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
LME      LME '(2S,3R)-2-azanyl-3-methyl-pentanedio' peptide            20  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LME
#
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
 LME           N      N    NH2       0.000      0.000    0.000    0.000
 LME           HN1    H    H         0.000      0.817   -0.345   -0.491
 LME           HN2    H    H         0.000     -0.177    0.997    0.031
 LME           CA     C    CH1       0.000     -0.919   -0.936    0.661
 LME           HA     H    H         0.000     -0.895   -0.769    1.746
 LME           CB     C    CH1       0.000     -2.340   -0.707    0.141
 LME           HB     H    H         0.000     -3.028   -1.408    0.635
 LME           C1     C    CH3       0.000     -2.374   -0.939   -1.371
 LME           H13    H    H         0.000     -2.077   -1.934   -1.583
 LME           H12    H    H         0.000     -3.357   -0.781   -1.732
 LME           H11    H    H         0.000     -1.710   -0.265   -1.848
 LME           CG     C    CH2       0.000     -2.769    0.730    0.446
 LME           HG2    H    H         0.000     -2.139    1.424   -0.115
 LME           HG3    H    H         0.000     -2.659    0.923    1.515
 LME           CD     C    C         0.000     -4.210    0.919    0.045
 LME           OE1    O    OC       -0.500     -4.852   -0.033   -0.452
 LME           OE2    O    OC       -0.500     -4.764    2.029    0.209
 LME           C      C    C         0.000     -0.496   -2.351    0.361
 LME           O      O    OC       -0.500      0.240   -2.588   -0.622
 LME           OXT    O    OC       -0.500     -0.882   -3.288    1.095
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
 LME      N      n/a    CA     START
 LME      HN1    N      .      .
 LME      HN2    N      .      .
 LME      CA     N      C      .
 LME      HA     CA     .      .
 LME      CB     CA     CG     .
 LME      HB     CB     .      .
 LME      C1     CB     H11    .
 LME      H13    C1     .      .
 LME      H12    C1     .      .
 LME      H11    C1     .      .
 LME      CG     CB     CD     .
 LME      HG2    CG     .      .
 LME      HG3    CG     .      .
 LME      CD     CG     OE2    .
 LME      OE1    CD     .      .
 LME      OE2    CD     .      .
 LME      C      CA     .      END
 LME      O      C      .      .
 LME      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
 LME      CA     N         single      1.450    0.020
 LME      CB     CA        single      1.524    0.020
 LME      C      CA        single      1.500    0.020
 LME      HA     CA        single      1.099    0.020
 LME      C1     CB        single      1.524    0.020
 LME      CG     CB        single      1.524    0.020
 LME      HB     CB        single      1.099    0.020
 LME      H11    C1        single      1.059    0.020
 LME      H12    C1        single      1.059    0.020
 LME      H13    C1        single      1.059    0.020
 LME      CD     CG        single      1.510    0.020
 LME      HG2    CG        single      1.092    0.020
 LME      HG3    CG        single      1.092    0.020
 LME      OE1    CD        deloc       1.250    0.020
 LME      OE2    CD        deloc       1.250    0.020
 LME      O      C         deloc       1.250    0.020
 LME      OXT    C         deloc       1.250    0.020
 LME      HN1    N         single      1.010    0.020
 LME      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
 LME      HN1    N      HN2     120.000    3.000
 LME      HN1    N      CA      120.000    3.000
 LME      HN2    N      CA      120.000    3.000
 LME      N      CA     HA      109.470    3.000
 LME      N      CA     CB      109.470    3.000
 LME      N      CA     C       109.470    3.000
 LME      HA     CA     CB      108.340    3.000
 LME      HA     CA     C       108.810    3.000
 LME      CB     CA     C       109.470    3.000
 LME      CA     CB     HB      108.340    3.000
 LME      CA     CB     C1      111.000    3.000
 LME      CA     CB     CG      111.000    3.000
 LME      HB     CB     C1      108.340    3.000
 LME      HB     CB     CG      108.340    3.000
 LME      C1     CB     CG      111.000    3.000
 LME      CB     C1     H13     109.470    3.000
 LME      CB     C1     H12     109.470    3.000
 LME      CB     C1     H11     109.470    3.000
 LME      H13    C1     H12     109.470    3.000
 LME      H13    C1     H11     109.470    3.000
 LME      H12    C1     H11     109.470    3.000
 LME      CB     CG     HG2     109.470    3.000
 LME      CB     CG     HG3     109.470    3.000
 LME      CB     CG     CD      109.470    3.000
 LME      HG2    CG     HG3     107.900    3.000
 LME      HG2    CG     CD      109.470    3.000
 LME      HG3    CG     CD      109.470    3.000
 LME      CG     CD     OE1     118.500    3.000
 LME      CG     CD     OE2     118.500    3.000
 LME      OE1    CD     OE2     123.000    3.000
 LME      CA     C      O       118.500    3.000
 LME      CA     C      OXT     118.500    3.000
 LME      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
 LME      var_1    HN2    N      CA     C        175.000   20.000   1
 LME      var_2    N      CA     CB     CG       -59.995   20.000   3
 LME      var_3    CA     CB     C1     H11      -59.973   20.000   3
 LME      var_4    CA     CB     CG     CD      -175.014   20.000   3
 LME      var_5    CB     CG     CD     OE2     -179.998   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
 LME      chir_01  CA     N      CB     C         negativ
 LME      chir_02  CB     CA     C1     CG        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
 LME      plan-1    N         0.020
 LME      plan-1    CA        0.020
 LME      plan-1    HN1       0.020
 LME      plan-1    HN2       0.020
 LME      plan-2    CD        0.020
 LME      plan-2    CG        0.020
 LME      plan-2    OE1       0.020
 LME      plan-2    OE2       0.020
 LME      plan-3    C         0.020
 LME      plan-3    CA        0.020
 LME      plan-3    O         0.020
 LME      plan-3    OXT       0.020
# ------------------------------------------------------
