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
NFA      NFA 'PHENYLALANINE AMIDE                 ' non-polymer        24  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NFA
#
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
 NFA           O      O    O         0.000      0.000    0.000    0.000
 NFA           C      C    C         0.000     -1.028    0.277    0.578
 NFA           NXT    N    NH2       0.000     -1.048    0.336    1.924
 NFA           HXT2   H    H         0.000     -1.905    0.567    2.413
 NFA           HXT1   H    H         0.000     -0.206    0.149    2.456
 NFA           CA     C    CH1       0.000     -2.284    0.556   -0.207
 NFA           HA     H    H         0.000     -2.912    1.268    0.347
 NFA           N      N    NH2       0.000     -1.928    1.129   -1.511
 NFA           H2     H    H         0.000     -0.965    1.365   -1.721
 NFA           H      H    H         0.000     -2.643    1.293   -2.210
 NFA           CB     C    CH2       0.000     -3.055   -0.748   -0.417
 NFA           HB2    H    H         0.000     -3.318   -1.174    0.553
 NFA           HB3    H    H         0.000     -2.430   -1.455   -0.967
 NFA           CG     C    CR6       0.000     -4.309   -0.468   -1.202
 NFA           CD2    C    CR16      0.000     -5.483   -0.158   -0.542
 NFA           HD2    H    H         0.000     -5.502   -0.119    0.540
 NFA           CE2    C    CR16      0.000     -6.634    0.102   -1.263
 NFA           HE2    H    H         0.000     -7.552    0.352   -0.747
 NFA           CZ     C    CR16      0.000     -6.612    0.042   -2.643
 NFA           HZ     H    H         0.000     -7.514    0.243   -3.208
 NFA           CE1    C    CR16      0.000     -5.440   -0.273   -3.303
 NFA           HE1    H    H         0.000     -5.423   -0.319   -4.385
 NFA           CD1    C    CR16      0.000     -4.288   -0.530   -2.583
 NFA           HD1    H    H         0.000     -3.370   -0.779   -3.100
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
 NFA      O      n/a    C      START
 NFA      C      O      CA     .
 NFA      NXT    C      HXT1   .
 NFA      HXT2   NXT    .      .
 NFA      HXT1   NXT    .      .
 NFA      CA     C      CB     .
 NFA      HA     CA     .      .
 NFA      N      CA     H      .
 NFA      H2     N      .      .
 NFA      H      N      .      .
 NFA      CB     CA     CG     .
 NFA      HB2    CB     .      .
 NFA      HB3    CB     .      .
 NFA      CG     CB     CD2    .
 NFA      CD2    CG     CE2    .
 NFA      HD2    CD2    .      .
 NFA      CE2    CD2    CZ     .
 NFA      HE2    CE2    .      .
 NFA      CZ     CE2    CE1    .
 NFA      HZ     CZ     .      .
 NFA      CE1    CZ     CD1    .
 NFA      HE1    CE1    .      .
 NFA      CD1    CE1    HD1    .
 NFA      HD1    CD1    .      END
 NFA      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
 NFA      N      CA        single      1.450    0.020
 NFA      H      N         single      1.010    0.020
 NFA      H2     N         single      1.010    0.020
 NFA      CA     C         single      1.500    0.020
 NFA      CB     CA        single      1.524    0.020
 NFA      HA     CA        single      1.099    0.020
 NFA      C      O         double      1.220    0.020
 NFA      NXT    C         single      1.332    0.020
 NFA      CG     CB        single      1.511    0.020
 NFA      HB2    CB        single      1.092    0.020
 NFA      HB3    CB        single      1.092    0.020
 NFA      CG     CD1       double      1.390    0.020
 NFA      CD2    CG        single      1.390    0.020
 NFA      CD1    CE1       single      1.390    0.020
 NFA      HD1    CD1       single      1.083    0.020
 NFA      CE2    CD2       double      1.390    0.020
 NFA      HD2    CD2       single      1.083    0.020
 NFA      CE1    CZ        double      1.390    0.020
 NFA      HE1    CE1       single      1.083    0.020
 NFA      CZ     CE2       single      1.390    0.020
