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
X7E      X7E '(4R)-5-[(S)-(3,4-DIFLUOROPHENYL)(HYD' non-polymer        44  26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_X7E
#
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
 X7E           SAE    S    S1        0.000      0.000    0.000    0.000
 X7E           CAR    C    CR6       0.000     -1.670    0.020    0.375
 X7E           NAZ    N    NR6       0.000     -2.156   -0.887    1.232
 X7E           CAB    C    CH3       0.000     -1.229   -1.861    1.813
 X7E           HAB3   H    H         0.000     -0.277   -1.414    1.932
 X7E           HAB2   H    H         0.000     -1.593   -2.175    2.756
 X7E           HAB1   H    H         0.000     -1.148   -2.698    1.169
 X7E           CAP    C    CR6       0.000     -3.491   -0.952    1.597
 X7E           CAA    C    CH3       0.000     -3.941   -2.011    2.570
 X7E           HAA3   H    H         0.000     -3.268   -2.829    2.537
 X7E           HAA2   H    H         0.000     -3.958   -1.607    3.549
 X7E           HAA1   H    H         0.000     -4.912   -2.342    2.307
 X7E           NAO    N    NR16      0.000     -2.461    0.948   -0.201
 X7E           HAO    H    H         0.000     -2.067    1.648   -0.862
 X7E           CAY    C    CH1       0.000     -3.895    0.946    0.128
 X7E           HAY    H    H         0.000     -4.457    0.818   -0.807
 X7E           CAX    C    CR6       0.000     -4.238    2.301    0.692
 X7E           CAK    C    CR16      0.000     -3.712    2.696    1.908
 X7E           HAK    H    H         0.000     -3.053    2.032    2.453
 X7E           CAH    C    CR16      0.000     -4.025    3.939    2.429
 X7E           HAH    H    H         0.000     -3.612    4.246    3.382
 X7E           CAI    C    CR16      0.000     -4.863    4.788    1.734
 X7E           HAI    H    H         0.000     -5.104    5.763    2.140
 X7E           CAT    C    CR6       0.000     -5.398    4.392    0.517
 X7E           OAD    O    OH1       0.000     -6.228    5.224   -0.166
 X7E           HAD    H    H         0.000     -7.141    5.059    0.104
 X7E           CAM    C    CR16      0.000     -5.083    3.145   -0.003
 X7E           HAM    H    H         0.000     -5.499    2.833   -0.953
 X7E           CAS    C    CR6       0.000     -4.377   -0.102    1.109
 X7E           CAQ    C    CH1       0.000     -5.828   -0.178    1.512
 X7E           HAQ    H    H         0.000     -5.951   -0.937    2.297
 X7E           OAC    O    OH1       0.000     -6.252    1.093    2.007
 X7E           HAC    H    H         0.000     -6.259    1.734    1.284
 X7E           CAU    C    CR6       0.000     -6.662   -0.554    0.315
 X7E           CAN    C    CR16      0.000     -7.078   -1.861    0.146
 X7E           HAN    H    H         0.000     -6.803   -2.615    0.874
 X7E           CAJ    C    CR16      0.000     -7.011    0.409   -0.614
 X7E           HAJ    H    H         0.000     -6.685    1.433   -0.481
 X7E           CAL    C    CR16      0.000     -7.776    0.066   -1.713
 X7E           HAL    H    H         0.000     -8.049    0.822   -2.440
 X7E           CAV    C    CR6       0.000     -8.194   -1.241   -1.885
 X7E           FAF    F    F         0.000     -8.943   -1.577   -2.959
 X7E           CAW    C    CR6       0.000     -7.845   -2.207   -0.954
 X7E           FAG    F    F         0.000     -8.251   -3.485   -1.119
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
 X7E      SAE    n/a    CAR    START
 X7E      CAR    SAE    NAO    .
 X7E      NAZ    CAR    CAP    .
 X7E      CAB    NAZ    HAB1   .
