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
4BF      4BF '4-BROMO-L-PHENYLALANINE             ' peptide            22  13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_4BF
#
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
 4BF           N      N    NH2       0.000      0.000    0.000    0.000
 4BF           HN1    H    H         0.000      0.995    0.063   -0.182
 4BF           HN2    H    H         0.000     -0.463    0.752    0.497
 4BF           CA     C    CH1       0.000     -0.764   -1.170   -0.453
 4BF           HCA    H    H         0.000     -1.144   -1.721    0.419
 4BF           CB     C    CH2       0.000     -1.940   -0.708   -1.316
 4BF           HB3    H    H         0.000     -2.453   -1.579   -1.728
 4BF           HB2    H    H         0.000     -1.568   -0.086   -2.134
 4BF           CG     C    CR6       0.000     -2.899    0.090   -0.472
 4BF           CD1    C    CR16      0.000     -3.936   -0.546    0.185
 4BF           HD1    H    H         0.000     -4.062   -1.617    0.090
 4BF           CD2    C    CR16      0.000     -2.744    1.460   -0.358
 4BF           HD2    H    H         0.000     -1.934    1.958   -0.876
 4BF           CE2    C    CR16      0.000     -3.624    2.193    0.416
 4BF           HE2    H    H         0.000     -3.503    3.265    0.504
 4BF           CZ     C    CR6       0.000     -4.658    1.556    1.078
 4BF           BR     BR   BR        0.000     -5.863    2.559    2.137
 4BF           CE1    C    CR16      0.000     -4.813    0.187    0.964
 4BF           HE1    H    H         0.000     -5.621   -0.312    1.484
 4BF           C      C    C         0.000      0.132   -2.070   -1.265
 4BF           OXT    O    OC       -0.500     -0.175   -3.271   -1.433
 4BF           O      O    OC       -0.500      1.183   -1.616   -1.770
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
 4BF      N      n/a    CA     START
 4BF      HN1    N      .      .
 4BF      HN2    N      .      .
 4BF      CA     N      C      .
 4BF      HCA    CA     .      .
 4BF      CB     CA     CG     .
 4BF      HB3    CB     .      .
 4BF      HB2    CB     .      .
 4BF      CG     CB     CD2    .
 4BF      CD1    CG     HD1    .
 4BF      HD1    CD1    .      .
 4BF      CD2    CG     CE2    .
 4BF      HD2    CD2    .      .
 4BF      CE2    CD2    CZ     .
 4BF      HE2    CE2    .      .
 4BF      CZ     CE2    CE1    .
 4BF      BR     CZ     .      .
 4BF      CE1    CZ     HE1    .
 4BF      HE1    CE1    .      .
 4BF      C      CA     .      END
 4BF      OXT    C      .      .
 4BF      O      C      .      .
