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
DBY      DBY '3,5 DIBROMOTYROSINE                 ' peptide            23  15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DBY
#
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
 DBY           N      N    NH2       0.000      0.000    0.000    0.000
 DBY           HN1    H    H         0.000      1.010   -0.009   -0.084
 DBY           HN2    H    H         0.000     -0.556    0.421   -0.735
 DBY           CA     C    CH1       0.000     -0.651   -0.591    1.176
 DBY           HA     H    H         0.000     -1.161    0.198    1.747
 DBY           CB     C    CH2       0.000     -1.674   -1.634    0.723
 DBY           HB2    H    H         0.000     -2.157   -2.073    1.598
 DBY           HB3    H    H         0.000     -1.166   -2.418    0.157
 DBY           CG     C    CR6       0.000     -2.712   -0.974   -0.148
 DBY           CD2    C    CR16      0.000     -3.856   -0.445    0.421
 DBY           HD2    H    H         0.000     -4.007   -0.509    1.492
 DBY           CE2    C    CR6       0.000     -4.806    0.165   -0.375
 DBY           BR2    BR   BR        0.000     -6.368    0.892    0.406
 DBY           CZ     C    CR6       0.000     -4.618    0.236   -1.747
 DBY           OH     O    OH1       0.000     -5.556    0.829   -2.533
 DBY           HH     H    H         0.000     -6.201    0.168   -2.818
 DBY           CE1    C    CR6       0.000     -3.472   -0.301   -2.316
 DBY           BR1    BR   BR        0.000     -3.211   -0.206   -4.187
 DBY           CD1    C    CR16      0.000     -2.522   -0.904   -1.514
 DBY           HD1    H    H         0.000     -1.627   -1.323   -1.958
 DBY           C      C    C         0.000      0.386   -1.250    2.048
 DBY           O      O    OC       -0.500      1.420   -1.733    1.534
 DBY           OXT    O    OC       -0.500      0.215   -1.313    3.285
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
 DBY      N      n/a    CA     START
 DBY      HN1    N      .      .
 DBY      HN2    N      .      .
 DBY      CA     N      C      .
 DBY      HA     CA     .      .
 DBY      CB     CA     CG     .
 DBY      HB2    CB     .      .
 DBY      HB3    CB     .      .
 DBY      CG     CB     CD2    .
 DBY      CD2    CG     CE2    .
 DBY      HD2    CD2    .      .
 DBY      CE2    CD2    CZ     .
 DBY      BR2    CE2    .      .
 DBY      CZ     CE2    CE1    .
 DBY      OH     CZ     HH     .
 DBY      HH     OH     .      .
 DBY      CE1    CZ     CD1    .
 DBY      BR1    CE1    .      .
 DBY      CD1    CE1    HD1    .
 DBY      HD1    CD1    .      .
 DBY      C      CA     .      END
 DBY      O      C      .      .
 DBY      OXT    C      .      .
