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
ECX      ECX 'S-ethyl-L-cysteine                  ' peptide            19   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ECX
#
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
 ECX           N      N    NH2       0.000      0.000    0.000    0.000
 ECX           HN1    H    H         0.000      0.448   -0.157    0.895
 ECX           HN2    H    H         0.000      0.528   -0.149   -0.852
 ECX           CA     C    CH1       0.000     -1.400    0.439   -0.062
 ECX           HA     H    H         0.000     -1.449    1.447   -0.499
 ECX           CB     C    CH2       0.000     -2.201   -0.533   -0.931
 ECX           HB2    H    H         0.000     -3.243   -0.207   -0.975
 ECX           HB3    H    H         0.000     -2.153   -1.533   -0.495
 ECX           SC     S    S2        0.000     -1.504   -0.565   -2.605
 ECX           CD     C    CH2       0.000     -2.568   -1.753   -3.468
 ECX           HD     H    H         0.000     -3.601   -1.397   -3.449
 ECX           HDA    H    H         0.000     -2.510   -2.723   -2.970
 ECX           CE     C    CH3       0.000     -2.103   -1.894   -4.918
 ECX           HEB    H    H         0.000     -1.101   -2.240   -4.939
 ECX           HEA    H    H         0.000     -2.723   -2.587   -5.427
 ECX           HE     H    H         0.000     -2.158   -0.953   -5.404
 ECX           C      C    C         0.000     -1.981    0.465    1.329
 ECX           O      O    OC       -0.500     -1.439   -0.192    2.245
 ECX           OXT    O    OC       -0.500     -3.007    1.141    1.566
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
 ECX      N      n/a    CA     START
 ECX      HN1    N      .      .
 ECX      HN2    N      .      .
 ECX      CA     N      C      .
 ECX      HA     CA     .      .
 ECX      CB     CA     SC     .
 ECX      HB2    CB     .      .
 ECX      HB3    CB     .      .
 ECX      SC     CB     CD     .
 ECX      CD     SC     CE     .
 ECX      HD     CD     .      .
 ECX      HDA    CD     .      .
 ECX      CE     CD     HE     .
 ECX      HEB    CE     .      .
 ECX      HEA    CE     .      .
 ECX      HE     CE     .      .
 ECX      C      CA     .      END
 ECX      O      C      .      .
 ECX      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
 ECX      O      C         deloc       1.250    0.020
 ECX      C      CA        single      1.500    0.020
 ECX      OXT    C         deloc       1.250    0.020
 ECX      CA     N         single      1.450    0.020
 ECX      CB     CA        single      1.524    0.020
 ECX      HA     CA        single      1.099    0.020
 ECX      SC     CB        single      1.762    0.020
 ECX      HB2    CB        single      1.092    0.020
 ECX      HB3    CB        single      1.092    0.020
 ECX      CD     SC        single      1.762    0.020
 ECX      CE     CD        single      1.513    0.020
 ECX      HD     CD        single      1.092    0.020
 ECX      HDA    CD        single      1.092    0.020
 ECX      HE     CE        single      1.059    0.020
 ECX      HEA    CE        single      1.059    0.020
 ECX      HEB    CE        single      1.059    0.020
 ECX      HN1    N         single      1.010    0.020
 ECX      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
 ECX      HN1    N      HN2     120.000    3.000
 ECX      HN1    N      CA      120.000    3.000
 ECX      HN2    N      CA      120.000    3.000
 ECX      N      CA     HA      109.470    3.000
 ECX      N      CA     CB      109.470    3.000
 ECX      N      CA     C       109.470    3.000
 ECX      HA     CA     CB      108.340    3.000
 ECX      HA     CA     C       108.810    3.000
 ECX      CB     CA     C       109.470    3.000
 ECX      CA     CB     HB2     109.470    3.000
 ECX      CA     CB     HB3     109.470    3.000
 ECX      CA     CB     SC      109.500    3.000
 ECX      HB2    CB     HB3     107.900    3.000
 ECX      HB2    CB     SC      109.500    3.000
 ECX      HB3    CB     SC      109.500    3.000
 ECX      CB     SC     CD      103.028    3.000
 ECX      SC     CD     HD      109.500    3.000
 ECX      SC     CD     HDA     109.500    3.000
 ECX      SC     CD     CE      109.500    3.000
 ECX      HD     CD     HDA     107.900    3.000
 ECX      HD     CD     CE      109.470    3.000
 ECX      HDA    CD     CE      109.470    3.000
 ECX      CD     CE     HEB     109.470    3.000
 ECX      CD     CE     HEA     109.470    3.000
 ECX      CD     CE     HE      109.470    3.000
 ECX      HEB    CE     HEA     109.470    3.000
 ECX      HEB    CE     HE      109.470    3.000
 ECX      HEA    CE     HE      109.470    3.000
 ECX      CA     C      O       118.500    3.000
 ECX      CA     C      OXT     118.500    3.000
 ECX      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
 ECX      var_1    HN2    N      CA     C        175.000   20.000   1
 ECX      var_2    N      CA     CB     SC       -60.025   20.000   3
 ECX      var_3    CA     CB     SC     CD       179.987   20.000   1
 ECX      var_4    CB     SC     CD     CE       179.979   20.000   1
 ECX      var_5    SC     CD     CE     HE       -59.957   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
 ECX      chir_01  CA     C      N      CB        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
 ECX      plan-1    C         0.020
 ECX      plan-1    O         0.020
 ECX      plan-1    CA        0.020
 ECX      plan-1    OXT       0.020
 ECX      plan-2    N         0.020
 ECX      plan-2    CA        0.020
 ECX      plan-2    HN1       0.020
 ECX      plan-2    HN2       0.020
# ------------------------------------------------------
