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
ESD      ESD '(2-AMINO-ETHYLSULFANYL)-ACETIC ACID ' non-polymer        16   8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ESD
#
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
 ESD           OXT    O    OC       -0.500      0.000    0.000    0.000
 ESD           C      C    C         0.000     -0.957    0.564    0.575
 ESD           O      O    OC       -0.500     -1.028    1.803    0.736
 ESD           CA     C    CH2       0.000     -1.995   -0.407    1.060
 ESD           HA2    H    H         0.000     -1.744   -0.733    2.072
 ESD           HA1    H    H         0.000     -2.021   -1.274    0.396
 ESD           SB     S    S2        0.000     -3.613    0.398    1.069
 ESD           CG     C    CH2       0.000     -4.598   -1.002    1.684
 ESD           HG1    H    H         0.000     -4.235   -1.258    2.682
 ESD           HG2    H    H         0.000     -4.440   -1.848    1.013
 ESD           CD     C    CH2       0.000     -6.083   -0.675    1.751
 ESD           HD2    H    H         0.000     -6.402   -0.380    0.749
 ESD           HD1    H    H         0.000     -6.205    0.168    2.434
 ESD           N      N    NH2       0.000     -6.882   -1.781    2.205
 ESD           HN2    H    H         0.000     -7.884   -1.749    2.103
 ESD           H      H    H         0.000     -6.437   -2.583    2.622
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
 ESD      OXT    n/a    C      START
 ESD      C      OXT    CA     .
 ESD      O      C      .      .
 ESD      CA     C      SB     .
 ESD      HA2    CA     .      .
 ESD      HA1    CA     .      .
 ESD      SB     CA     CG     .
 ESD      CG     SB     CD     .
 ESD      HG1    CG     .      .
 ESD      HG2    CG     .      .
 ESD      CD     CG     N      .
 ESD      HD2    CD     .      .
 ESD      HD1    CD     .      .
 ESD      N      CD     H      .
 ESD      HN2    N      .      .
 ESD      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
 ESD      N      CD        single      1.450    0.020
 ESD      H      N         single      1.010    0.020
 ESD      HN2    N         single      1.010    0.020
 ESD      CG     SB        single      1.762    0.020
 ESD      CD     CG        single      1.524    0.020
 ESD      HG1    CG        single      1.092    0.020
 ESD      HG2    CG        single      1.092    0.020
 ESD      SB     CA        single      1.762    0.020
 ESD      HD2    CD        single      1.092    0.020
 ESD      HD1    CD        single      1.092    0.020
 ESD      CA     C         single      1.510    0.020
 ESD      HA2    CA        single      1.092    0.020
 ESD      HA1    CA        single      1.092    0.020
 ESD      O      C         deloc       1.250    0.020
 ESD      C      OXT       deloc       1.250    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
 ESD      OXT    C      O       123.000    3.000
 ESD      OXT    C      CA      118.500    3.000
 ESD      O      C      CA      118.500    3.000
 ESD      C      CA     HA2     109.470    3.000
 ESD      C      CA     HA1     109.470    3.000
 ESD      C      CA     SB      109.500    3.000
 ESD      HA2    CA     HA1     107.900    3.000
 ESD      HA2    CA     SB      109.500    3.000
 ESD      HA1    CA     SB      109.500    3.000
 ESD      CA     SB     CG       98.270    3.000
 ESD      SB     CG     HG1     109.500    3.000
 ESD      SB     CG     HG2     109.500    3.000
 ESD      SB     CG     CD      109.500    3.000
 ESD      HG1    CG     HG2     107.900    3.000
 ESD      HG1    CG     CD      109.470    3.000
 ESD      HG2    CG     CD      109.470    3.000
 ESD      CG     CD     HD2     109.470    3.000
 ESD      CG     CD     HD1     109.470    3.000
 ESD      CG     CD     N       109.470    3.000
 ESD      HD2    CD     HD1     107.900    3.000
 ESD      HD2    CD     N       109.470    3.000
 ESD      HD1    CD     N       109.470    3.000
 ESD      CD     N      HN2     120.000    3.000
 ESD      CD     N      H       120.000    3.000
 ESD      HN2    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
 ESD      var_1    OXT    C      CA     SB      -150.861   20.000   3
 ESD      var_2    C      CA     SB     CG      -179.974   20.000   1
 ESD      var_3    CA     SB     CG     CD      -177.162   20.000   1
 ESD      var_4    SB     CG     CD     N        178.544   20.000   3
 ESD      var_5    CG     CD     N      H         12.989   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
 ESD      plan-1    N         0.020
 ESD      plan-1    CD        0.020
 ESD      plan-1    H         0.020
 ESD      plan-1    HN2       0.020
 ESD      plan-2    C         0.020
 ESD      plan-2    CA        0.020
 ESD      plan-2    O         0.020
 ESD      plan-2    OXT       0.020
# ------------------------------------------------------