 X7E      HAB3   CAB    .      .
 X7E      HAB2   CAB    .      .
 X7E      HAB1   CAB    .      .
 X7E      CAP    NAZ    CAA    .
 X7E      CAA    CAP    HAA1   .
 X7E      HAA3   CAA    .      .
 X7E      HAA2   CAA    .      .
 X7E      HAA1   CAA    .      .
 X7E      NAO    CAR    CAY    .
 X7E      HAO    NAO    .      .
 X7E      CAY    NAO    CAS    .
 X7E      HAY    CAY    .      .
 X7E      CAX    CAY    CAK    .
 X7E      CAK    CAX    CAH    .
 X7E      HAK    CAK    .      .
 X7E      CAH    CAK    CAI    .
 X7E      HAH    CAH    .      .
 X7E      CAI    CAH    CAT    .
 X7E      HAI    CAI    .      .
 X7E      CAT    CAI    CAM    .
 X7E      OAD    CAT    HAD    .
 X7E      HAD    OAD    .      .
 X7E      CAM    CAT    HAM    .
 X7E      HAM    CAM    .      .
 X7E      CAS    CAY    CAQ    .
 X7E      CAQ    CAS    CAU    .
 X7E      HAQ    CAQ    .      .
 X7E      OAC    CAQ    HAC    .
 X7E      HAC    OAC    .      .
 X7E      CAU    CAQ    CAJ    .
 X7E      CAN    CAU    HAN    .
 X7E      HAN    CAN    .      .
 X7E      CAJ    CAU    CAL    .
 X7E      HAJ    CAJ    .      .
 X7E      CAL    CAJ    CAV    .
 X7E      HAL    CAL    .      .
 X7E      CAV    CAL    CAW    .
 X7E      FAF    CAV    .      .
 X7E      CAW    CAV    FAG    .
 X7E      FAG    CAW    .      END
 X7E      CAN    CAW    .    ADD
 X7E      CAS    CAP    .    ADD
 X7E      CAX    CAM    .    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
 X7E      CAN    CAW       single      1.390    0.020
 X7E      CAN    CAU       double      1.390    0.020
 X7E      FAG    CAW       single      1.345    0.020
 X7E      CAW    CAV       double      1.487    0.020
 X7E      FAF    CAV       single      1.345    0.020
 X7E      CAV    CAL       single      1.390    0.020
 X7E      CAL    CAJ       double      1.390    0.020
 X7E      CAJ    CAU       single      1.390    0.020
 X7E      CAU    CAQ       single      1.480    0.020
 X7E      OAC    CAQ       single      1.432    0.020
 X7E      CAQ    CAS       single      1.480    0.020
 X7E      CAS    CAP       double      1.487    0.020
 X7E      CAS    CAY       single      1.480    0.020
 X7E      CAA    CAP       single      1.506    0.020
 X7E      CAP    NAZ       single      1.410    0.020
 X7E      CAB    NAZ       single      1.465    0.020
 X7E      NAZ    CAR       single      1.410    0.020
 X7E      CAR    SAE       double      1.595    0.020
 X7E      NAO    CAR       single      1.337    0.020
 X7E      CAY    NAO       single      1.465    0.020
 X7E      CAX    CAY       single      1.480    0.020
 X7E      CAX    CAM       single      1.390    0.020
 X7E      CAK    CAX       double      1.390    0.020
 X7E      CAM    CAT       double      1.390    0.020
 X7E      CAH    CAK       single      1.390    0.020
 X7E      CAI    CAH       double      1.390    0.020
 X7E      CAT    CAI       single      1.390    0.020
 X7E      OAD    CAT       single      1.362    0.020
 X7E      HAN    CAN       single      1.083    0.020
 X7E      HAL    CAL       single      1.083    0.020
