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
RXC      RXC '"(1S)-1-(3-chlorophenyl)-2-oxo-2-[(1' non-polymer        41  28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_RXC
#
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
 RXC           CLAG   CL   CL        0.000      0.000    0.000    0.000
 RXC           CAT    C    CR6       0.000     -1.441   -0.043    0.967
 RXC           CAJ    C    CR16      0.000     -1.583    0.824    2.037
 RXC           HAJ    H    H         0.000     -0.795    1.529    2.271
 RXC           CAH    C    CR16      0.000     -2.730    0.790    2.806
 RXC           HAH    H    H         0.000     -2.841    1.468    3.643
 RXC           CAK    C    CR16      0.000     -3.737   -0.109    2.507
 RXC           HAK    H    H         0.000     -4.636   -0.135    3.111
 RXC           CAN    C    CR16      0.000     -2.448   -0.945    0.671
 RXC           HAN    H    H         0.000     -2.335   -1.629   -0.161
 RXC           CAU    C    CR6       0.000     -3.597   -0.974    1.438
 RXC           CBB    C    CH1       0.000     -4.695   -1.953    1.113
 RXC           HBB    H    H         0.000     -5.342   -2.059    1.995
 RXC           OAQ    O    O2       -0.500     -4.159   -3.302    0.751
 RXC           CAR    C    C         0.000     -4.826   -4.330    1.004
 RXC           CAA    C    CH3       0.000     -4.282   -5.688    0.638
 RXC           HAAB   H    H         0.000     -5.086   -6.346    0.427
 RXC           HAAA   H    H         0.000     -3.662   -5.604   -0.217
 RXC           HAA    H    H         0.000     -3.716   -6.073    1.447
 RXC           OAB    O    O        -0.500     -5.942   -4.232    1.559
 RXC           CAS    C    C         0.000     -5.522   -1.420   -0.029
 RXC           OAC    O    O         0.000     -5.537   -2.005   -1.091
 RXC           NAO    N    NH1       0.000     -6.244   -0.293    0.131
 RXC           HNAO   H    H         0.000     -6.177    0.232    0.991
 RXC           CAV    C    CR6       0.000     -7.081    0.146   -0.887
 RXC           CBA    C    CR66      0.000     -8.294    0.771   -0.584
 RXC           CAY    C    CR6       0.000     -8.728    0.984    0.806
 RXC           OAF    O    O         0.000     -8.041    0.622    1.739
 RXC           CAW    C    CR6       0.000    -10.045    1.657    1.032
 RXC           OAD    O    O         0.000    -10.438    1.848    2.164
 RXC           NAP    N    NR16      0.000    -10.793    2.053   -0.011
 RXC           HNAP   H    H         0.000    -11.704    2.519    0.179
 RXC           CAL    C    CR16      0.000     -6.719   -0.033   -2.222
 RXC           HAL    H    H         0.000     -5.781   -0.516   -2.466
 RXC           CAI    C    CR16      0.000     -7.550    0.404   -3.233
 RXC           HAI    H    H         0.000     -7.256    0.259   -4.265
 RXC           CAM    C    CR16      0.000     -8.755    1.026   -2.945
 RXC           HAM    H    H         0.000     -9.397    1.363   -3.750
 RXC           CAZ    C    CR66      0.000     -9.139    1.216   -1.625
 RXC           CAX    C    CR6       0.000    -10.416    1.874   -1.286
 RXC           OAE    O    O         0.000    -11.143    2.256   -2.181
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
 RXC      CLAG   n/a    CAT    START
 RXC      CAT    CLAG   CAN    .
 RXC      CAJ    CAT    CAH    .
 RXC      HAJ    CAJ    .      .
 RXC      CAH    CAJ    CAK    .
 RXC      HAH    CAH    .      .
 RXC      CAK    CAH    HAK    .
 RXC      HAK    CAK    .      .
 RXC      CAN    CAT    CAU    .
 RXC      HAN    CAN    .      .
 RXC      CAU    CAN    CBB    .
 RXC      CBB    CAU    CAS    .
 RXC      HBB    CBB    .      .
 RXC      OAQ    CBB    CAR    .
 RXC      CAR    OAQ    OAB    .
 RXC      CAA    CAR    HAA    .
