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
DRX      DRX '"[(1S)-1-(5-CHLORO-1-BENZOTHIEN-3-YL' non-polymer        43  28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DRX
#
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
 DRX           OAX    O    O         0.000      0.000    0.000    0.000
 DRX           CAL    C    C         0.000      0.393   -1.107   -0.353
 DRX           NAK    N    NH1       0.000     -0.394   -2.249   -0.567
 DRX           HNAK   H    H         0.000      0.102   -3.078   -0.861
 DRX           CAW    C    CR6       0.000     -1.776   -2.384   -0.425
 DRX           CAJ    C    CR16      0.000     -2.544   -1.293   -0.031
 DRX           HAJ    H    H         0.000     -2.069   -0.339    0.165
 DRX           CAI    C    CR16      0.000     -3.925   -1.426    0.113
 DRX           HAI    H    H         0.000     -4.516   -0.573    0.420
 DRX           CAH    C    CR66      0.000     -4.557   -2.655   -0.137
 DRX           CAG    C    CR16      0.000     -5.946   -2.807    0.001
 DRX           HAG    H    H         0.000     -6.550   -1.962    0.307
 DRX           CAF    C    CR16      0.000     -6.556   -4.036   -0.251
 DRX           HAF    H    H         0.000     -7.628   -4.141   -0.140
 DRX           CAS    C    CR16      0.000     -5.788   -5.128   -0.646
 DRX           HAS    H    H         0.000     -6.263   -6.081   -0.842
 DRX           CAT    C    CR16      0.000     -4.406   -4.995   -0.790
 DRX           HAT    H    H         0.000     -3.815   -5.848   -1.098
 DRX           CAU    C    CR66      0.000     -3.775   -3.765   -0.539
 DRX           CAV    C    CR16      0.000     -2.386   -3.613   -0.678
 DRX           HAV    H    H         0.000     -1.782   -4.458   -0.986
 DRX           CAM    C    CH1       0.000      1.868   -1.368   -0.616
 DRX           HAM    H    H         0.000      1.947   -2.194   -1.337
 DRX           PAD    P    P         0.000      2.738    0.069   -1.302
 DRX           OAE    O    O         0.000      2.771    1.233   -0.379
 DRX           OAC    O    OH1       0.000      4.159   -0.560   -1.715
 DRX           HOAC   H    H         0.000      4.849    0.008   -2.085
 DRX           OAB    O    OH1       0.000      1.982    0.287   -2.705
 DRX           HOAB   H    H         0.000      2.229    1.026   -3.277
 DRX           CAN    C    CR5       0.000      2.586   -1.770    0.638
 DRX           CAO    C    CR56      0.000      3.271   -3.013    0.789
 DRX           CAY    C    CR15      0.000      2.637   -0.970    1.743
 DRX           HAY    H    H         0.000      2.173    0.007    1.810
 DRX           SBC    S    S2        0.000      3.522   -1.701    3.003
 DRX           CAZ    C    CR56      0.000      3.841   -3.110    2.061
 DRX           CBA    C    CR16      0.000      4.574   -4.248    2.455
 DRX           HBA    H    H         0.000      5.010   -4.306    3.444
 DRX           CBB    C    CR16      0.000      4.728   -5.297    1.548
 DRX           HBB    H    H         0.000      5.288   -6.178    1.837
 DRX           CAQ    C    CR6       0.000      4.171   -5.223    0.279
 DRX           CLR    CL   CL        0.000      4.376   -6.529   -0.825
 DRX           CAP    C    CR16      0.000      3.446   -4.094   -0.109
 DRX           HAP    H    H         0.000      3.015   -4.045   -1.101
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
 DRX      OAX    n/a    CAL    START
 DRX      CAL    OAX    CAM    .
 DRX      NAK    CAL    CAW    .
 DRX      HNAK   NAK    .      .
 DRX      CAW    NAK    CAJ    .
 DRX      CAJ    CAW    CAI    .
 DRX      HAJ    CAJ    .      .
 DRX      CAI    CAJ    CAH    .
 DRX      HAI    CAI    .      .
 DRX      CAH    CAI    CAU    .
 DRX      CAG    CAH    CAF    .
 DRX      HAG    CAG    .      .
 DRX      CAF    CAG    CAS    .
 DRX      HAF    CAF    .      .
 DRX      CAS    CAF    CAT    .
 DRX      HAS    CAS    .      .
 DRX      CAT    CAS    HAT    .
 DRX      HAT    CAT    .      .
