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
BCX      BCX 'BETA-3-CYSTEINE                     ' non-polymer        16   8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_BCX
#
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
 BCX           OXT    O    OC       -0.500      0.000    0.000    0.000
 BCX           C      C    C         0.000     -0.831    0.642   -0.680
 BCX           O      O    OC       -0.500     -1.150    1.824   -0.424
 BCX           CA     C    CH1       0.000     -1.418   -0.192   -1.813
 BCX           HA     H    H         0.000     -0.661   -0.916   -2.145
 BCX           CB     C    CH2       0.000     -1.811    0.693   -3.009
 BCX           HB2    H    H         0.000     -2.556    1.414   -2.667
 BCX           HB3    H    H         0.000     -2.251    0.052   -3.775
 BCX           SG     S    SH1       0.000     -0.379    1.581   -3.706
 BCX           HG     H    H         0.000     -1.009    2.738   -3.891
 BCX           CC     C    CH2       0.000     -2.618   -0.966   -1.236
 BCX           HC1    H    H         0.000     -3.329   -0.237   -0.844
 BCX           HC2    H    H         0.000     -2.252   -1.592   -0.420
 BCX           N      N    NH2       0.000     -3.277   -1.803   -2.234
 BCX           H2     H    H         0.000     -2.783   -2.581   -2.651
 BCX           H      H    H         0.000     -4.230   -1.607   -2.512
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
 BCX      OXT    n/a    C      START
 BCX      C      OXT    CA     .
 BCX      O      C      .      .
 BCX      CA     C      CC     .
 BCX      HA     CA     .      .
 BCX      CB     CA     SG     .
 BCX      HB2    CB     .      .
 BCX      HB3    CB     .      .
 BCX      SG     CB     HG     .
 BCX      HG     SG     .      .
 BCX      CC     CA     N      .
 BCX      HC1    CC     .      .
 BCX      HC2    CC     .      .
 BCX      N      CC     H      .
 BCX      H2     N      .      .
 BCX      H      N      .      END
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
 BCX      N      CC        single      1.450    0.020
 BCX      H      N         single      1.010    0.020
 BCX      H2     N         single      1.010    0.020
 BCX      CC     CA        single      1.524    0.020
 BCX      HC1    CC        single      1.092    0.020
 BCX      HC2    CC        single      1.092    0.020
 BCX      CA     C         single      1.500    0.020
 BCX      CB     CA        single      1.524    0.020
 BCX      HA     CA        single      1.099    0.020
 BCX      O      C         deloc       1.250    0.020
 BCX      C      OXT       deloc       1.250    0.020
 BCX      SG     CB        single      1.810    0.020
 BCX      HB2    CB        single      1.092    0.020
 BCX      HB3    CB        single      1.092    0.020
 BCX      HG     SG        single      1.330    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
 BCX      OXT    C      O       123.000    3.000
 BCX      OXT    C      CA      118.500    3.000
 BCX      O      C      CA      118.500    3.000
 BCX      C      CA     HA      108.810    3.000
 BCX      C      CA     CB      109.470    3.000
 BCX      C      CA     CC      109.470    3.000
 BCX      HA     CA     CB      108.340    3.000
 BCX      HA     CA     CC      108.340    3.000
 BCX      CB     CA     CC      109.470    3.000
 BCX      CA     CB     HB2     109.470    3.000
 BCX      CA     CB     HB3     109.470    3.000
 BCX      CA     CB     SG      112.500    3.000
 BCX      HB2    CB     HB3     107.900    3.000
 BCX      HB2    CB     SG      109.470    3.000
 BCX      HB3    CB     SG      109.470    3.000
 BCX      CB     SG     HG       96.000    3.000
 BCX      CA     CC     HC1     109.470    3.000
 BCX      CA     CC     HC2     109.470    3.000
 BCX      CA     CC     N       109.470    3.000
 BCX      HC1    CC     HC2     107.900    3.000
 BCX      HC1    CC     N       109.470    3.000
 BCX      HC2    CC     N       109.470    3.000
 BCX      CC     N      H2      120.000    3.000
 BCX      CC     N      H       120.000    3.000
 BCX      H2     N      H       120.000    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
 BCX      var_1    OXT    C      CA     CC        86.317   20.000   3
 BCX      var_2    C      CA     CB     SG        60.829   20.000   3
 BCX      var_3    CA     CB     SG     HG      -138.486   20.000   1
 BCX      var_4    C      CA     CC     N        179.630   20.000   3
 BCX      var_5    CA     CC     N      H       -115.253   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
 BCX      chir_01  CA     CC     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
 BCX      plan-1    N         0.020
 BCX      plan-1    CC        0.020
 BCX      plan-1    H         0.020
 BCX      plan-1    H2        0.020
 BCX      plan-2    C         0.020
 BCX      plan-2    CA        0.020
 BCX      plan-2    O         0.020
 BCX      plan-2    OXT       0.020
# ------------------------------------------------------