 RXC      HAAB   CAA    .      .
 RXC      HAAA   CAA    .      .
 RXC      HAA    CAA    .      .
 RXC      OAB    CAR    .      .
 RXC      CAS    CBB    NAO    .
 RXC      OAC    CAS    .      .
 RXC      NAO    CAS    CAV    .
 RXC      HNAO   NAO    .      .
 RXC      CAV    NAO    CAL    .
 RXC      CBA    CAV    CAY    .
 RXC      CAY    CBA    CAW    .
 RXC      OAF    CAY    .      .
 RXC      CAW    CAY    NAP    .
 RXC      OAD    CAW    .      .
 RXC      NAP    CAW    HNAP   .
 RXC      HNAP   NAP    .      .
 RXC      CAL    CAV    CAI    .
 RXC      HAL    CAL    .      .
 RXC      CAI    CAL    CAM    .
 RXC      HAI    CAI    .      .
 RXC      CAM    CAI    CAZ    .
 RXC      HAM    CAM    .      .
 RXC      CAZ    CAM    CAX    .
 RXC      CAX    CAZ    OAE    .
 RXC      OAE    CAX    .      END
 RXC      CAX    NAP    .    ADD
 RXC      CAZ    CBA    .    ADD
 RXC      CAU    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
 RXC      OAE    CAX       double      1.250    0.020
 RXC      CAX    NAP       single      1.337    0.020
 RXC      CAX    CAZ       single      1.490    0.020
 RXC      NAP    CAW       single      1.337    0.020
 RXC      OAD    CAW       double      1.250    0.020
 RXC      CAW    CAY       single      1.487    0.020
 RXC      CAZ    CBA       double      1.490    0.020
 RXC      CAZ    CAM       single      1.390    0.020
 RXC      CAY    CBA       single      1.490    0.020
 RXC      CBA    CAV       single      1.490    0.020
 RXC      OAF    CAY       double      1.250    0.020
 RXC      CAM    CAI       double      1.390    0.020
 RXC      CAI    CAL       single      1.390    0.020
 RXC      CAL    CAV       double      1.390    0.020
 RXC      CAV    NAO       single      1.350    0.020
 RXC      NAO    CAS       single      1.330    0.020
 RXC      OAC    CAS       double      1.220    0.020
 RXC      CAS    CBB       single      1.500    0.020
 RXC      OAQ    CBB       single      1.426    0.020
 RXC      CBB    CAU       single      1.480    0.020
 RXC      CAR    OAQ       deloc       1.454    0.020
 RXC      OAB    CAR       deloc       1.220    0.020
 RXC      CAA    CAR       single      1.500    0.020
 RXC      CAU    CAK       double      1.390    0.020
 RXC      CAU    CAN       single      1.390    0.020
 RXC      CAK    CAH       single      1.390    0.020
 RXC      CAH    CAJ       double      1.390    0.020
 RXC      CAJ    CAT       single      1.390    0.020
 RXC      CAT    CLAG      single      1.795    0.020
 RXC      CAN    CAT       double      1.390    0.020
 RXC      HNAP   NAP       single      1.040    0.020
 RXC      HAM    CAM       single      1.083    0.020
 RXC      HAI    CAI       single      1.083    0.020
 RXC      HAL    CAL       single      1.083    0.020
 RXC      HNAO   NAO       single      1.010    0.020
 RXC      HBB    CBB       single      1.099    0.020
 RXC      HAA    CAA       single      1.059    0.020
 RXC      HAAA   CAA       single      1.059    0.020
 RXC      HAAB   CAA       single      1.059    0.020
 RXC      HAK    CAK       single      1.083    0.020
 RXC      HAH    CAH       single      1.083    0.020
 RXC      HAJ    CAJ       single      1.083    0.020
 RXC      HAN    CAN       single      1.083    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
 RXC      CLAG   CAT    CAJ     120.000    3.000
 RXC      CLAG   CAT    CAN     120.000    3.000
