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
MIK      MIK 'METHYL ISONICOTINIMIDATE LYSINE     ' non-polymer        35  18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MIK
#
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
 MIK           OXT    O    OC       -0.500      0.000    0.000    0.000
 MIK           C      C    C         0.000     -0.502    0.687    0.917
 MIK           O      O    OC       -0.500     -0.730    1.912    0.809
 MIK           CA     C    CH1       0.000     -0.758   -0.170    2.141
 MIK           HA     H    H         0.000      0.197   -0.612    2.458
 MIK           N      N    NH2       0.000     -1.239    0.698    3.214
 MIK           H2     H    H         0.000     -2.138    0.524    3.646
 MIK           H1     H    H         0.000     -0.676    1.478    3.530
 MIK           CB     C    CH2       0.000     -1.745   -1.310    1.853
 MIK           HBC1   H    H         0.000     -1.815   -1.907    2.765
 MIK           HBC2   H    H         0.000     -1.306   -1.915    1.057
 MIK           CG     C    CH2       0.000     -3.148   -0.849    1.433
 MIK           HGC1   H    H         0.000     -3.065   -0.283    0.503
 MIK           HGC2   H    H         0.000     -3.552   -0.203    2.215
 MIK           CD     C    CH2       0.000     -4.082   -2.045    1.223
 MIK           HDC1   H    H         0.000     -4.124   -2.606    2.160
 MIK           HDC2   H    H         0.000     -3.650   -2.675    0.443
 MIK           CE     C    CH2       0.000     -5.489   -1.624    0.818
 MIK           HEC1   H    H         0.000     -6.099   -2.515    0.656
 MIK           HEC2   H    H         0.000     -5.439   -1.046   -0.107
 MIK           NZ     N    N         0.000     -6.089   -0.806    1.874
 MIK           CI1    C    C         0.000     -7.297   -0.393    1.723
 MIK           NI1    N    NH2       0.000     -8.088   -0.660    0.623
 MIK           HN1    H    H         0.000     -9.040   -0.303    0.564
 MIK           HI1    H    H         0.000     -7.734   -1.219   -0.153
 MIK           CI2    C    CR6       0.000     -7.920    0.445    2.781
 MIK           CI6    C    CR16      0.000     -9.279    0.376    2.970
 MIK           HI6    H    H         0.000     -9.904   -0.272    2.368
 MIK           CI5    C    CR16      0.000     -9.812    1.175    3.969
 MIK           HI5    H    H         0.000    -10.881    1.138    4.134
 MIK           NI2    N    NRD6      0.000     -9.077    2.000    4.749
 MIK           CI4    C    CR16      0.000     -7.746    2.022    4.514
 MIK           HI4    H    H         0.000     -7.133    2.674    5.124
 MIK           CI3    C    CR16      0.000     -7.118    1.262    3.541
 MIK           HI3    H    H         0.000     -6.047    1.310    3.386
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
 MIK      OXT    n/a    C      START
 MIK      C      OXT    CA     .
 MIK      O      C      .      .
 MIK      CA     C      CB     .
 MIK      HA     CA     .      .
 MIK      N      CA     H1     .
 MIK      H2     N      .      .
 MIK      H1     N      .      .
 MIK      CB     CA     CG     .
 MIK      HBC1   CB     .      .
 MIK      HBC2   CB     .      .
 MIK      CG     CB     CD     .
 MIK      HGC1   CG     .      .
 MIK      HGC2   CG     .      .
 MIK      CD     CG     CE     .
 MIK      HDC1   CD     .      .
 MIK      HDC2   CD     .      .
 MIK      CE     CD     NZ     .
 MIK      HEC1   CE     .      .
 MIK      HEC2   CE     .      .
 MIK      NZ     CE     CI1    .
 MIK      CI1    NZ     CI2    .
 MIK      NI1    CI1    HI1    .
 MIK      HN1    NI1    .      .
 MIK      HI1    NI1    .      .
 MIK      CI2    CI1    CI6    .
 MIK      CI6    CI2    CI5    .
 MIK      HI6    CI6    .      .
 MIK      CI5    CI6    NI2    .
 MIK      HI5    CI5    .      .
 MIK      NI2    CI5    CI4    .
 MIK      CI4    NI2    CI3    .
