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
LEM      LEM '(3S)-3-amino-5-methylhexan-2-one    ' non-polymer        24   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LEM
#
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
 LEM           N      N    NH2       0.000      0.000    0.000    0.000
 LEM           HN     H    H         0.000      0.415   -0.231   -0.895
 LEM           HNA    H    H         0.000      0.352   -0.443    0.840
 LEM           CA     C    CH1       0.000     -1.102    0.967    0.078
 LEM           HA     H    H         0.000     -1.340    1.334   -0.930
 LEM           C      C    C         0.000     -0.692    2.126    0.951
 LEM           CZ     C    CH3       0.000     -1.487    3.406    0.926
 LEM           HZB    H    H         0.000     -1.482    3.807   -0.055
 LEM           HZA    H    H         0.000     -2.485    3.210    1.220
 LEM           HZ     H    H         0.000     -1.054    4.106    1.594
 LEM           O      O    O         0.000      0.275    2.029    1.668
 LEM           CB     C    CH2       0.000     -2.335    0.289    0.678
 LEM           HB     H    H         0.000     -3.125    1.030    0.820
 LEM           HBA    H    H         0.000     -2.075   -0.152    1.642
 LEM           CG     C    CH1       0.000     -2.826   -0.807   -0.270
 LEM           HG     H    H         0.000     -2.002   -1.503   -0.483
 LEM           CD1    C    CH3       0.000     -3.307   -0.173   -1.578
 LEM           HD1B   H    H         0.000     -4.101    0.499   -1.375
 LEM           HD1A   H    H         0.000     -2.508    0.354   -2.031
 LEM           HD1    H    H         0.000     -3.647   -0.931   -2.235
 LEM           CD2    C    CH3       0.000     -3.980   -1.568    0.383
 LEM           HD2B   H    H         0.000     -4.320   -2.327   -0.273
 LEM           HD2A   H    H         0.000     -3.648   -2.008    1.287
 LEM           HD2    H    H         0.000     -4.775   -0.898    0.588
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
 LEM      N      n/a    CA     START
 LEM      HN     N      .      .
 LEM      HNA    N      .      .
 LEM      CA     N      CB     .
 LEM      HA     CA     .      .
 LEM      C      CA     O      .
 LEM      CZ     C      HZ     .
 LEM      HZB    CZ     .      .
 LEM      HZA    CZ     .      .
 LEM      HZ     CZ     .      .
 LEM      O      C      .      .
 LEM      CB     CA     CG     .
 LEM      HB     CB     .      .
 LEM      HBA    CB     .      .
 LEM      CG     CB     CD2    .
 LEM      HG     CG     .      .
 LEM      CD1    CG     HD1    .
 LEM      HD1B   CD1    .      .
 LEM      HD1A   CD1    .      .
 LEM      HD1    CD1    .      .
 LEM      CD2    CG     HD2    .
 LEM      HD2B   CD2    .      .
 LEM      HD2A   CD2    .      .
