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
SRT      SRT 'S,R MESO-TARTARIC ACID              ' non-polymer        14  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SRT
#
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
 SRT           O41    O    OC       -0.500      0.000    0.000    0.000
 SRT           C4     C    C         0.000     -1.088   -0.613   -0.072
 SRT           O4     O    OC       -0.500     -1.145   -1.720   -0.651
 SRT           C3     C    CH1       0.000     -2.330   -0.018    0.539
 SRT           H3     H    H         0.000     -2.145    0.205    1.599
 SRT           O3     O    OH1       0.000     -3.407   -0.949    0.430
 SRT           HB     H    H         0.000     -3.569   -1.146   -0.502
 SRT           C2     C    CH1       0.000     -2.694    1.272   -0.198
 SRT           H2     H    H         0.000     -2.878    1.048   -1.258
 SRT           O2     O    OH1       0.000     -1.616    2.203   -0.089
 SRT           HA     H    H         0.000     -1.454    2.400    0.843
 SRT           C1     C    C         0.000     -3.935    1.867    0.412
 SRT           O1     O    OC       -0.500     -5.023    1.254    0.341
 SRT           O11    O    OC       -0.500     -3.878    2.974    0.992
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
 SRT      O41    n/a    C4     START
 SRT      C4     O41    C3     .
 SRT      O4     C4     .      .
 SRT      C3     C4     C2     .
 SRT      H3     C3     .      .
 SRT      O3     C3     HB     .
 SRT      HB     O3     .      .
 SRT      C2     C3     C1     .
 SRT      H2     C2     .      .
 SRT      O2     C2     HA     .
 SRT      HA     O2     .      .
 SRT      C1     C2     O11    .
 SRT      O1     C1     .      .
 SRT      O11    C1     .      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
 SRT      O1     C1        deloc       1.250    0.020
 SRT      O11    C1        deloc       1.250    0.020
 SRT      C1     C2        single      1.500    0.020
 SRT      O2     C2        single      1.432    0.020
 SRT      C2     C3        single      1.524    0.020
 SRT      H2     C2        single      1.099    0.020
 SRT      HA     O2        single      0.967    0.020
 SRT      O3     C3        single      1.432    0.020
 SRT      C3     C4        single      1.500    0.020
 SRT      H3     C3        single      1.099    0.020
 SRT      HB     O3        single      0.967    0.020
 SRT      O4     C4        deloc       1.250    0.020
 SRT      C4     O41       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
 SRT      O41    C4     O4      123.000    3.000
 SRT      O41    C4     C3      118.500    3.000
 SRT      O4     C4     C3      118.500    3.000
 SRT      C4     C3     H3      108.810    3.000
 SRT      C4     C3     O3      109.470    3.000
 SRT      C4     C3     C2      109.470    3.000
 SRT      H3     C3     O3      109.470    3.000
 SRT      H3     C3     C2      108.340    3.000
 SRT      O3     C3     C2      109.470    3.000
 SRT      C3     O3     HB      109.470    3.000
 SRT      C3     C2     H2      108.340    3.000
 SRT      C3     C2     O2      109.470    3.000
 SRT      C3     C2     C1      109.470    3.000
 SRT      H2     C2     O2      109.470    3.000
 SRT      H2     C2     C1      108.810    3.000
 SRT      O2     C2     C1      109.470    3.000
 SRT      C2     O2     HA      109.470    3.000
 SRT      C2     C1     O1      118.500    3.000
 SRT      C2     C1     O11     118.500    3.000
 SRT      O1     C1     O11     123.000    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
 SRT      var_1    O41    C4     C3     C2        64.921   20.000   3
 SRT      var_2    C4     C3     O3     HB       -59.991   20.000   1
 SRT      var_3    C4     C3     C2     C1       180.000   20.000   3
 SRT      var_4    C3     C2     O2     HA       -60.072   20.000   1
 SRT      var_5    C3     C2     C1     O11      115.036   20.000   3
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
 SRT      chir_01  C2     C1     O2     C3        negativ
 SRT      chir_02  C3     C2     O3     C4        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
 SRT      plan-1    C1        0.020
 SRT      plan-1    O1        0.020
 SRT      plan-1    O11       0.020
 SRT      plan-1    C2        0.020
 SRT      plan-2    C4        0.020
 SRT      plan-2    C3        0.020
 SRT      plan-2    O4        0.020
 SRT      plan-2    O41       0.020
# ------------------------------------------------------