 DRX      CAU    CAH    CAV    .
 DRX      CAV    CAU    HAV    .
 DRX      HAV    CAV    .      .
 DRX      CAM    CAL    CAN    .
 DRX      HAM    CAM    .      .
 DRX      PAD    CAM    OAB    .
 DRX      OAE    PAD    .      .
 DRX      OAC    PAD    HOAC   .
 DRX      HOAC   OAC    .      .
 DRX      OAB    PAD    HOAB   .
 DRX      HOAB   OAB    .      .
 DRX      CAN    CAM    CAY    .
 DRX      CAO    CAN    .      .
 DRX      CAY    CAN    SBC    .
 DRX      HAY    CAY    .      .
 DRX      SBC    CAY    CAZ    .
 DRX      CAZ    SBC    CBA    .
 DRX      CBA    CAZ    CBB    .
 DRX      HBA    CBA    .      .
 DRX      CBB    CBA    CAQ    .
 DRX      HBB    CBB    .      .
 DRX      CAQ    CBB    CAP    .
 DRX      CLR    CAQ    .      .
 DRX      CAP    CAQ    HAP    .
 DRX      HAP    CAP    .      END
 DRX      CAO    CAP    .    ADD
 DRX      CAO    CAZ    .    ADD
 DRX      CAW    CAV    .    ADD
 DRX      CAU    CAT    .    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
 DRX      CAO    CAN       single      1.490    0.020
 DRX      CAO    CAZ       double      1.490    0.020
 DRX      CAO    CAP       single      1.390    0.020
 DRX      CAP    CAQ       double      1.390    0.020
 DRX      HAP    CAP       single      1.083    0.020
 DRX      CAQ    CBB       single      1.390    0.020
 DRX      CLR    CAQ       single      1.795    0.020
 DRX      CBB    CBA       double      1.390    0.020
 DRX      HBB    CBB       single      1.083    0.020
 DRX      CBA    CAZ       single      1.390    0.020
 DRX      HBA    CBA       single      1.083    0.020
 DRX      CAZ    SBC       single      1.695    0.020
 DRX      SBC    CAY       single      1.745    0.020
 DRX      CAY    CAN       double      1.387    0.020
 DRX      HAY    CAY       single      1.083    0.020
 DRX      CAN    CAM       single      1.480    0.020
 DRX      CAM    CAL       single      1.500    0.020
 DRX      PAD    CAM       single      1.815    0.020
 DRX      HAM    CAM       single      1.099    0.020
 DRX      OAE    PAD       double      1.480    0.020
 DRX      OAB    PAD       single      1.610    0.020
 DRX      OAC    PAD       single      1.610    0.020
 DRX      HOAB   OAB       single      0.967    0.020
 DRX      HOAC   OAC       single      0.967    0.020
 DRX      CAL    OAX       double      1.220    0.020
 DRX      NAK    CAL       single      1.330    0.020
 DRX      CAW    NAK       single      1.350    0.020
 DRX      HNAK   NAK       single      1.010    0.020
 DRX      CAJ    CAW       double      1.390    0.020
 DRX      CAW    CAV       single      1.390    0.020
 DRX      CAV    CAU       double      1.390    0.020
 DRX      HAV    CAV       single      1.083    0.020
 DRX      CAU    CAH       single      1.490    0.020
 DRX      CAU    CAT       single      1.390    0.020
 DRX      CAT    CAS       double      1.390    0.020
 DRX      HAT    CAT       single      1.083    0.020
 DRX      CAS    CAF       single      1.390    0.020
 DRX      HAS    CAS       single      1.083    0.020
 DRX      CAF    CAG       double      1.390    0.020
 DRX      HAF    CAF       single      1.083    0.020
 DRX      CAG    CAH       single      1.390    0.020
 DRX      HAG    CAG       single      1.083    0.020
 DRX      CAH    CAI       double      1.390    0.020
 DRX      CAI    CAJ       single      1.390    0.020
 DRX      HAI    CAI       single      1.083    0.020
 DRX      HAJ    CAJ       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
 DRX      OAX    CAL    NAK     123.000    3.000
 DRX      OAX    CAL    CAM     120.500    3.000
 DRX      NAK    CAL    CAM     116.500    3.000