 LEM      HD2    CD2    .      END
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
 LEM      O      C         double      1.220    0.020
 LEM      CZ     C         single      1.500    0.020
 LEM      C      CA        single      1.500    0.020
 LEM      CA     N         single      1.450    0.020
 LEM      CB     CA        single      1.524    0.020
 LEM      CG     CB        single      1.524    0.020
 LEM      CD2    CG        single      1.524    0.020
 LEM      CD1    CG        single      1.524    0.020
 LEM      HZ     CZ        single      1.059    0.020
 LEM      HZA    CZ        single      1.059    0.020
 LEM      HZB    CZ        single      1.059    0.020
 LEM      HA     CA        single      1.099    0.020
 LEM      HN     N         single      1.010    0.020
 LEM      HNA    N         single      1.010    0.020
 LEM      HB     CB        single      1.092    0.020
 LEM      HBA    CB        single      1.092    0.020
 LEM      HG     CG        single      1.099    0.020
 LEM      HD2    CD2       single      1.059    0.020
 LEM      HD2A   CD2       single      1.059    0.020
 LEM      HD2B   CD2       single      1.059    0.020
 LEM      HD1    CD1       single      1.059    0.020
 LEM      HD1A   CD1       single      1.059    0.020
 LEM      HD1B   CD1       single      1.059    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
 LEM      HN     N      HNA     120.000    3.000
 LEM      HN     N      CA      120.000    3.000
 LEM      HNA    N      CA      120.000    3.000
 LEM      N      CA     HA      109.470    3.000
 LEM      N      CA     C       109.470    3.000
 LEM      N      CA     CB      109.470    3.000
 LEM      HA     CA     C       108.810    3.000
 LEM      HA     CA     CB      108.340    3.000
 LEM      C      CA     CB      109.470    3.000
 LEM      CA     C      CZ      120.000    3.000
 LEM      CA     C      O       120.500    3.000
 LEM      CZ     C      O       123.000    3.000
 LEM      C      CZ     HZB     109.470    3.000
 LEM      C      CZ     HZA     109.470    3.000
 LEM      C      CZ     HZ      109.470    3.000
 LEM      HZB    CZ     HZA     109.470    3.000
 LEM      HZB    CZ     HZ      109.470    3.000
 LEM      HZA    CZ     HZ      109.470    3.000
 LEM      CA     CB     HB      109.470    3.000
 LEM      CA     CB     HBA     109.470    3.000
 LEM      CA     CB     CG      111.000    3.000
 LEM      HB     CB     HBA     107.900    3.000
 LEM      HB     CB     CG      109.470    3.000
 LEM      HBA    CB     CG      109.470    3.000
 LEM      CB     CG     HG      108.340    3.000
 LEM      CB     CG     CD1     111.000    3.000
 LEM      CB     CG     CD2     111.000    3.000
 LEM      HG     CG     CD1     108.340    3.000
 LEM      HG     CG     CD2     108.340    3.000
 LEM      CD1    CG     CD2     111.000    3.000
 LEM      CG     CD1    HD1B    109.470    3.000
 LEM      CG     CD1    HD1A    109.470    3.000
 LEM      CG     CD1    HD1     109.470    3.000
 LEM      HD1B   CD1    HD1A    109.470    3.000
 LEM      HD1B   CD1    HD1     109.470    3.000
 LEM      HD1A   CD1    HD1     109.470    3.000
 LEM      CG     CD2    HD2B    109.470    3.000
 LEM      CG     CD2    HD2A    109.470    3.000
 LEM      CG     CD2    HD2     109.470    3.000
 LEM      HD2B   CD2    HD2A    109.470    3.000
 LEM      HD2B   CD2    HD2     109.470    3.000
 LEM      HD2A   CD2    HD2     109.470    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
 LEM      var_1    HNA    N      CA     CB       -59.964   20.000   1
 LEM      var_2    N      CA     C      O        -15.018   20.000   3
 LEM      var_3    CA     C      CZ     HZ      -179.739   20.000   1
 LEM      var_4    N      CA     CB     CG       -65.015   20.000   3
 LEM      var_5    CA     CB     CG     CD2      174.988   20.000   3
 LEM      var_6    CB     CG     CD1    HD1      179.991   20.000   3
 LEM      var_7    CB     CG     CD2    HD2       60.014   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
 LEM      chir_01  CA     C      N      CB        negativ
 LEM      chir_02  CG     CB     CD2    CD1       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
 LEM      plan-1    C         0.020
 LEM      plan-1    O         0.020
 LEM      plan-1    CZ        0.020
 LEM      plan-1    CA        0.020
 LEM      plan-2    N         0.020
 LEM      plan-2    CA        0.020
 LEM      plan-2    HN        0.020
 LEM      plan-2    HNA       0.020
# ------------------------------------------------------
