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
MPR      MPR '2-MERCAPTO-PROPION ALDEHYDE         ' non-polymer        11   5 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MPR
#
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
 MPR           O      O    O         0.000      0.000    0.000    0.000
 MPR           C1     C    C1        0.000     -0.798    0.608    0.671
 MPR           H1     H    H         0.000     -0.453    1.271    1.447
 MPR           C2     C    CH2       0.000     -2.274    0.441    0.425
 MPR           H21    H    H         0.000     -2.429   -0.265   -0.394
 MPR           H22    H    H         0.000     -2.710    1.406    0.160
 MPR           C3     C    CH2       0.000     -2.945   -0.091    1.691
 MPR           H31    H    H         0.000     -2.788    0.615    2.509
 MPR           H32    H    H         0.000     -2.507   -1.056    1.956
 MPR           S3     S    SH1       0.000     -4.723   -0.293    1.396
 MPR           HS3    H    H         0.000     -5.016   -0.744    2.612
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
 MPR      O      n/a    C1     START
 MPR      C1     O      C2     .
 MPR      H1     C1     .      .
 MPR      C2     C1     C3     .
 MPR      H21    C2     .      .
 MPR      H22    C2     .      .
 MPR      C3     C2     S3     .
 MPR      H31    C3     .      .
 MPR      H32    C3     .      .
 MPR      S3     C3     HS3    .
 MPR      HS3    S3     .      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
 MPR      C1     O         double      1.220    0.020
 MPR      C2     C1        single      1.510    0.020
 MPR      H1     C1        single      1.077    0.020
 MPR      C3     C2        single      1.524    0.020
 MPR      H21    C2        single      1.092    0.020
 MPR      H22    C2        single      1.092    0.020
 MPR      S3     C3        single      1.810    0.020
 MPR      H31    C3        single      1.092    0.020
 MPR      H32    C3        single      1.092    0.020
 MPR      HS3    S3        single      1.330    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
 MPR      O      C1     H1      123.000    3.000
 MPR      O      C1     C2      120.500    3.000
 MPR      H1     C1     C2      120.000    3.000
 MPR      C1     C2     H21     109.470    3.000
 MPR      C1     C2     H22     109.470    3.000
 MPR      C1     C2     C3      109.470    3.000
 MPR      H21    C2     H22     107.900    3.000
 MPR      H21    C2     C3      109.470    3.000
 MPR      H22    C2     C3      109.470    3.000
 MPR      C2     C3     H31     109.470    3.000
 MPR      C2     C3     H32     109.470    3.000
 MPR      C2     C3     S3      109.470    3.000
 MPR      H31    C3     H32     107.900    3.000
 MPR      H31    C3     S3      109.470    3.000
 MPR      H32    C3     S3      109.470    3.000
 MPR      C3     S3     HS3      96.000    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
 MPR      var_1    O      C1     C2     C3       120.026   20.000   1
 MPR      var_2    C1     C2     C3     S3      -179.997   20.000   3
 MPR      var_3    C2     C3     S3     HS3     -179.986   20.000   1
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
 MPR      plan-1    C1        0.020
 MPR      plan-1    O         0.000
 MPR      plan-1    C2        0.000
 MPR      plan-1    H1        0.000
# ------------------------------------------------------
