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
GL3      GL3 'THIOGLYCIN                          ' non-polymer        10   5 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GL3
#
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
 GL3           O      O    O         0.000      0.000    0.000    0.000
 GL3           C      C    C         0.000     -1.160   -0.045   -0.356
 GL3           S      S    SH1       0.000     -2.409   -0.085    0.814
 GL3           HS     H    H         0.000     -1.881   -0.059    2.036
 GL3           CA     C    CH2       0.000     -1.499   -0.066   -1.822
 GL3           HA1    H    H         0.000     -2.116    0.802   -2.065
 GL3           HA2    H    H         0.000     -2.050   -0.980   -2.054
 GL3           N      N    NH2       0.000     -0.261   -0.026   -2.612
 GL3           H2     H    H         0.000      0.640    0.010   -2.149
 GL3           H      H    H         0.000     -0.300   -0.032   -3.624
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
 GL3      O      n/a    C      START
 GL3      C      O      CA     .
 GL3      S      C      HS     .
 GL3      HS     S      .      .
 GL3      CA     C      N      .
 GL3      HA1    CA     .      .
 GL3      HA2    CA     .      .
 GL3      N      CA     H      .
 GL3      H2     N      .      .
 GL3      H      N      .      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
 GL3      N      CA        single      1.450    0.020
 GL3      CA     C         single      1.510    0.020
 GL3      HA1    CA        single      1.092    0.020
 GL3      HA2    CA        single      1.092    0.020
 GL3      H      N         single      1.010    0.020
 GL3      H2     N         single      1.010    0.020
 GL3      C      O         double      1.220    0.020
 GL3      S      C         single      1.690    0.020
 GL3      HS     S         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
 GL3      O      C      S       120.000    3.000
 GL3      O      C      CA      120.500    3.000
 GL3      S      C      CA      120.000    3.000
 GL3      C      S      HS      109.500    3.000
 GL3      C      CA     HA1     109.470    3.000
 GL3      C      CA     HA2     109.470    3.000
 GL3      C      CA     N       111.600    3.000
 GL3      HA1    CA     HA2     107.900    3.000
 GL3      HA1    CA     N       109.470    3.000
 GL3      HA2    CA     N       109.470    3.000
 GL3      CA     N      H2      120.000    3.000
 GL3      CA     N      H       120.000    3.000
 GL3      H2     N      H       120.000    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
 GL3      var_1    O      C      S      HS         0.013   20.000   1
 GL3      var_2    O      C      CA     N          0.009   20.000   3
 GL3      var_3    C      CA     N      H       -179.956   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
 GL3      plan-1    N         0.020
 GL3      plan-1    CA        0.020
 GL3      plan-1    H         0.020
 GL3      plan-1    H2        0.020
 GL3      plan-2    C         0.020
 GL3      plan-2    CA        0.020
 GL3      plan-2    O         0.020
 GL3      plan-2    S         0.020
# ------------------------------------------------------