 DBY      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
 DBY      CA     N         single      1.450    0.020
 DBY      C      CA        single      1.500    0.020
 DBY      CB     CA        single      1.524    0.020
 DBY      HA     CA        single      1.099    0.020
 DBY      O      C         deloc       1.250    0.020
 DBY      OXT    C         deloc       1.250    0.020
 DBY      CG     CB        single      1.511    0.020
 DBY      HB2    CB        single      1.092    0.020
 DBY      HB3    CB        single      1.092    0.020
 DBY      CG     CD1       double      1.390    0.020
 DBY      CD2    CG        single      1.390    0.020
 DBY      CD1    CE1       single      1.390    0.020
 DBY      HD1    CD1       single      1.083    0.020
 DBY      CE1    CZ        double      1.487    0.020
 DBY      BR1    CE1       single      1.890    0.020
 DBY      CE2    CD2       double      1.390    0.020
 DBY      HD2    CD2       single      1.083    0.020
 DBY      CZ     CE2       single      1.487    0.020
 DBY      BR2    CE2       single      1.890    0.020
 DBY      OH     CZ        single      1.362    0.020
 DBY      HH     OH        single      0.967    0.020
 DBY      HN1    N         single      1.010    0.020
 DBY      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
 DBY      HN1    N      HN2     120.000    3.000
 DBY      HN1    N      CA      120.000    3.000
 DBY      HN2    N      CA      120.000    3.000
 DBY      N      CA     HA      109.470    3.000
 DBY      N      CA     CB      109.470    3.000
 DBY      N      CA     C       109.470    3.000
 DBY      HA     CA     CB      108.340    3.000
 DBY      HA     CA     C       108.810    3.000
 DBY      CB     CA     C       109.470    3.000
 DBY      CA     CB     HB2     109.470    3.000
 DBY      CA     CB     HB3     109.470    3.000
 DBY      CA     CB     CG      109.470    3.000
 DBY      HB2    CB     HB3     107.900    3.000
 DBY      HB2    CB     CG      109.470    3.000
 DBY      HB3    CB     CG      109.470    3.000
 DBY      CB     CG     CD2     120.000    3.000
 DBY      CB     CG     CD1     120.000    3.000
 DBY      CD2    CG     CD1     120.000    3.000
 DBY      CG     CD2    HD2     120.000    3.000
 DBY      CG     CD2    CE2     120.000    3.000
 DBY      HD2    CD2    CE2     120.000    3.000
 DBY      CD2    CE2    BR2     120.000    3.000
 DBY      CD2    CE2    CZ      120.000    3.000
 DBY      BR2    CE2    CZ      120.000    3.000
 DBY      CE2    CZ     OH      120.000    3.000
 DBY      CE2    CZ     CE1     120.000    3.000
 DBY      OH     CZ     CE1     120.000    3.000
 DBY      CZ     OH     HH      109.470    3.000
 DBY      CZ     CE1    BR1     120.000    3.000
 DBY      CZ     CE1    CD1     120.000    3.000
 DBY      BR1    CE1    CD1     120.000    3.000
 DBY      CE1    CD1    HD1     120.000    3.000
 DBY      CE1    CD1    CG      120.000    3.000
 DBY      HD1    CD1    CG      120.000    3.000
 DBY      CA     C      O       118.500    3.000
 DBY      CA     C      OXT     118.500    3.000
 DBY      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
 DBY      var_1    HN2    N      CA     C        175.000   20.000   1
 DBY      var_2    N      CA     CB     CG       -59.979   20.000   3
 DBY      var_3    CA     CB     CG     CD2      -90.284   20.000   2
 DBY      CONST_1  CB     CG     CD1    CE1      180.000    0.000   0
 DBY      CONST_2  CB     CG     CD2    CE2      180.000    0.000   0
 DBY      CONST_3  CG     CD2    CE2    CZ         0.000    0.000   0
 DBY      CONST_4  CD2    CE2    CZ     CE1        0.000    0.000   0
 DBY      var_4    CE2    CZ     OH     HH       -89.980   20.000   1
 DBY      CONST_5  CE2    CZ     CE1    CD1        0.000    0.000   0
 DBY      CONST_6  CZ     CE1    CD1    CG         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
 DBY      chir_01  CA     N      C      CB        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
 DBY      plan-1    N         0.020
 DBY      plan-1    CA        0.020
 DBY      plan-1    HN1       0.020
 DBY      plan-1    HN2       0.020
 DBY      plan-2    C         0.020
 DBY      plan-2    CA        0.020
 DBY      plan-2    O         0.020
 DBY      plan-2    OXT       0.020
 DBY      plan-3    CG        0.020
 DBY      plan-3    CB        0.020
 DBY      plan-3    CD1       0.020
 DBY      plan-3    CD2       0.020
 DBY      plan-3    CE1       0.020
 DBY      plan-3    CE2       0.020
 DBY      plan-3    CZ        0.020
 DBY      plan-3    HD1       0.020
 DBY      plan-3    BR1       0.020
 DBY      plan-3    HD2       0.020
 DBY      plan-3    BR2       0.020
 DBY      plan-3    OH        0.020
# ------------------------------------------------------
