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
TCF      TCF '3-(4-BROMOPHENYL)PROPANAMIDE        ' non-polymer        22  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TCF
#
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
 TCF           BR     BR   BR        0.000      0.000    0.000    0.000
 TCF           CB4    C    CR6       0.000     -1.878   -0.002    0.225
 TCF           CB3    C    CR16      0.000     -2.564    1.195    0.317
 TCF           HB3    H    H         0.000     -2.026    2.133    0.260
 TCF           CB2    C    CR16      0.000     -3.937    1.194    0.482
 TCF           HB2    H    H         0.000     -4.475    2.131    0.555
 TCF           CB5    C    CR16      0.000     -2.565   -1.200    0.303
 TCF           HB5    H    H         0.000     -2.027   -2.137    0.236
 TCF           CB6    C    CR16      0.000     -3.937   -1.201    0.467
 TCF           HB6    H    H         0.000     -4.474   -2.140    0.528
 TCF           CB1    C    CR6       0.000     -4.623   -0.004    0.554
 TCF           C3B    C    CH2       0.000     -6.120   -0.005    0.733
 TCF           H3B1   H    H         0.000     -6.420    0.881    1.297
 TCF           H3B2   H    H         0.000     -6.420   -0.901    1.281
 TCF           C2B    C    CH2       0.000     -6.798    0.007   -0.639
 TCF           H2B1   H    H         0.000     -6.496   -0.879   -1.201
 TCF           H2B2   H    H         0.000     -6.496    0.903   -1.185
 TCF           C1B    C    C         0.000     -8.294    0.006   -0.460
 TCF           O1B    O    O         0.000     -8.771   -0.004    0.655
 TCF           NXT    N    NH2       0.000     -9.102    0.009   -1.538
 TCF           HXT2   H    H         0.000     -8.709    0.012   -2.471
 TCF           HXT1   H    H         0.000    -10.108    0.008   -1.422
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
 TCF      BR     n/a    CB4    START
 TCF      CB4    BR     CB5    .
 TCF      CB3    CB4    CB2    .
 TCF      HB3    CB3    .      .
 TCF      CB2    CB3    HB2    .
 TCF      HB2    CB2    .      .
 TCF      CB5    CB4    CB6    .
 TCF      HB5    CB5    .      .
 TCF      CB6    CB5    CB1    .
 TCF      HB6    CB6    .      .
 TCF      CB1    CB6    C3B    .
 TCF      C3B    CB1    C2B    .
 TCF      H3B1   C3B    .      .
 TCF      H3B2   C3B    .      .
 TCF      C2B    C3B    C1B    .
 TCF      H2B1   C2B    .      .
 TCF      H2B2   C2B    .      .
 TCF      C1B    C2B    NXT    .
 TCF      O1B    C1B    .      .
 TCF      NXT    C1B    HXT1   .
 TCF      HXT2   NXT    .      .
 TCF      HXT1   NXT    .      END
 TCF      CB1    CB2    .    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
 TCF      O1B    C1B       double      1.220    0.020
 TCF      C1B    C2B       single      1.510    0.020
 TCF      NXT    C1B       single      1.332    0.020
 TCF      C2B    C3B       single      1.524    0.020
 TCF      C3B    CB1       single      1.511    0.020
 TCF      CB1    CB2       single      1.390    0.020
 TCF      CB1    CB6       double      1.390    0.020
 TCF      CB2    CB3       double      1.390    0.020
 TCF      CB3    CB4       single      1.390    0.020
 TCF      CB6    CB5       single      1.390    0.020
 TCF      CB5    CB4       double      1.390    0.020
 TCF      CB4    BR        single      1.890    0.020
 TCF      H2B1   C2B       single      1.092    0.020
 TCF      H2B2   C2B       single      1.092    0.020
 TCF      HXT1   NXT       single      1.010    0.020
 TCF      HXT2   NXT       single      1.010    0.020
 TCF      H3B1   C3B       single      1.092    0.020
 TCF      H3B2   C3B       single      1.092    0.020
