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
KPI      KPI '(2S)-2-amino-6-[(1-hydroxy-1-oxo-pro' peptide            29  15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_KPI
#
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
 KPI           N      N    NH2       0.000      0.000    0.000    0.000
 KPI           HN1    H    H         0.000      0.882   -0.032    0.497
 KPI           HN2    H    H         0.000     -0.226   -0.736   -0.659
 KPI           CA     C    CH1       0.000     -0.942    1.102    0.232
 KPI           HA     H    H         0.000     -1.049    1.693   -0.688
 KPI           CB     C    CH2       0.000     -2.305    0.533    0.633
 KPI           HB     H    H         0.000     -2.979    1.351    0.893
 KPI           HBA    H    H         0.000     -2.184   -0.126    1.496
 KPI           CG     C    CH2       0.000     -2.890   -0.260   -0.537
 KPI           HG     H    H         0.000     -2.214   -1.078   -0.797
 KPI           HGA    H    H         0.000     -3.009    0.399   -1.400
 KPI           CD     C    CH2       0.000     -4.252   -0.830   -0.136
 KPI           HD     H    H         0.000     -4.926   -0.011    0.124
 KPI           HDA    H    H         0.000     -4.131   -1.488    0.727
 KPI           CE     C    CH2       0.000     -4.838   -1.623   -1.307
 KPI           HE     H    H         0.000     -4.163   -2.441   -1.566
 KPI           HEA    H    H         0.000     -4.957   -0.964   -2.169
 KPI           NZ     N    N         0.000     -6.142   -2.168   -0.923
 KPI           CX1    C    C         0.000     -7.204   -1.766   -1.515
 KPI           C1     C    CH3       0.000     -7.130   -0.631   -2.505
 KPI           H1B    H    H         0.000     -8.072   -0.150   -2.565
 KPI           H1A    H    H         0.000     -6.398    0.067   -2.191
 KPI           H1     H    H         0.000     -6.867   -1.010   -3.460
 KPI           CX2    C    C         0.000     -8.506   -2.415   -1.227
 KPI           O1     O    OC       -0.500     -8.566   -3.356   -0.406
 KPI           O2     O    OC       -0.500     -9.542   -2.021   -1.806
 KPI           C      C    C         0.000     -0.422    1.984    1.338
 KPI           OXT    O    OC       -0.500     -0.843    3.156    1.455
 KPI           O      O    OC       -0.500      0.431    1.543    2.140
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
 KPI      N      n/a    CA     START
 KPI      HN1    N      .      .
 KPI      HN2    N      .      .
 KPI      CA     N      C      .
 KPI      HA     CA     .      .
 KPI      CB     CA     CG     .
 KPI      HB     CB     .      .
 KPI      HBA    CB     .      .
 KPI      CG     CB     CD     .
 KPI      HG     CG     .      .
 KPI      HGA    CG     .      .
 KPI      CD     CG     CE     .
 KPI      HD     CD     .      .
 KPI      HDA    CD     .      .
 KPI      CE     CD     NZ     .
 KPI      HE     CE     .      .
 KPI      HEA    CE     .      .
 KPI      NZ     CE     CX1    .
 KPI      CX1    NZ     CX2    .
 KPI      C1     CX1    H1     .
 KPI      H1B    C1     .      .
 KPI      H1A    C1     .      .
 KPI      H1     C1     .      .
 KPI      CX2    CX1    O2     .
 KPI      O1     CX2    .      .
 KPI      O2     CX2    .      .
 KPI      C      CA     .      END
 KPI      OXT    C      .      .
