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
ALJ      ALJ 'CYCLO-(L-ARGININE-L-PROLINE) INHIBIT' non-polymer        37  18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ALJ
#
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
 ALJ           OP     O    O         0.000      0.000    0.000    0.000
 ALJ           CP     C    C         0.000     -1.071    0.280    0.497
 ALJ           CAP    C    CH1       0.000     -1.165    0.574    1.973
 ALJ           HAP    H    H         0.000     -1.039    1.647    2.177
 ALJ           CBP    C    CH2       0.000     -0.123   -0.272    2.742
 ALJ           HBP1   H    H         0.000      0.843    0.226    2.849
 ALJ           HBP2   H    H         0.000      0.026   -1.266    2.314
 ALJ           CGP    C    CH2       0.000     -0.797   -0.403    4.135
 ALJ           HGP1   H    H         0.000     -0.624    0.470    4.767
 ALJ           HGP2   H    H         0.000     -0.487   -1.304    4.667
 ALJ           CDP    C    CH2       0.000     -2.299   -0.499    3.787
 ALJ           HDP2   H    H         0.000     -2.895    0.060    4.512
 ALJ           HDP1   H    H         0.000     -2.623   -1.542    3.778
 ALJ           NP     N    N         0.000     -2.479    0.086    2.444
 ALJ           N      N    NH1       0.000     -2.179    0.329   -0.266
 ALJ           H      H    H         0.000     -2.110    0.106   -1.249
 ALJ           CA     C    CH1       0.000     -3.479    0.699    0.292
 ALJ           HA     H    H         0.000     -3.571    1.794    0.309
 ALJ           C      C    C         0.000     -3.601    0.162    1.700
 ALJ           O      O    O         0.000     -4.670   -0.202    2.139
 ALJ           CB     C    CH2       0.000     -4.591    0.108   -0.576
 ALJ           HBC1   H    H         0.000     -5.562    0.384   -0.160
 ALJ           HBC2   H    H         0.000     -4.499   -0.980   -0.592
 ALJ           CG     C    CH2       0.000     -4.471    0.653   -2.000
 ALJ           HGC1   H    H         0.000     -3.499    0.376   -2.414
 ALJ           HGC2   H    H         0.000     -4.561    1.741   -1.982
 ALJ           CD     C    CH2       0.000     -5.583    0.062   -2.868
 ALJ           HDC1   H    H         0.000     -6.554    0.339   -2.452
 ALJ           HDC2   H    H         0.000     -5.492   -1.026   -2.885
 ALJ           NE     N    N         0.000     -5.468    0.584   -4.232
 ALJ           CZ     C    C         0.000     -5.226   -0.226   -5.222
 ALJ           NH2    N    NH2       0.000     -5.205   -1.584   -5.008
 ALJ           HH22   H    H         0.000     -5.377   -1.968   -4.081
 ALJ           HH21   H    H         0.000     -5.017   -2.230   -5.773
 ALJ           NH1    N    NH2       0.000     -4.989    0.275   -6.480
 ALJ           HH12   H    H         0.000     -5.000    1.278   -6.652
 ALJ           HH11   H    H         0.000     -4.799   -0.349   -7.262
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
 ALJ      OP     n/a    CP     START
 ALJ      CP     OP     N      .
 ALJ      CAP    CP     NP     .
 ALJ      HAP    CAP    .      .
 ALJ      CBP    CAP    CGP    .
 ALJ      HBP1   CBP    .      .
 ALJ      HBP2   CBP    .      .
 ALJ      CGP    CBP    CDP    .
 ALJ      HGP1   CGP    .      .
 ALJ      HGP2   CGP    .      .
 ALJ      CDP    CGP    HDP1   .
 ALJ      HDP2   CDP    .      .
 ALJ      HDP1   CDP    .      .
 ALJ      NP     CAP    .      .
 ALJ      N      CP     CA     .
 ALJ      H      N      .      .
 ALJ      CA     N      CB     .
 ALJ      HA     CA     .      .
 ALJ      C      CA     O      .
 ALJ      O      C      .      .
 ALJ      CB     CA     CG     .
 ALJ      HBC1   CB     .      .
 ALJ      HBC2   CB     .      .
 ALJ      CG     CB     CD     .
 ALJ      HGC1   CG     .      .
 ALJ      HGC2   CG     .      .
 ALJ      CD     CG     NE     .
 ALJ      HDC1   CD     .      .
 ALJ      HDC2   CD     .      .
 ALJ      NE     CD     CZ     .
 ALJ      CZ     NE     NH1    .
 ALJ      NH2    CZ     HH21   .
 ALJ      HH22   NH2    .      .
 ALJ      HH21   NH2    .      .
 ALJ      NH1    CZ     HH11   .
 ALJ      HH12   NH1    .      .
