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
APH      APH 'P-AMIDINOPHENYL-3-ALANINE           ' peptide            27  15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_APH
#
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
 APH           N      N    NH2       0.000      0.000    0.000    0.000
 APH           HN1    H    H         0.000      0.912    0.072    0.436
 APH           HN2    H    H         0.000     -0.211    0.574   -0.808
 APH           CA     C    CH1       0.000     -1.006   -0.927    0.535
 APH           HA     H    H         0.000     -1.347   -1.600   -0.265
 APH           CB     C    CH2       0.000     -2.197   -0.132    1.073
 APH           HB2    H    H         0.000     -1.845    0.598    1.805
 APH           HB3    H    H         0.000     -2.903   -0.814    1.551
 APH           CG     C    CR6       0.000     -2.879    0.583   -0.064
 APH           CD2    C    CR16      0.000     -2.482    1.864   -0.409
 APH           HD2    H    H         0.000     -1.682    2.348    0.138
 APH           CE2    C    CR16      0.000     -3.103    2.524   -1.449
 APH           HE2    H    H         0.000     -2.793    3.526   -1.717
 APH           CZ     C    CR6       0.000     -4.132    1.900   -2.153
 APH           CF     C    C         0.000     -4.802    2.603   -3.271
 APH           NG2    N    NH2       0.000     -4.406    3.876   -3.620
 APH           HG22   H    H         0.000     -3.654    4.345   -3.118
 APH           HG21   H    H         0.000     -4.858    4.371   -4.387
 APH           NG1    N    N         0.000     -5.766    2.019   -3.923
 APH           HNG1   H    H         0.000     -6.209    2.465   -4.651
 APH           CE1    C    CR16      0.000     -4.531    0.612   -1.796
 APH           HE1    H    H         0.000     -5.332    0.123   -2.337
 APH           CD1    C    CR16      0.000     -3.903   -0.038   -0.755
 APH           HD1    H    H         0.000     -4.212   -1.038   -0.478
 APH           C      C    C         0.000     -0.399   -1.739    1.649
 APH           O      O    OC       -0.500      0.632   -1.333    2.231
 APH           OXT    O    OC       -0.500     -0.925   -2.821    1.994
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
 APH      N      n/a    CA     START
 APH      HN1    N      .      .
 APH      HN2    N      .      .
 APH      CA     N      C      .
 APH      HA     CA     .      .
 APH      CB     CA     CG     .
 APH      HB2    CB     .      .
 APH      HB3    CB     .      .
 APH      CG     CB     CD2    .
 APH      CD2    CG     CE2    .
 APH      HD2    CD2    .      .
 APH      CE2    CD2    CZ     .
 APH      HE2    CE2    .      .
 APH      CZ     CE2    CE1    .
 APH      CF     CZ     NG1    .
 APH      NG2    CF     HG21   .
 APH      HG22   NG2    .      .
 APH      HG21   NG2    .      .
 APH      NG1    CF     HNG1   .
 APH      HNG1   NG1    .      .
 APH      CE1    CZ     CD1    .
 APH      HE1    CE1    .      .
 APH      CD1    CE1    HD1    .
 APH      HD1    CD1    .      .
 APH      C      CA     .      END
 APH      O      C      .      .
 APH      OXT    C      .      .
 APH      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
 APH      CA     N         single      1.450    0.020
 APH      C      CA        single      1.500    0.020
 APH      CB     CA        single      1.524    0.020
 APH      HA     CA        single      1.099    0.020
 APH      O      C         deloc       1.250    0.020
 APH      OXT    C         deloc       1.250    0.020
 APH      CG     CB        single      1.511    0.020
 APH      HB2    CB        single      1.092    0.020
 APH      HB3    CB        single      1.092    0.020
 APH      CG     CD1       double      1.390    0.020
 APH      CD2    CG        single      1.390    0.020
 APH      CD1    CE1       single      1.390    0.020
 APH      HD1    CD1       single      1.083    0.020
 APH      CE2    CD2       double      1.390    0.020
 APH      HD2    CD2       single      1.083    0.020
 APH      CE1    CZ        double      1.390    0.020
 APH      HE1    CE1       single      1.083    0.020
 APH      CZ     CE2       single      1.390    0.020
 APH      HE2    CE2       single      1.083    0.020
 APH      CF     CZ        single      1.500    0.020
 APH      NG1    CF        double      1.260    0.020
 APH      NG2    CF        single      1.332    0.020
 APH      HN1    N         single      1.010    0.020
