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
BSE      BSE 'BETA-3-SERINE                       ' non-polymer        16   8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_BSE
#
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
 BSE           OXT    O    OC       -0.500      0.000    0.000    0.000
 BSE           C      C    C         0.000     -1.244    0.086   -0.095
 BSE           O      O    OC       -0.500     -1.908    0.971    0.488
 BSE           CA     C    CH1       0.000     -1.826   -0.990   -1.003
 BSE           HA     H    H         0.000     -1.051   -1.274   -1.729
 BSE           CB     C    CH2       0.000     -3.026   -0.439   -1.788
 BSE           HB2    H    H         0.000     -3.791   -0.118   -1.077
 BSE           HB3    H    H         0.000     -3.428   -1.236   -2.417
 BSE           OG     O    OH1       0.000     -2.641    0.661   -2.602
 BSE           HG     H    H         0.000     -2.810    0.447   -3.529
 BSE           CC     C    CH2       0.000     -2.154   -2.229   -0.158
 BSE           HC1    H    H         0.000     -2.882   -1.941    0.603
 BSE           HC2    H    H         0.000     -1.235   -2.565    0.328
 BSE           N      N    NH2       0.000     -2.699   -3.311   -0.970
 BSE           H2     H    H         0.000     -3.251   -3.101   -1.791
 BSE           H      H    H         0.000     -2.527   -4.274   -0.715
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
 BSE      OXT    n/a    C      START
 BSE      C      OXT    CA     .
 BSE      O      C      .      .
 BSE      CA     C      CC     .
 BSE      HA     CA     .      .
 BSE      CB     CA     OG     .
 BSE      HB2    CB     .      .
 BSE      HB3    CB     .      .
 BSE      OG     CB     HG     .
 BSE      HG     OG     .      .
 BSE      CC     CA     N      .
 BSE      HC1    CC     .      .
 BSE      HC2    CC     .      .
 BSE      N      CC     H      .
 BSE      H2     N      .      .
 BSE      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
 BSE      N      CC        single      1.450    0.020
 BSE      H      N         single      1.010    0.020
 BSE      H2     N         single      1.010    0.020
 BSE      CC     CA        single      1.524    0.020
 BSE      HC1    CC        single      1.092    0.020
 BSE      HC2    CC        single      1.092    0.020
 BSE      CA     C         single      1.500    0.020
 BSE      CB     CA        single      1.524    0.020
 BSE      HA     CA        single      1.099    0.020
 BSE      O      C         deloc       1.250    0.020
 BSE      C      OXT       deloc       1.250    0.020
 BSE      OG     CB        single      1.432    0.020
 BSE      HB2    CB        single      1.092    0.020
 BSE      HB3    CB        single      1.092    0.020
 BSE      HG     OG        single      0.967    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
 BSE      OXT    C      O       123.000    3.000
 BSE      OXT    C      CA      118.500    3.000
 BSE      O      C      CA      118.500    3.000
 BSE      C      CA     HA      108.810    3.000
 BSE      C      CA     CB      109.470    3.000
 BSE      C      CA     CC      109.470    3.000
 BSE      HA     CA     CB      108.340    3.000
 BSE      HA     CA     CC      108.340    3.000
 BSE      CB     CA     CC      109.470    3.000
 BSE      CA     CB     HB2     109.470    3.000
 BSE      CA     CB     HB3     109.470    3.000
 BSE      CA     CB     OG      109.470    3.000
 BSE      HB2    CB     HB3     107.900    3.000
 BSE      HB2    CB     OG      109.470    3.000
 BSE      HB3    CB     OG      109.470    3.000
 BSE      CB     OG     HG      109.470    3.000
 BSE      CA     CC     HC1     109.470    3.000
 BSE      CA     CC     HC2     109.470    3.000
 BSE      CA     CC     N       109.470    3.000
 BSE      HC1    CC     HC2     107.900    3.000
 BSE      HC1    CC     N       109.470    3.000
 BSE      HC2    CC     N       109.470    3.000
 BSE      CC     N      H2      120.000    3.000
 BSE      CC     N      H       120.000    3.000
 BSE      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
 BSE      var_1    OXT    C      CA     CC        89.546   20.000   3
 BSE      var_2    C      CA     CB     OG        60.263   20.000   3
 BSE      var_3    CA     CB     OG     HG       119.096   20.000   1
 BSE      var_4    C      CA     CC     N       -179.169   20.000   3
 BSE      var_5    CA     CC     N      H        148.505   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
 BSE      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
 BSE      plan-1    N         0.020
 BSE      plan-1    CC        0.020
 BSE      plan-1    H         0.020
 BSE      plan-1    H2        0.020
 BSE      plan-2    C         0.020
 BSE      plan-2    CA        0.020
 BSE      plan-2    O         0.020
 BSE      plan-2    OXT       0.020
# ------------------------------------------------------
