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
PCR      PCR 'P-CRESOL                            ' non-polymer        16   8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PCR
#
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
 PCR           OH     O    OH1       0.000      0.000    0.000    0.000
 PCR           HO1    H    H         0.000      0.299   -0.912   -0.114
 PCR           CZ     C    CR6       0.000     -1.276    0.003    0.469
 PCR           CE1    C    CR16      0.000     -1.514   -0.002    1.835
 PCR           HE11   H    H         0.000     -0.683   -0.007    2.530
 PCR           CD1    C    CR16      0.000     -2.810    0.000    2.309
 PCR           HD11   H    H         0.000     -2.996   -0.005    3.376
 PCR           CE2    C    CR16      0.000     -2.342    0.010   -0.418
 PCR           HE21   H    H         0.000     -2.159    0.018   -1.485
 PCR           CD2    C    CR16      0.000     -3.637    0.008    0.060
 PCR           HD21   H    H         0.000     -4.469    0.006   -0.633
 PCR           CG     C    CR6       0.000     -3.872    0.008    1.423
 PCR           CB     C    CH3       0.000     -5.286    0.012    1.942
 PCR           HB3    H    H         0.000     -5.613    1.011    2.068
 PCR           HB2    H    H         0.000     -5.917   -0.482    1.250
 PCR           HB1    H    H         0.000     -5.320   -0.492    2.874
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
 PCR      OH     n/a    CZ     START
 PCR      HO1    OH     .      .
 PCR      CZ     OH     CE2    .
 PCR      CE1    CZ     CD1    .
 PCR      HE11   CE1    .      .
 PCR      CD1    CE1    HD11   .
 PCR      HD11   CD1    .      .
 PCR      CE2    CZ     CD2    .
 PCR      HE21   CE2    .      .
 PCR      CD2    CE2    CG     .
 PCR      HD21   CD2    .      .
 PCR      CG     CD2    CB     .
 PCR      CB     CG     HB1    .
 PCR      HB3    CB     .      .
 PCR      HB2    CB     .      .
 PCR      HB1    CB     .      END
 PCR      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
 PCR      CB     CG        single      1.506    0.020
 PCR      HB1    CB        single      1.059    0.020
 PCR      HB2    CB        single      1.059    0.020
 PCR      HB3    CB        single      1.059    0.020
 PCR      CG     CD1       double      1.390    0.020
 PCR      CG     CD2       single      1.390    0.020
 PCR      CD1    CE1       single      1.390    0.020
 PCR      HD11   CD1       single      1.083    0.020
 PCR      CE1    CZ        double      1.390    0.020
 PCR      HE11   CE1       single      1.083    0.020
 PCR      CD2    CE2       double      1.390    0.020
 PCR      HD21   CD2       single      1.083    0.020
 PCR      CE2    CZ        single      1.390    0.020
 PCR      HE21   CE2       single      1.083    0.020
 PCR      CZ     OH        single      1.362    0.020
 PCR      HO1    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
 PCR      HO1    OH     CZ      109.470    3.000
 PCR      OH     CZ     CE1     120.000    3.000
 PCR      OH     CZ     CE2     120.000    3.000
 PCR      CE1    CZ     CE2     120.000    3.000
 PCR      CZ     CE1    HE11    120.000    3.000
 PCR      CZ     CE1    CD1     120.000    3.000
 PCR      HE11   CE1    CD1     120.000    3.000
 PCR      CE1    CD1    HD11    120.000    3.000
 PCR      CE1    CD1    CG      120.000    3.000
 PCR      HD11   CD1    CG      120.000    3.000
 PCR      CZ     CE2    HE21    120.000    3.000
 PCR      CZ     CE2    CD2     120.000    3.000
 PCR      HE21   CE2    CD2     120.000    3.000
 PCR      CE2    CD2    HD21    120.000    3.000
 PCR      CE2    CD2    CG      120.000    3.000
 PCR      HD21   CD2    CG      120.000    3.000
 PCR      CD2    CG     CB      120.000    3.000
 PCR      CD2    CG     CD1     120.000    3.000
 PCR      CB     CG     CD1     120.000    3.000
 PCR      CG     CB     HB3     109.470    3.000
 PCR      CG     CB     HB2     109.470    3.000
 PCR      CG     CB     HB1     109.470    3.000
 PCR      HB3    CB     HB2     109.470    3.000
 PCR      HB3    CB     HB1     109.470    3.000
 PCR      HB2    CB     HB1     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
 PCR      var_1    HO1    OH     CZ     CE2      -90.016   20.000   1
 PCR      CONST_1  OH     CZ     CE1    CD1      180.000    0.000   0
 PCR      CONST_2  CZ     CE1    CD1    CG         0.000    0.000   0
 PCR      CONST_3  OH     CZ     CE2    CD2      180.000    0.000   0
 PCR      CONST_4  CZ     CE2    CD2    CG         0.000    0.000   0
 PCR      CONST_5  CE2    CD2    CG     CB       180.000    0.000   0
 PCR      CONST_6  CD2    CG     CD1    CE1        0.000    0.000   0
 PCR      var_2    CD2    CG     CB     HB1      149.743   20.000   1
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
 PCR      plan-1    CG        0.020
 PCR      plan-1    CB        0.020
 PCR      plan-1    CD1       0.020
 PCR      plan-1    CD2       0.020
 PCR      plan-1    CE1       0.020
 PCR      plan-1    CE2       0.020
 PCR      plan-1    CZ        0.020
 PCR      plan-1    HD11      0.020
 PCR      plan-1    HE11      0.020
 PCR      plan-1    HD21      0.020
 PCR      plan-1    HE21      0.020
 PCR      plan-1    OH        0.020
# ------------------------------------------------------
