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
KAP      KAP '7-KETO-8-AMINOPELARGONIC ACID       ' non-polymer        29  13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_KAP
#
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
 KAP           O      O    O         0.000      0.000    0.000    0.000
 KAP           CZ     C    C         0.000     -0.054    0.315   -1.164
 KAP           CH     C    CH1       0.000      1.214    0.620   -1.921
 KAP           HH     H    H         0.000      1.003    1.359   -2.707
 KAP           N      N    NH2       0.000      2.218    1.162   -0.996
 KAP           H2     H    H         0.000      2.601    2.089   -1.143
 KAP           H1     H    H         0.000      2.534    0.613   -0.206
 KAP           CS     C    CH3       0.000      1.747   -0.664   -2.558
 KAP           HS1    H    H         0.000      1.951   -1.377   -1.801
 KAP           HS2    H    H         0.000      1.023   -1.055   -3.225
 KAP           HS3    H    H         0.000      2.638   -0.451   -3.091
 KAP           CE     C    CH2       0.000     -1.387    0.406   -1.859
 KAP           HE2    H    H         0.000     -1.407   -0.290   -2.700
 KAP           HE1    H    H         0.000     -1.537    1.423   -2.227
 KAP           CD     C    CH2       0.000     -2.502    0.050   -0.875
 KAP           HD2    H    H         0.000     -2.480    0.747   -0.034
 KAP           HD1    H    H         0.000     -2.350   -0.967   -0.507
 KAP           CG     C    CH2       0.000     -3.855    0.142   -1.580
 KAP           HG2    H    H         0.000     -3.875   -0.555   -2.420
 KAP           HG1    H    H         0.000     -4.004    1.159   -1.950
 KAP           CB     C    CH2       0.000     -4.970   -0.212   -0.596
 KAP           HB2    H    H         0.000     -4.948    0.486    0.244
 KAP           HB1    H    H         0.000     -4.818   -1.229   -0.226
 KAP           CA     C    CH2       0.000     -6.323   -0.121   -1.302
 KAP           HA2    H    H         0.000     -6.342   -0.819   -2.142
 KAP           HA1    H    H         0.000     -6.472    0.896   -1.671
 KAP           C      C    C         0.000     -7.422   -0.471   -0.332
 KAP           OI1    O    OC       -0.500     -8.616   -0.459   -0.706
 KAP           OI2    O    OC       -0.500     -7.140   -0.775    0.848
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
 KAP      O      n/a    CZ     START
 KAP      CZ     O      CE     .
 KAP      CH     CZ     CS     .
 KAP      HH     CH     .      .
 KAP      N      CH     H1     .
 KAP      H2     N      .      .
 KAP      H1     N      .      .
 KAP      CS     CH     HS3    .
 KAP      HS1    CS     .      .
 KAP      HS2    CS     .      .
 KAP      HS3    CS     .      .
 KAP      CE     CZ     CD     .
 KAP      HE2    CE     .      .
 KAP      HE1    CE     .      .
 KAP      CD     CE     CG     .
 KAP      HD2    CD     .      .
 KAP      HD1    CD     .      .
 KAP      CG     CD     CB     .
 KAP      HG2    CG     .      .
 KAP      HG1    CG     .      .
 KAP      CB     CG     CA     .
 KAP      HB2    CB     .      .
 KAP      HB1    CB     .      .
 KAP      CA     CB     C      .
 KAP      HA2    CA     .      .
 KAP      HA1    CA     .      .
 KAP      C      CA     OI2    .
 KAP      OI1    C      .      .
