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
LCK      LCK '(Z)-N~6~-(2-carboxy-1-methylethylide' peptide            32  16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LCK
#
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
 LCK           N      N    NH2       0.000      0.000    0.000    0.000
 LCK           HN1    H    H         0.000      0.975    0.270    0.060
 LCK           HN2    H    H         0.000     -0.499   -0.250    0.846
 LCK           CA     C    CH1       0.000     -0.682   -0.029   -1.300
 LCK           HA     H    H         0.000     -0.966   -1.063   -1.542
 LCK           CB     C    CH2       0.000     -1.938    0.844   -1.238
 LCK           HB     H    H         0.000     -2.395    0.894   -2.229
 LCK           HBA    H    H         0.000     -1.666    1.850   -0.913
 LCK           CG     C    CH2       0.000     -2.932    0.236   -0.246
 LCK           HG     H    H         0.000     -2.472    0.185    0.744
 LCK           HGA    H    H         0.000     -3.202   -0.770   -0.572
 LCK           CD     C    CH2       0.000     -4.187    1.109   -0.183
 LCK           HD     H    H         0.000     -4.644    1.160   -1.174
 LCK           HDA    H    H         0.000     -3.914    2.115    0.143
 LCK           CE     C    CH2       0.000     -5.181    0.502    0.809
 LCK           HE     H    H         0.000     -4.721    0.450    1.798
 LCK           HEA    H    H         0.000     -5.451   -0.504    0.481
 LCK           NZ     N    N         0.000     -6.383    1.338    0.869
 LCK           C2     C    C         0.000     -7.505    0.875    0.464
 LCK           C1     C    CH3       0.000     -8.764    1.682    0.648
 LCK           H1B    H    H         0.000     -8.530    2.715    0.623
 LCK           H1A    H    H         0.000     -9.446    1.457   -0.132
 LCK           H1     H    H         0.000     -9.205    1.443    1.581
 LCK           C3     C    CH2       0.000     -7.566   -0.478   -0.199
 LCK           H3     H    H         0.000     -6.665   -0.631   -0.796
 LCK           H3A    H    H         0.000     -8.444   -0.525   -0.847
 LCK           C4     C    C         0.000     -7.660   -1.549    0.855
 LCK           O2     O    OC       -0.500     -7.675   -1.236    2.066
 LCK           O1     O    OC       -0.500     -7.723   -2.753    0.521
 LCK           C      C    C         0.000      0.244    0.499   -2.365
 LCK           OXT    O    OC       -0.500      0.033    0.228   -3.568
 LCK           O      O    OC       -0.500      1.223    1.209   -2.047
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
 LCK      N      n/a    CA     START
 LCK      HN1    N      .      .
 LCK      HN2    N      .      .
 LCK      CA     N      C      .
 LCK      HA     CA     .      .
 LCK      CB     CA     CG     .
 LCK      HB     CB     .      .
 LCK      HBA    CB     .      .
 LCK      CG     CB     CD     .
 LCK      HG     CG     .      .
 LCK      HGA    CG     .      .
 LCK      CD     CG     CE     .
 LCK      HD     CD     .      .
 LCK      HDA    CD     .      .
 LCK      CE     CD     NZ     .
 LCK      HE     CE     .      .
 LCK      HEA    CE     .      .
 LCK      NZ     CE     C2     .
 LCK      C2     NZ     C3     .
 LCK      C1     C2     H1     .
 LCK      H1B    C1     .      .
 LCK      H1A    C1     .      .
 LCK      H1     C1     .      .
 LCK      C3     C2     C4     .
 LCK      H3     C3     .      .
 LCK      H3A    C3     .      .
 LCK      C4     C3     O1     .
 LCK      O2     C4     .      .
 LCK      O1     C4     .      .
 LCK      C      CA     .      END
 LCK      OXT    C      .      .
