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
BFD      BFD 'ASPARTATE BERYLLIUM TRIFLUORIDE     ' peptide            18  13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_BFD
#
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
 BFD           N      N    NH2       0.000      0.000    0.000    0.000
 BFD           HN1    H    H         0.000     -0.161    0.991    0.093
 BFD           HN2    H    H         0.000      0.031   -0.426   -0.914
 BFD           CA     C    CH1       0.000      0.186   -0.812    1.178
 BFD           HA     H    H         0.000     -0.641   -1.526    1.293
 BFD           CB     C    CH2       0.000      1.533   -1.549    1.063
 BFD           HB2    H    H         0.000      2.274   -0.834    0.699
 BFD           HB3    H    H         0.000      1.413   -2.350    0.330
 BFD           CG     C    C         0.000      1.999   -2.136    2.386
 BFD           OD2    O    O        -0.500      3.103   -1.724    2.807
 BFD           OD1    O    O2       -0.500      1.227   -2.932    2.967
 BFD           BE     BE   BE       -2.000      1.293   -3.519    4.386
 BFD           F1     F    F         0.000      0.839   -4.956    4.291
 BFD           F2     F    F         0.000      2.677   -3.516    5.000
 BFD           F3     F    F         0.000      0.346   -2.727    5.274
 BFD           C      C    C         0.000      0.201    0.220    2.362
 BFD           O      O    OC       -0.500      0.449    1.432    2.181
 BFD           OXT    O    OC       -0.500     -0.062   -0.227    3.500
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
 BFD      N      n/a    CA     START
 BFD      HN1    N      .      .
 BFD      HN2    N      .      .
 BFD      CA     N      C      .
 BFD      HA     CA     .      .
 BFD      CB     CA     CG     .
 BFD      HB2    CB     .      .
 BFD      HB3    CB     .      .
 BFD      CG     CB     OD1    .
 BFD      OD2    CG     .      .
 BFD      OD1    CG     BE     .
 BFD      BE     OD1    F3     .
 BFD      F1     BE     .      .
 BFD      F2     BE     .      .
 BFD      F3     BE     .      .
 BFD      C      CA     .      END
 BFD      O      C      .      .
 BFD      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
 BFD      CA     N         single      1.450    0.020
 BFD      C      CA        single      1.500    0.020
 BFD      CB     CA        single      1.524    0.020
 BFD      HA     CA        single      1.099    0.020
 BFD      O      C         deloc       1.250    0.020
 BFD      OXT    C         deloc       1.250    0.020
 BFD      CG     CB        single      1.510    0.020
 BFD      HB2    CB        single      1.092    0.020
 BFD      HB3    CB        single      1.092    0.020
 BFD      OD1    CG        deloc       1.454    0.020
 BFD      OD2    CG        deloc       1.220    0.020
 BFD      BE     OD1       single      1.750    0.020
 BFD      F1     BE        single      1.765    0.020
 BFD      F2     BE        single      1.765    0.020
 BFD      F3     BE        single      1.765    0.020
 BFD      HN1    N         single      1.010    0.020
 BFD      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
 BFD      HN1    N      HN2     120.000    3.000
 BFD      HN1    N      CA      120.000    3.000
 BFD      HN2    N      CA      120.000    3.000
 BFD      N      CA     HA      109.470    3.000
 BFD      N      CA     CB      109.470    3.000
 BFD      N      CA     C       109.470    3.000
 BFD      HA     CA     CB      108.340    3.000
 BFD      HA     CA     C       108.810    3.000
 BFD      CB     CA     C       109.470    3.000
 BFD      CA     CB     HB2     109.470    3.000
 BFD      CA     CB     HB3     109.470    3.000
 BFD      CA     CB     CG      109.470    3.000
 BFD      HB2    CB     HB3     107.900    3.000
 BFD      HB2    CB     CG      109.470    3.000
 BFD      HB3    CB     CG      109.470    3.000
 BFD      CB     CG     OD2     120.500    3.000
 BFD      CB     CG     OD1     120.000    3.000
 BFD      OD2    CG     OD1     119.000    3.000
 BFD      CG     OD1    BE      120.000    3.000
 BFD      OD1    BE     F1      120.000    3.000
 BFD      OD1    BE     F2      120.000    3.000
 BFD      OD1    BE     F3      120.000    3.000
 BFD      F1     BE     F2      120.000    3.000
 BFD      F1     BE     F3      120.000    3.000
 BFD      F2     BE     F3      120.000    3.000
 BFD      CA     C      O       118.500    3.000
 BFD      CA     C      OXT     118.500    3.000
 BFD      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
 BFD      var_1    HN2    N      CA     C        175.000   20.000   1
 BFD      var_2    N      CA     CB     CG       164.870   20.000   3
 BFD      var_3    CA     CB     CG     OD1       56.806   20.000   3
 BFD      var_4    CB     CG     OD1    BE      -169.466   20.000   1
 BFD      var_5    CG     OD1    BE     F3        99.650   20.000   1
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
 BFD      chir_01  CA     N      C      CB        positiv
 BFD      chir_02  BE     OD1    F1     F2        both
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
 BFD      plan-1    N         0.020
 BFD      plan-1    CA        0.020
 BFD      plan-1    HN1       0.020
 BFD      plan-1    HN2       0.020
 BFD      plan-2    C         0.020
 BFD      plan-2    CA        0.020
 BFD      plan-2    O         0.020
 BFD      plan-2    OXT       0.020
 BFD      plan-3    CG        0.020
 BFD      plan-3    CB        0.020
 BFD      plan-3    OD1       0.020
 BFD      plan-3    OD2       0.020
# ------------------------------------------------------
