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
BHD      BHD 'BETA-HYDROXYASPARTIC ACID           ' peptide            15  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_BHD
#
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
 BHD           N      N    NH2       0.000      0.000    0.000    0.000
 BHD           HN1    H    H         0.000      0.747   -0.205    0.653
 BHD           HN2    H    H         0.000      0.228    0.356   -0.921
 BHD           CA     C    CH1       0.000     -1.401   -0.217    0.385
 BHD           HA     H    H         0.000     -1.926    0.748    0.415
 BHD           CB     C    CH1       0.000     -2.075   -1.132   -0.638
 BHD           HB     H    H         0.000     -3.123   -1.294   -0.350
 BHD           OB     O    OH1       0.000     -1.393   -2.387   -0.678
 BHD           HOB    H    H         0.000     -0.471   -2.244   -0.931
 BHD           CG     C    C         0.000     -2.022   -0.489   -2.000
 BHD           OD1    O    OC       -0.500     -1.437   -1.067   -2.943
 BHD           OD2    O    OC       -0.500     -2.562    0.623   -2.188
 BHD           C      C    C         0.000     -1.454   -0.861    1.746
 BHD           O      O    OC       -0.500     -0.527   -1.613    2.119
 BHD           OXT    O    OC       -0.500     -2.426   -0.643    2.503
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
 BHD      N      n/a    CA     START
 BHD      HN1    N      .      .
 BHD      HN2    N      .      .
 BHD      CA     N      C      .
 BHD      HA     CA     .      .
 BHD      CB     CA     CG     .
 BHD      HB     CB     .      .
 BHD      OB     CB     HOB    .
 BHD      HOB    OB     .      .
 BHD      CG     CB     OD2    .
 BHD      OD1    CG     .      .
 BHD      OD2    CG     .      .
 BHD      C      CA     .      END
 BHD      O      C      .      .
 BHD      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
 BHD      CA     N         single      1.450    0.020
 BHD      CB     CA        single      1.524    0.020
 BHD      C      CA        single      1.500    0.020
 BHD      HA     CA        single      1.099    0.020
 BHD      OB     CB        single      1.432    0.020
 BHD      CG     CB        single      1.500    0.020
 BHD      HB     CB        single      1.099    0.020
 BHD      HOB    OB        single      0.967    0.020
 BHD      OD1    CG        deloc       1.250    0.020
 BHD      OD2    CG        deloc       1.250    0.020
 BHD      O      C         deloc       1.250    0.020
 BHD      OXT    C         deloc       1.250    0.020
 BHD      HN1    N         single      1.010    0.020
 BHD      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
 BHD      HN1    N      HN2     120.000    3.000
 BHD      HN1    N      CA      120.000    3.000
 BHD      HN2    N      CA      120.000    3.000
 BHD      N      CA     HA      109.470    3.000
 BHD      N      CA     CB      109.470    3.000
 BHD      N      CA     C       109.470    3.000
 BHD      HA     CA     CB      108.340    3.000
 BHD      HA     CA     C       108.810    3.000
 BHD      CB     CA     C       109.470    3.000
 BHD      CA     CB     HB      108.340    3.000
 BHD      CA     CB     OB      109.470    3.000
 BHD      CA     CB     CG      109.470    3.000
 BHD      HB     CB     OB      109.470    3.000
 BHD      HB     CB     CG      108.810    3.000
 BHD      OB     CB     CG      109.470    3.000
 BHD      CB     OB     HOB     109.470    3.000
 BHD      CB     CG     OD1     118.500    3.000
 BHD      CB     CG     OD2     118.500    3.000
 BHD      OD1    CG     OD2     123.000    3.000
 BHD      CA     C      O       118.500    3.000
 BHD      CA     C      OXT     118.500    3.000
 BHD      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
 BHD      var_1    HN2    N      CA     C        175.000   20.000   1
 BHD      var_2    N      CA     CB     CG       -59.935   20.000   3
 BHD      var_3    CA     CB     OB     HOB      -59.939   20.000   1
 BHD      var_4    CA     CB     CG     OD2      -60.045   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
 BHD      chir_01  CA     N      CB     C         negativ
 BHD      chir_02  CB     CA     OB     CG        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
 BHD      plan-1    N         0.020
 BHD      plan-1    CA        0.020
 BHD      plan-1    HN1       0.020
 BHD      plan-1    HN2       0.020
 BHD      plan-2    CG        0.020
 BHD      plan-2    CB        0.020
 BHD      plan-2    OD1       0.020
 BHD      plan-2    OD2       0.020
 BHD      plan-3    C         0.020
 BHD      plan-3    CA        0.020
 BHD      plan-3    O         0.020
 BHD      plan-3    OXT       0.020
# ------------------------------------------------------