 4BF      CD1    CE1    .    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
 4BF      CD1    CE1       double      1.390    0.020
 4BF      CD1    CG        single      1.390    0.020
 4BF      HD1    CD1       single      1.083    0.020
 4BF      CE1    CZ        single      1.390    0.020
 4BF      HE1    CE1       single      1.083    0.020
 4BF      BR     CZ        single      1.890    0.020
 4BF      CZ     CE2       double      1.390    0.020
 4BF      CE2    CD2       single      1.390    0.020
 4BF      HE2    CE2       single      1.083    0.020
 4BF      CD2    CG        double      1.390    0.020
 4BF      HD2    CD2       single      1.083    0.020
 4BF      CG     CB        single      1.511    0.020
 4BF      CB     CA        single      1.524    0.020
 4BF      HB3    CB        single      1.092    0.020
 4BF      HB2    CB        single      1.092    0.020
 4BF      CA     N         single      1.450    0.020
 4BF      C      CA        single      1.500    0.020
 4BF      HCA    CA        single      1.099    0.020
 4BF      OXT    C         deloc       1.250    0.020
 4BF      O      C         deloc       1.250    0.020
 4BF      HN1    N         single      1.010    0.020
 4BF      HN2    N         single      1.010    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
 4BF      HN1    N      HN2     120.000    3.000
 4BF      HN1    N      CA      120.000    3.000
 4BF      HN2    N      CA      120.000    3.000
 4BF      N      CA     HCA     109.470    3.000
 4BF      N      CA     CB      109.470    3.000
 4BF      N      CA     C       109.470    3.000
 4BF      HCA    CA     CB      108.340    3.000
 4BF      HCA    CA     C       108.810    3.000
 4BF      CB     CA     C       109.470    3.000
 4BF      CA     CB     HB3     109.470    3.000
 4BF      CA     CB     HB2     109.470    3.000
 4BF      CA     CB     CG      109.470    3.000
 4BF      HB3    CB     HB2     107.900    3.000
 4BF      HB3    CB     CG      109.470    3.000
 4BF      HB2    CB     CG      109.470    3.000
 4BF      CB     CG     CD1     120.000    3.000
 4BF      CB     CG     CD2     120.000    3.000
 4BF      CD1    CG     CD2     120.000    3.000
 4BF      CG     CD1    HD1     120.000    3.000
 4BF      CG     CD1    CE1     120.000    3.000
 4BF      HD1    CD1    CE1     120.000    3.000
 4BF      CG     CD2    HD2     120.000    3.000
 4BF      CG     CD2    CE2     120.000    3.000
 4BF      HD2    CD2    CE2     120.000    3.000
 4BF      CD2    CE2    HE2     120.000    3.000
 4BF      CD2    CE2    CZ      120.000    3.000
 4BF      HE2    CE2    CZ      120.000    3.000
 4BF      CE2    CZ     BR      120.000    3.000
 4BF      CE2    CZ     CE1     120.000    3.000
 4BF      BR     CZ     CE1     120.000    3.000
 4BF      CZ     CE1    HE1     120.000    3.000
 4BF      CZ     CE1    CD1     120.000    3.000
 4BF      HE1    CE1    CD1     120.000    3.000
 4BF      CA     C      OXT     118.500    3.000
 4BF      CA     C      O       118.500    3.000
 4BF      OXT    C      O       123.000    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
 4BF      var_1    HN2    N      CA     C        175.000   20.000   1
 4BF      var_2    N      CA     CB     CG       -65.076   20.000   3
 4BF      var_3    CA     CB     CG     CD2       90.059   20.000   2
 4BF      CONST_1  CB     CG     CD1    CE1      180.000    0.000   0
 4BF      CONST_2  CG     CD1    CE1    CZ         0.000    0.000   0
 4BF      CONST_3  CB     CG     CD2    CE2      180.000    0.000   0
 4BF      CONST_4  CG     CD2    CE2    CZ         0.000    0.000   0
 4BF      CONST_5  CD2    CE2    CZ     CE1        0.000    0.000   0
 4BF      CONST_6  CE2    CZ     CE1    CD1        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
 4BF      chir_01  CA     CB     N      C         positiv
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
 4BF      plan-1    CD1       0.020
 4BF      plan-1    CE1       0.020
 4BF      plan-1    CG        0.020
 4BF      plan-1    HD1       0.020
 4BF      plan-1    CZ        0.020
 4BF      plan-1    CE2       0.020
 4BF      plan-1    CD2       0.020
 4BF      plan-1    HE1       0.020
 4BF      plan-1    BR        0.020
 4BF      plan-1    HE2       0.020
 4BF      plan-1    HD2       0.020
 4BF      plan-1    CB        0.020
 4BF      plan-2    N         0.020
 4BF      plan-2    CA        0.020
 4BF      plan-2    HN1       0.020
 4BF      plan-2    HN2       0.020
 4BF      plan-3    C         0.020
 4BF      plan-3    CA        0.020
 4BF      plan-3    OXT       0.020
 4BF      plan-3    O         0.020
# ------------------------------------------------------