 MIK      HI4    CI4    .      .
 MIK      CI3    CI4    HI3    .
 MIK      HI3    CI3    .      END
 MIK      CI2    CI3    .    ADD
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
 MIK      N      CA        single      1.450    0.020
 MIK      H1     N         single      1.010    0.020
 MIK      H2     N         single      1.010    0.020
 MIK      CA     C         single      1.500    0.020
 MIK      CB     CA        single      1.524    0.020
 MIK      HA     CA        single      1.099    0.020
 MIK      O      C         deloc       1.250    0.020
 MIK      C      OXT       deloc       1.250    0.020
 MIK      CG     CB        single      1.524    0.020
 MIK      HBC1   CB        single      1.092    0.020
 MIK      HBC2   CB        single      1.092    0.020
 MIK      CD     CG        single      1.524    0.020
 MIK      HGC1   CG        single      1.092    0.020
 MIK      HGC2   CG        single      1.092    0.020
 MIK      CE     CD        single      1.524    0.020
 MIK      HDC1   CD        single      1.092    0.020
 MIK      HDC2   CD        single      1.092    0.020
 MIK      NZ     CE        single      1.455    0.020
 MIK      HEC1   CE        single      1.092    0.020
 MIK      HEC2   CE        single      1.092    0.020
 MIK      CI1    NZ        double      1.260    0.020
 MIK      CI2    CI1       single      1.500    0.020
 MIK      NI1    CI1       single      1.332    0.020
 MIK      CI2    CI3       double      1.390    0.020
 MIK      CI6    CI2       single      1.390    0.020
 MIK      HI1    NI1       single      1.010    0.020
 MIK      CI3    CI4       single      1.390    0.020
 MIK      HI3    CI3       single      1.083    0.020
 MIK      CI4    NI2       double      1.337    0.020
 MIK      HI4    CI4       single      1.083    0.020
 MIK      NI2    CI5       single      1.337    0.020
 MIK      CI5    CI6       double      1.390    0.020
 MIK      HI5    CI5       single      1.083    0.020
 MIK      HI6    CI6       single      1.083    0.020
 MIK      HN1    NI1       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
 MIK      OXT    C      O       123.000    3.000
 MIK      OXT    C      CA      118.500    3.000
 MIK      O      C      CA      118.500    3.000
 MIK      C      CA     HA      108.810    3.000
 MIK      C      CA     N       109.470    3.000
 MIK      C      CA     CB      109.470    3.000
 MIK      HA     CA     N       109.470    3.000
 MIK      HA     CA     CB      108.340    3.000
 MIK      N      CA     CB      109.470    3.000
 MIK      CA     N      H2      120.000    3.000
 MIK      CA     N      H1      120.000    3.000
 MIK      H2     N      H1      120.000    3.000
 MIK      CA     CB     HBC1    109.470    3.000
 MIK      CA     CB     HBC2    109.470    3.000
 MIK      CA     CB     CG      111.000    3.000
 MIK      HBC1   CB     HBC2    107.900    3.000
 MIK      HBC1   CB     CG      109.470    3.000
 MIK      HBC2   CB     CG      109.470    3.000
 MIK      CB     CG     HGC1    109.470    3.000
 MIK      CB     CG     HGC2    109.470    3.000
 MIK      CB     CG     CD      111.000    3.000
 MIK      HGC1   CG     HGC2    107.900    3.000
 MIK      HGC1   CG     CD      109.470    3.000
 MIK      HGC2   CG     CD      109.470    3.000
 MIK      CG     CD     HDC1    109.470    3.000
 MIK      CG     CD     HDC2    109.470    3.000
 MIK      CG     CD     CE      111.000    3.000
 MIK      HDC1   CD     HDC2    107.900    3.000
 MIK      HDC1   CD     CE      109.470    3.000
 MIK      HDC2   CD     CE      109.470    3.000
 MIK      CD     CE     HEC1    109.470    3.000
 MIK      CD     CE     HEC2    109.470    3.000
 MIK      CD     CE     NZ      105.000    3.000
