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
00C      00C '3-sulfo-D-alanine                   ' non-polymer        16  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_00C
#
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
 00C           O4     O    OC       -0.500      0.000    0.000    0.000
 00C           C      C    C         0.000     -1.041    0.669    0.183
 00C           O      O    OC       -0.500     -0.999    1.721    0.858
 00C           CA     C    CH1       0.000     -2.347    0.206   -0.410
 00C           HA     H    H         0.000     -2.172   -0.188   -1.421
 00C           N      N    NH2       0.000     -3.281    1.337   -0.481
 00C           HNA    H    H         0.000     -3.021    2.239   -0.101
 00C           HN     H    H         0.000     -4.192    1.222   -0.910
 00C           CB     C    CH2       0.000     -2.945   -0.894    0.470
 00C           HB     H    H         0.000     -3.201   -0.480    1.447
 00C           HBA    H    H         0.000     -2.214   -1.696    0.596
 00C           SG     S    ST        0.000     -4.439   -1.554   -0.319
 00C           OD2    O    OS        0.000     -5.474   -0.581   -0.320
 00C           O3     O    OS        0.000     -4.106   -2.269   -1.501
 00C           OD1    O    OH1       0.000     -4.933   -2.627    0.640
 00C           HOD1   H    H         0.000     -5.722   -3.107    0.411
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
 00C      O4     n/a    C      START
 00C      C      O4     CA     .
 00C      O      C      .      .
 00C      CA     C      CB     .
 00C      HA     CA     .      .
 00C      N      CA     HN     .
 00C      HNA    N      .      .
 00C      HN     N      .      .
 00C      CB     CA     SG     .
 00C      HB     CB     .      .
 00C      HBA    CB     .      .
 00C      SG     CB     OD1    .
 00C      OD2    SG     .      .
 00C      O3     SG     .      .
 00C      OD1    SG     HOD1   .
 00C      HOD1   OD1    .      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
 00C      N      CA        single      1.450    0.020
 00C      CA     C         single      1.500    0.020
 00C      CB     CA        single      1.524    0.020
 00C      C      O4        deloc       1.250    0.020
 00C      O      C         deloc       1.250    0.020
 00C      SG     CB        single      1.662    0.020
 00C      O3     SG        double      1.436    0.020
 00C      OD1    SG        single      1.635    0.020
 00C      OD2    SG        double      1.436    0.020
 00C      HN     N         single      1.010    0.020
 00C      HNA    N         single      1.010    0.020
 00C      HA     CA        single      1.099    0.020
 00C      HB     CB        single      1.092    0.020
 00C      HBA    CB        single      1.092    0.020
 00C      HOD1   OD1       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
 00C      O4     C      O       123.000    3.000
 00C      O4     C      CA      118.500    3.000
 00C      O      C      CA      118.500    3.000
 00C      C      CA     HA      108.810    3.000
 00C      C      CA     N       109.470    3.000
 00C      C      CA     CB      109.470    3.000
 00C      HA     CA     N       109.470    3.000
 00C      HA     CA     CB      108.340    3.000
 00C      N      CA     CB      109.470    3.000
 00C      CA     N      HNA     120.000    3.000
 00C      CA     N      HN      120.000    3.000
 00C      HNA    N      HN      120.000    3.000
 00C      CA     CB     HB      109.470    3.000
 00C      CA     CB     HBA     109.470    3.000
 00C      CA     CB     SG      109.500    3.000
 00C      HB     CB     HBA     107.900    3.000
 00C      HB     CB     SG      109.500    3.000
 00C      HBA    CB     SG      109.500    3.000
 00C      CB     SG     OD2     109.500    3.000
 00C      CB     SG     O3      109.500    3.000
 00C      CB     SG     OD1     109.500    3.000
 00C      OD2    SG     O3      109.500    3.000
 00C      OD2    SG     OD1     109.500    3.000
 00C      O3     SG     OD1     109.500    3.000
 00C      SG     OD1    HOD1    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
 00C      var_1    O4     C      CA     CB        80.025   20.000   3
 00C      var_2    C      CA     N      HN       176.010   20.000   1
 00C      var_3    C      CA     CB     SG      -174.992   20.000   3
 00C      var_4    CA     CB     SG     OD1      179.981   20.000   1
 00C      var_5    CB     SG     OD1    HOD1     179.988   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
 00C      chir_01  CA     N      C      CB        negativ
 00C      chir_02  SG     CB     OD2    O3        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
 00C      plan-1    N         0.020
 00C      plan-1    CA        0.020
 00C      plan-1    HN        0.020
 00C      plan-1    HNA       0.020
 00C      plan-2    C         0.020
 00C      plan-2    CA        0.020
 00C      plan-2    O         0.020
 00C      plan-2    O4        0.020
# ------------------------------------------------------
