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
FCL      FCL '3-CHLORO-L-PHENYLALANINE            ' peptide            22  13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_FCL
#
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
 FCL           N      N    NH2       0.000      0.000    0.000    0.000
 FCL           HN1    H    H         0.000      0.040   -0.983   -0.222
 FCL           HN2    H    H         0.000     -0.851    0.521   -0.148
 FCL           CA     C    CH1       0.000      1.164    0.663    0.531
 FCL           HA     H    H         0.000      1.513    1.392   -0.213
 FCL           CB     C    CH2       0.000      0.828    1.420    1.822
 FCL           HBC1   H    H         0.000      0.822    0.695    2.639
 FCL           HBC2   H    H         0.000     -0.171    1.845    1.706
 FCL           CG     C    CR6       0.000      1.813    2.522    2.132
 FCL           CD2    C    CR16      0.000      1.582    3.796    1.638
 FCL           HD2    H    H         0.000      0.705    3.999    1.037
 FCL           CE2    C    CR16      0.000      2.492    4.815    1.924
 FCL           HE2    H    H         0.000      2.322    5.815    1.543
 FCL           CZ     C    CR16      0.000      3.619    4.546    2.699
 FCL           HZ     H    H         0.000      4.325    5.337    2.921
 FCL           CE1    C    CR6       0.000      3.838    3.259    3.189
 FCL           CD1    C    CR16      0.000      2.928    2.240    2.903
 FCL           HD1    H    H         0.000      3.093    1.239    3.281
 FCL           CL1    CL   CL        0.000      5.229    2.927    4.146
 FCL           C      C    C         0.000      2.290   -0.328    0.789
 FCL           O      O    OC       -0.500      2.090   -1.502    1.170
 FCL           OXT    O    OC       -0.500      3.440    0.118    0.581
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
 FCL      N      n/a    CA     START
 FCL      HN1    N      .      .
 FCL      HN2    N      .      .
 FCL      CA     N      C      .
 FCL      HA     CA     .      .
 FCL      CB     CA     CG     .
 FCL      HBC1   CB     .      .
 FCL      HBC2   CB     .      .
 FCL      CG     CB     CD2    .
 FCL      CD2    CG     CE2    .
 FCL      HD2    CD2    .      .
 FCL      CE2    CD2    CZ     .
 FCL      HE2    CE2    .      .
 FCL      CZ     CE2    CE1    .
 FCL      HZ     CZ     .      .
 FCL      CE1    CZ     CL1    .
 FCL      CD1    CE1    HD1    .
 FCL      HD1    CD1    .      .
 FCL      CL1    CE1    .      .
 FCL      C      CA     .      END
 FCL      O      C      .      .
 FCL      OXT    C      .      .
 FCL      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
 FCL      CA     N         single      1.450    0.020
 FCL      C      CA        single      1.500    0.020
 FCL      CB     CA        single      1.524    0.020
 FCL      HA     CA        single      1.099    0.020
 FCL      O      C         deloc       1.250    0.020
 FCL      OXT    C         deloc       1.250    0.020
 FCL      CG     CB        single      1.511    0.020
 FCL      HBC1   CB        single      1.092    0.020
 FCL      HBC2   CB        single      1.092    0.020
 FCL      CG     CD1       double      1.390    0.020
 FCL      CD2    CG        single      1.390    0.020
 FCL      CD1    CE1       single      1.390    0.020
 FCL      HD1    CD1       single      1.083    0.020
 FCL      CE2    CD2       double      1.390    0.020
 FCL      HD2    CD2       single      1.083    0.020
 FCL      CL1    CE1       single      1.795    0.020
 FCL      CE1    CZ        double      1.390    0.020
 FCL      CZ     CE2       single      1.390    0.020
 FCL      HE2    CE2       single      1.083    0.020
 FCL      HZ     CZ        single      1.083    0.020
 FCL      HN1    N         single      1.010    0.020
 FCL      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
 FCL      HN1    N      HN2     120.000    3.000
 FCL      HN1    N      CA      120.000    3.000
 FCL      HN2    N      CA      120.000    3.000
 FCL      N      CA     HA      109.470    3.000
 FCL      N      CA     CB      109.470    3.000
 FCL      N      CA     C       109.470    3.000
 FCL      HA     CA     CB      108.340    3.000
 FCL      HA     CA     C       108.810    3.000
 FCL      CB     CA     C       109.470    3.000
 FCL      CA     CB     HBC1    109.470    3.000
 FCL      CA     CB     HBC2    109.470    3.000
 FCL      CA     CB     CG      109.470    3.000
 FCL      HBC1   CB     HBC2    107.900    3.000
 FCL      HBC1   CB     CG      109.470    3.000
 FCL      HBC2   CB     CG      109.470    3.000
 FCL      CB     CG     CD2     120.000    3.000
 FCL      CB     CG     CD1     120.000    3.000
 FCL      CD2    CG     CD1     120.000    3.000
 FCL      CG     CD2    HD2     120.000    3.000
 FCL      CG     CD2    CE2     120.000    3.000
 FCL      HD2    CD2    CE2     120.000    3.000
 FCL      CD2    CE2    HE2     120.000    3.000
 FCL      CD2    CE2    CZ      120.000    3.000
 FCL      HE2    CE2    CZ      120.000    3.000
 FCL      CE2    CZ     HZ      120.000    3.000
 FCL      CE2    CZ     CE1     120.000    3.000
 FCL      HZ     CZ     CE1     120.000    3.000
 FCL      CZ     CE1    CD1     120.000    3.000
 FCL      CZ     CE1    CL1     120.000    3.000
 FCL      CD1    CE1    CL1     120.000    3.000
 FCL      CE1    CD1    HD1     120.000    3.000
 FCL      CE1    CD1    CG      120.000    3.000
 FCL      HD1    CD1    CG      120.000    3.000
 FCL      CA     C      O       118.500    3.000
 FCL      CA     C      OXT     118.500    3.000
 FCL      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
 FCL      var_1    HN2    N      CA     C        175.000   20.000   1
 FCL      var_2    N      CA     CB     CG      -158.204   20.000   3
 FCL      var_3    CA     CB     CG     CD2       89.945   20.000   2
 FCL      CONST_1  CB     CG     CD1    CE1      180.000    0.000   0
 FCL      CONST_2  CB     CG     CD2    CE2      180.000    0.000   0
 FCL      CONST_3  CG     CD2    CE2    CZ         0.000    0.000   0
 FCL      CONST_4  CD2    CE2    CZ     CE1        0.000    0.000   0
 FCL      CONST_5  CE2    CZ     CE1    CL1      180.000    0.000   0
 FCL      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
 FCL      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
 FCL      plan-1    N         0.020
 FCL      plan-1    CA        0.020
 FCL      plan-1    HN1       0.020
 FCL      plan-1    HN2       0.020
 FCL      plan-2    C         0.020
 FCL      plan-2    CA        0.020
 FCL      plan-2    O         0.020
 FCL      plan-2    OXT       0.020
 FCL      plan-3    CG        0.020
 FCL      plan-3    CB        0.020
 FCL      plan-3    CD1       0.020
 FCL      plan-3    CD2       0.020
 FCL      plan-3    CE1       0.020
 FCL      plan-3    CE2       0.020
 FCL      plan-3    CZ        0.020
 FCL      plan-3    HD1       0.020
 FCL      plan-3    HD2       0.020
 FCL      plan-3    CL1       0.020
 FCL      plan-3    HE2       0.020
 FCL      plan-3    HZ        0.020
# ------------------------------------------------------
