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
FCR      FCR 'ALPHA,ALPHA,ALPHA-TRIFLUORO-P-CRESOL' non-polymer        16  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_FCR
#
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
 FCR           F3     F    F         0.000      0.000    0.000    0.000
 FCR           C7     C    CT        0.000     -1.143    0.767   -0.250
 FCR           F1     F    F         0.000     -1.520    0.618   -1.589
 FCR           F2     F    F         0.000     -0.867    2.113    0.009
 FCR           C1     C    CR6       0.000     -2.266    0.304    0.642
 FCR           C6     C    CR16      0.000     -3.437   -0.174    0.084
 FCR           H6     H    H         0.000     -3.549   -0.209   -0.992
 FCR           C5     C    CR16      0.000     -4.465   -0.606    0.901
 FCR           H5     H    H         0.000     -5.379   -0.989    0.465
 FCR           C4     C    CR6       0.000     -4.325   -0.548    2.279
 FCR           O4     O    OH1       0.000     -5.337   -0.966    3.083
 FCR           H4     H    H         0.000     -5.923   -0.222    3.277
 FCR           C3     C    CR16      0.000     -3.149   -0.069    2.835
 FCR           H3     H    H         0.000     -3.036   -0.028    3.911
 FCR           C2     C    CR16      0.000     -2.121    0.357    2.015
 FCR           H2     H    H         0.000     -1.202    0.732    2.449
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
 FCR      F3     n/a    C7     START
 FCR      C7     F3     C1     .
 FCR      F1     C7     .      .
 FCR      F2     C7     .      .
 FCR      C1     C7     C6     .
 FCR      C6     C1     C5     .
 FCR      H6     C6     .      .
 FCR      C5     C6     C4     .
 FCR      H5     C5     .      .
 FCR      C4     C5     C3     .
 FCR      O4     C4     H4     .
 FCR      H4     O4     .      .
 FCR      C3     C4     C2     .
 FCR      H3     C3     .      .
 FCR      C2     C3     H2     .
 FCR      H2     C2     .      END
 FCR      C1     C2     .    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
 FCR      C1     C2        double      1.390    0.020
 FCR      C6     C1        single      1.390    0.020
 FCR      C1     C7        single      1.500    0.020
 FCR      C2     C3        single      1.390    0.020
 FCR      H2     C2        single      1.083    0.020
 FCR      C3     C4        double      1.390    0.020
 FCR      H3     C3        single      1.083    0.020
 FCR      C4     C5        single      1.390    0.020
 FCR      O4     C4        single      1.362    0.020
 FCR      C5     C6        double      1.390    0.020
 FCR      H5     C5        single      1.083    0.020
 FCR      H6     C6        single      1.083    0.020
 FCR      F1     C7        single      1.320    0.020
 FCR      F2     C7        single      1.320    0.020
 FCR      C7     F3        single      1.320    0.020
 FCR      H4     O4        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
 FCR      F3     C7     F1      109.470    3.000
 FCR      F3     C7     F2      109.470    3.000
 FCR      F3     C7     C1      109.470    3.000
 FCR      F1     C7     F2      109.470    3.000
 FCR      F1     C7     C1      109.470    3.000
 FCR      F2     C7     C1      109.470    3.000
 FCR      C7     C1     C6      120.000    3.000
 FCR      C7     C1     C2      120.000    3.000
 FCR      C6     C1     C2      120.000    3.000
 FCR      C1     C6     H6      120.000    3.000
 FCR      C1     C6     C5      120.000    3.000
 FCR      H6     C6     C5      120.000    3.000
 FCR      C6     C5     H5      120.000    3.000
 FCR      C6     C5     C4      120.000    3.000
 FCR      H5     C5     C4      120.000    3.000
 FCR      C5     C4     O4      120.000    3.000
 FCR      C5     C4     C3      120.000    3.000
 FCR      O4     C4     C3      120.000    3.000
 FCR      C4     O4     H4      109.470    3.000
 FCR      C4     C3     H3      120.000    3.000
 FCR      C4     C3     C2      120.000    3.000
 FCR      H3     C3     C2      120.000    3.000
 FCR      C3     C2     H2      120.000    3.000
 FCR      C3     C2     C1      120.000    3.000
 FCR      H2     C2     C1      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
 FCR      var_1    F3     C7     C1     C6      -120.003   20.000   1
 FCR      CONST_1  C7     C1     C2     C3       180.000    0.000   0
 FCR      CONST_2  C7     C1     C6     C5       180.000    0.000   0
 FCR      CONST_3  C1     C6     C5     C4         0.000    0.000   0
 FCR      CONST_4  C6     C5     C4     C3         0.000    0.000   0
 FCR      var_2    C5     C4     O4     H4       -90.218   20.000   1
 FCR      CONST_5  C5     C4     C3     C2         0.000    0.000   0
 FCR      CONST_6  C4     C3     C2     C1         0.000    0.000   0
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
 FCR      chir_01  C7     C1     F1     F2        negativ
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
 FCR      plan-1    C1        0.020
 FCR      plan-1    C2        0.020
 FCR      plan-1    C6        0.020
 FCR      plan-1    C7        0.020
 FCR      plan-1    C3        0.020
 FCR      plan-1    C4        0.020
 FCR      plan-1    C5        0.020
 FCR      plan-1    H2        0.020
 FCR      plan-1    H3        0.020
 FCR      plan-1    O4        0.020
 FCR      plan-1    H5        0.020
 FCR      plan-1    H6        0.020
# ------------------------------------------------------
