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
FSA      FSA '1-S-(carboxymethyl)-1-thio-beta-D-fr' non-polymer        29  16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_FSA
#
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
 FSA           OAA    O    OC       -0.500      0.000    0.000    0.000
 FSA           CAL    C    C         0.000     -0.367   -0.863   -0.827
 FSA           OAB    O    OC       -0.500      0.484   -1.495   -1.492
 FSA           CAH    C    CH2       0.000     -1.835   -1.144   -1.023
 FSA           HAH    H    H         0.000     -2.039   -2.191   -0.788
 FSA           HAHA   H    H         0.000     -2.108   -0.945   -2.061
 FSA           SAK    S    S2        0.000     -2.806   -0.077    0.076
 FSA           CAI    C    CH2       0.000     -4.516   -0.553   -0.298
 FSA           HAI    H    H         0.000     -4.653   -1.614   -0.082
 FSA           HAIA   H    H         0.000     -4.722   -0.368   -1.355
 FSA           CAP    C    CT        0.000     -5.475    0.273    0.561
 FSA           OAF    O    OH1       0.000     -5.205    0.029    1.943
 FSA           HOAF   H    H         0.000     -4.294    0.283    2.143
 FSA           OAJ    O    O2        0.000     -5.295    1.661    0.277
 FSA           CAG    C    CH2       0.000     -6.129    2.528    1.050
 FSA           HAG    H    H         0.000     -5.916    3.567    0.788
 FSA           HAGA   H    H         0.000     -5.930    2.374    2.112
 FSA           CAM    C    CH1       0.000     -7.598    2.217    0.754
 FSA           HAM    H    H         0.000     -8.242    2.851    1.379
 FSA           OAC    O    OH1       0.000     -7.871    2.471   -0.626
 FSA           HOAC   H    H         0.000     -7.697    3.402   -0.822
 FSA           CAN    C    CH1       0.000     -7.874    0.743    1.066
 FSA           HAN    H    H         0.000     -7.713    0.557    2.137
 FSA           OAD    O    OH1       0.000     -9.224    0.426    0.722
 FSA           HOAD   H    H         0.000     -9.826    0.976    1.241
 FSA           CAO    C    CH1       0.000     -6.918   -0.129    0.245
 FSA           HAO    H    H         0.000     -7.114    0.018   -0.827
 FSA           OAE    O    OH1       0.000     -7.116   -1.504    0.582
 FSA           HOAE   H    H         0.000     -8.028   -1.756    0.383
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
 FSA      OAA    n/a    CAL    START
 FSA      CAL    OAA    CAH    .
 FSA      OAB    CAL    .      .
 FSA      CAH    CAL    SAK    .
 FSA      HAH    CAH    .      .
 FSA      HAHA   CAH    .      .
 FSA      SAK    CAH    CAI    .
 FSA      CAI    SAK    CAP    .
 FSA      HAI    CAI    .      .
 FSA      HAIA   CAI    .      .
 FSA      CAP    CAI    OAJ    .
 FSA      OAF    CAP    HOAF   .
 FSA      HOAF   OAF    .      .
 FSA      OAJ    CAP    CAG    .
 FSA      CAG    OAJ    CAM    .
 FSA      HAG    CAG    .      .
 FSA      HAGA   CAG    .      .
 FSA      CAM    CAG    CAN    .
 FSA      HAM    CAM    .      .
 FSA      OAC    CAM    HOAC   .
 FSA      HOAC   OAC    .      .
 FSA      CAN    CAM    CAO    .
 FSA      HAN    CAN    .      .
 FSA      OAD    CAN    HOAD   .
 FSA      HOAD   OAD    .      .
 FSA      CAO    CAN    OAE    .
 FSA      HAO    CAO    .      .
 FSA      OAE    CAO    HOAE   .
