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
HPZ      HPZ '(2E,4E)-2-HYDROXY-6-OXO-6-PHENYLHEXA' non-polymer        25  16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HPZ
#
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
 HPZ           OA1    O    OC       -0.500      0.000    0.000    0.000
 HPZ           CA1    C    C         0.000     -1.247   -0.057   -0.077
 HPZ           OA2    O    OC       -0.500     -1.910    0.982   -0.293
 HPZ           CA2    C    C         0.000     -1.938   -1.351    0.086
 HPZ           OA3    O    OH1       0.000     -1.217   -2.492    0.211
 HPZ           HOA3   H    H         0.000     -0.271   -2.289    0.173
 HPZ           CA3    C    C1        0.000     -3.295   -1.398    0.111
 HPZ           HA3    H    H         0.000     -3.802   -2.348    0.102
 HPZ           CA4    C    C1        0.000     -4.043   -0.200    0.149
 HPZ           HA4    H    H         0.000     -3.540    0.745    0.264
 HPZ           CA5    C    C1        0.000     -5.395   -0.241    0.040
 HPZ           HA5    H    H         0.000     -5.898   -1.186   -0.075
 HPZ           CA6    C    C         0.000     -6.169    0.998    0.079
 HPZ           OA4    O    O         0.000     -5.600    2.067    0.208
 HPZ           CB1    C    CR6       0.000     -7.643    0.954   -0.039
 HPZ           CB2    C    CR16      0.000     -8.298   -0.270   -0.188
 HPZ           HB2    H    H         0.000     -7.728   -1.190   -0.218
 HPZ           CB3    C    CR16      0.000     -9.672   -0.303   -0.296
 HPZ           HB3    H    H         0.000    -10.182   -1.252   -0.411
 HPZ           CB6    C    CR16      0.000     -8.384    2.137   -0.003
 HPZ           HB6    H    H         0.000     -7.882    3.090    0.110
 HPZ           CB5    C    CR16      0.000     -9.759    2.088   -0.112
 HPZ           HB5    H    H         0.000    -10.336    3.004   -0.084
 HPZ           CB4    C    CR16      0.000    -10.402    0.872   -0.259
 HPZ           HB4    H    H         0.000    -11.481    0.839   -0.345
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
 HPZ      OA1    n/a    CA1    START
 HPZ      CA1    OA1    CA2    .
 HPZ      OA2    CA1    .      .
 HPZ      CA2    CA1    CA3    .
 HPZ      OA3    CA2    HOA3   .
 HPZ      HOA3   OA3    .      .
 HPZ      CA3    CA2    CA4    .
 HPZ      HA3    CA3    .      .
 HPZ      CA4    CA3    CA5    .
 HPZ      HA4    CA4    .      .
 HPZ      CA5    CA4    CA6    .
 HPZ      HA5    CA5    .      .
 HPZ      CA6    CA5    CB1    .
 HPZ      OA4    CA6    .      .
 HPZ      CB1    CA6    CB6    .
 HPZ      CB2    CB1    CB3    .
 HPZ      HB2    CB2    .      .
 HPZ      CB3    CB2    HB3    .
 HPZ      HB3    CB3    .      .
 HPZ      CB6    CB1    CB5    .
 HPZ      HB6    CB6    .      .
 HPZ      CB5    CB6    CB4    .
 HPZ      HB5    CB5    .      .
 HPZ      CB4    CB5    HB4    .
 HPZ      HB4    CB4    .      END
 HPZ      CB3    CB4    .    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
 HPZ      CB3    CB2       single      1.390    0.020
 HPZ      CB3    CB4       double      1.390    0.020
 HPZ      HB3    CB3       single      1.083    0.020
 HPZ      CB4    CB5       single      1.390    0.020
 HPZ      HB4    CB4       single      1.083    0.020
 HPZ      CB5    CB6       double      1.390    0.020
 HPZ      HB5    CB5       single      1.083    0.020
 HPZ      CB6    CB1       single      1.390    0.020
 HPZ      HB6    CB6       single      1.083    0.020
 HPZ      CB1    CA6       single      1.500    0.020
 HPZ      CB2    CB1       double      1.390    0.020
 HPZ      HB2    CB2       single      1.083    0.020
 HPZ      CA6    CA5       single      1.475    0.020
 HPZ      OA4    CA6       double      1.220    0.020
 HPZ      CA5    CA4       double      1.330    0.020
 HPZ      HA5    CA5       single      1.077    0.020
 HPZ      CA4    CA3       single      1.460    0.020
 HPZ      HA4    CA4       single      1.077    0.020
 HPZ      CA3    CA2       double      1.340    0.020
 HPZ      HA3    CA3       single      1.077    0.020
 HPZ      OA3    CA2       single      1.330    0.020
 HPZ      CA2    CA1       single      1.460    0.020
 HPZ      HOA3   OA3       single      0.967    0.020
