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
FRD      FRD '1-PHENYL-2-AMINOPROPANE             ' non-polymer        23  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_FRD
#
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
 FRD           N      N    NH2       0.000      0.000    0.000    0.000
 FRD           H      H    H         0.000      0.975   -0.179    0.208
 FRD           H2     H    H         0.000     -0.262    0.300   -0.932
 FRD           CA     C    CH1       0.000     -1.024   -0.174    1.039
 FRD           HA     H    H         0.000     -1.464    0.803    1.286
 FRD           C      C    CH3       0.000     -0.382   -0.775    2.291
 FRD           HC3    H    H         0.000     -1.119   -0.900    3.041
 FRD           HC2    H    H         0.000      0.043   -1.716    2.053
 FRD           HC1    H    H         0.000      0.376   -0.126    2.647
 FRD           CB     C    CH2       0.000     -2.118   -1.110    0.525
 FRD           HB2    H    H         0.000     -2.878   -1.240    1.298
 FRD           HB3    H    H         0.000     -1.680   -2.080    0.281
 FRD           CG     C    CR6       0.000     -2.749   -0.517   -0.708
 FRD           CD2    C    CR16      0.000     -3.846    0.314   -0.590
 FRD           HD2    H    H         0.000     -4.255    0.537    0.388
 FRD           CE2    C    CR16      0.000     -4.423    0.862   -1.721
 FRD           HE2    H    H         0.000     -5.278    1.519   -1.628
 FRD           CZ     C    CR16      0.000     -3.908    0.570   -2.969
 FRD           HZ     H    H         0.000     -4.362    0.997   -3.856
 FRD           CE1    C    CR16      0.000     -2.814   -0.266   -3.088
 FRD           HE1    H    H         0.000     -2.410   -0.494   -4.066
 FRD           CD1    C    CR16      0.000     -2.234   -0.810   -1.956
 FRD           HD1    H    H         0.000     -1.377   -1.465   -2.049
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
 FRD      N      n/a    CA     START
 FRD      H      N      .      .
 FRD      H2     N      .      .
 FRD      CA     N      CB     .
 FRD      HA     CA     .      .
 FRD      C      CA     HC1    .
 FRD      HC3    C      .      .
 FRD      HC2    C      .      .
 FRD      HC1    C      .      .
 FRD      CB     CA     CG     .
 FRD      HB2    CB     .      .
 FRD      HB3    CB     .      .
 FRD      CG     CB     CD2    .
 FRD      CD2    CG     CE2    .
 FRD      HD2    CD2    .      .
 FRD      CE2    CD2    CZ     .
 FRD      HE2    CE2    .      .
 FRD      CZ     CE2    CE1    .
 FRD      HZ     CZ     .      .
 FRD      CE1    CZ     CD1    .
 FRD      HE1    CE1    .      .
 FRD      CD1    CE1    HD1    .
