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
DLE      DLE 'D-LEUCINE                           ' peptide            21   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DLE
#
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
 DLE           N      N    NH2       0.000      0.000    0.000    0.000
 DLE           HN1    H    H         0.000      0.624   -0.408   -0.687
 DLE           HN2    H    H         0.000      0.384    0.368    0.863
 DLE           CA     C    CH1       0.000     -1.446    0.057   -0.253
 DLE           HA     H    H         0.000     -1.794    1.095   -0.156
 DLE           CB     C    CH2       0.000     -2.176   -0.820    0.764
 DLE           HB2    H    H         0.000     -1.768   -1.833    0.728
 DLE           HB3    H    H         0.000     -3.240   -0.849    0.521
 DLE           CG     C    CH1       0.000     -1.987   -0.242    2.167
 DLE           HG     H    H         0.000     -0.914   -0.117    2.370
 DLE           CD2    C    CH3       0.000     -2.591   -1.196    3.198
 DLE           HD23   H    H         0.000     -2.168   -2.160    3.079
 DLE           HD22   H    H         0.000     -2.386   -0.839    4.174
 DLE           HD21   H    H         0.000     -3.640   -1.251    3.057
 DLE           CD1    C    CH3       0.000     -2.684    1.116    2.258
 DLE           HD13   H    H         0.000     -2.265    1.777    1.544
 DLE           HD12   H    H         0.000     -3.719    0.997    2.064
 DLE           HD11   H    H         0.000     -2.552    1.517    3.230
 DLE           C      C    C         0.000     -1.731   -0.440   -1.645
 DLE           O      O    OC       -0.500     -0.988   -1.301   -2.168
 DLE           OXT    O    OC       -0.500     -2.713    0.005   -2.280
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
 DLE      N      n/a    CA     START
 DLE      HN1    N      .      .
 DLE      HN2    N      .      .
 DLE      CA     N      C      .
 DLE      HA     CA     .      .
 DLE      CB     CA     CG     .
 DLE      HB2    CB     .      .
 DLE      HB3    CB     .      .
 DLE      CG     CB     CD1    .
 DLE      HG     CG     .      .
 DLE      CD2    CG     HD21   .
 DLE      HD23   CD2    .      .
 DLE      HD22   CD2    .      .
 DLE      HD21   CD2    .      .
 DLE      CD1    CG     HD11   .
 DLE      HD13   CD1    .      .
 DLE      HD12   CD1    .      .
 DLE      HD11   CD1    .      .
 DLE      C      CA     .      END
 DLE      O      C      .      .
 DLE      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
 DLE      CA     N         single      1.450    0.020
 DLE      CB     CA        single      1.524    0.020
 DLE      C      CA        single      1.500    0.020
 DLE      HA     CA        single      1.099    0.020
 DLE      CG     CB        single      1.524    0.020
 DLE      HB2    CB        single      1.092    0.020
 DLE      HB3    CB        single      1.092    0.020
 DLE      CD1    CG        single      1.524    0.020
 DLE      CD2    CG        single      1.524    0.020
 DLE      HG     CG        single      1.099    0.020
 DLE      HD11   CD1       single      1.059    0.020
 DLE      HD12   CD1       single      1.059    0.020
 DLE      HD13   CD1       single      1.059    0.020
 DLE      HD21   CD2       single      1.059    0.020
 DLE      HD22   CD2       single      1.059    0.020
 DLE      HD23   CD2       single      1.059    0.020
 DLE      O      C         deloc       1.250    0.020
 DLE      OXT    C         deloc       1.250    0.020
 DLE      HN1    N         single      1.010    0.020
 DLE      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
 DLE      HN1    N      HN2     120.000    3.000
 DLE      HN1    N      CA      120.000    3.000
 DLE      HN2    N      CA      120.000    3.000
 DLE      N      CA     HA      109.470    3.000
 DLE      N      CA     CB      109.470    3.000
 DLE      N      CA     C       109.470    3.000
 DLE      HA     CA     CB      108.340    3.000
 DLE      HA     CA     C       108.810    3.000
 DLE      CB     CA     C       109.470    3.000
 DLE      CA     CB     HB2     109.470    3.000
 DLE      CA     CB     HB3     109.470    3.000
 DLE      CA     CB     CG      111.000    3.000
 DLE      HB2    CB     HB3     107.900    3.000
 DLE      HB2    CB     CG      109.470    3.000
 DLE      HB3    CB     CG      109.470    3.000
 DLE      CB     CG     HG      108.340    3.000
 DLE      CB     CG     CD2     111.000    3.000
 DLE      CB     CG     CD1     111.000    3.000
 DLE      HG     CG     CD2     108.340    3.000
 DLE      HG     CG     CD1     108.340    3.000
 DLE      CD2    CG     CD1     111.000    3.000
 DLE      CG     CD2    HD23    109.470    3.000
 DLE      CG     CD2    HD22    109.470    3.000
 DLE      CG     CD2    HD21    109.470    3.000
 DLE      HD23   CD2    HD22    109.470    3.000
 DLE      HD23   CD2    HD21    109.470    3.000
 DLE      HD22   CD2    HD21    109.470    3.000
 DLE      CG     CD1    HD13    109.470    3.000
 DLE      CG     CD1    HD12    109.470    3.000
 DLE      CG     CD1    HD11    109.470    3.000
 DLE      HD13   CD1    HD12    109.470    3.000
 DLE      HD13   CD1    HD11    109.470    3.000
 DLE      HD12   CD1    HD11    109.470    3.000
 DLE      CA     C      O       118.500    3.000
 DLE      CA     C      OXT     118.500    3.000
 DLE      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
 DLE      var_1    HN2    N      CA     C        175.000   20.000   1
 DLE      var_2    N      CA     CB     CG        64.970   20.000   3
 DLE      var_3    CA     CB     CG     CD1       65.778   20.000   3
 DLE      var_4    CB     CG     CD2    HD21     -64.968   20.000   3
 DLE      var_5    CB     CG     CD1    HD11    -179.916   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
 DLE      chir_01  CA     N      CB     C         positiv
 DLE      chir_02  CG     CB     CD1    CD2       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
 DLE      plan-1    N         0.020
 DLE      plan-1    CA        0.020
 DLE      plan-1    HN1       0.020
 DLE      plan-1    HN2       0.020
 DLE      plan-2    C         0.020
 DLE      plan-2    CA        0.020
 DLE      plan-2    O         0.020
 DLE      plan-2    OXT       0.020
# ------------------------------------------------------