 TCF      HB2    CB2       single      1.083    0.020
 TCF      HB6    CB6       single      1.083    0.020
 TCF      HB3    CB3       single      1.083    0.020
 TCF      HB5    CB5       single      1.083    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
 TCF      BR     CB4    CB3     120.000    3.000
 TCF      BR     CB4    CB5     120.000    3.000
 TCF      CB3    CB4    CB5     120.000    3.000
 TCF      CB4    CB3    HB3     120.000    3.000
 TCF      CB4    CB3    CB2     120.000    3.000
 TCF      HB3    CB3    CB2     120.000    3.000
 TCF      CB3    CB2    HB2     120.000    3.000
 TCF      CB3    CB2    CB1     120.000    3.000
 TCF      HB2    CB2    CB1     120.000    3.000
 TCF      CB4    CB5    HB5     120.000    3.000
 TCF      CB4    CB5    CB6     120.000    3.000
 TCF      HB5    CB5    CB6     120.000    3.000
 TCF      CB5    CB6    HB6     120.000    3.000
 TCF      CB5    CB6    CB1     120.000    3.000
 TCF      HB6    CB6    CB1     120.000    3.000
 TCF      CB6    CB1    C3B     120.000    3.000
 TCF      CB6    CB1    CB2     120.000    3.000
 TCF      C3B    CB1    CB2     120.000    3.000
 TCF      CB1    C3B    H3B1    109.470    3.000
 TCF      CB1    C3B    H3B2    109.470    3.000
 TCF      CB1    C3B    C2B     109.470    3.000
 TCF      H3B1   C3B    H3B2    107.900    3.000
 TCF      H3B1   C3B    C2B     109.470    3.000
 TCF      H3B2   C3B    C2B     109.470    3.000
 TCF      C3B    C2B    H2B1    109.470    3.000
 TCF      C3B    C2B    H2B2    109.470    3.000
 TCF      C3B    C2B    C1B     109.470    3.000
 TCF      H2B1   C2B    H2B2    107.900    3.000
 TCF      H2B1   C2B    C1B     109.470    3.000
 TCF      H2B2   C2B    C1B     109.470    3.000
 TCF      C2B    C1B    O1B     120.500    3.000
 TCF      C2B    C1B    NXT     116.500    3.000
 TCF      O1B    C1B    NXT     123.000    3.000
 TCF      C1B    NXT    HXT2    120.000    3.000
 TCF      C1B    NXT    HXT1    120.000    3.000
 TCF      HXT2   NXT    HXT1    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
 TCF      CONST_1  BR     CB4    CB3    CB2      180.000    0.000   0
 TCF      CONST_2  CB4    CB3    CB2    CB1        0.000    0.000   0
 TCF      CONST_3  BR     CB4    CB5    CB6      180.000    0.000   0
 TCF      CONST_4  CB4    CB5    CB6    CB1        0.000    0.000   0
 TCF      CONST_5  CB5    CB6    CB1    C3B      180.000    0.000   0
 TCF      CONST_6  CB6    CB1    CB2    CB3        0.000    0.000   0
 TCF      var_1    CB6    CB1    C3B    C2B      -90.277   20.000   2
 TCF      var_2    CB1    C3B    C2B    C1B      180.000   20.000   3
 TCF      var_3    C3B    C2B    C1B    NXT     -179.688   20.000   3
 TCF      CONST_7  C2B    C1B    NXT    HXT1     180.000    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
 TCF      plan-1    C1B       0.020
 TCF      plan-1    O1B       0.020
 TCF      plan-1    C2B       0.020
 TCF      plan-1    NXT       0.020
 TCF      plan-1    HXT2      0.020
 TCF      plan-1    HXT1      0.020
 TCF      plan-2    CB1       0.020
 TCF      plan-2    C3B       0.020
 TCF      plan-2    CB2       0.020
 TCF      plan-2    CB6       0.020
 TCF      plan-2    CB3       0.020
 TCF      plan-2    CB5       0.020
 TCF      plan-2    CB4       0.020
 TCF      plan-2    HB2       0.020
 TCF      plan-2    HB3       0.020
 TCF      plan-2    HB6       0.020
 TCF      plan-2    HB5       0.020
 TCF      plan-2    BR        0.020
 TCF      plan-3    NXT       0.020
 TCF      plan-3    C1B       0.020
 TCF      plan-3    HXT1      0.020
 TCF      plan-3    HXT2      0.020
# ------------------------------------------------------
