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
KAI      KAI '3-(CARBOXYMETHYL)-4-ISOPROPENYLPROLI' non-polymer        28  15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_KAI
#
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
 KAI           OXT    O    OC       -0.500      0.000    0.000    0.000
 KAI           C      C    C         0.000     -0.819   -0.942   -0.084
 KAI           O      O    OC       -0.500     -0.521   -2.070    0.369
 KAI           CA     C    CH1       0.000     -2.162   -0.719   -0.729
 KAI           HA     H    H         0.000     -2.050   -0.080   -1.616
 KAI           N      N    NH1       0.000     -2.758   -2.017   -1.114
 KAI           HN1    H    H         0.000     -2.271   -2.835   -1.451
 KAI           CB     C    CH1       0.000     -3.123   -0.059    0.276
 KAI           HB     H    H         0.000     -2.627    0.075    1.248
 KAI           CB1    C    CH2       0.000     -3.612    1.287   -0.262
 KAI           HB11   H    H         0.000     -4.389    1.680    0.396
 KAI           HB12   H    H         0.000     -4.021    1.150   -1.265
 KAI           CG1    C    C         0.000     -2.459    2.256   -0.316
 KAI           OD2    O    OC       -0.500     -1.320    1.892    0.052
 KAI           OD1    O    OC       -0.500     -2.640    3.423   -0.728
 KAI           CG     C    CH1       0.000     -4.307   -1.046    0.408
 KAI           HG     H    H         0.000     -4.176   -1.695    1.286
 KAI           CD     C    CH2       0.000     -4.220   -1.869   -0.901
 KAI           HD2    H    H         0.000     -4.662   -1.347   -1.752
 KAI           HD1    H    H         0.000     -4.677   -2.856   -0.804
 KAI           CG2    C    C         0.000     -5.615   -0.301    0.486
 KAI           CD2    C    CH3       0.000     -6.085    0.263    1.802
 KAI           HD23   H    H         0.000     -5.251    0.595    2.364
 KAI           HD22   H    H         0.000     -6.738    1.078    1.626
 KAI           HD21   H    H         0.000     -6.599   -0.488    2.346
 KAI           CD1    C    C2        0.000     -6.343   -0.144   -0.591
 KAI           HD12   H    H         0.000     -5.962   -0.461   -1.545
 KAI           HD11   H    H         0.000     -7.319    0.301   -0.516
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
 KAI      OXT    n/a    C      START
 KAI      C      OXT    CA     .
 KAI      O      C      .      .
 KAI      CA     C      CB     .
 KAI      HA     CA     .      .
 KAI      N      CA     HN1    .
 KAI      HN1    N      .      .
 KAI      CB     CA     CG     .
 KAI      HB     CB     .      .
 KAI      CB1    CB     CG1    .
 KAI      HB11   CB1    .      .
 KAI      HB12   CB1    .      .
 KAI      CG1    CB1    OD1    .
 KAI      OD2    CG1    .      .
 KAI      OD1    CG1    .      .
 KAI      CG     CB     CG2    .
 KAI      HG     CG     .      .
 KAI      CD     CG     HD1    .
 KAI      HD2    CD     .      .
 KAI      HD1    CD     .      .
 KAI      CG2    CG     CD1    .
 KAI      CD2    CG2    HD21   .
 KAI      HD23   CD2    .      .
 KAI      HD22   CD2    .      .
 KAI      HD21   CD2    .      .
 KAI      CD1    CG2    HD11   .
 KAI      HD12   CD1    .      .
