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
DAH      DAH '3,4-DIHYDROXYPHENYLALANINE          ' peptide            24  14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DAH
#
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
 DAH           N      N    NH2       0.000      0.000    0.000    0.000
 DAH           HN1    H    H         0.000     -0.900   -0.071   -0.450
 DAH           HN2    H    H         0.000      0.121    0.597    0.804
 DAH           CA     C    CH1       0.000      1.118   -0.754   -0.509
 DAH           HA     H    H         0.000      1.858   -0.045   -0.906
 DAH           CB     C    CH2       0.000      1.787   -1.571    0.604
 DAH           HB2    H    H         0.000      1.196   -2.477    0.751
 DAH           HB3    H    H         0.000      1.763   -0.970    1.516
 DAH           CG     C    CR6       0.000      3.214   -1.946    0.284
 DAH           CD2    C    CR16      0.000      3.471   -3.136   -0.379
 DAH           HD2    H    H         0.000      2.657   -3.790   -0.664
 DAH           CE2    C    CR6       0.000      4.790   -3.482   -0.675
 DAH           OE2    O    OH1       0.000      5.046   -4.651   -1.325
 DAH           HE2    H    H         0.000      4.578   -5.374   -0.884
 DAH           CZ     C    CR6       0.000      5.834   -2.633   -0.306
 DAH           OZ     O    OH1       0.000      7.124   -2.960   -0.591
 DAH           HZ     H    H         0.000      7.170   -3.887   -0.859
 DAH           CE1    C    CR16      0.000      5.559   -1.438    0.359
 DAH           HE1    H    H         0.000      6.369   -0.779    0.645
 DAH           CD1    C    CR16      0.000      4.241   -1.092    0.656
 DAH           HD1    H    H         0.000      4.022   -0.166    1.173
 DAH           C      C    C         0.000      0.689   -1.676   -1.642
 DAH           O      O    OC       -0.500     -0.429   -2.236   -1.677
 DAH           OXT    O    OC       -0.500      1.539   -1.826   -2.548
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
 DAH      N      n/a    CA     START
 DAH      HN1    N      .      .
 DAH      HN2    N      .      .
 DAH      CA     N      C      .
 DAH      HA     CA     .      .
 DAH      CB     CA     CG     .
 DAH      HB2    CB     .      .
 DAH      HB3    CB     .      .
 DAH      CG     CB     CD2    .
 DAH      CD2    CG     CE2    .
 DAH      HD2    CD2    .      .
 DAH      CE2    CD2    CZ     .
 DAH      OE2    CE2    HE2    .
 DAH      HE2    OE2    .      .
 DAH      CZ     CE2    CE1    .
 DAH      OZ     CZ     HZ     .
 DAH      HZ     OZ     .      .
 DAH      CE1    CZ     CD1    .
 DAH      HE1    CE1    .      .
 DAH      CD1    CE1    HD1    .
 DAH      HD1    CD1    .      .
 DAH      C      CA     .      END
 DAH      O      C      .      .
 DAH      OXT    C      .      .
