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
MPT      MPT 'BETA-MERCAPTOPROPIONIC ACID         ' non-polymer        11   6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MPT
#
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
 MPT           OXT    O    OC       -0.500      0.000    0.000    0.000
 MPT           C      C    C         0.000     -0.925    0.000   -0.842
 MPT           O      O    OC       -0.500     -0.658    0.000   -2.065
 MPT           CA     C    CH2       0.000     -2.361    0.000   -0.386
 MPT           HA1    H    H         0.000     -2.550    0.891    0.216
 MPT           HA2    H    H         0.000     -2.550   -0.891    0.216
 MPT           CB     C    CH2       0.000     -3.284    0.000   -1.604
 MPT           HB1    H    H         0.000     -3.092   -0.891   -2.205
 MPT           HB2    H    H         0.000     -3.092    0.891   -2.205
 MPT           SG     S    SH1       0.000     -5.012    0.000   -1.054
 MPT           HG     H    H         0.000     -5.546    0.000   -2.273
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
 MPT      OXT    n/a    C      START
 MPT      C      OXT    CA     .
 MPT      O      C      .      .
 MPT      CA     C      CB     .
 MPT      HA1    CA     .      .
 MPT      HA2    CA     .      .
 MPT      CB     CA     SG     .
 MPT      HB1    CB     .      .
 MPT      HB2    CB     .      .
 MPT      SG     CB     HG     .
 MPT      HG     SG     .      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
 MPT      CA     C         single      1.510    0.020
 MPT      CB     CA        single      1.524    0.020
 MPT      HA1    CA        single      1.092    0.020
 MPT      HA2    CA        single      1.092    0.020
 MPT      O      C         deloc       1.250    0.020
 MPT      C      OXT       deloc       1.250    0.020
 MPT      SG     CB        single      1.810    0.020
 MPT      HB1    CB        single      1.092    0.020
 MPT      HB2    CB        single      1.092    0.020
 MPT      HG     SG        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
 MPT      OXT    C      O       123.000    3.000
 MPT      OXT    C      CA      118.500    3.000
 MPT      O      C      CA      118.500    3.000
 MPT      C      CA     HA1     109.470    3.000
 MPT      C      CA     HA2     109.470    3.000
 MPT      C      CA     CB      109.470    3.000
 MPT      HA1    CA     HA2     107.900    3.000
 MPT      HA1    CA     CB      109.470    3.000
 MPT      HA2    CA     CB      109.470    3.000
 MPT      CA     CB     HB1     109.470    3.000
 MPT      CA     CB     HB2     109.470    3.000
 MPT      CA     CB     SG      109.470    3.000
 MPT      HB1    CB     HB2     107.900    3.000
 MPT      HB1    CB     SG      109.470    3.000
 MPT      HB2    CB     SG      109.470    3.000
 MPT      CB     SG     HG       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
 MPT      var_1    OXT    C      CA     CB       180.000   20.000   3
 MPT      var_2    C      CA     CB     SG       180.000   20.000   3
 MPT      var_3    CA     CB     SG     HG       180.000   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
 MPT      plan-1    C         0.020
 MPT      plan-1    CA        0.000
 MPT      plan-1    O         0.000
 MPT      plan-1    OXT       0.000
# ------------------------------------------------------