 HPZ      OA2    CA1       deloc       1.250    0.020
 HPZ      CA1    OA1       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
 HPZ      OA1    CA1    OA2     123.000    3.000
 HPZ      OA1    CA1    CA2     120.000    3.000
 HPZ      OA2    CA1    CA2     120.000    3.000
 HPZ      CA1    CA2    OA3     120.000    3.000
 HPZ      CA1    CA2    CA3     120.000    3.000
 HPZ      OA3    CA2    CA3     120.000    3.000
 HPZ      CA2    OA3    HOA3    109.470    3.000
 HPZ      CA2    CA3    HA3     120.000    3.000
 HPZ      CA2    CA3    CA4     120.000    3.000
 HPZ      HA3    CA3    CA4     120.000    3.000
 HPZ      CA3    CA4    HA4     120.000    3.000
 HPZ      CA3    CA4    CA5     120.000    3.000
 HPZ      HA4    CA4    CA5     120.000    3.000
 HPZ      CA4    CA5    HA5     120.000    3.000
 HPZ      CA4    CA5    CA6     120.000    3.000
 HPZ      HA5    CA5    CA6     120.000    3.000
 HPZ      CA5    CA6    OA4     120.500    3.000
 HPZ      CA5    CA6    CB1     120.000    3.000
 HPZ      OA4    CA6    CB1     120.500    3.000
 HPZ      CA6    CB1    CB2     120.000    3.000
 HPZ      CA6    CB1    CB6     120.000    3.000
 HPZ      CB2    CB1    CB6     120.000    3.000
 HPZ      CB1    CB2    HB2     120.000    3.000
 HPZ      CB1    CB2    CB3     120.000    3.000
 HPZ      HB2    CB2    CB3     120.000    3.000
 HPZ      CB2    CB3    HB3     120.000    3.000
 HPZ      CB2    CB3    CB4     120.000    3.000
 HPZ      HB3    CB3    CB4     120.000    3.000
 HPZ      CB1    CB6    HB6     120.000    3.000
 HPZ      CB1    CB6    CB5     120.000    3.000
 HPZ      HB6    CB6    CB5     120.000    3.000
 HPZ      CB6    CB5    HB5     120.000    3.000
 HPZ      CB6    CB5    CB4     120.000    3.000
 HPZ      HB5    CB5    CB4     120.000    3.000
 HPZ      CB5    CB4    HB4     120.000    3.000
 HPZ      CB5    CB4    CB3     120.000    3.000
 HPZ      HB4    CB4    CB3     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
 HPZ      var_1    OA1    CA1    CA2    CA3      174.664   20.000   1
 HPZ      var_2    CA1    CA2    OA3    HOA3       0.015   20.000   1
 HPZ      CONST_1  CA1    CA2    CA3    CA4       -7.871    0.000   0
 HPZ      var_3    CA2    CA3    CA4    CA5      173.459   20.000   1
 HPZ      CONST_2  CA3    CA4    CA5    CA6      180.000    0.000   0
 HPZ      var_4    CA4    CA5    CA6    CB1     -179.939   20.000   1
 HPZ      var_5    CA5    CA6    CB1    CB6     -179.947   20.000   1
 HPZ      CONST_3  CA6    CB1    CB2    CB3      180.000    0.000   0
 HPZ      CONST_4  CB1    CB2    CB3    CB4        0.000    0.000   0
 HPZ      CONST_5  CB2    CB3    CB4    CB5        0.000    0.000   0
 HPZ      CONST_6  CA6    CB1    CB6    CB5      180.000    0.000   0
 HPZ      CONST_7  CB1    CB6    CB5    CB4        0.000    0.000   0
 HPZ      CONST_8  CB6    CB5    CB4    CB3        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
 HPZ      plan-1    CB3       0.020
 HPZ      plan-1    CB4       0.020
 HPZ      plan-1    CB2       0.020
 HPZ      plan-1    HB3       0.020
 HPZ      plan-1    CB5       0.020
 HPZ      plan-1    CB6       0.020
 HPZ      plan-1    CB1       0.020
 HPZ      plan-1    HB4       0.020
 HPZ      plan-1    HB5       0.020
 HPZ      plan-1    HB6       0.020
 HPZ      plan-1    CA6       0.020
 HPZ      plan-1    HB2       0.020
 HPZ      plan-2    CA6       0.020
 HPZ      plan-2    CB1       0.020
 HPZ      plan-2    OA4       0.020
 HPZ      plan-2    CA5       0.020
 HPZ      plan-2    HA5       0.020
 HPZ      plan-3    CA5       0.020
 HPZ      plan-3    CA6       0.020
 HPZ      plan-3    CA4       0.020
 HPZ      plan-3    HA5       0.020
 HPZ      plan-3    CA3       0.020
 HPZ      plan-3    HA4       0.020
 HPZ      plan-3    HA3       0.020
 HPZ      plan-4    CA3       0.020
 HPZ      plan-4    CA4       0.020
 HPZ      plan-4    CA2       0.020
 HPZ      plan-4    HA3       0.020
 HPZ      plan-4    OA3       0.020
 HPZ      plan-4    CA1       0.020
 HPZ      plan-4    HA4       0.020
 HPZ      plan-5    CA1       0.020
 HPZ      plan-5    CA2       0.020
 HPZ      plan-5    OA2       0.020
 HPZ      plan-5    OA1       0.020
# ------------------------------------------------------
