3.891   -0.007    2.269
 3CH           HC6    H    H         0.000     -4.826   -0.008    2.815
 3CH           C5     C    CR16      0.000     -2.691    0.006    2.953
 3CH           HC5    H    H         0.000     -2.685    0.015    4.036
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
 3CH      CL     n/a    C3     START
 3CH      C3     CL     C2     .
 3CH      C4     C3     HC4    .
 3CH      HC4    C4     .      .
 3CH      C2     C3     C1     .
 3CH      HC2    C2     .      .
 3CH      C1     C2     C6     .
 3CH      OH     C1     HO     .
 3CH      HO     OH     .      .
 3CH      C6     C1     C5     .
 3CH      HC6    C6     .      .
 3CH      C5     C6     HC5    .
 3CH      HC5    C5     .      END
 3CH      C4     C5     .    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
 3CH      C4     C5        double      1.390    0.020
 3CH      C4     C3        single      1.390    0.020
 3CH      HC4    C4        single      1.083    0.020
 3CH      C5     C6        single      1.390    0.020
 3CH      HC5    C5        single      1.083    0.020
 3CH      C2     C3        double      1.390    0.020
 3CH      C3     CL        single      1.795    0.020
 3CH      C6     C1        double      1.390    0.020
 3CH      HC6    C6        single      1.083    0.020
 3CH      C1     C2        single      1.390    0.020
 3CH      HC2    C2        single      1.083    0.020
 3CH      OH     C1        single      1.362    0.020
 3CH      HO     OH        single      0.967    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
 3CH      CL     C3     C4      120.000    3.000
 3CH      CL     C3     C2      120.000    3.000
 3CH      C4     C3     C2      120.000    3.000
 3CH      C3     C4     HC4     120.000    3.000
 3CH      C3     C4     C5      120.000    3.000
 3CH      HC4    C4     C5      120.000    3.000
 3CH      C3     C2     HC2     120.000    3.000
 3CH      C3     C2     C1      120.000    3.000
 3CH      HC2    C2     C1      120.000    3.000
 3CH      C2     C1     OH      120.000    3.000
 3CH      C2     C1     C6      120.000    3.000
 3CH      OH     C1     C6      120.000    3.000
 3CH      C1     OH     HO      109.470    3.000
 3CH      C1     C6     HC6     120.000    3.000
 3CH      C1     C6     C5      120.000    3.000
 3CH      HC6    C6     C5      120.000    3.000
 3CH      C6     C5     HC5     120.000    3.000
 3CH      C6     C5     C4      120.000    3.000
 3CH      HC5    C5     C4      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
 3CH      CONST_1  CL     C3     C4     C5       180.000    0.000   0
 3CH      CONST_2  C3     C4     C5     C6         0.000    0.000   0
 3CH      CONST_3  CL     C3     C2     C1       180.000    0.000   0
 3CH      CONST_4  C3     C2     C1     C6         0.000    0.000   0
 3CH      var_1    C2     C1     OH     HO       -90.238   20.000   1
 3CH      CONST_5  C2     C1     C6     C5         0.000    0.000   0
 3CH      CONST_6  C1     C6     C5     C4         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
 3CH      plan-1    C4        0.020
 3CH      plan-1    C5        0.020
 3CH      plan-1    C3        0.020
 3CH      plan-1    HC4       0.020
 3CH      plan-1    C6        0.020
 3CH      plan-1    C2        0.020
 3CH      plan-1    C1        0.020
 3CH      plan-1    HC5       0.020
 3CH      plan-1    CL        0.020
 3CH      plan-1    HC6       0.020
 3CH      plan-1    HC2       0.020
 3CH      plan-1    OH        0.020
# ------------------------------------------------------
