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
MCR      MCR 'SULFANYLACETIC ACID                 ' non-polymer         8   5 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MCR
#
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
 MCR           O2     O    OC       -0.500      0.000    0.000    0.000
 MCR           C1     C    C         0.000     -0.789    0.679    0.695
 MCR           O1     O    OC       -0.500     -0.769    1.929    0.734
 MCR           C2     C    CH2       0.000     -1.869    0.090    1.556
 MCR           H21    H    H         0.000     -2.788   -0.003    0.975
 MCR           H22    H    H         0.000     -2.047    0.742    2.414
 MCR           S2     S    SH1       0.000     -1.353   -1.540    2.134
 MCR           HS2    H    H         0.000     -2.327   -1.686    3.027
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
 MCR      O2     n/a    C1     START
 MCR      C1     O2     C2     .
 MCR      O1     C1     .      .
 MCR      C2     C1     S2     .
 MCR      H21    C2     .      .
 MCR      H22    C2     .      .
 MCR      S2     C2     HS2    .
 MCR      HS2    S2     .      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
 MCR      O1     C1        deloc       1.250    0.020
 MCR      C1     O2        deloc       1.250    0.020
 MCR      C2     C1        single      1.510    0.020
 MCR      S2     C2        single      1.810    0.020
 MCR      H21    C2        single      1.092    0.020
 MCR      H22    C2        single      1.092    0.020
 MCR      HS2    S2        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
 MCR      O2     C1     O1      123.000    3.000
 MCR      O2     C1     C2      118.500    3.000
 MCR      O1     C1     C2      118.500    3.000
 MCR      C1     C2     H21     109.470    3.000
 MCR      C1     C2     H22     109.470    3.000
 MCR      C1     C2     S2      109.500    3.000
 MCR      H21    C2     H22     107.900    3.000
 MCR      H21    C2     S2      109.470    3.000
 MCR      H22    C2     S2      109.470    3.000
 MCR      C2     S2     HS2      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
 MCR      var_1    O2     C1     C2     S2        29.862   20.000   3
 MCR      var_2    C1     C2     S2     HS2      168.881   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
 MCR      plan-1    C1        0.020
 MCR      plan-1    O1        0.000
 MCR      plan-1    O2        0.000
 MCR      plan-1    C2        0.000
# ------------------------------------------------------