 DRX      CAL    NAK    HNAK    120.000    3.000
 DRX      CAL    NAK    CAW     120.000    3.000
 DRX      HNAK   NAK    CAW     120.000    3.000
 DRX      NAK    CAW    CAJ     120.000    3.000
 DRX      NAK    CAW    CAV     120.000    3.000
 DRX      CAJ    CAW    CAV     120.000    3.000
 DRX      CAW    CAJ    HAJ     120.000    3.000
 DRX      CAW    CAJ    CAI     120.000    3.000
 DRX      HAJ    CAJ    CAI     120.000    3.000
 DRX      CAJ    CAI    HAI     120.000    3.000
 DRX      CAJ    CAI    CAH     120.000    3.000
 DRX      HAI    CAI    CAH     120.000    3.000
 DRX      CAI    CAH    CAG     120.000    3.000
 DRX      CAI    CAH    CAU     120.000    3.000
 DRX      CAG    CAH    CAU     120.000    3.000
 DRX      CAH    CAG    HAG     120.000    3.000
 DRX      CAH    CAG    CAF     120.000    3.000
 DRX      HAG    CAG    CAF     120.000    3.000
 DRX      CAG    CAF    HAF     120.000    3.000
 DRX      CAG    CAF    CAS     120.000    3.000
 DRX      HAF    CAF    CAS     120.000    3.000
 DRX      CAF    CAS    HAS     120.000    3.000
 DRX      CAF    CAS    CAT     120.000    3.000
 DRX      HAS    CAS    CAT     120.000    3.000
 DRX      CAS    CAT    HAT     120.000    3.000
 DRX      CAS    CAT    CAU     120.000    3.000
 DRX      HAT    CAT    CAU     120.000    3.000
 DRX      CAH    CAU    CAV     120.000    3.000
 DRX      CAH    CAU    CAT     120.000    3.000
 DRX      CAV    CAU    CAT     120.000    3.000
 DRX      CAU    CAV    HAV     120.000    3.000
 DRX      CAU    CAV    CAW     120.000    3.000
 DRX      HAV    CAV    CAW     120.000    3.000
 DRX      CAL    CAM    HAM     108.810    3.000
 DRX      CAL    CAM    PAD     109.500    3.000
 DRX      CAL    CAM    CAN     109.500    3.000
 DRX      HAM    CAM    PAD     109.500    3.000
 DRX      HAM    CAM    CAN     109.470    3.000
 DRX      PAD    CAM    CAN     109.500    3.000
 DRX      CAM    PAD    OAE     109.500    3.000
 DRX      CAM    PAD    OAC     109.500    3.000
 DRX      CAM    PAD    OAB     109.500    3.000
 DRX      OAE    PAD    OAC     109.500    3.000
 DRX      OAE    PAD    OAB     109.500    3.000
 DRX      OAC    PAD    OAB     109.500    3.000
 DRX      PAD    OAC    HOAC    120.000    3.000
 DRX      PAD    OAB    HOAB    120.000    3.000
 DRX      CAM    CAN    CAO     108.000    3.000
 DRX      CAM    CAN    CAY     108.000    3.000
 DRX      CAO    CAN    CAY     108.000    3.000
 DRX      CAN    CAO    CAP     126.000    3.000
 DRX      CAN    CAO    CAZ     108.000    3.000
 DRX      CAP    CAO    CAZ     120.000    3.000
 DRX      CAN    CAY    HAY     126.000    3.000
 DRX      CAN    CAY    SBC     108.000    3.000
 DRX      HAY    CAY    SBC     108.000    3.000
 DRX      CAY    SBC    CAZ      92.458    3.000
 DRX      SBC    CAZ    CBA     120.000    3.000
 DRX      SBC    CAZ    CAO     120.000    3.000
 DRX      CBA    CAZ    CAO     120.000    3.000
 DRX      CAZ    CBA    HBA     120.000    3.000
 DRX      CAZ    CBA    CBB     120.000    3.000
 DRX      HBA    CBA    CBB     120.000    3.000
 DRX      CBA    CBB    HBB     120.000    3.000
 DRX      CBA    CBB    CAQ     120.000    3.000
 DRX      HBB    CBB    CAQ     120.000    3.000
 DRX      CBB    CAQ    CLR     120.000    3.000
 DRX      CBB    CAQ    CAP     120.000    3.000
 DRX      CLR    CAQ    CAP     120.000    3.000
 DRX      CAQ    CAP    HAP     120.000    3.000
 DRX      CAQ    CAP    CAO     120.000    3.000
 DRX      HAP    CAP    CAO     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
 DRX      CONST_1  OAX    CAL    NAK    CAW        0.000    0.000   0
