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
B3S      B3S '(3R)-3-AMINO-4-HYDROXYBUTANOIC ACID ' non-polymer        16   8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_B3S
#
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
 B3S           OXT    O    OC       -0.500      0.000    0.000    0.000
 B3S           C      C    C         0.000     -0.432   -0.332    1.126
 B3S           O      O    OC       -0.500      0.312   -0.723    2.052
 B3S           CA     C    CH2       0.000     -1.943   -0.247    1.193
 B3S           HA1    H    H         0.000     -2.323   -0.407    0.182
 B3S           HA2    H    H         0.000     -2.198    0.762    1.522
 B3S           CB     C    CH1       0.000     -2.575   -1.275    2.149
 B3S           HB     H    H         0.000     -2.180   -1.111    3.161
 B3S           N      N    NH2       0.000     -4.030   -1.092    2.170
 B3S           H2     H    H         0.000     -4.573   -1.408    2.964
 B3S           H      H    H         0.000     -4.500   -0.648    1.390
 B3S           CG     C    CH2       0.000     -2.293   -2.725    1.732
 B3S           HG3    H    H         0.000     -1.211   -2.872    1.708
 B3S           HG2    H    H         0.000     -2.703   -2.882    0.732
 B3S           OD     O    OH1       0.000     -2.878   -3.650    2.636
 B3S           HD     H    H         0.000     -3.833   -3.507    2.667
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
 B3S      OXT    n/a    C      START
 B3S      C      OXT    CA     .
 B3S      O      C      .      .
 B3S      CA     C      CB     .
 B3S      HA1    CA     .      .
 B3S      HA2    CA     .      .
 B3S      CB     CA     CG     .
 B3S      HB     CB     .      .
 B3S      N      CB     H      .
 B3S      H2     N      .      .
 B3S      H      N      .      .
 B3S      CG     CB     OD     .
 B3S      HG3    CG     .      .
 B3S      HG2    CG     .      .
 B3S      OD     CG     HD     .
 B3S      HD     OD     .      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
 B3S      N      CB        single      1.450    0.020
 B3S      H      N         single      1.010    0.020
 B3S      H2     N         single      1.010    0.020
 B3S      OD     CG        single      1.432    0.020
 B3S      HD     OD        single      0.967    0.020
 B3S      CG     CB        single      1.524    0.020
 B3S      HG3    CG        single      1.092    0.020
 B3S      HG2    CG        single      1.092    0.020
 B3S      CB     CA        single      1.524    0.020
 B3S      HB     CB        single      1.099    0.020
 B3S      CA     C         single      1.510    0.020
 B3S      HA1    CA        single      1.092    0.020
 B3S      HA2    CA        single      1.092    0.020
 B3S      C      OXT       deloc       1.250    0.020
 B3S      O      C         deloc       1.250    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
 B3S      OXT    C      O       123.000    3.000
 B3S      OXT    C      CA      118.500    3.000
 B3S      O      C      CA      118.500    3.000
 B3S      C      CA     HA1     109.470    3.000
 B3S      C      CA     HA2     109.470    3.000
 B3S      C      CA     CB      109.470    3.000
 B3S      HA1    CA     HA2     107.900    3.000
 B3S      HA1    CA     CB      109.470    3.000
 B3S      HA2    CA     CB      109.470    3.000
 B3S      CA     CB     HB      108.340    3.000
 B3S      CA     CB     N       109.470    3.000
 B3S      CA     CB     CG      109.470    3.000
 B3S      HB     CB     N       109.470    3.000
 B3S      HB     CB     CG      108.340    3.000
 B3S      N      CB     CG      109.470    3.000
 B3S      CB     N      H2      120.000    3.000
 B3S      CB     N      H       120.000    3.000
 B3S      H2     N      H       120.000    3.000
 B3S      CB     CG     HG3     109.470    3.000
 B3S      CB     CG     HG2     109.470    3.000
 B3S      CB     CG     OD      109.470    3.000
 B3S      HG3    CG     HG2     107.900    3.000
 B3S      HG3    CG     OD      109.470    3.000
 B3S      HG2    CG     OD      109.470    3.000
 B3S      CG     OD     HD      109.470    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
 B3S      var_1    OXT    C      CA     CB       149.034   20.000   3
 B3S      var_2    C      CA     CB     CG       -61.546   20.000   3
 B3S      var_3    CA     CB     N      H         23.312   20.000   1
 B3S      var_4    CA     CB     CG     OD       179.555   20.000   3
 B3S      var_5    CB     CG     OD     HD        58.976   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
 B3S      chir_01  CB     N      CG     CA        negativ
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
 B3S      plan-1    N         0.020
 B3S      plan-1    CB        0.020
 B3S      plan-1    H         0.020
 B3S      plan-1    H2        0.020
 B3S      plan-2    C         0.020
 B3S      plan-2    CA        0.020
 B3S      plan-2    O         0.020
 B3S      plan-2    OXT       0.020
# ------------------------------------------------------
