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
FLC      FLC 'CITRATE ANION                       ' non-polymer        18  13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_FLC
#
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
 FLC           OG2    O    OC       -0.500      0.000    0.000    0.000
 FLC           CGC    C    C         0.000     -1.211   -0.215    0.231
 FLC           OG1    O    OC       -0.500     -1.552   -1.215    0.901
 FLC           CG     C    CH2       0.000     -2.258    0.730   -0.299
 FLC           HG1    H    H         0.000     -2.198    0.765   -1.388
 FLC           HG2    H    H         0.000     -2.085    1.729    0.106
 FLC           CB     C    CT        0.000     -3.645    0.241    0.122
 FLC           OHB    O    OH1       0.000     -3.763    0.306    1.545
 FLC           HOB    H    H         0.000     -3.640    1.220    1.837
 FLC           CBC    C    C         0.000     -3.836   -1.183   -0.333
 FLC           OB2    O    OC       -0.500     -3.773   -1.465   -1.550
 FLC           OB1    O    OC       -0.500     -4.057   -2.084    0.506
 FLC           CA     C    CH2       0.000     -4.716    1.128   -0.518
 FLC           HA1    H    H         0.000     -4.625    1.079   -1.606
 FLC           HA2    H    H         0.000     -4.577    2.160   -0.189
 FLC           CAC    C    C         0.000     -6.082    0.647   -0.104
 FLC           OA1    O    OC       -0.500     -6.194   -0.342    0.654
 FLC           OA2    O    OC       -0.500     -7.105    1.236   -0.518
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
 FLC      OG2    n/a    CGC    START
 FLC      CGC    OG2    CG     .
 FLC      OG1    CGC    .      .
 FLC      CG     CGC    CB     .
 FLC      HG1    CG     .      .
 FLC      HG2    CG     .      .
 FLC      CB     CG     CA     .
 FLC      OHB    CB     HOB    .
 FLC      HOB    OHB    .      .
 FLC      CBC    CB     OB1    .
 FLC      OB2    CBC    .      .
 FLC      OB1    CBC    .      .
 FLC      CA     CB     CAC    .
 FLC      HA1    CA     .      .
 FLC      HA2    CA     .      .
 FLC      CAC    CA     OA2    .
 FLC      OA1    CAC    .      .
 FLC      OA2    CAC    .      END
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
 FLC      CAC    CA        single      1.510    0.020
 FLC      OA1    CAC       deloc       1.250    0.020
 FLC      OA2    CAC       deloc       1.250    0.020
 FLC      CA     CB        single      1.524    0.020
 FLC      HA1    CA        single      1.092    0.020
 FLC      HA2    CA        single      1.092    0.020
 FLC      CBC    CB        single      1.507    0.020
 FLC      CB     CG        single      1.524    0.020
 FLC      OHB    CB        single      1.432    0.020
 FLC      OB1    CBC       deloc       1.250    0.020
 FLC      OB2    CBC       deloc       1.250    0.020
 FLC      CG     CGC       single      1.510    0.020
 FLC      HG1    CG        single      1.092    0.020
 FLC      HG2    CG        single      1.092    0.020
 FLC      OG1    CGC       deloc       1.250    0.020
 FLC      CGC    OG2       deloc       1.250    0.020
 FLC      HOB    OHB       single      0.967    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
 FLC      OG2    CGC    OG1     123.000    3.000
 FLC      OG2    CGC    CG      118.500    3.000
 FLC      OG1    CGC    CG      118.500    3.000
 FLC      CGC    CG     HG1     109.470    3.000
 FLC      CGC    CG     HG2     109.470    3.000
 FLC      CGC    CG     CB      109.470    3.000
 FLC      HG1    CG     HG2     107.900    3.000
 FLC      HG1    CG     CB      109.470    3.000
 FLC      HG2    CG     CB      109.470    3.000
 FLC      CG     CB     OHB     109.470    3.000
 FLC      CG     CB     CBC     109.470    3.000
 FLC      CG     CB     CA      111.000    3.000
 FLC      OHB    CB     CBC     109.470    3.000
 FLC      OHB    CB     CA      109.470    3.000
 FLC      CBC    CB     CA      109.470    3.000
 FLC      CB     OHB    HOB     109.470    3.000
 FLC      CB     CBC    OB2     118.500    3.000
 FLC      CB     CBC    OB1     118.500    3.000
 FLC      OB2    CBC    OB1     123.000    3.000
 FLC      CB     CA     HA1     109.470    3.000
 FLC      CB     CA     HA2     109.470    3.000
 FLC      CB     CA     CAC     109.470    3.000
 FLC      HA1    CA     HA2     107.900    3.000
 FLC      HA1    CA     CAC     109.470    3.000
 FLC      HA2    CA     CAC     109.470    3.000
 FLC      CA     CAC    OA1     118.500    3.000
 FLC      CA     CAC    OA2     118.500    3.000
 FLC      OA1    CAC    OA2     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
 FLC      var_1    OG2    CGC    CG     CB       179.979   20.000   3
 FLC      var_2    CGC    CG     CB     CA      -174.998   20.000   1
 FLC      var_3    CG     CB     OHB    HOB       59.941   20.000   1
 FLC      var_4    CG     CB     CBC    OB1      119.963   20.000   1
 FLC      var_5    CG     CB     CA     CAC      179.986   20.000   1
 FLC      var_6    CB     CA     CAC    OA2      179.950   20.000   3
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
 FLC      chir_01  CB     CA     CBC    CG        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
 FLC      plan-1    CAC       0.020
 FLC      plan-1    CA        0.020
 FLC      plan-1    OA1       0.020
 FLC      plan-1    OA2       0.020
 FLC      plan-2    CBC       0.020
 FLC      plan-2    CB        0.020
 FLC      plan-2    OB1       0.020
 FLC      plan-2    OB2       0.020
 FLC      plan-3    CGC       0.020
 FLC      plan-3    CG        0.020
 FLC      plan-3    OG1       0.020
 FLC      plan-3    OG2       0.020
# ------------------------------------------------------