 KAI      HD11   CD1    .      END
 KAI      N      CD     .    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
 KAI      N      CD        single      1.450    0.020
 KAI      N      CA        single      1.450    0.020
 KAI      HN1    N         single      1.010    0.020
 KAI      CD     CG        single      1.524    0.020
 KAI      HD1    CD        single      1.092    0.020
 KAI      HD2    CD        single      1.092    0.020
 KAI      CD1    CG2       double      1.320    0.020
 KAI      HD11   CD1       single      1.077    0.020
 KAI      HD12   CD1       single      1.077    0.020
 KAI      CD2    CG2       single      1.500    0.020
 KAI      HD21   CD2       single      1.059    0.020
 KAI      HD22   CD2       single      1.059    0.020
 KAI      HD23   CD2       single      1.059    0.020
 KAI      CB     CA        single      1.524    0.020
 KAI      CA     C         single      1.500    0.020
 KAI      HA     CA        single      1.099    0.020
 KAI      CB1    CB        single      1.524    0.020
 KAI      CG     CB        single      1.524    0.020
 KAI      HB     CB        single      1.099    0.020
 KAI      CG1    CB1       single      1.510    0.020
 KAI      HB11   CB1       single      1.092    0.020
 KAI      HB12   CB1       single      1.092    0.020
 KAI      CG2    CG        single      1.500    0.020
 KAI      HG     CG        single      1.099    0.020
 KAI      OD1    CG1       deloc       1.250    0.020
 KAI      OD2    CG1       deloc       1.250    0.020
 KAI      O      C         deloc       1.250    0.020
 KAI      C      OXT       deloc       1.250    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
 KAI      OXT    C      O       123.000    3.000
 KAI      OXT    C      CA      118.500    3.000
 KAI      O      C      CA      118.500    3.000
 KAI      C      CA     HA      108.810    3.000
 KAI      C      CA     N       111.600    3.000
 KAI      C      CA     CB      109.470    3.000
 KAI      HA     CA     N       108.550    3.000
 KAI      HA     CA     CB      108.340    3.000
 KAI      N      CA     CB      110.000    3.000
 KAI      CA     N      HN1     118.500    3.000
 KAI      CA     N      CD      120.000    3.000
 KAI      HN1    N      CD      118.500    3.000
 KAI      CA     CB     HB      108.340    3.000
 KAI      CA     CB     CB1     111.000    3.000
 KAI      CA     CB     CG      111.000    3.000
 KAI      HB     CB     CB1     108.340    3.000
 KAI      HB     CB     CG      108.340    3.000
 KAI      CB1    CB     CG      111.000    3.000
 KAI      CB     CB1    HB11    109.470    3.000
 KAI      CB     CB1    HB12    109.470    3.000
 KAI      CB     CB1    CG1     109.470    3.000
 KAI      HB11   CB1    HB12    107.900    3.000
 KAI      HB11   CB1    CG1     109.470    3.000
 KAI      HB12   CB1    CG1     109.470    3.000
 KAI      CB1    CG1    OD2     118.500    3.000
 KAI      CB1    CG1    OD1     118.500    3.000
 KAI      OD2    CG1    OD1     123.000    3.000
 KAI      CB     CG     HG      108.340    3.000
 KAI      CB     CG     CD      111.000    3.000
 KAI      CB     CG     CG2     109.470    3.000
 KAI      HG     CG     CD      108.340    3.000
 KAI      HG     CG     CG2     108.810    3.000
 KAI      CD     CG     CG2     109.470    3.000
 KAI      CG     CD     HD2     109.470    3.000
 KAI      CG     CD     HD1     109.470    3.000
 KAI      CG     CD     N       110.000    3.000
 KAI      HD2    CD     HD1     107.900    3.000
 KAI      HD2    CD     N       109.470    3.000
 KAI      HD1    CD     N       109.470    3.000
 KAI      CG     CG2    CD2     120.000    3.000
 KAI      CG     CG2    CD1     120.000    3.000
 KAI      CD2    CG2    CD1     120.000    3.000
 KAI      CG2    CD2    HD23    109.470    3.000
 KAI      CG2    CD2    HD22    109.470    3.000
 KAI      CG2    CD2    HD21    109.470    3.000
 KAI      HD23   CD2    HD22    109.470    3.000
 KAI      HD23   CD2    HD21    109.470    3.000
 KAI      HD22   CD2    HD21    109.470    3.000
 KAI      CG2    CD1    HD12    120.000    3.000
 KAI      CG2    CD1    HD11    120.000    3.000
 KAI      HD12   CD1    HD11    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
 KAI      var_1    OXT    C      CA     CB       -80.920   20.000   3
 KAI      var_2    C      CA     N      CD       150.000   20.000   3
 KAI      var_3    CA     N      CD     CG       -30.000   20.000   3
 KAI      var_4    C      CA     CB     CG      -120.000   20.000   3
 KAI      var_5    CA     CB     CB1    CG1      -67.273   20.000   3
 KAI      var_6    CB     CB1    CG1    OD1     -179.956   20.000   3
 KAI      var_7    CA     CB     CG     CG2     -150.000   20.000   3
 KAI      var_8    CB     CG     CD     N         30.000   20.000   3
 KAI      var_9    CB     CG     CG2    CD1       97.243   20.000   3
 KAI      var_10   CG     CG2    CD2    HD21     -85.065   20.000   1
 KAI      CONST_1  CG     CG2    CD1    HD11     173.978    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
 KAI      chir_01  CA     N      CB     C         negativ
 KAI      chir_02  CB     CA     CB1    CG        negativ
 KAI      chir_03  CG     CD     CB     CG2       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
 KAI      plan-1    N         0.020
 KAI      plan-1    CD        0.020
 KAI      plan-1    CA        0.020
 KAI      plan-1    HN1       0.020
 KAI      plan-2    CD1       0.020
 KAI      plan-2    CG2       0.020
 KAI      plan-2    HD11      0.020
 KAI      plan-2    HD12      0.020
 KAI      plan-2    CD2       0.020
 KAI      plan-2    CG        0.020
 KAI      plan-3    CG1       0.020
 KAI      plan-3    CB1       0.020
 KAI      plan-3    OD1       0.020
 KAI      plan-3    OD2       0.020
 KAI      plan-4    C         0.020
 KAI      plan-4    CA        0.020
 KAI      plan-4    O         0.020
 KAI      plan-4    OXT       0.020
# ------------------------------------------------------