 ALJ      HH11   NH1    .      END
 ALJ      C      NP     .    ADD
 ALJ      NP     CDP    .    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
 ALJ      O      C         double      1.220    0.020
 ALJ      C      NP        single      1.330    0.020
 ALJ      C      CA        single      1.500    0.020
 ALJ      NP     CDP       single      1.455    0.020
 ALJ      NP     CAP       single      1.455    0.020
 ALJ      CDP    CGP       single      1.524    0.020
 ALJ      HDP1   CDP       single      1.092    0.020
 ALJ      HDP2   CDP       single      1.092    0.020
 ALJ      CGP    CBP       single      1.524    0.020
 ALJ      HGP1   CGP       single      1.092    0.020
 ALJ      HGP2   CGP       single      1.092    0.020
 ALJ      CBP    CAP       single      1.524    0.020
 ALJ      HBP1   CBP       single      1.092    0.020
 ALJ      HBP2   CBP       single      1.092    0.020
 ALJ      CAP    CP        single      1.500    0.020
 ALJ      HAP    CAP       single      1.099    0.020
 ALJ      CP     OP        double      1.220    0.020
 ALJ      N      CP        single      1.330    0.020
 ALJ      CA     N         single      1.450    0.020
 ALJ      H      N         single      1.010    0.020
 ALJ      CB     CA        single      1.524    0.020
 ALJ      HA     CA        single      1.099    0.020
 ALJ      CG     CB        single      1.524    0.020
 ALJ      HBC1   CB        single      1.092    0.020
 ALJ      HBC2   CB        single      1.092    0.020
 ALJ      CD     CG        single      1.524    0.020
 ALJ      HGC1   CG        single      1.092    0.020
 ALJ      HGC2   CG        single      1.092    0.020
 ALJ      NE     CD        single      1.455    0.020
 ALJ      HDC1   CD        single      1.092    0.020
 ALJ      HDC2   CD        single      1.092    0.020
 ALJ      CZ     NE        double      1.260    0.020
 ALJ      NH1    CZ        single      1.332    0.020
 ALJ      NH2    CZ        single      1.332    0.020
 ALJ      HH11   NH1       single      1.010    0.020
 ALJ      HH12   NH1       single      1.010    0.020
 ALJ      HH21   NH2       single      1.010    0.020
 ALJ      HH22   NH2       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
 ALJ      OP     CP     CAP     120.500    3.000
 ALJ      OP     CP     N       123.000    3.000
 ALJ      CAP    CP     N       116.500    3.000
 ALJ      CP     CAP    HAP     108.810    3.000
 ALJ      CP     CAP    CBP     109.470    3.000
 ALJ      CP     CAP    NP      111.600    3.000
 ALJ      HAP    CAP    CBP     108.340    3.000
 ALJ      HAP    CAP    NP      109.470    3.000
 ALJ      CBP    CAP    NP      105.000    3.000
 ALJ      CAP    CBP    HBP1    109.470    3.000
 ALJ      CAP    CBP    HBP2    109.470    3.000
 ALJ      CAP    CBP    CGP     111.000    3.000
 ALJ      HBP1   CBP    HBP2    107.900    3.000
 ALJ      HBP1   CBP    CGP     109.470    3.000
 ALJ      HBP2   CBP    CGP     109.470    3.000
 ALJ      CBP    CGP    HGP1    109.470    3.000
 ALJ      CBP    CGP    HGP2    109.470    3.000
 ALJ      CBP    CGP    CDP     111.000    3.000
 ALJ      HGP1   CGP    HGP2    107.900    3.000
 ALJ      HGP1   CGP    CDP     109.470    3.000
 ALJ      HGP2   CGP    CDP     109.470    3.000
 ALJ      CGP    CDP    HDP2    109.470    3.000
 ALJ      CGP    CDP    HDP1    109.470    3.000
 ALJ      CGP    CDP    NP      105.000    3.000
 ALJ      HDP2   CDP    HDP1    107.900    3.000
 ALJ      HDP2   CDP    NP      109.470    3.000
 ALJ      HDP1   CDP    NP      109.470    3.000
 ALJ      CAP    NP     C       121.000    3.000
 ALJ      CAP    NP     CDP     112.000    3.000
 ALJ      C      NP     CDP     127.000    3.000
 ALJ      CP     N      H       120.000    3.000
 ALJ      CP     N      CA      121.500    3.000
 ALJ      H      N      CA      118.500    3.000
 ALJ      N      CA     HA      108.550    3.000
 ALJ      N      CA     C       111.600    3.000
 ALJ      N      CA     CB      110.000    3.000
 ALJ      HA     CA     C       108.810    3.000
 ALJ      HA     CA     CB      108.340    3.000
 ALJ      C      CA     CB      109.470    3.000
 ALJ      CA     C      O       120.500    3.000
