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
YE6      YE6 '5-(2-chlorophenyl)furan-2-carbohydra' non-polymer        25  16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_YE6
#
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
 YE6           OAO    O    O         0.000      0.000    0.000    0.000
 YE6           CAE    C    C         0.000     -1.123   -0.345    0.319
 YE6           NAL    N    NH1       0.000     -1.303   -1.477    1.030
 YE6           H8     H    H         0.000     -2.235   -1.763    1.296
 YE6           NAM    N    NH2       0.000     -0.226   -2.235    1.391
 YE6           H9     H    H         0.000      0.696   -1.942    1.121
 YE6           HNAM   H    H         0.000     -0.370   -3.076    1.920
 YE6           CAA    C    CR5       0.000     -2.278    0.469   -0.067
 YE6           OAN    O    O2        0.000     -3.568    0.201    0.222
 YE6           CAB    C    CR15      0.000     -2.235    1.640   -0.793
 YE6           HAB    H    H         0.000     -1.350    2.129   -1.179
 YE6           CAC    C    CR15      0.000     -3.558    2.074   -0.934
 YE6           HAC    H    H         0.000     -3.891    2.964   -1.454
 YE6           CAD    C    CR5       0.000     -4.350    1.165   -0.293
 YE6           CAF    C    CR6       0.000     -5.821    1.228   -0.190
 YE6           CAG    C    CR6       0.000     -6.597    0.113   -0.521
 YE6           CLAP   CL   CL        0.000     -5.833   -1.351   -1.056
 YE6           CAK    C    CR16      0.000     -6.445    2.403    0.235
 YE6           HAK    H    H         0.000     -5.851    3.273    0.485
 YE6           CAJ    C    CR16      0.000     -7.821    2.453    0.334
 YE6           HAJ    H    H         0.000     -8.306    3.362    0.667
 YE6           CAI    C    CR16      0.000     -8.582    1.343    0.010
 YE6           HAI    H    H         0.000     -9.661    1.389    0.091
 YE6           CAH    C    CR16      0.000     -7.972    0.177   -0.416
 YE6           HAH    H    H         0.000     -8.575   -0.687   -0.668
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
 YE6      OAO    n/a    CAE    START
 YE6      CAE    OAO    CAA    .
 YE6      NAL    CAE    NAM    .
 YE6      H8     NAL    .      .
 YE6      NAM    NAL    HNAM   .
 YE6      H9     NAM    .      .
 YE6      HNAM   NAM    .      .
 YE6      CAA    CAE    CAB    .
 YE6      OAN    CAA    .      .
 YE6      CAB    CAA    CAC    .
 YE6      HAB    CAB    .      .
 YE6      CAC    CAB    CAD    .
 YE6      HAC    CAC    .      .
 YE6      CAD    CAC    CAF    .
 YE6      CAF    CAD    CAK    .
 YE6      CAG    CAF    CLAP   .
 YE6      CLAP   CAG    .      .
 YE6      CAK    CAF    CAJ    .
 YE6      HAK    CAK    .      .
 YE6      CAJ    CAK    CAI    .
 YE6      HAJ    CAJ    .      .
 YE6      CAI    CAJ    CAH    .
 YE6      HAI    CAI    .      .
 YE6      CAH    CAI    HAH    .
 YE6      HAH    CAH    .      END
 YE6      CAG    CAH    .    ADD
 YE6      CAD    OAN    .    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
 YE6      CLAP   CAG       single      1.795    0.020
 YE6      CAG    CAH       double      1.390    0.020
 YE6      CAG    CAF       single      1.487    0.020
 YE6      CAH    CAI       single      1.390    0.020
 YE6      HAH    CAH       single      1.083    0.020
 YE6      CAI    CAJ       double      1.390    0.020
 YE6      HAI    CAI       single      1.083    0.020
 YE6      CAJ    CAK       single      1.390    0.020
 YE6      HAJ    CAJ       single      1.083    0.020
 YE6      CAK    CAF       double      1.390    0.020
 YE6      HAK    CAK       single      1.083    0.020
 YE6      CAF    CAD       single      1.490    0.020
 YE6      CAD    OAN       single      1.370    0.020
 YE6      CAD    CAC       double      1.387    0.020
 YE6      OAN    CAA       single      1.370    0.020
 YE6      CAC    CAB       single      1.380    0.020
 YE6      HAC    CAC       single      1.083    0.020
 YE6      CAB    CAA       double      1.387    0.020
 YE6      HAB    CAB       single      1.083    0.020
 YE6      CAA    CAE       single      1.490    0.020
 YE6      CAE    OAO       double      1.220    0.020
 YE6      NAL    CAE       single      1.330    0.020
 YE6      NAM    NAL       single      1.400    0.020
 YE6      HNAM   NAM       single      1.010    0.020
 YE6      H8     NAL       single      1.010    0.020
 YE6      H9     NAM       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
