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
APM      APM 'M-AMIDINOPHENYL-3-ALANINE           ' peptide            27  15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_APM
#
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
 APM           N      N    NH2       0.000      0.000    0.000    0.000
 APM           HN1    H    H         0.000      0.955   -0.058    0.334
 APM           HN2    H    H         0.000     -0.178    0.326   -0.942
 APM           CA     C    CH1       0.000     -1.115   -0.385    0.873
 APM           HA     H    H         0.000     -1.733    0.498    1.088
 APM           CB     C    CH2       0.000     -1.967   -1.446    0.176
 APM           HB2    H    H         0.000     -2.796   -1.732    0.828
 APM           HB3    H    H         0.000     -1.354   -2.324   -0.036
 APM           CG     C    CR6       0.000     -2.509   -0.887   -1.113
 APM           CD2    C    CR16      0.000     -1.786   -1.028   -2.284
 APM           HD2    H    H         0.000     -0.833   -1.541   -2.271
 APM           CE2    C    CR16      0.000     -2.278   -0.517   -3.473
 APM           HE2    H    H         0.000     -1.707   -0.631   -4.387
 APM           CZ     C    CR16      0.000     -3.492    0.137   -3.496
 APM           HZ     H    H         0.000     -3.877    0.535   -4.427
 APM           CE1    C    CR6       0.000     -4.225    0.283   -2.318
 APM           CD1    C    CR16      0.000     -3.727   -0.239   -1.126
 APM           HD1    H    H         0.000     -4.296   -0.137   -0.210
 APM           CF     C    C         0.000     -5.529    0.984   -2.337
 APM           NG2    N    NH2       0.000     -6.020    1.494   -3.518
 APM           HG22   H    H         0.000     -5.496    1.397   -4.387
 APM           HG21   H    H         0.000     -6.916    1.979   -3.546
 APM           NG1    N    N         0.000     -6.211    1.119   -1.236
 APM           HNG1   H    H         0.000     -7.059    1.572   -1.235
 APM           C      C    C         0.000     -0.573   -0.944    2.164
 APM           O      O    OC       -0.500      0.530   -1.535    2.175
 APM           OXT    O    OC       -0.500     -1.225   -0.816    3.224
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
 APM      N      n/a    CA     START
 APM      HN1    N      .      .
 APM      HN2    N      .      .
 APM      CA     N      C      .
 APM      HA     CA     .      .
 APM      CB     CA     CG     .
 APM      HB2    CB     .      .
 APM      HB3    CB     .      .
 APM      CG     CB     CD2    .
 APM      CD2    CG     CE2    .
 APM      HD2    CD2    .      .
 APM      CE2    CD2    CZ     .
 APM      HE2    CE2    .      .
 APM      CZ     CE2    CE1    .
 APM      HZ     CZ     .      .
 APM      CE1    CZ     CF     .
 APM      CD1    CE1    HD1    .
 APM      HD1    CD1    .      .
 APM      CF     CE1    NG1    .
 APM      NG2    CF     HG21   .
 APM      HG22   NG2    .      .
 APM      HG21   NG2    .      .
 APM      NG1    CF     HNG1   .
 APM      HNG1   NG1    .      .
 APM      C      CA     .      END
 APM      O      C      .      .
 APM      OXT    C      .      .
 APM      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
 APM      CA     N         single      1.450    0.020
 APM      C      CA        single      1.500    0.020
 APM      CB     CA        single      1.524    0.020
 APM      HA     CA        single      1.099    0.020
 APM      O      C         deloc       1.250    0.020
 APM      OXT    C         deloc       1.250    0.020
 APM      CG     CB        single      1.511    0.020
 APM      HB2    CB        single      1.092    0.020
 APM      HB3    CB        single      1.092    0.020
 APM      CG     CD1       double      1.390    0.020
 APM      CD2    CG        single      1.390    0.020
 APM      CD1    CE1       single      1.390    0.020
 APM      HD1    CD1       single      1.083    0.020
 APM      CE2    CD2       double      1.390    0.020
 APM      HD2    CD2       single      1.083    0.020
 APM      CE1    CZ        double      1.390    0.020
 APM      CF     CE1       single      1.500    0.020
 APM      CZ     CE2       single      1.390    0.020
 APM      HE2    CE2       single      1.083    0.020
 APM      HZ     CZ        single      1.083    0.020
 APM      NG1    CF        double      1.260    0.020
 APM      NG2    CF        single      1.332    0.020
 APM      HN1    N         single      1.010    0.020
 APM      HN2    N         single      1.010    0.020