 APH      HN2    N         single      1.010    0.020
 APH      HNG1   NG1       single      0.954    0.020
 APH      HG21   NG2       single      1.010    0.020
 APH      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
 APH      HN1    N      HN2     120.000    3.000
 APH      HN1    N      CA      120.000    3.000
 APH      HN2    N      CA      120.000    3.000
 APH      N      CA     HA      109.470    3.000
 APH      N      CA     CB      109.470    3.000
 APH      N      CA     C       109.470    3.000
 APH      HA     CA     CB      108.340    3.000
 APH      HA     CA     C       108.810    3.000
 APH      CB     CA     C       109.470    3.000
 APH      CA     CB     HB2     109.470    3.000
 APH      CA     CB     HB3     109.470    3.000
 APH      CA     CB     CG      109.470    3.000
 APH      HB2    CB     HB3     107.900    3.000
 APH      HB2    CB     CG      109.470    3.000
 APH      HB3    CB     CG      109.470    3.000
 APH      CB     CG     CD2     120.000    3.000
 APH      CB     CG     CD1     120.000    3.000
 APH      CD2    CG     CD1     120.000    3.000
 APH      CG     CD2    HD2     120.000    3.000
 APH      CG     CD2    CE2     120.000    3.000
 APH      HD2    CD2    CE2     120.000    3.000
 APH      CD2    CE2    HE2     120.000    3.000
 APH      CD2    CE2    CZ      120.000    3.000
 APH      HE2    CE2    CZ      120.000    3.000
 APH      CE2    CZ     CF      120.000    3.000
 APH      CE2    CZ     CE1     120.000    3.000
 APH      CF     CZ     CE1     120.000    3.000
 APH      CZ     CF     NG2     120.000    3.000
 APH      CZ     CF     NG1     120.000    3.000
 APH      NG2    CF     NG1     120.000    3.000
 APH      CF     NG2    HG22    120.000    3.000
 APH      CF     NG2    HG21    120.000    3.000
 APH      HG22   NG2    HG21    120.000    3.000
 APH      CF     NG1    HNG1    120.000    3.000
 APH      CZ     CE1    HE1     120.000    3.000
 APH      CZ     CE1    CD1     120.000    3.000
 APH      HE1    CE1    CD1     120.000    3.000
 APH      CE1    CD1    HD1     120.000    3.000
 APH      CE1    CD1    CG      120.000    3.000
 APH      HD1    CD1    CG      120.000    3.000
 APH      CA     C      O       118.500    3.000
 APH      CA     C      OXT     118.500    3.000
 APH      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
 APH      var_1    HN2    N      CA     C        175.000   20.000   1
 APH      var_2    N      CA     CB     CG        65.016   20.000   3
 APH      var_3    CA     CB     CG     CD2      -90.275   20.000   2
 APH      CONST_1  CB     CG     CD1    CE1      180.000    0.000   0
 APH      CONST_2  CB     CG     CD2    CE2      180.000    0.000   0
 APH      CONST_3  CG     CD2    CE2    CZ         0.000    0.000   0
 APH      CONST_4  CD2    CE2    CZ     CE1        0.000    0.000   0
 APH      var_4    CE2    CZ     CF     NG1     -179.735   20.000   1
 APH      CONST_5  CZ     CF     NG2    HG21     180.000    0.000   0
 APH      CONST_6  CZ     CF     NG1    HNG1     180.000    0.000   0
 APH      CONST_7  CE2    CZ     CE1    CD1        0.000    0.000   0
 APH      CONST_8  CZ     CE1    CD1    CG         0.000    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
 APH      chir_01  CA     N      C      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
 APH      plan-1    N         0.020
 APH      plan-1    CA        0.020
 APH      plan-1    HN1       0.020
 APH      plan-1    HN2       0.020
 APH      plan-2    C         0.020
 APH      plan-2    CA        0.020
 APH      plan-2    O         0.020
 APH      plan-2    OXT       0.020
 APH      plan-3    CG        0.020
 APH      plan-3    CB        0.020
 APH      plan-3    CD1       0.020
 APH      plan-3    CD2       0.020
 APH      plan-3    CE1       0.020
 APH      plan-3    CE2       0.020
 APH      plan-3    CZ        0.020
 APH      plan-3    HD1       0.020
 APH      plan-3    HD2       0.020
 APH      plan-3    HE1       0.020
 APH      plan-3    HE2       0.020
 APH      plan-3    CF        0.020
 APH      plan-4    CF        0.020
 APH      plan-4    CZ        0.020
 APH      plan-4    NG1       0.020
 APH      plan-4    NG2       0.020
 APH      plan-4    HNG1      0.020
 APH      plan-4    HG22      0.020
 APH      plan-4    HG21      0.020
 APH      plan-5    NG2       0.020
 APH      plan-5    CF        0.020
 APH      plan-5    HG21      0.020
 APH      plan-5    HG22      0.020
# ------------------------------------------------------
