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
LEI      LEI '3-sulfanyl-D-valine                 ' peptide            19   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LEI
#
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
 LEI           N      N    NH2       0.000      0.000    0.000    0.000
 LEI           HN1    H    H         0.000      0.751   -0.132    0.668
 LEI           HN2    H    H         0.000      0.006    0.817   -0.599
 LEI           CA     C    CH1       0.000     -1.086   -0.983   -0.098
 LEI           HA     H    H         0.000     -1.167   -1.336   -1.136
 LEI           CB     C    CT        0.000     -2.405   -0.330    0.322
 LEI           SG     S    SH1       0.000     -2.834    0.980   -0.857
 LEI           HSG    H    H         0.000     -3.981    1.553   -0.497
 LEI           C9     C    CH3       0.000     -2.252    0.272    1.721
 LEI           H9B    H    H         0.000     -3.164    0.724    2.013
 LEI           H9A    H    H         0.000     -2.001   -0.493    2.410
 LEI           H9     H    H         0.000     -1.484    1.002    1.710
 LEI           C8     C    CH3       0.000     -3.514   -1.384    0.339
 LEI           H8B    H    H         0.000     -4.427   -0.933    0.630
 LEI           H8A    H    H         0.000     -3.620   -1.802   -0.629
 LEI           H8     H    H         0.000     -3.265   -2.150    1.027
 LEI           C      C    C         0.000     -0.792   -2.150    0.808
 LEI           O      O    OC       -0.500      0.020   -2.021    1.751
 LEI           OXT    O    OC       -0.500     -1.361   -3.249    0.619
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
 LEI      N      n/a    CA     START
 LEI      HN1    N      .      .
 LEI      HN2    N      .      .
 LEI      CA     N      C      .
 LEI      HA     CA     .      .
 LEI      CB     CA     C8     .
 LEI      SG     CB     HSG    .
 LEI      HSG    SG     .      .
 LEI      C9     CB     H9     .
 LEI      H9B    C9     .      .
 LEI      H9A    C9     .      .
 LEI      H9     C9     .      .
 LEI      C8     CB     H8     .
 LEI      H8B    C8     .      .
 LEI      H8A    C8     .      .
 LEI      H8     C8     .      .
 LEI      C      CA     .      END
 LEI      O      C      .      .
 LEI      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
 LEI      CA     N         single      1.450    0.020
 LEI      CB     CA        single      1.524    0.020
 LEI      HA     CA        single      1.099    0.020
 LEI      C9     CB        single      1.524    0.020
 LEI      C8     CB        single      1.524    0.020
 LEI      H8     C8        single      1.059    0.020
 LEI      H8A    C8        single      1.059    0.020
 LEI      H8B    C8        single      1.059    0.020
 LEI      H9     C9        single      1.059    0.020
 LEI      H9A    C9        single      1.059    0.020
 LEI      H9B    C9        single      1.059    0.020
 LEI      SG     CB        single      1.787    0.020
 LEI      HSG    SG        single      1.330    0.020
 LEI      C      CA        single      1.500    0.020
 LEI      OXT    C         deloc       1.250    0.020
 LEI      O      C         deloc       1.250    0.020
 LEI      HN1    N         single      1.010    0.020
 LEI      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
 LEI      HN1    N      HN2     120.000    3.000
 LEI      HN1    N      CA      120.000    3.000
 LEI      HN2    N      CA      120.000    3.000
 LEI      N      CA     HA      109.470    3.000
 LEI      N      CA     CB      109.500    3.000
 LEI      N      CA     C       109.470    3.000
 LEI      HA     CA     CB      108.340    3.000
 LEI      HA     CA     C       108.810    3.000
 LEI      CB     CA     C       109.470    3.000
 LEI      CA     CB     SG      109.500    3.000
 LEI      CA     CB     C9      111.000    3.000
 LEI      CA     CB     C8      111.000    3.000
 LEI      SG     CB     C9      109.500    3.000
 LEI      SG     CB     C8      109.500    3.000
 LEI      C9     CB     C8      111.000    3.000
 LEI      CB     SG     HSG     109.500    3.000
 LEI      CB     C9     H9B     109.470    3.000
 LEI      CB     C9     H9A     109.470    3.000
 LEI      CB     C9     H9      109.470    3.000
 LEI      H9B    C9     H9A     109.470    3.000
 LEI      H9B    C9     H9      109.470    3.000
 LEI      H9A    C9     H9      109.470    3.000
 LEI      CB     C8     H8B     109.470    3.000
 LEI      CB     C8     H8A     109.470    3.000
 LEI      CB     C8     H8      109.470    3.000
 LEI      H8B    C8     H8A     109.470    3.000
 LEI      H8B    C8     H8      109.470    3.000
 LEI      H8A    C8     H8      109.470    3.000
 LEI      CA     C      O       118.500    3.000
 LEI      CA     C      OXT     118.500    3.000
 LEI      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
 LEI      var_1    HN2    N      CA     C        175.000   20.000   1
 LEI      var_2    N      CA     CB     C8      -175.048   20.000   1
 LEI      var_3    CA     CB     SG     HSG     -179.977   20.000   1
 LEI      var_4    CA     CB     C9     H9        59.992   20.000   1
 LEI      var_5    CA     CB     C8     H8        60.008   20.000   1
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
 LEI      chir_01  CA     N      CB     C         positiv
 LEI      chir_02  CB     CA     C8     C9        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
 LEI      plan-1    N         0.020
 LEI      plan-1    CA        0.020
 LEI      plan-1    HN1       0.020
 LEI      plan-1    HN2       0.020
 LEI      plan-2    C         0.020
 LEI      plan-2    CA        0.020
 LEI      plan-2    O         0.020
 LEI      plan-2    OXT       0.020
# ------------------------------------------------------
