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
A04      A04 '5-[2-(TRIFLUOROMETHOXY)PHENYL]-2-FUR' non-polymer        25  19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_A04
#
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
 A04           FAM    F    F         0.000      0.000    0.000    0.000
 A04           CAL    C    CT        0.000     -0.893    0.760   -0.764
 A04           FAN    F    F         0.000     -0.869    0.313   -2.090
 A04           FAO    F    F         0.000     -0.515    2.106   -0.718
 A04           OAS    O    O2        0.000     -2.213    0.616   -0.236
 A04           CAJ    C    CR6       0.000     -2.733   -0.637   -0.208
 A04           CAI    C    CR16      0.000     -1.989   -1.709   -0.672
 A04           HAI    H    H         0.000     -0.988   -1.548   -1.054
 A04           CAF    C    CR16      0.000     -2.521   -2.985   -0.648
 A04           HAF    H    H         0.000     -1.936   -3.819   -1.015
 A04           CAH    C    CR16      0.000     -3.797   -3.202   -0.156
 A04           HAH    H    H         0.000     -4.206   -4.204   -0.141
 A04           CAK    C    CR16      0.000     -4.549   -2.146    0.315
 A04           HAK    H    H         0.000     -5.547   -2.320    0.700
 A04           CAG    C    CR6       0.000     -4.023   -0.853    0.296
 A04           CAC    C    CR5       0.000     -4.823    0.281    0.798
 A04           OAP    O    O2        0.000     -4.406    1.205    1.680
 A04           CAE    C    CR15      0.000     -6.122    0.568    0.444
 A04           HAE    H    H         0.000     -6.739    0.011   -0.250
 A04           CAD    C    CR15      0.000     -6.493    1.716    1.150
 A04           HAD    H    H         0.000     -7.453    2.216    1.110
 A04           CAA    C    CR5       0.000     -5.402    2.089    1.907
 A04           CAB    C    C         0.000     -5.336    3.241    2.804
 A04           OAQ    O    OC       -0.500     -4.288    3.475    3.446
 A04           OAR    O    OC       -0.500     -6.329    3.992    2.933
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
 A04      FAM    n/a    CAL    START
 A04      CAL    FAM    OAS    .
 A04      FAN    CAL    .      .
 A04      FAO    CAL    .      .
 A04      OAS    CAL    CAJ    .
 A04      CAJ    OAS    CAG    .
 A04      CAI    CAJ    CAF    .
 A04      HAI    CAI    .      .
 A04      CAF    CAI    CAH    .
 A04      HAF    CAF    .      .
 A04      CAH    CAF    CAK    .
 A04      HAH    CAH    .      .
 A04      CAK    CAH    HAK    .
 A04      HAK    CAK    .      .
 A04      CAG    CAJ    CAC    .
 A04      CAC    CAG    CAE    .
 A04      OAP    CAC    .      .
 A04      CAE    CAC    CAD    .
 A04      HAE    CAE    .      .
 A04      CAD    CAE    CAA    .
 A04      HAD    CAD    .      .
 A04      CAA    CAD    CAB    .
 A04      CAB    CAA    OAR    .
 A04      OAQ    CAB    .      .
 A04      OAR    CAB    .      END
 A04      CAA    OAP    .    ADD
 A04      CAG    CAK    .    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
 A04      OAQ    CAB       deloc       1.250    0.020
 A04      OAR    CAB       deloc       1.250    0.020
 A04      CAB    CAA       single      1.490    0.020
 A04      CAA    OAP       single      1.370    0.020
 A04      CAA    CAD       double      1.387    0.020
 A04      OAP    CAC       single      1.370    0.020
 A04      CAD    CAE       single      1.380    0.020
 A04      HAD    CAD       single      1.083    0.020
 A04      CAE    CAC       double      1.387    0.020
 A04      HAE    CAE       single      1.083    0.020
 A04      CAC    CAG       single      1.490    0.020
 A04      CAG    CAK       single      1.390    0.020
 A04      CAG    CAJ       double      1.487    0.020
 A04      CAK    CAH       double      1.390    0.020
 A04      HAK    CAK       single      1.083    0.020
 A04      CAH    CAF       single      1.390    0.020
 A04      HAH    CAH       single      1.083    0.020
 A04      CAF    CAI       double      1.390    0.020
 A04      HAF    CAF       single      1.083    0.020
 A04      CAI    CAJ       single      1.390    0.020
 A04      HAI    CAI       single      1.083    0.020
 A04      CAJ    OAS       single      1.370    0.020
 A04      OAS    CAL       single      1.426    0.020
 A04      FAN    CAL       single      1.320    0.020