 DRX      var_1    CAL    NAK    CAW    CAJ        0.369   20.000   1
 DRX      CONST_2  NAK    CAW    CAV    CAU      180.000    0.000   0
 DRX      CONST_3  NAK    CAW    CAJ    CAI      180.000    0.000   0
 DRX      CONST_4  CAW    CAJ    CAI    CAH        0.000    0.000   0
 DRX      CONST_5  CAJ    CAI    CAH    CAU        0.000    0.000   0
 DRX      CONST_6  CAI    CAH    CAG    CAF      180.000    0.000   0
 DRX      CONST_7  CAH    CAG    CAF    CAS        0.000    0.000   0
 DRX      CONST_8  CAG    CAF    CAS    CAT        0.000    0.000   0
 DRX      CONST_9  CAF    CAS    CAT    CAU        0.000    0.000   0
 DRX      CONST_10 CAI    CAH    CAU    CAV        0.000    0.000   0
 DRX      CONST_11 CAH    CAU    CAT    CAS        0.000    0.000   0
 DRX      CONST_12 CAH    CAU    CAV    CAW        0.000    0.000   0
 DRX      var_2    OAX    CAL    CAM    CAN       87.575   20.000   3
 DRX      var_3    CAL    CAM    PAD    OAB      -62.716   20.000   1
 DRX      var_4    CAM    PAD    OAC    HOAC    -177.669   20.000   1
 DRX      var_5    CAM    PAD    OAB    HOAB     177.759   20.000   1
 DRX      var_6    CAL    CAM    CAN    CAY      -59.317   20.000   1
 DRX      CONST_13 CAM    CAN    CAO    CAP        0.000    0.000   0
 DRX      CONST_14 CAN    CAO    CAP    CAQ      180.000    0.000   0
 DRX      CONST_15 CAN    CAO    CAZ    SBC        0.000    0.000   0
 DRX      CONST_16 CAM    CAN    CAY    SBC      180.000    0.000   0
 DRX      CONST_17 CAN    CAY    SBC    CAZ        0.000    0.000   0
 DRX      CONST_18 CAY    SBC    CAZ    CBA      180.000    0.000   0
 DRX      CONST_19 SBC    CAZ    CBA    CBB      180.000    0.000   0
 DRX      CONST_20 CAZ    CBA    CBB    CAQ        0.000    0.000   0
 DRX      CONST_21 CBA    CBB    CAQ    CAP        0.000    0.000   0
 DRX      CONST_22 CBB    CAQ    CAP    CAO        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
 DRX      chir_01  CAM    CAN    PAD    CAL       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
 DRX      plan-1    CAO       0.020
 DRX      plan-1    CAP       0.020
 DRX      plan-1    CAZ       0.020
 DRX      plan-1    CAN       0.020
 DRX      plan-1    SBC       0.020
 DRX      plan-1    CAY       0.020
 DRX      plan-1    CAQ       0.020
 DRX      plan-1    HAP       0.020
 DRX      plan-1    CBB       0.020
 DRX      plan-1    CBA       0.020
 DRX      plan-1    CLR       0.020
 DRX      plan-1    HBB       0.020
 DRX      plan-1    HBA       0.020
 DRX      plan-1    HAY       0.020
 DRX      plan-1    CAM       0.020
 DRX      plan-2    CAL       0.020
 DRX      plan-2    CAM       0.020
 DRX      plan-2    OAX       0.020
 DRX      plan-2    NAK       0.020
 DRX      plan-2    HNAK      0.020
 DRX      plan-3    NAK       0.020
 DRX      plan-3    CAL       0.020
 DRX      plan-3    CAW       0.020
 DRX      plan-3    HNAK      0.020
 DRX      plan-4    CAW       0.020
 DRX      plan-4    NAK       0.020
 DRX      plan-4    CAV       0.020
 DRX      plan-4    CAJ       0.020
 DRX      plan-4    CAI       0.020
 DRX      plan-4    CAU       0.020
 DRX      plan-4    HAV       0.020
 DRX      plan-4    CAT       0.020
 DRX      plan-4    CAH       0.020
 DRX      plan-4    CAS       0.020
 DRX      plan-4    CAF       0.020
 DRX      plan-4    CAG       0.020
 DRX      plan-4    HAT       0.020
 DRX      plan-4    HAS       0.020
 DRX      plan-4    HAF       0.020
 DRX      plan-4    HAG       0.020
 DRX      plan-4    HAI       0.020
 DRX      plan-4    HAJ       0.020
 DRX      plan-4    HNAK      0.020
# ------------------------------------------------------