 YE6      OAO    CAE    NAL     123.000    3.000
 YE6      OAO    CAE    CAA     120.500    3.000
 YE6      NAL    CAE    CAA     120.000    3.000
 YE6      CAE    NAL    H8      120.000    3.000
 YE6      CAE    NAL    NAM     120.000    3.000
 YE6      H8     NAL    NAM     120.000    3.000
 YE6      NAL    NAM    H9      120.000    3.000
 YE6      NAL    NAM    HNAM    120.000    3.000
 YE6      H9     NAM    HNAM    120.000    3.000
 YE6      CAE    CAA    OAN     108.000    3.000
 YE6      CAE    CAA    CAB     126.000    3.000
 YE6      OAN    CAA    CAB     108.000    3.000
 YE6      CAA    OAN    CAD     108.000    3.000
 YE6      CAA    CAB    HAB     126.000    3.000
 YE6      CAA    CAB    CAC     108.000    3.000
 YE6      HAB    CAB    CAC     126.000    3.000
 YE6      CAB    CAC    HAC     126.000    3.000
 YE6      CAB    CAC    CAD     108.000    3.000
 YE6      HAC    CAC    CAD     126.000    3.000
 YE6      CAC    CAD    CAF     126.000    3.000
 YE6      CAC    CAD    OAN     108.000    3.000
 YE6      CAF    CAD    OAN     126.000    3.000
 YE6      CAD    CAF    CAG     120.000    3.000
 YE6      CAD    CAF    CAK     120.000    3.000
 YE6      CAG    CAF    CAK     120.000    3.000
 YE6      CAF    CAG    CLAP    120.000    3.000
 YE6      CAF    CAG    CAH     120.000    3.000
 YE6      CLAP   CAG    CAH     120.000    3.000
 YE6      CAF    CAK    HAK     120.000    3.000
 YE6      CAF    CAK    CAJ     120.000    3.000
 YE6      HAK    CAK    CAJ     120.000    3.000
 YE6      CAK    CAJ    HAJ     120.000    3.000
 YE6      CAK    CAJ    CAI     120.000    3.000
 YE6      HAJ    CAJ    CAI     120.000    3.000
 YE6      CAJ    CAI    HAI     120.000    3.000
 YE6      CAJ    CAI    CAH     120.000    3.000
 YE6      HAI    CAI    CAH     120.000    3.000
 YE6      CAI    CAH    HAH     120.000    3.000
 YE6      CAI    CAH    CAG     120.000    3.000
 YE6      HAH    CAH    CAG     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
 YE6      CONST_1  OAO    CAE    NAL    NAM        0.000    0.000   0
 YE6      CONST_2  CAE    NAL    NAM    HNAM     179.986    0.000   0
 YE6      var_1    OAO    CAE    CAA    CAB        0.218   20.000   1
 YE6      CONST_3  CAE    CAA    OAN    CAD      180.000    0.000   0
 YE6      CONST_4  CAE    CAA    CAB    CAC      180.000    0.000   0
 YE6      CONST_5  CAA    CAB    CAC    CAD        0.000    0.000   0
 YE6      CONST_6  CAB    CAC    CAD    CAF      180.000    0.000   0
 YE6      CONST_7  CAC    CAD    OAN    CAA        0.000    0.000   0
 YE6      var_2    CAC    CAD    CAF    CAK      -50.071   20.000   1
 YE6      CONST_8  CAD    CAF    CAG    CLAP       0.000    0.000   0
 YE6      CONST_9  CAF    CAG    CAH    CAI        0.000    0.000   0
 YE6      CONST_10 CAD    CAF    CAK    CAJ      180.000    0.000   0
 YE6      CONST_11 CAF    CAK    CAJ    CAI        0.000    0.000   0
 YE6      CONST_12 CAK    CAJ    CAI    CAH        0.000    0.000   0
 YE6      CONST_13 CAJ    CAI    CAH    CAG        0.000    0.000   0
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
 YE6      plan-1    CAG       0.020
 YE6      plan-1    CLAP      0.020
 YE6      plan-1    CAH       0.020
 YE6      plan-1    CAF       0.020
 YE6      plan-1    CAI       0.020
 YE6      plan-1    CAJ       0.020
 YE6      plan-1    CAK       0.020
 YE6      plan-1    HAH       0.020
 YE6      plan-1    HAI       0.020
 YE6      plan-1    HAJ       0.020
 YE6      plan-1    HAK       0.020
 YE6      plan-1    CAD       0.020
 YE6      plan-2    CAD       0.020
 YE6      plan-2    CAF       0.020
 YE6      plan-2    OAN       0.020
 YE6      plan-2    CAC       0.020
 YE6      plan-2    CAB       0.020
 YE6      plan-2    CAA       0.020
 YE6      plan-2    HAC       0.020
 YE6      plan-2    HAB       0.020
 YE6      plan-2    CAE       0.020
 YE6      plan-3    CAE       0.020
 YE6      plan-3    CAA       0.020
 YE6      plan-3    OAO       0.020
 YE6      plan-3    NAL       0.020
 YE6      plan-3    H8        0.020
 YE6      plan-4    NAL       0.020
 YE6      plan-4    CAE       0.020
 YE6      plan-4    NAM       0.020
 YE6      plan-4    H8        0.020
 YE6      plan-4    H9        0.020
 YE6      plan-4    HNAM      0.020
 YE6      plan-5    NAM       0.020
 YE6      plan-5    NAL       0.020
 YE6      plan-5    HNAM      0.020
 YE6      plan-5    H9        0.020
 YE6      plan-5    H8        0.020
# ------------------------------------------------------
