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
ALT      ALT 'THIOALANINE                         ' non-polymer        13   6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ALT
#
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
 ALT           S      S    S1        0.000      0.000    0.000    0.000
 ALT           C      C    C         0.000     -0.883    0.245    1.310
 ALT           OXT    O    OH1       0.000     -0.286    0.391    2.506
 ALT           HXT    H    H         0.000      0.674    0.322    2.401
 ALT           CA     C    CH1       0.000     -2.384    0.313    1.205
 ALT           HA     H    H         0.000     -2.731    1.295    1.558
 ALT           CB     C    CH3       0.000     -3.007   -0.787    2.065
 ALT           HB3    H    H         0.000     -2.672   -1.733    1.727
 ALT           HB2    H    H         0.000     -2.718   -0.652    3.076
 ALT           HB1    H    H         0.000     -4.062   -0.740    1.991
 ALT           N      N    NH2       0.000     -2.786    0.126   -0.195
 ALT           H2     H    H         0.000     -2.086    0.074   -0.926
 ALT           H      H    H         0.000     -3.766    0.047   -0.441
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
 ALT      S      n/a    C      START
 ALT      C      S      CA     .
 ALT      OXT    C      HXT    .
 ALT      HXT    OXT    .      .
 ALT      CA     C      N      .
 ALT      HA     CA     .      .
 ALT      CB     CA     HB1    .
 ALT      HB3    CB     .      .
 ALT      HB2    CB     .      .
 ALT      HB1    CB     .      .
 ALT      N      CA     H      .
 ALT      H2     N      .      .
 ALT      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
 ALT      N      CA        single      1.450    0.020
 ALT      H      N         single      1.010    0.020
 ALT      H2     N         single      1.010    0.020
 ALT      CB     CA        single      1.524    0.020
 ALT      CA     C         single      1.500    0.020
 ALT      HA     CA        single      1.099    0.020
 ALT      HB1    CB        single      1.059    0.020
 ALT      HB2    CB        single      1.059    0.020
 ALT      HB3    CB        single      1.059    0.020
 ALT      C      S         double      1.565    0.020
 ALT      OXT    C         single      1.330    0.020
 ALT      HXT    OXT       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
 ALT      S      C      OXT     120.000    3.000
 ALT      S      C      CA      120.000    3.000
 ALT      OXT    C      CA      120.000    3.000
 ALT      C      OXT    HXT     109.470    3.000
 ALT      C      CA     HA      108.810    3.000
 ALT      C      CA     CB      109.470    3.000
 ALT      C      CA     N       109.470    3.000
 ALT      HA     CA     CB      108.340    3.000
 ALT      HA     CA     N       109.470    3.000
 ALT      CB     CA     N       109.470    3.000
 ALT      CA     CB     HB3     109.470    3.000
 ALT      CA     CB     HB2     109.470    3.000
 ALT      CA     CB     HB1     109.470    3.000
 ALT      HB3    CB     HB2     109.470    3.000
 ALT      HB3    CB     HB1     109.470    3.000
 ALT      HB2    CB     HB1     109.470    3.000
 ALT      CA     N      H2      120.000    3.000
 ALT      CA     N      H       120.000    3.000
 ALT      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
 ALT      var_1    S      C      OXT    HXT       -0.019   20.000   1
 ALT      var_2    S      C      CA     N          0.040   20.000   3
 ALT      var_3    C      CA     CB     HB1     -179.917   20.000   3
 ALT      var_4    C      CA     N      H        173.739   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
 ALT      chir_01  CA     N      CB     C         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
 ALT      plan-1    N         0.020
 ALT      plan-1    CA        0.020
 ALT      plan-1    H         0.020
 ALT      plan-1    H2        0.020
 ALT      plan-2    C         0.020
 ALT      plan-2    CA        0.020
 ALT      plan-2    S         0.020
 ALT      plan-2    OXT       0.020
# ------------------------------------------------------