 FSA      HOAE   OAE    .      END
 FSA      CAP    CAO    .    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
 FSA      OAB    CAL       deloc       1.250    0.020
 FSA      CAL    OAA       deloc       1.250    0.020
 FSA      CAH    CAL       single      1.510    0.020
 FSA      SAK    CAH       single      1.762    0.020
 FSA      HAH    CAH       single      1.092    0.020
 FSA      HAHA   CAH       single      1.092    0.020
 FSA      CAI    SAK       single      1.762    0.020
 FSA      CAP    CAI       single      1.524    0.020
 FSA      HAI    CAI       single      1.092    0.020
 FSA      HAIA   CAI       single      1.092    0.020
 FSA      CAP    CAO       single      1.524    0.020
 FSA      OAF    CAP       single      1.432    0.020
 FSA      OAJ    CAP       single      1.426    0.020
 FSA      HOAF   OAF       single      0.967    0.020
 FSA      OAE    CAO       single      1.432    0.020
 FSA      CAO    CAN       single      1.524    0.020
 FSA      HAO    CAO       single      1.099    0.020
 FSA      HOAE   OAE       single      0.967    0.020
 FSA      OAD    CAN       single      1.432    0.020
 FSA      CAN    CAM       single      1.524    0.020
 FSA      HAN    CAN       single      1.099    0.020
 FSA      HOAD   OAD       single      0.967    0.020
 FSA      OAC    CAM       single      1.432    0.020
 FSA      CAM    CAG       single      1.524    0.020
 FSA      HAM    CAM       single      1.099    0.020
 FSA      HOAC   OAC       single      0.967    0.020
 FSA      CAG    OAJ       single      1.426    0.020
 FSA      HAG    CAG       single      1.092    0.020
 FSA      HAGA   CAG       single      1.092    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
 FSA      OAA    CAL    OAB     123.000    3.000
 FSA      OAA    CAL    CAH     118.500    3.000
 FSA      OAB    CAL    CAH     118.500    3.000
 FSA      CAL    CAH    HAH     109.470    3.000
 FSA      CAL    CAH    HAHA    109.470    3.000
 FSA      CAL    CAH    SAK     109.500    3.000
 FSA      HAH    CAH    HAHA    107.900    3.000
 FSA      HAH    CAH    SAK     109.500    3.000
 FSA      HAHA   CAH    SAK     109.500    3.000
 FSA      CAH    SAK    CAI     103.011    3.000
 FSA      SAK    CAI    HAI     109.500    3.000
 FSA      SAK    CAI    HAIA    109.500    3.000
 FSA      SAK    CAI    CAP     109.500    3.000
 FSA      HAI    CAI    HAIA    107.900    3.000
 FSA      HAI    CAI    CAP     109.470    3.000
 FSA      HAIA   CAI    CAP     109.470    3.000
 FSA      CAI    CAP    OAF     109.470    3.000
 FSA      CAI    CAP    OAJ     109.470    3.000
 FSA      CAI    CAP    CAO     111.000    3.000
 FSA      OAF    CAP    OAJ     109.470    3.000
 FSA      OAF    CAP    CAO     109.470    3.000
 FSA      OAJ    CAP    CAO     109.470    3.000
 FSA      CAP    OAF    HOAF    109.470    3.000
 FSA      CAP    OAJ    CAG     111.800    3.000
 FSA      OAJ    CAG    HAG     109.470    3.000
 FSA      OAJ    CAG    HAGA    109.470    3.000
 FSA      OAJ    CAG    CAM     109.470    3.000
 FSA      HAG    CAG    HAGA    107.900    3.000
 FSA      HAG    CAG    CAM     109.470    3.000
 FSA      HAGA   CAG    CAM     109.470    3.000
 FSA      CAG    CAM    HAM     108.340    3.000
 FSA      CAG    CAM    OAC     109.470    3.000
 FSA      CAG    CAM    CAN     111.000    3.000
 FSA      HAM    CAM    OAC     109.470    3.000
 FSA      HAM    CAM    CAN     108.340    3.000
 FSA      OAC    CAM    CAN     109.470    3.000
 FSA      CAM    OAC    HOAC    109.470    3.000
 FSA      CAM    CAN    HAN     108.340    3.000
 FSA      CAM    CAN    OAD     109.470    3.000
 FSA      CAM    CAN    CAO     111.000    3.000
 FSA      HAN    CAN    OAD     109.470    3.000
 FSA      HAN    CAN    CAO     108.340    3.000
 FSA      OAD    CAN    CAO     109.470    3.000
 FSA      CAN    OAD    HOAD    109.470    3.000
 FSA      CAN    CAO    HAO     108.340    3.000
 FSA      CAN    CAO    OAE     109.470    3.000
 FSA      CAN    CAO    CAP     111.000    3.000
 FSA      HAO    CAO    OAE     109.470    3.000
 FSA      HAO    CAO    CAP     108.340    3.000
 FSA      OAE    CAO    CAP     109.470    3.000
 FSA      CAO    OAE    HOAE    109.470    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
 FSA      var_1    OAA    CAL    CAH    SAK        0.062   20.000   3
 FSA      var_2    CAL    CAH    SAK    CAI      179.968   20.000   1
 FSA      var_3    CAH    SAK    CAI    CAP     -179.978   20.000   1
 FSA      var_4    SAK    CAI    CAP    OAJ       60.030   20.000   1
 FSA      var_5    CAI    CAP    CAO    CAN      180.000   20.000   1
 FSA      var_6    CAI    CAP    OAF    HOAF      60.059   20.000   1
 FSA      var_7    CAI    CAP    OAJ    CAG      180.000   20.000   1
 FSA      var_8    CAP    OAJ    CAG    CAM      -60.000   20.000   1
 FSA      var_9    OAJ    CAG    CAM    CAN       60.000   20.000   3
 FSA      var_10   CAG    CAM    OAC    HOAC     -60.298   20.000   1
 FSA      var_11   CAG    CAM    CAN    CAO      -60.000   20.000   3
 FSA      var_12   CAM    CAN    OAD    HOAD     -60.442   20.000   1
 FSA      var_13   CAM    CAN    CAO    OAE      180.000   20.000   3
 FSA      var_14   CAN    CAO    OAE    HOAE      60.300   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
 FSA      chir_01  CAP    CAI    OAF    CAO       positiv
 FSA      chir_02  CAO    CAP    OAE    CAN       negativ
 FSA      chir_03  CAN    CAO    OAD    CAM       positiv
 FSA      chir_04  CAM    CAN    OAC    CAG       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
 FSA      plan-1    CAL       0.020
 FSA      plan-1    OAB       0.000
 FSA      plan-1    OAA       0.000
 FSA      plan-1    CAH       0.000
# ------------------------------------------------------
