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
GSC      GSC '2-ETHYLTHIO GLYCINE                 ' peptide            16   8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GSC
#
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
 GSC           N      N    NH2       0.000      0.000    0.000    0.000
 GSC           HN1    H    H         0.000      0.492    0.480   -0.744
 GSC           HN2    H    H         0.000      0.420   -0.051    0.921
 GSC           CA     C    CH1       0.000     -1.308   -0.616   -0.253
 GSC           HA     H    H         0.000     -1.228   -1.706   -0.138
 GSC           S      S    S2        0.000     -2.519    0.028    0.932
 GSC           C1     C    CH2       0.000     -1.747   -0.493    2.488
 GSC           H11    H    H         0.000     -0.757   -0.039    2.571
 GSC           H12    H    H         0.000     -1.649   -1.580    2.498
 GSC           C2     C    CH3       0.000     -2.615   -0.046    3.665
 GSC           H23    H    H         0.000     -2.710    1.010    3.657
 GSC           H22    H    H         0.000     -3.577   -0.484    3.586
 GSC           H21    H    H         0.000     -2.166   -0.350    4.576
 GSC           C      C    C         0.000     -1.754   -0.292   -1.655
 GSC           O      O    OC       -0.500     -2.821    0.334   -1.842
 GSC           OXT    O    OC       -0.500     -1.059   -0.648   -2.633
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
 GSC      N      n/a    CA     START
 GSC      HN1    N      .      .
 GSC      HN2    N      .      .
 GSC      CA     N      C      .
 GSC      HA     CA     .      .
 GSC      S      CA     C1     .
 GSC      C1     S      C2     .
 GSC      H11    C1     .      .
 GSC      H12    C1     .      .
 GSC      C2     C1     H21    .
 GSC      H23    C2     .      .
 GSC      H22    C2     .      .
 GSC      H21    C2     .      .
 GSC      C      CA     .      END
 GSC      O      C      .      .
 GSC      OXT    C      .      .
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
 GSC      CA     N         single      1.450    0.020
 GSC      C      CA        single      1.500    0.020
 GSC      S      CA        single      1.765    0.020
 GSC      HA     CA        single      1.099    0.020
 GSC      O      C         deloc       1.250    0.020
 GSC      OXT    C         deloc       1.250    0.020
 GSC      C1     S         single      1.762    0.020
 GSC      C2     C1        single      1.513    0.020
 GSC      H11    C1        single      1.092    0.020
 GSC      H12    C1        single      1.092    0.020
 GSC      H21    C2        single      1.059    0.020
 GSC      H22    C2        single      1.059    0.020
 GSC      H23    C2        single      1.059    0.020
 GSC      HN1    N         single      1.010    0.020
 GSC      HN2    N         single      1.010    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
 GSC      HN1    N      HN2     120.000    3.000
 GSC      HN1    N      CA      120.000    3.000
 GSC      HN2    N      CA      120.000    3.000
 GSC      N      CA     HA      109.470    3.000
 GSC      N      CA     S       109.500    3.000
 GSC      N      CA     C       109.470    3.000
 GSC      HA     CA     S       109.500    3.000
 GSC      HA     CA     C       108.810    3.000
 GSC      S      CA     C       109.500    3.000
 GSC      CA     S      C1      100.047    3.000
 GSC      S      C1     H11     109.500    3.000
 GSC      S      C1     H12     109.500    3.000
 GSC      S      C1     C2      109.500    3.000
 GSC      H11    C1     H12     107.900    3.000
 GSC      H11    C1     C2      109.470    3.000
 GSC      H12    C1     C2      109.470    3.000
 GSC      C1     C2     H23     109.470    3.000
 GSC      C1     C2     H22     109.470    3.000
 GSC      C1     C2     H21     109.470    3.000
 GSC      H23    C2     H22     109.470    3.000
 GSC      H23    C2     H21     109.470    3.000
 GSC      H22    C2     H21     109.470    3.000
 GSC      CA     C      O       118.500    3.000
 GSC      CA     C      OXT     118.500    3.000
 GSC      O      C      OXT     123.000    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
 GSC      var_1    HN2    N      CA     C        175.000   20.000   1
 GSC      var_2    N      CA     S      C1       -59.921   20.000   1
 GSC      var_3    CA     S      C1     C2       179.971   20.000   1
 GSC      var_4    S      C1     C2     H21      179.940   20.000   3
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 GSC      chir_01  CA     N      C      S         positiv
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
 GSC      plan-1    N         0.020
 GSC      plan-1    CA        0.020
 GSC      plan-1    HN1       0.020
 GSC      plan-1    HN2       0.020
 GSC      plan-2    C         0.020
 GSC      plan-2    CA        0.020
 GSC      plan-2    O         0.020
 GSC      plan-2    OXT       0.020
# ------------------------------------------------------
