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
EKE      EKE '(4S,5R)-4-AMINO-5-HYDROXYHEXANOIC AC' non-polymer        22  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_EKE
#
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
 EKE           OE2    O    OC       -0.500      0.000    0.000    0.000
 EKE           CD     C    C         0.000     -1.189    0.318   -0.222
 EKE           OE1    O    OC       -0.500     -1.449    1.321   -0.923
 EKE           CG     C    CH2       0.000     -2.310   -0.509    0.355
 EKE           HG1    H    H         0.000     -2.235   -0.512    1.444
 EKE           HG2    H    H         0.000     -2.235   -1.532   -0.018
 EKE           CB     C    CH2       0.000     -3.653    0.091   -0.064
 EKE           HB1    H    H         0.000     -3.726    0.094   -1.153
 EKE           HB2    H    H         0.000     -3.726    1.115    0.308
 EKE           CA     C    CH1       0.000     -4.791   -0.748    0.522
 EKE           HA     H    H         0.000     -4.666   -0.825    1.611
 EKE           N      N    NH2       0.000     -4.764   -2.092   -0.070
 EKE           HN2    H    H         0.000     -4.006   -2.365   -0.684
 EKE           HN1    H    H         0.000     -5.503   -2.755    0.132
 EKE           C      C    CH1       0.000     -6.132   -0.080    0.208
 EKE           H      H    H         0.000     -6.257   -0.003   -0.882
 EKE           CMK    C    CH3       0.000     -7.269   -0.919    0.794
 EKE           HMK3   H    H         0.000     -7.250   -1.889    0.368
 EKE           HMK2   H    H         0.000     -7.150   -0.994    1.844
 EKE           HMK1   H    H         0.000     -8.198   -0.458    0.578
 EKE           O      O    OH1       0.000     -6.158    1.227    0.784
 EKE           HO     H    H         0.000     -6.049    1.159    1.742
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
 EKE      OE2    n/a    CD     START
 EKE      CD     OE2    CG     .
 EKE      OE1    CD     .      .
 EKE      CG     CD     CB     .
 EKE      HG1    CG     .      .
 EKE      HG2    CG     .      .
 EKE      CB     CG     CA     .
 EKE      HB1    CB     .      .
 EKE      HB2    CB     .      .
 EKE      CA     CB     C      .
 EKE      HA     CA     .      .
 EKE      N      CA     HN1    .
 EKE      HN2    N      .      .
 EKE      HN1    N      .      .
 EKE      C      CA     O      .
 EKE      H      C      .      .
 EKE      CMK    C      HMK1   .
 EKE      HMK3   CMK    .      .
 EKE      HMK2   CMK    .      .
 EKE      HMK1   CMK    .      .
 EKE      O      C      HO     .
 EKE      HO     O      .      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
 EKE      N      CA        single      1.450    0.020
 EKE      HN1    N         single      1.010    0.020
 EKE      HN2    N         single      1.010    0.020
 EKE      CA     CB        single      1.524    0.020
 EKE      C      CA        single      1.524    0.020
 EKE      HA     CA        single      1.099    0.020
 EKE      CB     CG        single      1.524    0.020
 EKE      HB1    CB        single      1.092    0.020
 EKE      HB2    CB        single      1.092    0.020
 EKE      CG     CD        single      1.510    0.020
 EKE      HG1    CG        single      1.092    0.020
 EKE      HG2    CG        single      1.092    0.020
 EKE      OE1    CD        deloc       1.250    0.020
 EKE      CD     OE2       deloc       1.250    0.020
 EKE      O      C         single      1.432    0.020
 EKE      CMK    C         single      1.524    0.020
 EKE      H      C         single      1.099    0.020
 EKE      HO     O         single      0.967    0.020
 EKE      HMK1   CMK       single      1.059    0.020
 EKE      HMK2   CMK       single      1.059    0.020
 EKE      HMK3   CMK       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
 EKE      OE2    CD     OE1     123.000    3.000
 EKE      OE2    CD     CG      118.500    3.000
 EKE      OE1    CD     CG      118.500    3.000
 EKE      CD     CG     HG1     109.470    3.000
 EKE      CD     CG     HG2     109.470    3.000
 EKE      CD     CG     CB      109.470    3.000
 EKE      HG1    CG     HG2     107.900    3.000
 EKE      HG1    CG     CB      109.470    3.000
 EKE      HG2    CG     CB      109.470    3.000
 EKE      CG     CB     HB1     109.470    3.000
 EKE      CG     CB     HB2     109.470    3.000
 EKE      CG     CB     CA      111.000    3.000
 EKE      HB1    CB     HB2     107.900    3.000
 EKE      HB1    CB     CA      109.470    3.000
 EKE      HB2    CB     CA      109.470    3.000
 EKE      CB     CA     HA      108.340    3.000
 EKE      CB     CA     N       109.470    3.000
 EKE      CB     CA     C       111.000    3.000
 EKE      HA     CA     N       109.470    3.000
 EKE      HA     CA     C       108.340    3.000
 EKE      N      CA     C       109.470    3.000
 EKE      CA     N      HN2     120.000    3.000
 EKE      CA     N      HN1     120.000    3.000
 EKE      HN2    N      HN1     120.000    3.000
 EKE      CA     C      H       108.340    3.000
 EKE      CA     C      CMK     111.000    3.000
 EKE      CA     C      O       109.470    3.000
 EKE      H      C      CMK     108.340    3.000
 EKE      H      C      O       109.470    3.000
 EKE      CMK    C      O       109.470    3.000
 EKE      C      CMK    HMK3    109.470    3.000
 EKE      C      CMK    HMK2    109.470    3.000
 EKE      C      CMK    HMK1    109.470    3.000
 EKE      HMK3   CMK    HMK2    109.470    3.000
 EKE      HMK3   CMK    HMK1    109.470    3.000
 EKE      HMK2   CMK    HMK1    109.470    3.000
 EKE      C      O      HO      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
 EKE      var_1    OE2    CD     CG     CB      -179.999   20.000   3
 EKE      var_2    CD     CG     CB     CA      -179.996   20.000   3
 EKE      var_3    CG     CB     CA     C        175.029   20.000   3
 EKE      var_4    CB     CA     N      HN1     -173.813   20.000   1
 EKE      var_5    CB     CA     C      O        -60.003   20.000   3
 EKE      var_6    CA     C      CMK    HMK1     179.984   20.000   3
 EKE      var_7    CA     C      O      HO       -60.014   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
 EKE      chir_01  CA     N      CB     C         negativ
 EKE      chir_02  C      CA     O      CMK       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
 EKE      plan-1    N         0.020
 EKE      plan-1    CA        0.020
 EKE      plan-1    HN1       0.020
 EKE      plan-1    HN2       0.020
 EKE      plan-2    CD        0.020
 EKE      plan-2    CG        0.020
 EKE      plan-2    OE1       0.020
 EKE      plan-2    OE2       0.020
# ------------------------------------------------------
