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
0AH      0AH 'O-(bromoacetyl)-L-serine            ' peptide            18  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_0AH
#
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
 0AH           N      N    NH2       0.000      0.000    0.000    0.000
 0AH           HN1    H    H         0.000      0.880   -0.113   -0.490
 0AH           HN2    H    H         0.000     -0.416    0.921    0.067
 0AH           CA     C    CH1       0.000     -0.666   -1.161    0.607
 0AH           HA     H    H         0.000     -0.691   -1.039    1.699
 0AH           CB     C    CH2       0.000     -2.095   -1.266    0.072
 0AH           HBC1   H    H         0.000     -2.528   -2.193    0.454
 0AH           HBC2   H    H         0.000     -2.042   -1.312   -1.017
 0AH           O2     O    O2       -0.500     -2.948   -0.109    0.483
 0AH           C1     C    C         0.000     -4.145   -0.052    0.122
 0AH           O1     O    O        -0.500     -4.629   -0.965   -0.583
 0AH           C2     C    CH2       0.000     -5.002    1.116    0.537
 0AH           H2C2   H    H         0.000     -4.566    2.041    0.155
 0AH           H2C1   H    H         0.000     -5.052    1.161    1.627
 0AH           BR2    BR   BR        0.000     -6.814    0.891   -0.195
 0AH           C      C    C         0.000      0.094   -2.414    0.259
 0AH           O      O    OC       -0.500      0.874   -2.422   -0.719
 0AH           OXT    O    OC       -0.500     -0.054   -3.447    0.949
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
 0AH      N      n/a    CA     START
 0AH      HN1    N      .      .
 0AH      HN2    N      .      .
 0AH      CA     N      C      .
 0AH      HA     CA     .      .
 0AH      CB     CA     O2     .
 0AH      HBC1   CB     .      .
 0AH      HBC2   CB     .      .
 0AH      O2     CB     C1     .
 0AH      C1     O2     C2     .
 0AH      O1     C1     .      .
 0AH      C2     C1     BR2    .
 0AH      H2C2   C2     .      .
 0AH      H2C1   C2     .      .
 0AH      BR2    C2     .      .
 0AH      C      CA     .      END
 0AH      O      C      .      .
 0AH      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
 0AH      CA     N         single      1.450    0.020
 0AH      C      CA        single      1.500    0.020
 0AH      CB     CA        single      1.524    0.020
 0AH      HA     CA        single      1.099    0.020
 0AH      O      C         deloc       1.250    0.020
 0AH      OXT    C         deloc       1.250    0.020
 0AH      O2     CB        single      1.426    0.020
 0AH      HBC1   CB        single      1.092    0.020
 0AH      HBC2   CB        single      1.092    0.020
 0AH      O1     C1        deloc       1.220    0.020
 0AH      C1     O2        deloc       1.454    0.020
 0AH      C2     C1        single      1.510    0.020
 0AH      BR2    C2        single      2.012    0.020
 0AH      H2C1   C2        single      1.092    0.020
 0AH      H2C2   C2        single      1.092    0.020
 0AH      HN1    N         single      1.010    0.020
 0AH      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
 0AH      HN1    N      HN2     120.000    3.000
 0AH      HN1    N      CA      120.000    3.000
 0AH      HN2    N      CA      120.000    3.000
 0AH      N      CA     HA      109.470    3.000
 0AH      N      CA     CB      109.470    3.000
 0AH      N      CA     C       109.470    3.000
 0AH      HA     CA     CB      108.340    3.000
 0AH      HA     CA     C       108.810    3.000
 0AH      CB     CA     C       109.470    3.000
 0AH      CA     CB     HBC1    109.470    3.000
 0AH      CA     CB     HBC2    109.470    3.000
 0AH      CA     CB     O2      109.470    3.000
 0AH      HBC1   CB     HBC2    107.900    3.000
 0AH      HBC1   CB     O2      109.470    3.000
 0AH      HBC2   CB     O2      109.470    3.000
 0AH      CB     O2     C1      120.000    3.000
 0AH      O2     C1     O1      119.000    3.000
 0AH      O2     C1     C2      120.000    3.000
 0AH      O1     C1     C2      120.500    3.000
 0AH      C1     C2     H2C2    109.470    3.000
 0AH      C1     C2     H2C1    109.470    3.000
 0AH      C1     C2     BR2     109.500    3.000
 0AH      H2C2   C2     H2C1    107.900    3.000
 0AH      H2C2   C2     BR2     109.500    3.000
 0AH      H2C1   C2     BR2     109.500    3.000
 0AH      CA     C      O       118.500    3.000
 0AH      CA     C      OXT     118.500    3.000
 0AH      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
 0AH      var_1    HN2    N      CA     C        175.000   20.000   1
 0AH      var_2    N      CA     CB     O2       -65.048   20.000   3
 0AH      var_3    CA     CB     O2     C1       179.993   20.000   1
 0AH      var_4    CB     O2     C1     C2      -179.974   20.000   1
 0AH      var_5    O2     C1     C2     BR2     -179.980   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
 0AH      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
 0AH      plan-1    N         0.020
 0AH      plan-1    CA        0.020
 0AH      plan-1    HN1       0.020
 0AH      plan-1    HN2       0.020
 0AH      plan-2    C         0.020
 0AH      plan-2    CA        0.020
 0AH      plan-2    O         0.020
 0AH      plan-2    OXT       0.020
 0AH      plan-3    C1        0.020
 0AH      plan-3    O1        0.020
 0AH      plan-3    O2        0.020
 0AH      plan-3    C2        0.020
# ------------------------------------------------------
