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
IAM      IAM '4-[(ISOPROPYLAMINO)METHYL]PHENYLALAN' peptide            36  17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IAM
#
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
 IAM           N      N    NH2       0.000      0.000    0.000    0.000
 IAM           HN1    H    H         0.000      0.200   -0.942    0.300
 IAM           HN2    H    H         0.000     -0.848    0.204   -0.506
 IAM           CA     C    CH1       0.000      0.931    1.059    0.295
 IAM           HA     H    H         0.000      1.354    1.418   -0.654
 IAM           CB     C    CH2       0.000      0.228    2.238    0.980
 IAM           HB     H    H         0.000      0.119    1.989    2.038
 IAM           HB1    H    H         0.000     -0.761    2.342    0.528
 IAM           CG     C    CR6       0.000      0.986    3.537    0.843
 IAM           CD2    C    CR16      0.000      0.730    4.361   -0.242
 IAM           HD2    H    H         0.000     -0.006    4.075   -0.983
 IAM           CE2    C    CR16      0.000      1.429    5.560   -0.370
 IAM           HE2    H    H         0.000      1.238    6.211   -1.214
 IAM           CZ     C    CR6       0.000      2.375    5.921    0.590
 IAM           CE1    C    CR16      0.000      2.622    5.082    1.676
 IAM           HE1    H    H         0.000      3.357    5.361    2.421
 IAM           CD1    C    CR16      0.000      1.922    3.882    1.803
 IAM           HD1    H    H         0.000      2.108    3.227    2.645
 IAM           CT     C    CH2       0.000      3.125    7.203    0.453
 IAM           HT1    H    H         0.000      3.356    7.568    1.456
 IAM           HT2    H    H         0.000      2.476    7.921   -0.053
 IAM           NH     N    NH1       0.000      4.346    7.047   -0.295
 IAM           HNH    H    H         0.000      4.662    6.173   -0.691
 IAM           CI     C    CH1       0.000      5.072    8.311   -0.409
 IAM           HI     H    H         0.000      5.283    8.695    0.599
 IAM           CK2    C    CH3       0.000      6.389    8.060   -1.130
 IAM           HK23   H    H         0.000      6.193    7.689   -2.102
 IAM           HK22   H    H         0.000      6.930    8.967   -1.200
 IAM           HK21   H    H         0.000      6.957    7.350   -0.588
 IAM           CK1    C    CH3       0.000      4.206    9.318   -1.152
 IAM           HK13   H    H         0.000      3.997    8.955   -2.124
 IAM           HK12   H    H         0.000      3.299    9.459   -0.625
 IAM           HK11   H    H         0.000      4.721   10.241   -1.222
 IAM           C      C    C         0.000      2.074    0.558    1.166
 IAM           O      O    OC       -0.500      1.926   -0.319    2.045
 IAM           OXT    O    OC       -0.500      3.183    1.088    0.931
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
 IAM      N      n/a    CA     START
 IAM      HN1    N      .      .
 IAM      HN2    N      .      .
 IAM      CA     N      C      .
 IAM      HA     CA     .      .
 IAM      CB     CA     CG     .
 IAM      HB     CB     .      .
 IAM      HB1    CB     .      .
 IAM      CG     CB     CD2    .
 IAM      CD2    CG     CE2    .
 IAM      HD2    CD2    .      .
 IAM      CE2    CD2    CZ     .
 IAM      HE2    CE2    .      .
 IAM      CZ     CE2    CT     .
 IAM      CE1    CZ     CD1    .
 IAM      HE1    CE1    .      .
 IAM      CD1    CE1    HD1    .
 IAM      HD1    CD1    .      .
 IAM      CT     CZ     NH     .
 IAM      HT1    CT     .      .
 IAM      HT2    CT     .      .
 IAM      NH     CT     CI     .
 IAM      HNH    NH     .      .
 IAM      CI     NH     CK1    .
 IAM      HI     CI     .      .
 IAM      CK2    CI     HK21   .
 IAM      HK23   CK2    .      .
 IAM      HK22   CK2    .      .
 IAM      HK21   CK2    .      .
 IAM      CK1    CI     HK11   .