 DAH      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
 DAH      CA     N         single      1.450    0.020
 DAH      C      CA        single      1.500    0.020
 DAH      CB     CA        single      1.524    0.020
 DAH      HA     CA        single      1.099    0.020
 DAH      O      C         deloc       1.250    0.020
 DAH      OXT    C         deloc       1.250    0.020
 DAH      CG     CB        single      1.511    0.020
 DAH      HB2    CB        single      1.092    0.020
 DAH      HB3    CB        single      1.092    0.020
 DAH      CG     CD1       double      1.390    0.020
 DAH      CD2    CG        single      1.390    0.020
 DAH      CD1    CE1       single      1.390    0.020
 DAH      HD1    CD1       single      1.083    0.020
 DAH      CE2    CD2       double      1.390    0.020
 DAH      HD2    CD2       single      1.083    0.020
 DAH      CE1    CZ        double      1.390    0.020
 DAH      HE1    CE1       single      1.083    0.020
 DAH      CZ     CE2       single      1.487    0.020
 DAH      OE2    CE2       single      1.362    0.020
 DAH      OZ     CZ        single      1.362    0.020
 DAH      HE2    OE2       single      0.967    0.020
 DAH      HZ     OZ        single      0.967    0.020
 DAH      HN1    N         single      1.010    0.020
 DAH      HN2    N         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
 DAH      HN1    N      HN2     120.000    3.000
 DAH      HN1    N      CA      120.000    3.000
 DAH      HN2    N      CA      120.000    3.000
 DAH      N      CA     HA      109.470    3.000
 DAH      N      CA     CB      109.470    3.000
 DAH      N      CA     C       109.470    3.000
 DAH      HA     CA     CB      108.340    3.000
 DAH      HA     CA     C       108.810    3.000
 DAH      CB     CA     C       109.470    3.000
 DAH      CA     CB     HB2     109.470    3.000
 DAH      CA     CB     HB3     109.470    3.000
 DAH      CA     CB     CG      109.470    3.000
 DAH      HB2    CB     HB3     107.900    3.000
 DAH      HB2    CB     CG      109.470    3.000
 DAH      HB3    CB     CG      109.470    3.000
 DAH      CB     CG     CD2     120.000    3.000
 DAH      CB     CG     CD1     120.000    3.000
 DAH      CD2    CG     CD1     120.000    3.000
 DAH      CG     CD2    HD2     120.000    3.000
 DAH      CG     CD2    CE2     120.000    3.000
 DAH      HD2    CD2    CE2     120.000    3.000
 DAH      CD2    CE2    OE2     120.000    3.000
 DAH      CD2    CE2    CZ      120.000    3.000
 DAH      OE2    CE2    CZ      120.000    3.000
 DAH      CE2    OE2    HE2     109.470    3.000
 DAH      CE2    CZ     OZ      120.000    3.000
 DAH      CE2    CZ     CE1     120.000    3.000
 DAH      OZ     CZ     CE1     120.000    3.000
 DAH      CZ     OZ     HZ      109.470    3.000
 DAH      CZ     CE1    HE1     120.000    3.000
 DAH      CZ     CE1    CD1     120.000    3.000
 DAH      HE1    CE1    CD1     120.000    3.000
 DAH      CE1    CD1    HD1     120.000    3.000
 DAH      CE1    CD1    CG      120.000    3.000
 DAH      HD1    CD1    CG      120.000    3.000
 DAH      CA     C      O       118.500    3.000
 DAH      CA     C      OXT     118.500    3.000
 DAH      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
 DAH      var_1    HN2    N      CA     C        175.000   20.000   1
 DAH      var_2    N      CA     CB     CG      -158.172   20.000   3
 DAH      var_3    CA     CB     CG     CD2      -89.981   20.000   2
 DAH      CONST_1  CB     CG     CD1    CE1      180.000    0.000   0
 DAH      CONST_2  CB     CG     CD2    CE2      180.000    0.000   0
 DAH      CONST_3  CG     CD2    CE2    CZ         0.000    0.000   0
 DAH      var_4    CD2    CE2    OE2    HE2      -49.532   20.000   1
 DAH      CONST_4  CD2    CE2    CZ     CE1        0.000    0.000   0
 DAH      var_5    CE2    CZ     OZ     HZ       -13.088   20.000   1
 DAH      CONST_5  CE2    CZ     CE1    CD1        0.000    0.000   0
 DAH      CONST_6  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
 DAH      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
 DAH      plan-1    N         0.020
 DAH      plan-1    CA        0.020
 DAH      plan-1    HN1       0.020
 DAH      plan-1    HN2       0.020
 DAH      plan-2    C         0.020
 DAH      plan-2    CA        0.020
 DAH      plan-2    O         0.020
 DAH      plan-2    OXT       0.020
 DAH      plan-3    CG        0.020
 DAH      plan-3    CB        0.020
 DAH      plan-3    CD1       0.020
 DAH      plan-3    CD2       0.020
 DAH      plan-3    CE1       0.020
 DAH      plan-3    CE2       0.020
 DAH      plan-3    CZ        0.020
 DAH      plan-3    HD1       0.020
 DAH      plan-3    HD2       0.020
 DAH      plan-3    HE1       0.020
 DAH      plan-3    OE2       0.020
 DAH      plan-3    OZ        0.020
# ------------------------------------------------------