 NFA      HE2    CE2       single      1.083    0.020
 NFA      HZ     CZ        single      1.083    0.020
 NFA      HXT1   NXT       single      1.010    0.020
 NFA      HXT2   NXT       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
 NFA      O      C      NXT     123.000    3.000
 NFA      O      C      CA      120.500    3.000
 NFA      NXT    C      CA      120.000    3.000
 NFA      C      NXT    HXT2    120.000    3.000
 NFA      C      NXT    HXT1    120.000    3.000
 NFA      HXT2   NXT    HXT1    120.000    3.000
 NFA      C      CA     HA      108.810    3.000
 NFA      C      CA     N       109.470    3.000
 NFA      C      CA     CB      109.470    3.000
 NFA      HA     CA     N       109.470    3.000
 NFA      HA     CA     CB      108.340    3.000
 NFA      N      CA     CB      109.470    3.000
 NFA      CA     N      H2      120.000    3.000
 NFA      CA     N      H       120.000    3.000
 NFA      H2     N      H       120.000    3.000
 NFA      CA     CB     HB2     109.470    3.000
 NFA      CA     CB     HB3     109.470    3.000
 NFA      CA     CB     CG      109.470    3.000
 NFA      HB2    CB     HB3     107.900    3.000
 NFA      HB2    CB     CG      109.470    3.000
 NFA      HB3    CB     CG      109.470    3.000
 NFA      CB     CG     CD2     120.000    3.000
 NFA      CB     CG     CD1     120.000    3.000
 NFA      CD2    CG     CD1     120.000    3.000
 NFA      CG     CD2    HD2     120.000    3.000
 NFA      CG     CD2    CE2     120.000    3.000
 NFA      HD2    CD2    CE2     120.000    3.000
 NFA      CD2    CE2    HE2     120.000    3.000
 NFA      CD2    CE2    CZ      120.000    3.000
 NFA      HE2    CE2    CZ      120.000    3.000
 NFA      CE2    CZ     HZ      120.000    3.000
 NFA      CE2    CZ     CE1     120.000    3.000
 NFA      HZ     CZ     CE1     120.000    3.000
 NFA      CZ     CE1    HE1     120.000    3.000
 NFA      CZ     CE1    CD1     120.000    3.000
 NFA      HE1    CE1    CD1     120.000    3.000
 NFA      CE1    CD1    HD1     120.000    3.000
 NFA      CE1    CD1    CG      120.000    3.000
 NFA      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
 NFA      CONST_1  O      C      NXT    HXT1       0.000    0.000   0
 NFA      var_1    O      C      CA     CB        90.045   20.000   3
 NFA      var_2    C      CA     N      H        173.769   20.000   1
 NFA      var_3    C      CA     CB     CG      -180.000   20.000   3
 NFA      var_4    CA     CB     CG     CD2      -90.334   20.000   2
 NFA      CONST_2  CB     CG     CD1    CE1      180.000    0.000   0
 NFA      CONST_3  CB     CG     CD2    CE2      180.000    0.000   0
 NFA      CONST_4  CG     CD2    CE2    CZ         0.000    0.000   0
 NFA      CONST_5  CD2    CE2    CZ     CE1        0.000    0.000   0
 NFA      CONST_6  CE2    CZ     CE1    CD1        0.000    0.000   0
 NFA      CONST_7  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
 NFA      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
 NFA      plan-1    N         0.020
 NFA      plan-1    CA        0.020
 NFA      plan-1    H         0.020
 NFA      plan-1    H2        0.020
 NFA      plan-2    C         0.020
 NFA      plan-2    CA        0.020
 NFA      plan-2    O         0.020
 NFA      plan-2    NXT       0.020
 NFA      plan-2    HXT2      0.020
 NFA      plan-2    HXT1      0.020
 NFA      plan-3    CG        0.020
 NFA      plan-3    CB        0.020
 NFA      plan-3    CD1       0.020
 NFA      plan-3    CD2       0.020
 NFA      plan-3    CE1       0.020
 NFA      plan-3    CE2       0.020
 NFA      plan-3    CZ        0.020
 NFA      plan-3    HD1       0.020
 NFA      plan-3    HD2       0.020
 NFA      plan-3    HE1       0.020
 NFA      plan-3    HE2       0.020
 NFA      plan-3    HZ        0.020
 NFA      plan-4    NXT       0.020
 NFA      plan-4    C         0.020
 NFA      plan-4    HXT1      0.020
 NFA      plan-4    HXT2      0.020
# ------------------------------------------------------
