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
2HC      2HC '(2E)-3-(2-HYDROXYPHENYL)ACRYLIC ACID' non-polymer        19  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2HC
#
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
 2HC           OXT    O    OC       -0.500      0.000    0.000    0.000
 2HC           C      C    C         0.000     -0.897    0.010    0.872
 2HC           O      O    OC       -0.500     -0.588    0.021    2.085
 2HC           CA     C    C1        0.000     -2.260    0.007    0.487
 2HC           HA     H    H         0.000     -3.032    0.015    1.238
 2HC           CB     C    C1        0.000     -2.593   -0.005   -0.822
 2HC           HB     H    H         0.000     -1.822   -0.013   -1.574
 2HC           CG     C    CR6       0.000     -4.006   -0.007   -1.220
 2HC           CD2    C    CR6       0.000     -4.357   -0.016   -2.580
 2HC           OH     O    OH1       0.000     -3.391   -0.026   -3.533
 2HC           HOH    H    H         0.000     -3.165    0.883   -3.771
 2HC           CE2    C    CR16      0.000     -5.695   -0.024   -2.944
 2HC           HE2    H    H         0.000     -5.970   -0.039   -3.991
 2HC           CZ     C    CR16      0.000     -6.676   -0.012   -1.973
 2HC           HZ     H    H         0.000     -7.720   -0.014   -2.264
 2HC           CE1    C    CR16      0.000     -6.336    0.001   -0.630
 2HC           HE1    H    H         0.000     -7.114    0.010    0.123
 2HC           CD1    C    CR16      0.000     -5.013    0.003   -0.248
 2HC           HD1    H    H         0.000     -4.752    0.012    0.803
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
 2HC      OXT    n/a    C      START
 2HC      C      OXT    CA     .
 2HC      O      C      .      .
 2HC      CA     C      CB     .
 2HC      HA     CA     .      .
 2HC      CB     CA     CG     .
 2HC      HB     CB     .      .
 2HC      CG     CB     CD2    .
 2HC      CD2    CG     CE2    .
 2HC      OH     CD2    HOH    .
 2HC      HOH    OH     .      .
 2HC      CE2    CD2    CZ     .
 2HC      HE2    CE2    .      .
 2HC      CZ     CE2    CE1    .
 2HC      HZ     CZ     .      .
 2HC      CE1    CZ     CD1    .
 2HC      HE1    CE1    .      .
 2HC      CD1    CE1    HD1    .
 2HC      HD1    CD1    .      END
 2HC      CG     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
 2HC      CA     C         single      1.475    0.020
 2HC      CB     CA        double      1.330    0.020
 2HC      HA     CA        single      1.077    0.020
 2HC      O      C         deloc       1.250    0.020
 2HC      C      OXT       deloc       1.250    0.020
 2HC      CG     CB        single      1.480    0.020
 2HC      HB     CB        single      1.077    0.020
 2HC      CG     CD1       double      1.390    0.020
 2HC      CD2    CG        single      1.487    0.020
 2HC      CD1    CE1       single      1.390    0.020
 2HC      HD1    CD1       single      1.083    0.020
 2HC      CE1    CZ        double      1.390    0.020
 2HC      HE1    CE1       single      1.083    0.020
 2HC      CZ     CE2       single      1.390    0.020
 2HC      HZ     CZ        single      1.083    0.020
 2HC      CE2    CD2       double      1.390    0.020
 2HC      HE2    CE2       single      1.083    0.020
 2HC      OH     CD2       single      1.362    0.020
 2HC      HOH    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
 2HC      OXT    C      O       123.000    3.000
 2HC      OXT    C      CA      120.000    3.000
 2HC      O      C      CA      120.000    3.000
 2HC      C      CA     HA      120.000    3.000
 2HC      C      CA     CB      120.000    3.000
 2HC      HA     CA     CB      120.000    3.000
 2HC      CA     CB     HB      120.000    3.000
 2HC      CA     CB     CG      120.000    3.000
 2HC      HB     CB     CG      120.000    3.000
 2HC      CB     CG     CD2     120.000    3.000
 2HC      CB     CG     CD1     120.000    3.000
 2HC      CD2    CG     CD1     120.000    3.000
 2HC      CG     CD2    OH      120.000    3.000
 2HC      CG     CD2    CE2     120.000    3.000
 2HC      OH     CD2    CE2     120.000    3.000
 2HC      CD2    OH     HOH     109.470    3.000
 2HC      CD2    CE2    HE2     120.000    3.000
 2HC      CD2    CE2    CZ      120.000    3.000
 2HC      HE2    CE2    CZ      120.000    3.000
 2HC      CE2    CZ     HZ      120.000    3.000
 2HC      CE2    CZ     CE1     120.000    3.000
 2HC      HZ     CZ     CE1     120.000    3.000
 2HC      CZ     CE1    HE1     120.000    3.000
 2HC      CZ     CE1    CD1     120.000    3.000
 2HC      HE1    CE1    CD1     120.000    3.000
 2HC      CE1    CD1    HD1     120.000    3.000
 2HC      CE1    CD1    CG      120.000    3.000
 2HC      HD1    CD1    CG      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
 2HC      var_1    OXT    C      CA     CB        -0.076   20.000   1
 2HC      CONST_1  C      CA     CB     CG      -179.959    0.000   0
 2HC      var_2    CA     CB     CG     CD2      179.792   20.000   1
 2HC      CONST_2  CB     CG     CD1    CE1      180.000    0.000   0
 2HC      CONST_3  CB     CG     CD2    CE2      180.000    0.000   0
 2HC      var_3    CG     CD2    OH     HOH      -90.586   20.000   1
 2HC      CONST_4  CG     CD2    CE2    CZ         0.000    0.000   0
 2HC      CONST_5  CD2    CE2    CZ     CE1        0.000    0.000   0
 2HC      CONST_6  CE2    CZ     CE1    CD1        0.000    0.000   0
 2HC      CONST_7  CZ     CE1    CD1    CG         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
 2HC      plan-1    CA        0.020
 2HC      plan-1    C         0.020
 2HC      plan-1    CB        0.020
 2HC      plan-1    HA        0.020
 2HC      plan-1    CG        0.020
 2HC      plan-1    HB        0.020
 2HC      plan-2    C         0.020
 2HC      plan-2    CA        0.020
 2HC      plan-2    O         0.020
 2HC      plan-2    OXT       0.020
 2HC      plan-2    HA        0.020
 2HC      plan-3    CG        0.020
 2HC      plan-3    CB        0.020
 2HC      plan-3    CD1       0.020
 2HC      plan-3    CD2       0.020
 2HC      plan-3    CE1       0.020
 2HC      plan-3    CZ        0.020
 2HC      plan-3    CE2       0.020
 2HC      plan-3    HD1       0.020
 2HC      plan-3    HE1       0.020
 2HC      plan-3    HZ        0.020
 2HC      plan-3    HE2       0.020
 2HC      plan-3    OH        0.020
 2HC      plan-3    HB        0.020
# ------------------------------------------------------