 X7E      HAJ    CAJ       single      1.083    0.020
 X7E      HAQ    CAQ       single      1.099    0.020
 X7E      HAC    OAC       single      0.967    0.020
 X7E      HAY    CAY       single      1.099    0.020
 X7E      HAA1   CAA       single      1.059    0.020
 X7E      HAA2   CAA       single      1.059    0.020
 X7E      HAA3   CAA       single      1.059    0.020
 X7E      HAB1   CAB       single      1.059    0.020
 X7E      HAB2   CAB       single      1.059    0.020
 X7E      HAB3   CAB       single      1.059    0.020
 X7E      HAO    NAO       single      1.040    0.020
 X7E      HAM    CAM       single      1.083    0.020
 X7E      HAK    CAK       single      1.083    0.020
 X7E      HAH    CAH       single      1.083    0.020
 X7E      HAI    CAI       single      1.083    0.020
 X7E      HAD    OAD       single      0.967    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
 X7E      SAE    CAR    NAZ     120.000    3.000
 X7E      SAE    CAR    NAO     120.000    3.000
 X7E      NAZ    CAR    NAO     120.000    3.000
 X7E      CAR    NAZ    CAB     120.000    3.000
 X7E      CAR    NAZ    CAP     120.000    3.000
 X7E      CAB    NAZ    CAP     120.000    3.000
 X7E      NAZ    CAB    HAB3    109.470    3.000
 X7E      NAZ    CAB    HAB2    109.470    3.000
 X7E      NAZ    CAB    HAB1    109.470    3.000
 X7E      HAB3   CAB    HAB2    109.470    3.000
 X7E      HAB3   CAB    HAB1    109.470    3.000
 X7E      HAB2   CAB    HAB1    109.470    3.000
 X7E      NAZ    CAP    CAA     120.000    3.000
 X7E      NAZ    CAP    CAS     120.000    3.000
 X7E      CAA    CAP    CAS     120.000    3.000
 X7E      CAP    CAA    HAA3    109.470    3.000
 X7E      CAP    CAA    HAA2    109.470    3.000
 X7E      CAP    CAA    HAA1    109.470    3.000
 X7E      HAA3   CAA    HAA2    109.470    3.000
 X7E      HAA3   CAA    HAA1    109.470    3.000
 X7E      HAA2   CAA    HAA1    109.470    3.000
 X7E      CAR    NAO    HAO     120.000    3.000
 X7E      CAR    NAO    CAY     120.000    3.000
 X7E      HAO    NAO    CAY     120.000    3.000
 X7E      NAO    CAY    HAY     109.500    3.000
 X7E      NAO    CAY    CAX     109.500    3.000
 X7E      NAO    CAY    CAS     109.500    3.000
 X7E      HAY    CAY    CAX     109.470    3.000
 X7E      HAY    CAY    CAS     109.470    3.000
 X7E      CAX    CAY    CAS     109.500    3.000
 X7E      CAY    CAX    CAK     120.000    3.000
 X7E      CAY    CAX    CAM     120.000    3.000
 X7E      CAK    CAX    CAM     120.000    3.000
 X7E      CAX    CAK    HAK     120.000    3.000
 X7E      CAX    CAK    CAH     120.000    3.000
 X7E      HAK    CAK    CAH     120.000    3.000
 X7E      CAK    CAH    HAH     120.000    3.000
 X7E      CAK    CAH    CAI     120.000    3.000
 X7E      HAH    CAH    CAI     120.000    3.000
 X7E      CAH    CAI    HAI     120.000    3.000
 X7E      CAH    CAI    CAT     120.000    3.000
 X7E      HAI    CAI    CAT     120.000    3.000
 X7E      CAI    CAT    OAD     120.000    3.000
 X7E      CAI    CAT    CAM     120.000    3.000
 X7E      OAD    CAT    CAM     120.000    3.000
 X7E      CAT    OAD    HAD     109.470    3.000