 RXC      CAJ    CAT    CAN     120.000    3.000
 RXC      CAT    CAJ    HAJ     120.000    3.000
 RXC      CAT    CAJ    CAH     120.000    3.000
 RXC      HAJ    CAJ    CAH     120.000    3.000
 RXC      CAJ    CAH    HAH     120.000    3.000
 RXC      CAJ    CAH    CAK     120.000    3.000
 RXC      HAH    CAH    CAK     120.000    3.000
 RXC      CAH    CAK    HAK     120.000    3.000
 RXC      CAH    CAK    CAU     120.000    3.000
 RXC      HAK    CAK    CAU     120.000    3.000
 RXC      CAT    CAN    HAN     120.000    3.000
 RXC      CAT    CAN    CAU     120.000    3.000
 RXC      HAN    CAN    CAU     120.000    3.000
 RXC      CAN    CAU    CBB     120.000    3.000
 RXC      CAN    CAU    CAK     120.000    3.000
 RXC      CBB    CAU    CAK     120.000    3.000
 RXC      CAU    CBB    HBB     109.470    3.000
 RXC      CAU    CBB    OAQ     109.470    3.000
 RXC      CAU    CBB    CAS     109.500    3.000
 RXC      HBB    CBB    OAQ     109.470    3.000
 RXC      HBB    CBB    CAS     108.810    3.000
 RXC      OAQ    CBB    CAS     109.470    3.000
 RXC      CBB    OAQ    CAR     111.800    3.000
 RXC      OAQ    CAR    CAA     120.000    3.000
 RXC      OAQ    CAR    OAB     119.000    3.000
 RXC      CAA    CAR    OAB     123.000    3.000
 RXC      CAR    CAA    HAAB    109.470    3.000
 RXC      CAR    CAA    HAAA    109.470    3.000
 RXC      CAR    CAA    HAA     109.470    3.000
 RXC      HAAB   CAA    HAAA    109.470    3.000
 RXC      HAAB   CAA    HAA     109.470    3.000
 RXC      HAAA   CAA    HAA     109.470    3.000
 RXC      CBB    CAS    OAC     120.500    3.000
 RXC      CBB    CAS    NAO     116.500    3.000
 RXC      OAC    CAS    NAO     123.000    3.000
 RXC      CAS    NAO    HNAO    120.000    3.000
 RXC      CAS    NAO    CAV     120.000    3.000
 RXC      HNAO   NAO    CAV     120.000    3.000
 RXC      NAO    CAV    CBA     120.000    3.000
 RXC      NAO    CAV    CAL     120.000    3.000
 RXC      CBA    CAV    CAL     120.000    3.000
 RXC      CAV    CBA    CAY     120.000    3.000
 RXC      CAV    CBA    CAZ     120.000    3.000
 RXC      CAY    CBA    CAZ     120.000    3.000
 RXC      CBA    CAY    OAF     120.000    3.000
 RXC      CBA    CAY    CAW     120.000    3.000
 RXC      OAF    CAY    CAW     120.000    3.000
 RXC      CAY    CAW    OAD     120.000    3.000
 RXC      CAY    CAW    NAP     120.000    3.000
 RXC      OAD    CAW    NAP     120.000    3.000
 RXC      CAW    NAP    HNAP    120.000    3.000
 RXC      CAW    NAP    CAX     120.000    3.000
 RXC      HNAP   NAP    CAX     120.000    3.000
 RXC      CAV    CAL    HAL     120.000    3.000
 RXC      CAV    CAL    CAI     120.000    3.000
 RXC      HAL    CAL    CAI     120.000    3.000
 RXC      CAL    CAI    HAI     120.000    3.000
 RXC      CAL    CAI    CAM     120.000    3.000
 RXC      HAI    CAI    CAM     120.000    3.000
 RXC      CAI    CAM    HAM     120.000    3.000
 RXC      CAI    CAM    CAZ     120.000    3.000
 RXC      HAM    CAM    CAZ     120.000    3.000
 RXC      CAM    CAZ    CAX     120.000    3.000
 RXC      CAM    CAZ    CBA     120.000    3.000
 RXC      CAX    CAZ    CBA     120.000    3.000
 RXC      CAZ    CAX    OAE     120.000    3.000
 RXC      CAZ    CAX    NAP     120.000    3.000
 RXC      OAE    CAX    NAP     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
 RXC      CONST_1  CLAG   CAT    CAJ    CAH      180.000    0.000   0
