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
MTG      MTG '[METHYLTHIO]ACETATE                 ' non-polymer        11   6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MTG
#
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
 MTG           O6     O    OC       -0.500      0.000    0.000    0.000
 MTG           C1     C    C         0.000     -1.245    0.121    0.000
 MTG           O5     O    OC       -0.500     -1.762    1.260    0.000
 MTG           C2     C    CH2       0.000     -2.121   -1.104    0.000
 MTG           H21    H    H         0.000     -1.913   -1.700    0.891
 MTG           H22    H    H         0.000     -1.913   -1.700   -0.891
 MTG           S3     S    S2        0.000     -3.864   -0.601    0.000
 MTG           C4     C    CH3       0.000     -4.663   -2.230    0.000
 MTG           H43    H    H         0.000     -4.375   -2.777   -0.865
 MTG           H42    H    H         0.000     -4.375   -2.777    0.865
 MTG           H41    H    H         0.000     -5.720   -2.118    0.000
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
 MTG      O6     n/a    C1     START
 MTG      C1     O6     C2     .
 MTG      O5     C1     .      .
 MTG      C2     C1     S3     .
 MTG      H21    C2     .      .
 MTG      H22    C2     .      .
 MTG      S3     C2     C4     .
 MTG      C4     S3     H41    .
 MTG      H43    C4     .      .
 MTG      H42    C4     .      .
 MTG      H41    C4     .      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
 MTG      O5     C1        deloc       1.250    0.020
 MTG      C1     O6        deloc       1.250    0.020
 MTG      C2     C1        single      1.510    0.020
 MTG      S3     C2        single      1.762    0.020
 MTG      H21    C2        single      1.092    0.020
 MTG      H22    C2        single      1.092    0.020
 MTG      C4     S3        single      1.762    0.020
 MTG      H41    C4        single      1.059    0.020
 MTG      H42    C4        single      1.059    0.020
 MTG      H43    C4        single      1.059    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
 MTG      O6     C1     O5      123.000    3.000
 MTG      O6     C1     C2      118.500    3.000
 MTG      O5     C1     C2      118.500    3.000
 MTG      C1     C2     H21     109.470    3.000
 MTG      C1     C2     H22     109.470    3.000
 MTG      C1     C2     S3      109.500    3.000
 MTG      H21    C2     H22     107.900    3.000
 MTG      H21    C2     S3      109.500    3.000
 MTG      H22    C2     S3      109.500    3.000
 MTG      C2     S3     C4       99.996    3.000
 MTG      S3     C4     H43     109.500    3.000
 MTG      S3     C4     H42     109.500    3.000
 MTG      S3     C4     H41     109.500    3.000
 MTG      H43    C4     H42     109.470    3.000
 MTG      H43    C4     H41     109.470    3.000
 MTG      H42    C4     H41     109.470    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
 MTG      var_1    O6     C1     C2     S3       180.000   20.000   3
 MTG      var_2    C1     C2     S3     C4       180.000   20.000   1
 MTG      var_3    C2     S3     C4     H41      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
 MTG      plan-1    C1        0.020
 MTG      plan-1    O5        0.000
 MTG      plan-1    O6        0.000
 MTG      plan-1    C2        0.000
# ------------------------------------------------------