 APM      HNG1   NG1       single      0.954    0.020
 APM      HG21   NG2       single      1.010    0.020
 APM      HG22   NG2       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
 APM      HN1    N      HN2     120.000    3.000
 APM      HN1    N      CA      120.000    3.000
 APM      HN2    N      CA      120.000    3.000
 APM      N      CA     HA      109.470    3.000
 APM      N      CA     CB      109.470    3.000
 APM      N      CA     C       109.470    3.000
 APM      HA     CA     CB      108.340    3.000
 APM      HA     CA     C       108.810    3.000
 APM      CB     CA     C       109.470    3.000
 APM      CA     CB     HB2     109.470    3.000
 APM      CA     CB     HB3     109.470    3.000
 APM      CA     CB     CG      109.470    3.000
 APM      HB2    CB     HB3     107.900    3.000
 APM      HB2    CB     CG      109.470    3.000
 APM      HB3    CB     CG      109.470    3.000
 APM      CB     CG     CD2     120.000    3.000
 APM      CB     CG     CD1     120.000    3.000
 APM      CD2    CG     CD1     120.000    3.000
 APM      CG     CD2    HD2     120.000    3.000
 APM      CG     CD2    CE2     120.000    3.000
 APM      HD2    CD2    CE2     120.000    3.000
 APM      CD2    CE2    HE2     120.000    3.000
 APM      CD2    CE2    CZ      120.000    3.000
 APM      HE2    CE2    CZ      120.000    3.000
 APM      CE2    CZ     HZ      120.000    3.000
 APM      CE2    CZ     CE1     120.000    3.000
 APM      HZ     CZ     CE1     120.000    3.000
 APM      CZ     CE1    CD1     120.000    3.000
 APM      CZ     CE1    CF      120.000    3.000
 APM      CD1    CE1    CF      120.000    3.000
 APM      CE1    CD1    HD1     120.000    3.000
 APM      CE1    CD1    CG      120.000    3.000
 APM      HD1    CD1    CG      120.000    3.000
 APM      CE1    CF     NG2     120.000    3.000
 APM      CE1    CF     NG1     120.000    3.000
 APM      NG2    CF     NG1     120.000    3.000
 APM      CF     NG2    HG22    120.000    3.000
 APM      CF     NG2    HG21    120.000    3.000
 APM      HG22   NG2    HG21    120.000    3.000
 APM      CF     NG1    HNG1    120.000    3.000
 APM      CA     C      O       118.500    3.000
 APM      CA     C      OXT     118.500    3.000
 APM      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
 APM      var_1    HN2    N      CA     C        175.000   20.000   1
 APM      var_2    N      CA     CB     CG       -59.949   20.000   3
 APM      var_3    CA     CB     CG     CD2       89.952   20.000   2
 APM      CONST_1  CB     CG     CD1    CE1      180.000    0.000   0
 APM      CONST_2  CB     CG     CD2    CE2      180.000    0.000   0
 APM      CONST_3  CG     CD2    CE2    CZ         0.000    0.000   0
 APM      CONST_4  CD2    CE2    CZ     CE1        0.000    0.000   0
 APM      CONST_5  CE2    CZ     CE1    CF       180.000    0.000   0
 APM      CONST_6  CZ     CE1    CD1    CG         0.000    0.000   0
 APM      var_4    CZ     CE1    CF     NG1      179.998   20.000   1
 APM      CONST_7  CE1    CF     NG2    HG21     180.000    0.000   0
 APM      CONST_8  CE1    CF     NG1    HNG1     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
 APM      chir_01  CA     N      C      CB        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
 APM      plan-1    N         0.020
 APM      plan-1    CA        0.020
 APM      plan-1    HN1       0.020
 APM      plan-1    HN2       0.020
 APM      plan-2    C         0.020
 APM      plan-2    CA        0.020
 APM      plan-2    O         0.020
 APM      plan-2    OXT       0.020
 APM      plan-3    CG        0.020
 APM      plan-3    CB        0.020
 APM      plan-3    CD1       0.020
 APM      plan-3    CD2       0.020
 APM      plan-3    CE1       0.020
 APM      plan-3    CE2       0.020
 APM      plan-3    CZ        0.020
 APM      plan-3    HD1       0.020
 APM      plan-3    HD2       0.020
 APM      plan-3    CF        0.020
 APM      plan-3    HE2       0.020
 APM      plan-3    HZ        0.020
 APM      plan-4    CF        0.020
 APM      plan-4    CE1       0.020
 APM      plan-4    NG1       0.020
 APM      plan-4    NG2       0.020
 APM      plan-4    HNG1      0.020
 APM      plan-4    HG22      0.020
 APM      plan-4    HG21      0.020
 APM      plan-5    NG2       0.020
 APM      plan-5    CF        0.020
 APM      plan-5    HG21      0.020
 APM      plan-5    HG22      0.020
# ------------------------------------------------------