 RXC      CONST_2  CAT    CAJ    CAH    CAK        0.000    0.000   0
 RXC      CONST_3  CAJ    CAH    CAK    CAU        0.000    0.000   0
 RXC      CONST_4  CLAG   CAT    CAN    CAU      180.000    0.000   0
 RXC      CONST_5  CAT    CAN    CAU    CBB      180.000    0.000   0
 RXC      CONST_6  CAN    CAU    CAK    CAH        0.000    0.000   0
 RXC      var_1    CAN    CAU    CBB    CAS      -80.281   20.000   1
 RXC      var_2    CAU    CBB    OAQ    CAR      149.392   20.000   1
 RXC      var_3    CBB    OAQ    CAR    OAB       -0.001   20.000   1
 RXC      var_4    OAQ    CAR    CAA    HAA       90.047   20.000   1
 RXC      var_5    CAU    CBB    CAS    NAO      -64.971   20.000   3
 RXC      CONST_7  CBB    CAS    NAO    CAV      180.000    0.000   0
 RXC      var_6    CAS    NAO    CAV    CAL      -35.064   20.000   1
 RXC      CONST_8  NAO    CAV    CBA    CAY        0.000    0.000   0
 RXC      CONST_9  CAV    CBA    CAY    CAW      180.000    0.000   0
 RXC      CONST_10 CBA    CAY    CAW    NAP        0.000    0.000   0
 RXC      CONST_11 CAY    CAW    NAP    CAX        0.000    0.000   0
 RXC      CONST_12 NAO    CAV    CAL    CAI      180.000    0.000   0
 RXC      CONST_13 CAV    CAL    CAI    CAM        0.000    0.000   0
 RXC      CONST_14 CAL    CAI    CAM    CAZ        0.000    0.000   0
 RXC      CONST_15 CAI    CAM    CAZ    CAX      180.000    0.000   0
 RXC      CONST_16 CAM    CAZ    CBA    CAV        0.000    0.000   0
 RXC      CONST_17 CAM    CAZ    CAX    OAE        0.000    0.000   0
 RXC      CONST_18 CAZ    CAX    NAP    CAW        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
 RXC      chir_01  CBB    CAS    OAQ    CAU       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
 RXC      plan-1    CAX       0.020
 RXC      plan-1    OAE       0.020
 RXC      plan-1    NAP       0.020
 RXC      plan-1    CAZ       0.020
 RXC      plan-1    CAW       0.020
 RXC      plan-1    CAY       0.020
 RXC      plan-1    HNAP      0.020
 RXC      plan-1    OAD       0.020
 RXC      plan-1    CBA       0.020
 RXC      plan-1    CAM       0.020
 RXC      plan-1    CAI       0.020
 RXC      plan-1    CAL       0.020
 RXC      plan-1    CAV       0.020
 RXC      plan-1    OAF       0.020
 RXC      plan-1    HAM       0.020
 RXC      plan-1    HAI       0.020
 RXC      plan-1    HAL       0.020
 RXC      plan-1    NAO       0.020
 RXC      plan-1    HNAO      0.020
 RXC      plan-2    NAO       0.020
 RXC      plan-2    CAV       0.020
 RXC      plan-2    CAS       0.020
 RXC      plan-2    HNAO      0.020
 RXC      plan-3    CAS       0.020
 RXC      plan-3    NAO       0.020
 RXC      plan-3    OAC       0.020
 RXC      plan-3    CBB       0.020
 RXC      plan-3    HNAO      0.020
 RXC      plan-4    CAR       0.020
 RXC      plan-4    OAQ       0.020
 RXC      plan-4    OAB       0.020
 RXC      plan-4    CAA       0.020
 RXC      plan-5    CAU       0.020
 RXC      plan-5    CBB       0.020
 RXC      plan-5    CAK       0.020
 RXC      plan-5    CAN       0.020
 RXC      plan-5    CAH       0.020
 RXC      plan-5    CAJ       0.020
 RXC      plan-5    CAT       0.020
 RXC      plan-5    HAK       0.020
 RXC      plan-5    HAH       0.020
 RXC      plan-5    HAJ       0.020
 RXC      plan-5    CLAG      0.020
 RXC      plan-5    HAN       0.020
# ------------------------------------------------------
