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
3FG      3FG '(2S)-amino(3,5-dihydroxyphenyl)ethan' peptide            21  13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3FG
#
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
 3FG           N      N    NH2       0.000      0.000    0.000    0.000
 3FG           HN1    H    H         0.000      0.693    0.408   -0.617
 3FG           HN2    H    H         0.000      0.014    0.234    0.986
 3FG           CA     C    CH1       0.000     -1.015   -0.920   -0.530
 3FG           HA     H    H         0.000     -0.864   -1.919   -0.097
 3FG           CB     C    CR6       0.000     -2.388   -0.418   -0.167
 3FG           CG1    C    CR16      0.000     -3.368   -1.310    0.224
 3FG           HG1    H    H         0.000     -3.148   -2.370    0.268
 3FG           CG2    C    CR16      0.000     -2.665    0.934   -0.226
 3FG           HG2    H    H         0.000     -1.894    1.631   -0.528
 3FG           CD2    C    CR6       0.000     -3.931    1.399    0.103
 3FG           OD2    O    OH1       0.000     -4.204    2.729    0.040
 3FG           HD2    H    H         0.000     -4.008    3.139    0.894
 3FG           CZ     C    CR16      0.000     -4.915    0.506    0.496
 3FG           HZ     H    H         0.000     -5.904    0.867    0.753
 3FG           CD1    C    CR6       0.000     -4.633   -0.849    0.559
 3FG           OD1    O    OH1       0.000     -5.596   -1.728    0.944
 3FG           HD1    H    H         0.000     -5.561   -1.843    1.903
 3FG           C      C    C         0.000     -0.887   -0.998   -2.029
 3FG           O      O    OC       -0.500     -0.297   -0.090   -2.655
 3FG           OXT    O    OC       -0.500     -1.374   -1.970   -2.649
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
 3FG      N      n/a    CA     START
 3FG      HN1    N      .      .
 3FG      HN2    N      .      .
 3FG      CA     N      C      .
 3FG      HA     CA     .      .
 3FG      CB     CA     CG2    .
 3FG      CG1    CB     HG1    .
 3FG      HG1    CG1    .      .
 3FG      CG2    CB     CD2    .
 3FG      HG2    CG2    .      .
 3FG      CD2    CG2    CZ     .
 3FG      OD2    CD2    HD2    .
 3FG      HD2    OD2    .      .
 3FG      CZ     CD2    CD1    .
 3FG      HZ     CZ     .      .
 3FG      CD1    CZ     OD1    .
 3FG      OD1    CD1    HD1    .
 3FG      HD1    OD1    .      .
 3FG      C      CA     .      END
 3FG      O      C      .      .
 3FG      OXT    C      .      .
 3FG      CD1    CG1    .    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
 3FG      CA     N         single      1.450    0.020
 3FG      OD1    CD1       single      1.362    0.020
 3FG      CD1    CG1       single      1.390    0.020
 3FG      CD1    CZ        double      1.390    0.020
 3FG      CG1    CB        double      1.390    0.020
 3FG      CZ     CD2       single      1.390    0.020
 3FG      OD2    CD2       single      1.362    0.020
 3FG      CD2    CG2       double      1.390    0.020
 3FG      CG2    CB        single      1.390    0.020
 3FG      CB     CA        single      1.480    0.020
 3FG      C      CA        single      1.500    0.020
 3FG      O      C         deloc       1.250    0.020
 3FG      OXT    C         deloc       1.250    0.020
 3FG      HA     CA        single      1.099    0.020
 3FG      HD1    OD1       single      0.967    0.020
 3FG      HG1    CG1       single      1.083    0.020
 3FG      HZ     CZ        single      1.083    0.020
 3FG      HD2    OD2       single      0.967    0.020
 3FG      HG2    CG2       single      1.083    0.020
 3FG      HN1    N         single      1.010    0.020
 3FG      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
 3FG      HN1    N      HN2     120.000    3.000
 3FG      HN1    N      CA      120.000    3.000
 3FG      HN2    N      CA      120.000    3.000
 3FG      N      CA     HA      109.470    3.000
 3FG      N      CA     CB      109.470    3.000
 3FG      N      CA     C       109.470    3.000
 3FG      HA     CA     CB      109.470    3.000
 3FG      HA     CA     C       108.810    3.000
 3FG      CB     CA     C       109.500    3.000
 3FG      CA     CB     CG1     120.000    3.000
 3FG      CA     CB     CG2     120.000    3.000
 3FG      CG1    CB     CG2     120.000    3.000
 3FG      CB     CG1    HG1     120.000    3.000
 3FG      CB     CG1    CD1     120.000    3.000
 3FG      HG1    CG1    CD1     120.000    3.000
 3FG      CB     CG2    HG2     120.000    3.000
 3FG      CB     CG2    CD2     120.000    3.000
 3FG      HG2    CG2    CD2     120.000    3.000
 3FG      CG2    CD2    OD2     120.000    3.000
 3FG      CG2    CD2    CZ      120.000    3.000
 3FG      OD2    CD2    CZ      120.000    3.000
 3FG      CD2    OD2    HD2     109.470    3.000
 3FG      CD2    CZ     HZ      120.000    3.000
 3FG      CD2    CZ     CD1     120.000    3.000
 3FG      HZ     CZ     CD1     120.000    3.000
 3FG      CZ     CD1    OD1     120.000    3.000
 3FG      CZ     CD1    CG1     120.000    3.000
 3FG      OD1    CD1    CG1     120.000    3.000
 3FG      CD1    OD1    HD1     109.470    3.000
 3FG      CA     C      O       118.500    3.000
 3FG      CA     C      OXT     118.500    3.000
 3FG      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
 3FG      var_1    HN2    N      CA     C        175.000   20.000   1
 3FG      var_2    N      CA     CB     CG2       39.987   20.000   1
 3FG      CONST_1  CA     CB     CG1    CD1      180.000    0.000   0
 3FG      CONST_2  CA     CB     CG2    CD2      180.000    0.000   0
 3FG      CONST_3  CB     CG2    CD2    CZ         0.000    0.000   0
 3FG      var_3    CG2    CD2    OD2    HD2      -89.979   20.000   1
 3FG      CONST_4  CG2    CD2    CZ     CD1        0.000    0.000   0
 3FG      CONST_5  CD2    CZ     CD1    OD1      180.000    0.000   0
 3FG      CONST_6  CZ     CD1    CG1    CB         0.000    0.000   0
 3FG      var_4    CZ     CD1    OD1    HD1      -90.249   20.000   1
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
 3FG      chir_01  CA     N      CB     C         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
 3FG      plan-1    N         0.020
 3FG      plan-1    CA        0.020
 3FG      plan-1    HN1       0.020
 3FG      plan-1    HN2       0.020
 3FG      plan-2    CD1       0.020
 3FG      plan-2    OD1       0.020
 3FG      plan-2    CG1       0.020
 3FG      plan-2    CZ        0.020
 3FG      plan-2    CD2       0.020
 3FG      plan-2    CG2       0.020
 3FG      plan-2    CB        0.020
 3FG      plan-2    HG1       0.020
 3FG      plan-2    HZ        0.020
 3FG      plan-2    OD2       0.020
 3FG      plan-2    HG2       0.020
 3FG      plan-2    CA        0.020
 3FG      plan-3    C         0.020
 3FG      plan-3    CA        0.020
 3FG      plan-3    O         0.020
 3FG      plan-3    OXT       0.020
# ------------------------------------------------------