 A04      FAO    CAL       single      1.320    0.020
 A04      CAL    FAM       single      1.320    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
 A04      FAM    CAL    FAN     109.470    3.000
 A04      FAM    CAL    FAO     109.470    3.000
 A04      FAM    CAL    OAS     109.500    3.000
 A04      FAN    CAL    FAO     109.470    3.000
 A04      FAN    CAL    OAS     109.500    3.000
 A04      FAO    CAL    OAS     109.500    3.000
 A04      CAL    OAS    CAJ     120.000    3.000
 A04      OAS    CAJ    CAI     120.000    3.000
 A04      OAS    CAJ    CAG     120.000    3.000
 A04      CAI    CAJ    CAG     120.000    3.000
 A04      CAJ    CAI    HAI     120.000    3.000
 A04      CAJ    CAI    CAF     120.000    3.000
 A04      HAI    CAI    CAF     120.000    3.000
 A04      CAI    CAF    HAF     120.000    3.000
 A04      CAI    CAF    CAH     120.000    3.000
 A04      HAF    CAF    CAH     120.000    3.000
 A04      CAF    CAH    HAH     120.000    3.000
 A04      CAF    CAH    CAK     120.000    3.000
 A04      HAH    CAH    CAK     120.000    3.000
 A04      CAH    CAK    HAK     120.000    3.000
 A04      CAH    CAK    CAG     120.000    3.000
 A04      HAK    CAK    CAG     120.000    3.000
 A04      CAJ    CAG    CAC     120.000    3.000
 A04      CAJ    CAG    CAK     120.000    3.000
 A04      CAC    CAG    CAK     120.000    3.000
 A04      CAG    CAC    OAP     126.000    3.000
 A04      CAG    CAC    CAE     126.000    3.000
 A04      OAP    CAC    CAE     108.000    3.000
 A04      CAC    OAP    CAA     108.000    3.000
 A04      CAC    CAE    HAE     126.000    3.000
 A04      CAC    CAE    CAD     108.000    3.000
 A04      HAE    CAE    CAD     126.000    3.000
 A04      CAE    CAD    HAD     126.000    3.000
 A04      CAE    CAD    CAA     108.000    3.000
 A04      HAD    CAD    CAA     126.000    3.000
 A04      CAD    CAA    CAB     126.000    3.000
 A04      CAD    CAA    OAP     108.000    3.000
 A04      CAB    CAA    OAP     108.000    3.000
 A04      CAA    CAB    OAQ     120.000    3.000
 A04      CAA    CAB    OAR     120.000    3.000
 A04      OAQ    CAB    OAR     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
 A04      var_1    FAM    CAL    OAS    CAJ      -60.044   20.000   1
 A04      var_2    CAL    OAS    CAJ    CAG     -179.996   20.000   1
 A04      CONST_1  OAS    CAJ    CAI    CAF      180.000    0.000   0
 A04      CONST_2  CAJ    CAI    CAF    CAH        0.000    0.000   0
 A04      CONST_3  CAI    CAF    CAH    CAK        0.000    0.000   0
 A04      CONST_4  CAF    CAH    CAK    CAG        0.000    0.000   0
 A04      CONST_5  OAS    CAJ    CAG    CAC        0.000    0.000   0
 A04      CONST_6  CAJ    CAG    CAK    CAH        0.000    0.000   0
 A04      var_3    CAJ    CAG    CAC    CAE      129.899   20.000   1
 A04      CONST_7  CAG    CAC    OAP    CAA      180.000    0.000   0
 A04      CONST_8  CAG    CAC    CAE    CAD      180.000    0.000   0
 A04      CONST_9  CAC    CAE    CAD    CAA        0.000    0.000   0
 A04      CONST_10 CAE    CAD    CAA    CAB      180.000    0.000   0
 A04      CONST_11 CAD    CAA    OAP    CAC        0.000    0.000   0
 A04      var_4    CAD    CAA    CAB    OAR       -0.204   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
 A04      chir_01  CAL    OAS    FAN    FAO       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
 A04      plan-1    CAB       0.020
 A04      plan-1    OAQ       0.020
 A04      plan-1    OAR       0.020
 A04      plan-1    CAA       0.020
 A04      plan-2    CAA       0.020
 A04      plan-2    CAB       0.020
 A04      plan-2    OAP       0.020
 A04      plan-2    CAD       0.020
 A04      plan-2    CAE       0.020
 A04      plan-2    CAC       0.020
 A04      plan-2    HAD       0.020
 A04      plan-2    HAE       0.020
 A04      plan-2    CAG       0.020
 A04      plan-3    CAG       0.020
 A04      plan-3    CAC       0.020
 A04      plan-3    CAK       0.020
 A04      plan-3    CAJ       0.020
 A04      plan-3    CAH       0.020
 A04      plan-3    CAF       0.020
 A04      plan-3    CAI       0.020
 A04      plan-3    HAK       0.020
 A04      plan-3    HAH       0.020
 A04      plan-3    HAF       0.020
 A04      plan-3    HAI       0.020
 A04      plan-3    OAS       0.020
# ------------------------------------------------------