 IAM      HK13   CK1    .      .
 IAM      HK12   CK1    .      .
 IAM      HK11   CK1    .      .
 IAM      C      CA     .      END
 IAM      O      C      .      .
 IAM      OXT    C      .      .
 IAM      CG     CD1    .    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
 IAM      CA     N         single      1.450    0.020
 IAM      CB     CA        single      1.524    0.020
 IAM      C      CA        single      1.500    0.020
 IAM      HA     CA        single      1.099    0.020
 IAM      CG     CB        single      1.511    0.020
 IAM      HB     CB        single      1.092    0.020
 IAM      HB1    CB        single      1.092    0.020
 IAM      CG     CD1       double      1.390    0.020
 IAM      CD2    CG        single      1.390    0.020
 IAM      CD1    CE1       single      1.390    0.020
 IAM      HD1    CD1       single      1.083    0.020
 IAM      CE1    CZ        double      1.390    0.020
 IAM      HE1    CE1       single      1.083    0.020
 IAM      CZ     CE2       single      1.390    0.020
 IAM      CT     CZ        single      1.511    0.020
 IAM      CE2    CD2       double      1.390    0.020
 IAM      HE2    CE2       single      1.083    0.020
 IAM      HD2    CD2       single      1.083    0.020
 IAM      NH     CT        single      1.450    0.020
 IAM      HT1    CT        single      1.092    0.020
 IAM      HT2    CT        single      1.092    0.020
 IAM      CI     NH        single      1.450    0.020
 IAM      CK1    CI        single      1.524    0.020
 IAM      CK2    CI        single      1.524    0.020
 IAM      HI     CI        single      1.099    0.020
 IAM      HK11   CK1       single      1.059    0.020
 IAM      HK12   CK1       single      1.059    0.020
 IAM      HK13   CK1       single      1.059    0.020
 IAM      HK21   CK2       single      1.059    0.020
 IAM      HK22   CK2       single      1.059    0.020
 IAM      HK23   CK2       single      1.059    0.020
 IAM      O      C         deloc       1.250    0.020
 IAM      OXT    C         deloc       1.250    0.020
 IAM      HN1    N         single      1.010    0.020
 IAM      HN2    N         single      1.010    0.020
 IAM      HNH    NH        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
 IAM      HN1    N      HN2     120.000    3.000
 IAM      HN1    N      CA      120.000    3.000
 IAM      HN2    N      CA      120.000    3.000
 IAM      N      CA     HA      109.470    3.000
 IAM      N      CA     CB      109.470    3.000
 IAM      N      CA     C       109.470    3.000
 IAM      HA     CA     CB      108.340    3.000
 IAM      HA     CA     C       108.810    3.000
 IAM      CB     CA     C       109.470    3.000
 IAM      CA     CB     HB      109.470    3.000
 IAM      CA     CB     HB1     109.470    3.000
 IAM      CA     CB     CG      109.470    3.000
 IAM      HB     CB     HB1     107.900    3.000
 IAM      HB     CB     CG      109.470    3.000
 IAM      HB1    CB     CG      109.470    3.000
 IAM      CB     CG     CD2     120.000    3.000
 IAM      CB     CG     CD1     120.000    3.000
 IAM      CD2    CG     CD1     120.000    3.000
 IAM      CG     CD2    HD2     120.000    3.000
 IAM      CG     CD2    CE2     120.000    3.000
 IAM      HD2    CD2    CE2     120.000    3.000
 IAM      CD2    CE2    HE2     120.000    3.000
 IAM      CD2    CE2    CZ      120.000    3.000
 IAM      HE2    CE2    CZ      120.000    3.000
 IAM      CE2    CZ     CE1     120.000    3.000
 IAM      CE2    CZ     CT      120.000    3.000
 IAM      CE1    CZ     CT      120.000    3.000
 IAM      CZ     CE1    HE1     120.000    3.000
 IAM      CZ     CE1    CD1     120.000    3.000
 IAM      HE1    CE1    CD1     120.000    3.000
