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
ESC      ESC '2-AMINO-4-ETHYL SULFANYL BUTYRIC ACI' peptide            22  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ESC
#
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
 ESC           N      N    NH2       0.000      0.000    0.000    0.000
 ESC           HN1    H    H         0.000      0.846   -0.345    0.427
 ESC           HN2    H    H         0.000     -0.059    0.105   -1.001
 ESC           CA     C    CH1       0.000     -1.129    0.344    0.825
 ESC           HCA1   H    H         0.000     -1.244    1.436    0.765
 ESC           CB     C    CH2       0.000     -2.431   -0.267    0.287
 ESC           HB2    H    H         0.000     -2.511    0.013   -0.766
 ESC           HB3    H    H         0.000     -3.255    0.181    0.845
 ESC           CG     C    CH2       0.000     -2.491   -1.791    0.418
 ESC           HG2    H    H         0.000     -2.409   -2.060    1.473
 ESC           HG3    H    H         0.000     -1.657   -2.228   -0.134
 ESC           SD     S    S2        0.000     -4.059   -2.420   -0.250
 ESC           CD     C    CH2       0.000     -3.788   -4.180    0.061
 ESC           HD2    H    H         0.000     -3.643   -4.332    1.132
 ESC           HD3    H    H         0.000     -2.892   -4.500   -0.475
 ESC           CE     C    CH3       0.000     -4.978   -4.994   -0.411
 ESC           HE3    H    H         0.000     -5.126   -4.836   -1.448
 ESC           HE2    H    H         0.000     -4.796   -6.022   -0.234
 ESC           HE1    H    H         0.000     -5.844   -4.693    0.119
 ESC           C      C    C         0.000     -0.900    0.007    2.291
 ESC           O      O    OC       -0.500      0.113   -0.601    2.702
 ESC           OXT    O    OC       -0.500     -1.834    0.341    3.052
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
 ESC      N      n/a    CA     START
 ESC      HN1    N      .      .
 ESC      HN2    N      .      .
 ESC      CA     N      C      .
 ESC      HCA1   CA     .      .
 ESC      CB     CA     CG     .
 ESC      HB2    CB     .      .
 ESC      HB3    CB     .      .
 ESC      CG     CB     SD     .
 ESC      HG2    CG     .      .
 ESC      HG3    CG     .      .
 ESC      SD     CG     CD     .
 ESC      CD     SD     CE     .
 ESC      HD2    CD     .      .
 ESC      HD3    CD     .      .
 ESC      CE     CD     HE1    .
 ESC      HE3    CE     .      .
 ESC      HE2    CE     .      .
 ESC      HE1    CE     .      .
 ESC      C      CA     .      END
 ESC      O      C      .      .
 ESC      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
 ESC      CA     N         single      1.450    0.020
 ESC      CB     CA        single      1.524    0.020
 ESC      C      CA        single      1.500    0.020
 ESC      HCA1   CA        single      1.099    0.020
 ESC      CG     CB        single      1.524    0.020
 ESC      HB2    CB        single      1.092    0.020
 ESC      HB3    CB        single      1.092    0.020
 ESC      SD     CG        single      1.762    0.020
 ESC      HG2    CG        single      1.092    0.020
 ESC      HG3    CG        single      1.092    0.020
 ESC      CD     SD        single      1.762    0.020
 ESC      O      C         deloc       1.250    0.020
 ESC      OXT    C         deloc       1.250    0.020
 ESC      CE     CD        single      1.513    0.020
 ESC      HD2    CD        single      1.092    0.020
 ESC      HD3    CD        single      1.092    0.020
 ESC      HE1    CE        single      1.059    0.020
 ESC      HE2    CE        single      1.059    0.020
 ESC      HE3    CE        single      1.059    0.020
 ESC      HN1    N         single      1.010    0.020
 ESC      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
 ESC      HN1    N      HN2     120.000    3.000
 ESC      HN1    N      CA      120.000    3.000
 ESC      HN2    N      CA      120.000    3.000
 ESC      N      CA     HCA1    109.470    3.000
 ESC      N      CA     CB      109.470    3.000
 ESC      N      CA     C       109.470    3.000
 ESC      HCA1   CA     CB      108.340    3.000
 ESC      HCA1   CA     C       108.810    3.000
 ESC      CB     CA     C       109.470    3.000
 ESC      CA     CB     HB2     109.470    3.000
 ESC      CA     CB     HB3     109.470    3.000
 ESC      CA     CB     CG      111.000    3.000
 ESC      HB2    CB     HB3     107.900    3.000
 ESC      HB2    CB     CG      109.470    3.000
 ESC      HB3    CB     CG      109.470    3.000
 ESC      CB     CG     HG2     109.470    3.000
 ESC      CB     CG     HG3     109.470    3.000
 ESC      CB     CG     SD      109.500    3.000
 ESC      HG2    CG     HG3     107.900    3.000
 ESC      HG2    CG     SD      109.500    3.000
 ESC      HG3    CG     SD      109.500    3.000
 ESC      CG     SD     CD       98.325    3.000
 ESC      SD     CD     HD2     109.500    3.000
 ESC      SD     CD     HD3     109.500    3.000
 ESC      SD     CD     CE      109.500    3.000
 ESC      HD2    CD     HD3     107.900    3.000
 ESC      HD2    CD     CE      109.470    3.000
 ESC      HD3    CD     CE      109.470    3.000
 ESC      CD     CE     HE3     109.470    3.000
 ESC      CD     CE     HE2     109.470    3.000
 ESC      CD     CE     HE1     109.470    3.000
 ESC      HE3    CE     HE2     109.470    3.000
 ESC      HE3    CE     HE1     109.470    3.000
 ESC      HE2    CE     HE1     109.470    3.000
 ESC      CA     C      O       118.500    3.000
 ESC      CA     C      OXT     118.500    3.000
 ESC      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
 ESC      var_1    HN2    N      CA     C        175.000   20.000   1
 ESC      var_2    N      CA     CB     CG        68.993   20.000   3
 ESC      var_3    CA     CB     CG     SD      -179.737   20.000   3
 ESC      var_4    CB     CG     SD     CD       179.994   20.000   1
 ESC      var_5    CG     SD     CD     CE       179.989   20.000   1
 ESC      var_6    SD     CD     CE     HE1      -60.798   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
 ESC      chir_01  CA     N      CB     C         negativ
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
 ESC      plan-1    N         0.020
 ESC      plan-1    CA        0.020
 ESC      plan-1    HN1       0.020
 ESC      plan-1    HN2       0.020
 ESC      plan-2    C         0.020
 ESC      plan-2    CA        0.020
 ESC      plan-2    O         0.020
 ESC      plan-2    OXT       0.020
# ------------------------------------------------------