 FRD      HD1    CD1    .      END
 FRD      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
 FRD      CA     N         single      1.450    0.020
 FRD      H      N         single      1.010    0.020
 FRD      H2     N         single      1.010    0.020
 FRD      C      CA        single      1.524    0.020
 FRD      CB     CA        single      1.524    0.020
 FRD      HA     CA        single      1.099    0.020
 FRD      HC1    C         single      1.059    0.020
 FRD      HC2    C         single      1.059    0.020
 FRD      HC3    C         single      1.059    0.020
 FRD      CG     CB        single      1.511    0.020
 FRD      HB2    CB        single      1.092    0.020
 FRD      HB3    CB        single      1.092    0.020
 FRD      CG     CD1       double      1.390    0.020
 FRD      CD2    CG        single      1.390    0.020
 FRD      CD1    CE1       single      1.390    0.020
 FRD      HD1    CD1       single      1.083    0.020
 FRD      CE2    CD2       double      1.390    0.020
 FRD      HD2    CD2       single      1.083    0.020
 FRD      CE1    CZ        double      1.390    0.020
 FRD      HE1    CE1       single      1.083    0.020
 FRD      CZ     CE2       single      1.390    0.020
 FRD      HE2    CE2       single      1.083    0.020
 FRD      HZ     CZ        single      1.083    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
 FRD      H      N      H2      120.000    3.000
 FRD      H      N      CA      120.000    3.000
 FRD      H2     N      CA      120.000    3.000
 FRD      N      CA     HA      109.470    3.000
 FRD      N      CA     C       109.470    3.000
 FRD      N      CA     CB      109.470    3.000
 FRD      HA     CA     C       108.340    3.000
 FRD      HA     CA     CB      108.340    3.000
 FRD      C      CA     CB      111.000    3.000
 FRD      CA     C      HC3     109.470    3.000
 FRD      CA     C      HC2     109.470    3.000
 FRD      CA     C      HC1     109.470    3.000
 FRD      HC3    C      HC2     109.470    3.000
 FRD      HC3    C      HC1     109.470    3.000
 FRD      HC2    C      HC1     109.470    3.000
 FRD      CA     CB     HB2     109.470    3.000
 FRD      CA     CB     HB3     109.470    3.000
 FRD      CA     CB     CG      109.470    3.000
 FRD      HB2    CB     HB3     107.900    3.000
 FRD      HB2    CB     CG      109.470    3.000
 FRD      HB3    CB     CG      109.470    3.000
 FRD      CB     CG     CD2     120.000    3.000
 FRD      CB     CG     CD1     120.000    3.000
 FRD      CD2    CG     CD1     120.000    3.000
 FRD      CG     CD2    HD2     120.000    3.000
 FRD      CG     CD2    CE2     120.000    3.000
 FRD      HD2    CD2    CE2     120.000    3.000
 FRD      CD2    CE2    HE2     120.000    3.000
 FRD      CD2    CE2    CZ      120.000    3.000
 FRD      HE2    CE2    CZ      120.000    3.000
 FRD      CE2    CZ     HZ      120.000    3.000
 FRD      CE2    CZ     CE1     120.000    3.000
 FRD      HZ     CZ     CE1     120.000    3.000
 FRD      CZ     CE1    HE1     120.000    3.000
 FRD      CZ     CE1    CD1     120.000    3.000
 FRD      HE1    CE1    CD1     120.000    3.000
 FRD      CE1    CD1    HD1     120.000    3.000
 FRD      CE1    CD1    CG      120.000    3.000
 FRD      HD1    CD1    CG      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
 FRD      var_1    H2     N      CA     CB        53.765   20.000   1
 FRD      var_2    N      CA     C      HC1       59.998   20.000   3
 FRD      var_3    N      CA     CB     CG       -60.007   20.000   3
 FRD      var_4    CA     CB     CG     CD2      -90.282   20.000   2
 FRD      CONST_1  CB     CG     CD1    CE1      180.000    0.000   0
 FRD      CONST_2  CB     CG     CD2    CE2      180.000    0.000   0
 FRD      CONST_3  CG     CD2    CE2    CZ         0.000    0.000   0
 FRD      CONST_4  CD2    CE2    CZ     CE1        0.000    0.000   0
 FRD      CONST_5  CE2    CZ     CE1    CD1        0.000    0.000   0
 FRD      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
 FRD      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
 FRD      plan-1    N         0.020
 FRD      plan-1    CA        0.020
 FRD      plan-1    H         0.020
 FRD      plan-1    H2        0.020
 FRD      plan-2    CG        0.020
 FRD      plan-2    CB        0.020
 FRD      plan-2    CD1       0.020
 FRD      plan-2    CD2       0.020
 FRD      plan-2    CE1       0.020
 FRD      plan-2    CE2       0.020
 FRD      plan-2    CZ        0.020
 FRD      plan-2    HD1       0.020
 FRD      plan-2    HD2       0.020
 FRD      plan-2    HE1       0.020
 FRD      plan-2    HE2       0.020
 FRD      plan-2    HZ        0.020
# ------------------------------------------------------