 MIK      HEC1   CE     HEC2    107.900    3.000
 MIK      HEC1   CE     NZ      109.470    3.000
 MIK      HEC2   CE     NZ      109.470    3.000
 MIK      CE     NZ     CI1     127.000    3.000
 MIK      NZ     CI1    NI1     120.000    3.000
 MIK      NZ     CI1    CI2     120.000    3.000
 MIK      NI1    CI1    CI2     120.000    3.000
 MIK      CI1    NI1    HN1     120.000    3.000
 MIK      CI1    NI1    HI1     120.000    3.000
 MIK      HN1    NI1    HI1     120.000    3.000
 MIK      CI1    CI2    CI6     120.000    3.000
 MIK      CI1    CI2    CI3     120.000    3.000
 MIK      CI6    CI2    CI3     120.000    3.000
 MIK      CI2    CI6    HI6     120.000    3.000
 MIK      CI2    CI6    CI5     120.000    3.000
 MIK      HI6    CI6    CI5     120.000    3.000
 MIK      CI6    CI5    HI5     120.000    3.000
 MIK      CI6    CI5    NI2     120.000    3.000
 MIK      HI5    CI5    NI2     120.000    3.000
 MIK      CI5    NI2    CI4     120.000    3.000
 MIK      NI2    CI4    HI4     120.000    3.000
 MIK      NI2    CI4    CI3     120.000    3.000
 MIK      HI4    CI4    CI3     120.000    3.000
 MIK      CI4    CI3    HI3     120.000    3.000
 MIK      CI4    CI3    CI2     120.000    3.000
 MIK      HI3    CI3    CI2     120.000    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
 MIK      var_1    OXT    C      CA     CB       -61.087   20.000   3
 MIK      var_2    C      CA     N      H1       -58.021   20.000   1
 MIK      var_3    C      CA     CB     CG       -62.208   20.000   3
 MIK      var_4    CA     CB     CG     CD      -177.593   20.000   3
 MIK      var_5    CB     CG     CD     CE       179.439   20.000   3
 MIK      var_6    CG     CD     CE     NZ       -61.369   20.000   3
 MIK      var_7    CD     CE     NZ     CI1     -177.808   20.000   1
 MIK      CONST_1  CE     NZ     CI1    CI2      180.000    0.000   0
 MIK      CONST_2  NZ     CI1    NI1    HI1        0.000    0.000   0
 MIK      var_8    NZ     CI1    CI2    CI6     -149.971   20.000   1
 MIK      CONST_3  CI1    CI2    CI3    CI4      180.000    0.000   0
 MIK      CONST_4  CI1    CI2    CI6    CI5      180.000    0.000   0
 MIK      CONST_5  CI2    CI6    CI5    NI2        0.000    0.000   0
 MIK      CONST_6  CI6    CI5    NI2    CI4        0.000    0.000   0
 MIK      CONST_7  CI5    NI2    CI4    CI3        0.000    0.000   0
 MIK      CONST_8  NI2    CI4    CI3    CI2        0.000    0.000   0
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
 MIK      chir_01  CA     N      C      CB        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
 MIK      plan-1    N         0.020
 MIK      plan-1    CA        0.020
 MIK      plan-1    H1        0.020
 MIK      plan-1    H2        0.020
 MIK      plan-2    C         0.020
 MIK      plan-2    CA        0.020
 MIK      plan-2    O         0.020
 MIK      plan-2    OXT       0.020
 MIK      plan-3    NZ        0.020
 MIK      plan-3    CE        0.020
 MIK      plan-3    CI1       0.020
 MIK      plan-3    CI2       0.020
 MIK      plan-3    NI1       0.020
 MIK      plan-3    HN1       0.020
 MIK      plan-3    HI1       0.020
 MIK      plan-4    CI2       0.020
 MIK      plan-4    CI1       0.020
 MIK      plan-4    CI3       0.020
 MIK      plan-4    CI6       0.020
 MIK      plan-4    CI4       0.020
 MIK      plan-4    NI2       0.020
 MIK      plan-4    CI5       0.020
 MIK      plan-4    HI3       0.020
 MIK      plan-4    HI4       0.020
 MIK      plan-4    HI5       0.020
 MIK      plan-4    HI6       0.020
 MIK      plan-5    NI1       0.020
 MIK      plan-5    CI1       0.020
 MIK      plan-5    HI1       0.020
 MIK      plan-5    HN1       0.020
# ------------------------------------------------------