 KAP      OI2    C      .      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
 KAP      C      CA        single      1.510    0.020
 KAP      CA     CB        single      1.524    0.020
 KAP      HA2    CA        single      1.092    0.020
 KAP      HA1    CA        single      1.092    0.020
 KAP      OI1    C         deloc       1.250    0.020
 KAP      OI2    C         deloc       1.250    0.020
 KAP      CB     CG        single      1.524    0.020
 KAP      HB2    CB        single      1.092    0.020
 KAP      HB1    CB        single      1.092    0.020
 KAP      CG     CD        single      1.524    0.020
 KAP      HG2    CG        single      1.092    0.020
 KAP      HG1    CG        single      1.092    0.020
 KAP      CD     CE        single      1.524    0.020
 KAP      HD2    CD        single      1.092    0.020
 KAP      HD1    CD        single      1.092    0.020
 KAP      CE     CZ        single      1.510    0.020
 KAP      HE2    CE        single      1.092    0.020
 KAP      HE1    CE        single      1.092    0.020
 KAP      CH     CZ        single      1.500    0.020
 KAP      CZ     O         double      1.220    0.020
 KAP      CS     CH        single      1.524    0.020
 KAP      N      CH        single      1.450    0.020
 KAP      HH     CH        single      1.099    0.020
 KAP      HS3    CS        single      1.059    0.020
 KAP      HS2    CS        single      1.059    0.020
 KAP      HS1    CS        single      1.059    0.020
 KAP      H1     N         single      1.010    0.020
 KAP      H2     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
 KAP      O      CZ     CH      120.500    3.000
 KAP      O      CZ     CE      120.500    3.000
 KAP      CH     CZ     CE      120.000    3.000
 KAP      CZ     CH     HH      108.810    3.000
 KAP      CZ     CH     N       109.470    3.000
 KAP      CZ     CH     CS      109.470    3.000
 KAP      HH     CH     N       109.470    3.000
 KAP      HH     CH     CS      108.340    3.000
 KAP      N      CH     CS      109.470    3.000
 KAP      CH     N      H2      120.000    3.000
 KAP      CH     N      H1      120.000    3.000
 KAP      H2     N      H1      120.000    3.000
 KAP      CH     CS     HS1     109.470    3.000
 KAP      CH     CS     HS2     109.470    3.000
 KAP      CH     CS     HS3     109.470    3.000
 KAP      HS1    CS     HS2     109.470    3.000
 KAP      HS1    CS     HS3     109.470    3.000
 KAP      HS2    CS     HS3     109.470    3.000
 KAP      CZ     CE     HE2     109.470    3.000
 KAP      CZ     CE     HE1     109.470    3.000
 KAP      CZ     CE     CD      109.470    3.000
 KAP      HE2    CE     HE1     107.900    3.000
 KAP      HE2    CE     CD      109.470    3.000
 KAP      HE1    CE     CD      109.470    3.000
 KAP      CE     CD     HD2     109.470    3.000
 KAP      CE     CD     HD1     109.470    3.000
 KAP      CE     CD     CG      111.000    3.000
 KAP      HD2    CD     HD1     107.900    3.000
 KAP      HD2    CD     CG      109.470    3.000
 KAP      HD1    CD     CG      109.470    3.000
 KAP      CD     CG     HG2     109.470    3.000
 KAP      CD     CG     HG1     109.470    3.000
 KAP      CD     CG     CB      111.000    3.000
 KAP      HG2    CG     HG1     107.900    3.000
 KAP      HG2    CG     CB      109.470    3.000
 KAP      HG1    CG     CB      109.470    3.000
 KAP      CG     CB     HB2     109.470    3.000
 KAP      CG     CB     HB1     109.470    3.000
 KAP      CG     CB     CA      111.000    3.000
 KAP      HB2    CB     HB1     107.900    3.000
 KAP      HB2    CB     CA      109.470    3.000
 KAP      HB1    CB     CA      109.470    3.000
 KAP      CB     CA     HA2     109.470    3.000
 KAP      CB     CA     HA1     109.470    3.000
 KAP      CB     CA     C       109.470    3.000
 KAP      HA2    CA     HA1     107.900    3.000
 KAP      HA2    CA     C       109.470    3.000
 KAP      HA1    CA     C       109.470    3.000
 KAP      CA     C      OI1     118.500    3.000
 KAP      CA     C      OI2     118.500    3.000
 KAP      OI1    C      OI2     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
 KAP      var_1    O      CZ     CH     CS        90.061   20.000   3
 KAP      var_2    CZ     CH     N      H1        60.003   20.000   1
 KAP      var_3    CZ     CH     CS     HS3      179.972   20.000   3
 KAP      var_4    O      CZ     CE     CD        -0.093   20.000   3
 KAP      var_5    CZ     CE     CD     CG      -179.992   20.000   3
 KAP      var_6    CE     CD     CG     CB      -179.923   20.000   3
 KAP      var_7    CD     CG     CB     CA      -179.962   20.000   3
 KAP      var_8    CG     CB     CA     C        179.965   20.000   3
 KAP      var_9    CB     CA     C      OI2       -0.057   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
 KAP      chir_01  CH     CZ     CS     N         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
 KAP      plan-1    C         0.020
 KAP      plan-1    CA        0.020
 KAP      plan-1    OI1       0.020
 KAP      plan-1    OI2       0.020
 KAP      plan-2    CZ        0.020
 KAP      plan-2    CE        0.020
 KAP      plan-2    CH        0.020
 KAP      plan-2    O         0.020
 KAP      plan-3    N         0.020
 KAP      plan-3    CH        0.020
 KAP      plan-3    H1        0.020
 KAP      plan-3    H2        0.020
# ------------------------------------------------------