 IAM      CE1    CD1    HD1     120.000    3.000
 IAM      CE1    CD1    CG      120.000    3.000
 IAM      HD1    CD1    CG      120.000    3.000
 IAM      CZ     CT     HT1     109.470    3.000
 IAM      CZ     CT     HT2     109.470    3.000
 IAM      CZ     CT     NH      109.500    3.000
 IAM      HT1    CT     HT2     107.900    3.000
 IAM      HT1    CT     NH      109.470    3.000
 IAM      HT2    CT     NH      109.470    3.000
 IAM      CT     NH     HNH     118.500    3.000
 IAM      CT     NH     CI      120.000    3.000
 IAM      HNH    NH     CI      118.500    3.000
 IAM      NH     CI     HI      108.550    3.000
 IAM      NH     CI     CK2     110.000    3.000
 IAM      NH     CI     CK1     110.000    3.000
 IAM      HI     CI     CK2     108.340    3.000
 IAM      HI     CI     CK1     108.340    3.000
 IAM      CK2    CI     CK1     111.000    3.000
 IAM      CI     CK2    HK23    109.470    3.000
 IAM      CI     CK2    HK22    109.470    3.000
 IAM      CI     CK2    HK21    109.470    3.000
 IAM      HK23   CK2    HK22    109.470    3.000
 IAM      HK23   CK2    HK21    109.470    3.000
 IAM      HK22   CK2    HK21    109.470    3.000
 IAM      CI     CK1    HK13    109.470    3.000
 IAM      CI     CK1    HK12    109.470    3.000
 IAM      CI     CK1    HK11    109.470    3.000
 IAM      HK13   CK1    HK12    109.470    3.000
 IAM      HK13   CK1    HK11    109.470    3.000
 IAM      HK12   CK1    HK11    109.470    3.000
 IAM      CA     C      O       118.500    3.000
 IAM      CA     C      OXT     118.500    3.000
 IAM      O      C      OXT     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
 IAM      var_1    HN2    N      CA     C        175.000   20.000   1
 IAM      var_2    N      CA     CB     CG      -158.204   20.000   3
 IAM      var_3    CA     CB     CG     CD2       90.023   20.000   2
 IAM      CONST_1  CB     CG     CD1    CE1      180.000    0.000   0
 IAM      CONST_2  CB     CG     CD2    CE2      180.000    0.000   0
 IAM      CONST_3  CG     CD2    CE2    CZ         0.000    0.000   0
 IAM      CONST_4  CD2    CE2    CZ     CT       180.000    0.000   0
 IAM      CONST_5  CE2    CZ     CE1    CD1        0.000    0.000   0
 IAM      CONST_6  CZ     CE1    CD1    CG         0.000    0.000   0
 IAM      var_4    CE2    CZ     CT     NH       -89.950   20.000   2
 IAM      var_5    CZ     CT     NH     CI      -179.524   20.000   3
 IAM      var_6    CT     NH     CI     CK1      -61.347   20.000   3
 IAM      var_7    NH     CI     CK2    HK21     -58.881   20.000   3
 IAM      var_8    NH     CI     CK1    HK11     179.030   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
 IAM      chir_01  CA     N      CB     C         negativ
 IAM      chir_02  CI     NH     CK1    CK2       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
 IAM      plan-1    N         0.020
 IAM      plan-1    CA        0.020
 IAM      plan-1    HN1       0.020
 IAM      plan-1    HN2       0.020
 IAM      plan-2    CG        0.020
 IAM      plan-2    CB        0.020
 IAM      plan-2    CD1       0.020
 IAM      plan-2    CD2       0.020
 IAM      plan-2    CE1       0.020
 IAM      plan-2    CZ        0.020
 IAM      plan-2    CE2       0.020
 IAM      plan-2    HD1       0.020
 IAM      plan-2    HE1       0.020
 IAM      plan-2    CT        0.020
 IAM      plan-2    HE2       0.020
 IAM      plan-2    HD2       0.020
 IAM      plan-3    NH        0.020
 IAM      plan-3    CT        0.020
 IAM      plan-3    CI        0.020
 IAM      plan-3    HNH       0.020
 IAM      plan-4    C         0.020
 IAM      plan-4    CA        0.020
 IAM      plan-4    O         0.020
 IAM      plan-4    OXT       0.020
# ------------------------------------------------------