 LCK      O      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
 LCK      OXT    C         deloc       1.250    0.020
 LCK      O2     C4        deloc       1.250    0.020
 LCK      O1     C4        deloc       1.250    0.020
 LCK      C4     C3        single      1.510    0.020
 LCK      C3     C2        single      1.510    0.020
 LCK      H3     C3        single      1.092    0.020
 LCK      H3A    C3        single      1.092    0.020
 LCK      C1     C2        single      1.500    0.020
 LCK      C2     NZ        double      1.260    0.020
 LCK      H1     C1        single      1.059    0.020
 LCK      H1A    C1        single      1.059    0.020
 LCK      H1B    C1        single      1.059    0.020
 LCK      NZ     CE        single      1.455    0.020
 LCK      CE     CD        single      1.524    0.020
 LCK      HE     CE        single      1.092    0.020
 LCK      HEA    CE        single      1.092    0.020
 LCK      CD     CG        single      1.524    0.020
 LCK      HD     CD        single      1.092    0.020
 LCK      HDA    CD        single      1.092    0.020
 LCK      CG     CB        single      1.524    0.020
 LCK      HG     CG        single      1.092    0.020
 LCK      HGA    CG        single      1.092    0.020
 LCK      CB     CA        single      1.524    0.020
 LCK      HB     CB        single      1.092    0.020
 LCK      HBA    CB        single      1.092    0.020
 LCK      CA     N         single      1.450    0.020
 LCK      C      CA        single      1.500    0.020
 LCK      HA     CA        single      1.099    0.020
 LCK      O      C         deloc       1.250    0.020
 LCK      HN1    N         single      1.010    0.020
 LCK      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
 LCK      HN1    N      HN2     120.000    3.000
 LCK      HN1    N      CA      120.000    3.000
 LCK      HN2    N      CA      120.000    3.000
 LCK      N      CA     HA      109.470    3.000
 LCK      N      CA     CB      109.470    3.000
 LCK      N      CA     C       109.470    3.000
 LCK      HA     CA     CB      108.340    3.000
 LCK      HA     CA     C       108.810    3.000
 LCK      CB     CA     C       109.470    3.000
 LCK      CA     CB     HB      109.470    3.000
 LCK      CA     CB     HBA     109.470    3.000
 LCK      CA     CB     CG      111.000    3.000
 LCK      HB     CB     HBA     107.900    3.000
 LCK      HB     CB     CG      109.470    3.000
 LCK      HBA    CB     CG      109.470    3.000
 LCK      CB     CG     HG      109.470    3.000
 LCK      CB     CG     HGA     109.470    3.000
 LCK      CB     CG     CD      111.000    3.000
 LCK      HG     CG     HGA     107.900    3.000
 LCK      HG     CG     CD      109.470    3.000
 LCK      HGA    CG     CD      109.470    3.000
 LCK      CG     CD     HD      109.470    3.000
 LCK      CG     CD     HDA     109.470    3.000
 LCK      CG     CD     CE      111.000    3.000
 LCK      HD     CD     HDA     107.900    3.000
 LCK      HD     CD     CE      109.470    3.000
 LCK      HDA    CD     CE      109.470    3.000
 LCK      CD     CE     HE      109.470    3.000
 LCK      CD     CE     HEA     109.470    3.000
 LCK      CD     CE     NZ      105.000    3.000
 LCK      HE     CE     HEA     107.900    3.000
 LCK      HE     CE     NZ      109.470    3.000
 LCK      HEA    CE     NZ      109.470    3.000
 LCK      CE     NZ     C2      127.000    3.000
 LCK      NZ     C2     C1      116.500    3.000
 LCK      NZ     C2     C3      116.500    3.000
 LCK      C1     C2     C3      120.000    3.000
 LCK      C2     C1     H1B     109.470    3.000
 LCK      C2     C1     H1A     109.470    3.000
 LCK      C2     C1     H1      109.470    3.000
 LCK      H1B    C1     H1A     109.470    3.000
 LCK      H1B    C1     H1      109.470    3.000
 LCK      H1A    C1     H1      109.470    3.000
 LCK      C2     C3     H3      109.470    3.000
 LCK      C2     C3     H3A     109.470    3.000
 LCK      C2     C3     C4      109.470    3.000
 LCK      H3     C3     H3A     107.900    3.000
 LCK      H3     C3     C4      109.470    3.000
 LCK      H3A    C3     C4      109.470    3.000
 LCK      C3     C4     O2      118.500    3.000
 LCK      C3     C4     O1      118.500    3.000
 LCK      O2     C4     O1      123.000    3.000
 LCK      CA     C      OXT     118.500    3.000
 LCK      CA     C      O       118.500    3.000
 LCK      OXT    C      O       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
 LCK      var_1    HN2    N      CA     C        175.000   20.000   1
 LCK      var_2    N      CA     CB     CG       -64.994   20.000   3
 LCK      var_3    CA     CB     CG     CD       179.966   20.000   3
 LCK      var_4    CB     CG     CD     CE       179.966   20.000   3
 LCK      var_5    CG     CD     CE     NZ       179.987   20.000   3
 LCK      var_6    CD     CE     NZ     C2       114.720   20.000   1
 LCK      CONST_1  CE     NZ     C2     C3         0.000    0.000   0
 LCK      var_7    NZ     C2     C1     H1       -90.018   20.000   1
 LCK      var_8    NZ     C2     C3     C4        84.649   20.000   3
 LCK      var_9    C2     C3     C4     O1       179.967   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
 LCK      chir_01  CA     CB     N      C         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
 LCK      plan-1    C4        0.020
 LCK      plan-1    O2        0.020
 LCK      plan-1    O1        0.020
 LCK      plan-1    C3        0.020
 LCK      plan-2    C2        0.020
 LCK      plan-2    C3        0.020
 LCK      plan-2    C1        0.020
 LCK      plan-2    NZ        0.020
 LCK      plan-2    CE        0.020
 LCK      plan-3    N         0.020
 LCK      plan-3    CA        0.020
 LCK      plan-3    HN1       0.020
 LCK      plan-3    HN2       0.020
 LCK      plan-4    C         0.020
 LCK      plan-4    OXT       0.020
 LCK      plan-4    CA        0.020
 LCK      plan-4    O         0.020
# ------------------------------------------------------