 KPI      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
 KPI      OXT    C         deloc       1.250    0.020
 KPI      CA     N         single      1.450    0.020
 KPI      CB     CA        single      1.524    0.020
 KPI      C      CA        single      1.500    0.020
 KPI      CG     CB        single      1.524    0.020
 KPI      CD     CG        single      1.524    0.020
 KPI      CE     CD        single      1.524    0.020
 KPI      NZ     CE        single      1.455    0.020
 KPI      CX1    NZ        double      1.260    0.020
 KPI      C1     CX1       single      1.500    0.020
 KPI      CX2    CX1       single      1.460    0.020
 KPI      O1     CX2       deloc       1.250    0.020
 KPI      O2     CX2       deloc       1.250    0.020
 KPI      O      C         deloc       1.250    0.020
 KPI      HA     CA        single      1.099    0.020
 KPI      HB     CB        single      1.092    0.020
 KPI      HBA    CB        single      1.092    0.020
 KPI      HG     CG        single      1.092    0.020
 KPI      HGA    CG        single      1.092    0.020
 KPI      HD     CD        single      1.092    0.020
 KPI      HDA    CD        single      1.092    0.020
 KPI      HE     CE        single      1.092    0.020
 KPI      HEA    CE        single      1.092    0.020
 KPI      H1     C1        single      1.059    0.020
 KPI      H1A    C1        single      1.059    0.020
 KPI      H1B    C1        single      1.059    0.020
 KPI      HN1    N         single      1.010    0.020
 KPI      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
 KPI      HN1    N      HN2     120.000    3.000
 KPI      HN1    N      CA      120.000    3.000
 KPI      HN2    N      CA      120.000    3.000
 KPI      N      CA     HA      109.470    3.000
 KPI      N      CA     CB      109.470    3.000
 KPI      N      CA     C       109.470    3.000
 KPI      HA     CA     CB      108.340    3.000
 KPI      HA     CA     C       108.810    3.000
 KPI      CB     CA     C       109.470    3.000
 KPI      CA     CB     HB      109.470    3.000
 KPI      CA     CB     HBA     109.470    3.000
 KPI      CA     CB     CG      111.000    3.000
 KPI      HB     CB     HBA     107.900    3.000
 KPI      HB     CB     CG      109.470    3.000
 KPI      HBA    CB     CG      109.470    3.000
 KPI      CB     CG     HG      109.470    3.000
 KPI      CB     CG     HGA     109.470    3.000
 KPI      CB     CG     CD      111.000    3.000
 KPI      HG     CG     HGA     107.900    3.000
 KPI      HG     CG     CD      109.470    3.000
 KPI      HGA    CG     CD      109.470    3.000
 KPI      CG     CD     HD      109.470    3.000
 KPI      CG     CD     HDA     109.470    3.000
 KPI      CG     CD     CE      111.000    3.000
 KPI      HD     CD     HDA     107.900    3.000
 KPI      HD     CD     CE      109.470    3.000
 KPI      HDA    CD     CE      109.470    3.000
 KPI      CD     CE     HE      109.470    3.000
 KPI      CD     CE     HEA     109.470    3.000
 KPI      CD     CE     NZ      105.000    3.000
 KPI      HE     CE     HEA     107.900    3.000
 KPI      HE     CE     NZ      109.470    3.000
 KPI      HEA    CE     NZ      109.470    3.000
 KPI      CE     NZ     CX1     127.000    3.000
 KPI      NZ     CX1    C1      116.500    3.000
 KPI      NZ     CX1    CX2     116.500    3.000
 KPI      C1     CX1    CX2     120.000    3.000
 KPI      CX1    C1     H1B     109.470    3.000
 KPI      CX1    C1     H1A     109.470    3.000
 KPI      CX1    C1     H1      109.470    3.000
 KPI      H1B    C1     H1A     109.470    3.000
 KPI      H1B    C1     H1      109.470    3.000
 KPI      H1A    C1     H1      109.470    3.000
 KPI      CX1    CX2    O1      120.000    3.000
 KPI      CX1    CX2    O2      120.000    3.000
 KPI      O1     CX2    O2      123.000    3.000
 KPI      CA     C      OXT     118.500    3.000
 KPI      CA     C      O       118.500    3.000
 KPI      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
 KPI      var_1    HN2    N      CA     C        175.000   20.000   1
 KPI      var_2    N      CA     CB     CG       -65.025   20.000   3
 KPI      var_3    CA     CB     CG     CD       180.000   20.000   3
 KPI      var_4    CB     CG     CD     CE       179.995   20.000   3
 KPI      var_5    CG     CD     CE     NZ      -179.991   20.000   3
 KPI      var_6    CD     CE     NZ     CX1      114.739   20.000   1
 KPI      CONST_1  CE     NZ     CX1    CX2      180.000    0.000   0
 KPI      var_7    NZ     CX1    C1     H1        85.219   20.000   1
 KPI      var_8    NZ     CX1    CX2    O2       179.986   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
 KPI      chir_01  CA     N      CB     C         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
 KPI      plan-1    N         0.020
 KPI      plan-1    CA        0.020
 KPI      plan-1    HN1       0.020
 KPI      plan-1    HN2       0.020
 KPI      plan-2    NZ        0.020
 KPI      plan-2    CE        0.020
 KPI      plan-2    CX1       0.020
 KPI      plan-2    C1        0.020
 KPI      plan-2    CX2       0.020
 KPI      plan-3    CX2       0.020
 KPI      plan-3    CX1       0.020
 KPI      plan-3    O1        0.020
 KPI      plan-3    O2        0.020
 KPI      plan-4    C         0.020
 KPI      plan-4    OXT       0.020
 KPI      plan-4    CA        0.020
 KPI      plan-4    O         0.020
# ------------------------------------------------------
