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
BIU      BIU '5-bromo-L-isoleucine                ' peptide            21  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_BIU
#
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
 BIU           N      N    NH2       0.000      0.000    0.000    0.000
 BIU           HN1    H    H         0.000      0.916    0.071   -0.428
 BIU           HN2    H    H         0.000     -0.486    0.845    0.278
 BIU           CA     C    CH1       0.000     -0.617   -1.315    0.216
 BIU           HA     H    H         0.000     -0.722   -1.498    1.294
 BIU           CB     C    CH1       0.000     -1.998   -1.345   -0.442
 BIU           HB     H    H         0.000     -1.893   -1.162   -1.521
 BIU           CG2    C    CH3       0.000     -2.641   -2.714   -0.217
 BIU           HG2B   H    H         0.000     -3.597   -2.736   -0.673
 BIU           HG2A   H    H         0.000     -2.030   -3.467   -0.644
 BIU           HG2    H    H         0.000     -2.743   -2.891    0.822
 BIU           CG1    C    CH2       0.000     -2.881   -0.259    0.175
 BIU           HG1    H    H         0.000     -2.379    0.707    0.093
 BIU           HG1A   H    H         0.000     -3.056   -0.489    1.228
 BIU           CD1    C    CH2       0.000     -4.219   -0.205   -0.566
 BIU           HD1A   H    H         0.000     -4.719   -1.172   -0.484
 BIU           HD1    H    H         0.000     -4.041    0.023   -1.619
 BIU           BR     BR   BR        0.000     -5.352    1.191    0.228
 BIU           C      C    C         0.000      0.252   -2.385   -0.393
 BIU           O      O    OC       -0.500      1.092   -2.085   -1.270
 BIU           OXT    O    OC       -0.500      0.135   -3.573   -0.021
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
 BIU      N      n/a    CA     START
 BIU      HN1    N      .      .
 BIU      HN2    N      .      .
 BIU      CA     N      C      .
 BIU      HA     CA     .      .
 BIU      CB     CA     CG1    .
 BIU      HB     CB     .      .
 BIU      CG2    CB     HG2    .
 BIU      HG2B   CG2    .      .
 BIU      HG2A   CG2    .      .
 BIU      HG2    CG2    .      .
 BIU      CG1    CB     CD1    .
 BIU      HG1    CG1    .      .
 BIU      HG1A   CG1    .      .
 BIU      CD1    CG1    BR     .
 BIU      HD1A   CD1    .      .
 BIU      HD1    CD1    .      .
 BIU      BR     CD1    .      .
 BIU      C      CA     .      END
 BIU      O      C      .      .
 BIU      OXT    C      .      .
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
 BIU      CA     N         single      1.450    0.020
 BIU      C      CA        single      1.500    0.020
 BIU      CB     CA        single      1.524    0.020
 BIU      HA     CA        single      1.099    0.020
 BIU      CG2    CB        single      1.524    0.020
 BIU      CG1    CB        single      1.524    0.020
 BIU      HB     CB        single      1.099    0.020
 BIU      HG2    CG2       single      1.059    0.020
 BIU      HG2A   CG2       single      1.059    0.020
 BIU      HG2B   CG2       single      1.059    0.020
 BIU      CD1    CG1       single      1.524    0.020
 BIU      HG1    CG1       single      1.092    0.020
 BIU      HG1A   CG1       single      1.092    0.020
 BIU      BR     CD1       single      2.012    0.020
 BIU      HD1    CD1       single      1.092    0.020
 BIU      HD1A   CD1       single      1.092    0.020
 BIU      O      C         deloc       1.250    0.020
 BIU      OXT    C         deloc       1.250    0.020
 BIU      HN1    N         single      1.010    0.020
 BIU      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
 BIU      HN1    N      HN2     120.000    3.000
 BIU      HN1    N      CA      120.000    3.000
 BIU      HN2    N      CA      120.000    3.000
 BIU      N      CA     HA      109.470    3.000
 BIU      N      CA     CB      109.470    3.000
 BIU      N      CA     C       109.470    3.000
 BIU      HA     CA     CB      108.340    3.000
 BIU      HA     CA     C       108.810    3.000
 BIU      CB     CA     C       109.470    3.000
 BIU      CA     CB     HB      108.340    3.000
 BIU      CA     CB     CG2     111.000    3.000
 BIU      CA     CB     CG1     111.000    3.000
 BIU      HB     CB     CG2     108.340    3.000
 BIU      HB     CB     CG1     108.340    3.000
 BIU      CG2    CB     CG1     111.000    3.000
 BIU      CB     CG2    HG2B    109.470    3.000
 BIU      CB     CG2    HG2A    109.470    3.000
 BIU      CB     CG2    HG2     109.470    3.000
 BIU      HG2B   CG2    HG2A    109.470    3.000
 BIU      HG2B   CG2    HG2     109.470    3.000
 BIU      HG2A   CG2    HG2     109.470    3.000
 BIU      CB     CG1    HG1     109.470    3.000
 BIU      CB     CG1    HG1A    109.470    3.000
 BIU      CB     CG1    CD1     111.000    3.000
 BIU      HG1    CG1    HG1A    107.900    3.000
 BIU      HG1    CG1    CD1     109.470    3.000
 BIU      HG1A   CG1    CD1     109.470    3.000
 BIU      CG1    CD1    HD1A    109.470    3.000
 BIU      CG1    CD1    HD1     109.470    3.000
 BIU      CG1    CD1    BR      109.500    3.000
 BIU      HD1A   CD1    HD1     107.900    3.000
 BIU      HD1A   CD1    BR      109.500    3.000
 BIU      HD1    CD1    BR      109.500    3.000
 BIU      CA     C      O       118.500    3.000
 BIU      CA     C      OXT     118.500    3.000
 BIU      O      C      OXT     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
 BIU      var_1    HN2    N      CA     C        175.000   20.000   1
 BIU      var_2    N      CA     CB     CG1      -59.936   20.000   3
 BIU      var_3    CA     CB     CG2    HG2       60.049   20.000   3
 BIU      var_4    CA     CB     CG1    CD1      174.990   20.000   3
 BIU      var_5    CB     CG1    CD1    BR      -179.984   20.000   3
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
 BIU      chir_01  CA     N      CB     C         negativ
 BIU      chir_02  CB     CA     CG2    CG1       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
 BIU      plan-1    N         0.020
 BIU      plan-1    CA        0.020
 BIU      plan-1    HN1       0.020
 BIU      plan-1    HN2       0.020
 BIU      plan-2    C         0.020
 BIU      plan-2    CA        0.020
 BIU      plan-2    O         0.020
 BIU      plan-2    OXT       0.020
# ------------------------------------------------------