 ALJ      CA     C      NP      116.500    3.000
 ALJ      O      C      NP      123.000    3.000
 ALJ      CA     CB     HBC1    109.470    3.000
 ALJ      CA     CB     HBC2    109.470    3.000
 ALJ      CA     CB     CG      111.000    3.000
 ALJ      HBC1   CB     HBC2    107.900    3.000
 ALJ      HBC1   CB     CG      109.470    3.000
 ALJ      HBC2   CB     CG      109.470    3.000
 ALJ      CB     CG     HGC1    109.470    3.000
 ALJ      CB     CG     HGC2    109.470    3.000
 ALJ      CB     CG     CD      111.000    3.000
 ALJ      HGC1   CG     HGC2    107.900    3.000
 ALJ      HGC1   CG     CD      109.470    3.000
 ALJ      HGC2   CG     CD      109.470    3.000
 ALJ      CG     CD     HDC1    109.470    3.000
 ALJ      CG     CD     HDC2    109.470    3.000
 ALJ      CG     CD     NE      105.000    3.000
 ALJ      HDC1   CD     HDC2    107.900    3.000
 ALJ      HDC1   CD     NE      109.470    3.000
 ALJ      HDC2   CD     NE      109.470    3.000
 ALJ      CD     NE     CZ      127.000    3.000
 ALJ      NE     CZ     NH2     120.000    3.000
 ALJ      NE     CZ     NH1     120.000    3.000
 ALJ      NH2    CZ     NH1     120.000    3.000
 ALJ      CZ     NH2    HH22    120.000    3.000
 ALJ      CZ     NH2    HH21    120.000    3.000
 ALJ      HH22   NH2    HH21    120.000    3.000
 ALJ      CZ     NH1    HH12    120.000    3.000
 ALJ      CZ     NH1    HH11    120.000    3.000
 ALJ      HH12   NH1    HH11    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
 ALJ      var_1    OP     CP     CAP    NP      -150.000   20.000   3
 ALJ      var_2    CP     CAP    CBP    CGP     -150.000   20.000   3
 ALJ      var_3    CAP    CBP    CGP    CDP       30.000   20.000   3
 ALJ      var_4    CBP    CGP    CDP    NP       -30.000   20.000   3
 ALJ      var_5    CP     CAP    NP     C        -30.000   20.000   3
 ALJ      var_6    CAP    NP     CDP    CGP        0.000   20.000   1
 ALJ      CONST_1  OP     CP     N      CA       180.000    0.000   0
 ALJ      var_7    CP     N      CA     CB      -150.000   20.000   3
 ALJ      var_8    N      CA     C      O       -150.000   20.000   3
 ALJ      CONST_2  CA     C      NP     CAP        0.000    0.000   0
 ALJ      var_9    N      CA     CB     CG       -59.897   20.000   3
 ALJ      var_10   CA     CB     CG     CD      -179.969   20.000   3
 ALJ      var_11   CB     CG     CD     NE       179.991   20.000   3
 ALJ      var_12   CG     CD     NE     CZ       116.921   20.000   1
 ALJ      CONST_3  CD     NE     CZ     NH1      180.000    0.000   0
 ALJ      CONST_4  NE     CZ     NH2    HH21     180.000    0.000   0
 ALJ      CONST_5  NE     CZ     NH1    HH11     180.000    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
 ALJ      chir_01  CAP    NP     CBP    CP        negativ
 ALJ      chir_02  CA     C      N      CB        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
 ALJ      plan-1    C         0.020
 ALJ      plan-1    O         0.020
 ALJ      plan-1    NP        0.020
 ALJ      plan-1    CA        0.020
 ALJ      plan-2    NP        0.020
 ALJ      plan-2    C         0.020
 ALJ      plan-2    CDP       0.020
 ALJ      plan-2    CAP       0.020
 ALJ      plan-3    CP        0.020
 ALJ      plan-3    CAP       0.020
 ALJ      plan-3    OP        0.020
 ALJ      plan-3    N         0.020
 ALJ      plan-3    H         0.020
 ALJ      plan-4    N         0.020
 ALJ      plan-4    CP        0.020
 ALJ      plan-4    CA        0.020
 ALJ      plan-4    H         0.020
 ALJ      plan-5    NE        0.020
 ALJ      plan-5    CD        0.020
 ALJ      plan-5    CZ        0.020
 ALJ      plan-5    NH1       0.020
 ALJ      plan-5    NH2       0.020
 ALJ      plan-5    HH12      0.020
 ALJ      plan-5    HH11      0.020
 ALJ      plan-5    HH22      0.020
 ALJ      plan-5    HH21      0.020
 ALJ      plan-6    NH1       0.020
 ALJ      plan-6    CZ        0.020
 ALJ      plan-6    HH11      0.020
 ALJ      plan-6    HH12      0.020
 ALJ      plan-7    NH2       0.020
 ALJ      plan-7    CZ        0.020
 ALJ      plan-7    HH21      0.020
 ALJ      plan-7    HH22      0.020
# ------------------------------------------------------