 X7E      CAT    CAM    HAM     120.000    3.000
 X7E      CAT    CAM    CAX     120.000    3.000
 X7E      HAM    CAM    CAX     120.000    3.000
 X7E      CAY    CAS    CAQ     120.000    3.000
 X7E      CAY    CAS    CAP     120.000    3.000
 X7E      CAQ    CAS    CAP     120.000    3.000
 X7E      CAS    CAQ    HAQ     109.470    3.000
 X7E      CAS    CAQ    OAC     109.470    3.000
 X7E      CAS    CAQ    CAU     109.500    3.000
 X7E      HAQ    CAQ    OAC     109.470    3.000
 X7E      HAQ    CAQ    CAU     109.470    3.000
 X7E      OAC    CAQ    CAU     109.470    3.000
 X7E      CAQ    OAC    HAC     109.470    3.000
 X7E      CAQ    CAU    CAN     120.000    3.000
 X7E      CAQ    CAU    CAJ     120.000    3.000
 X7E      CAN    CAU    CAJ     120.000    3.000
 X7E      CAU    CAN    HAN     120.000    3.000
 X7E      CAU    CAN    CAW     120.000    3.000
 X7E      HAN    CAN    CAW     120.000    3.000
 X7E      CAU    CAJ    HAJ     120.000    3.000
 X7E      CAU    CAJ    CAL     120.000    3.000
 X7E      HAJ    CAJ    CAL     120.000    3.000
 X7E      CAJ    CAL    HAL     120.000    3.000
 X7E      CAJ    CAL    CAV     120.000    3.000
 X7E      HAL    CAL    CAV     120.000    3.000
 X7E      CAL    CAV    FAF     120.000    3.000
 X7E      CAL    CAV    CAW     120.000    3.000
 X7E      FAF    CAV    CAW     120.000    3.000
 X7E      CAV    CAW    FAG     120.000    3.000
 X7E      CAV    CAW    CAN     120.000    3.000
 X7E      FAG    CAW    CAN     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
 X7E      CONST_1  SAE    CAR    NAZ    CAP      180.000    0.000   0
 X7E      var_1    CAR    NAZ    CAB    HAB1     -87.276   20.000   1
 X7E      CONST_2  CAR    NAZ    CAP    CAA      180.000    0.000   0
 X7E      var_2    NAZ    CAP    CAA    HAA1    -144.544   20.000   1
 X7E      CONST_3  SAE    CAR    NAO    CAY      180.000    0.000   0
 X7E      CONST_4  CAR    NAO    CAY    CAS        0.000    0.000   0
 X7E      var_3    NAO    CAY    CAX    CAK      -66.690   20.000   1
 X7E      CONST_5  CAY    CAX    CAM    CAT      180.000    0.000   0
 X7E      CONST_6  CAY    CAX    CAK    CAH      180.000    0.000   0
 X7E      CONST_7  CAX    CAK    CAH    CAI        0.000    0.000   0
 X7E      CONST_8  CAK    CAH    CAI    CAT        0.000    0.000   0
 X7E      CONST_9  CAH    CAI    CAT    CAM        0.000    0.000   0
 X7E      var_4    CAI    CAT    OAD    HAD      -90.060   20.000   1
 X7E      CONST_10 CAI    CAT    CAM    CAX        0.000    0.000   0
 X7E      CONST_11 NAO    CAY    CAS    CAQ      180.000    0.000   0
 X7E      CONST_12 CAY    CAS    CAP    NAZ        0.000    0.000   0
 X7E      var_5    CAY    CAS    CAQ    CAU       65.398   20.000   1
 X7E      var_6    CAS    CAQ    OAC    HAC       67.769   20.000   1
 X7E      var_7    CAS    CAQ    CAU    CAJ      -80.268   20.000   1
 X7E      CONST_13 CAQ    CAU    CAN    CAW      180.000    0.000   0
 X7E      CONST_14 CAU    CAN    CAW    CAV        0.000    0.000   0
 X7E      CONST_15 CAQ    CAU    CAJ    CAL      180.000    0.000   0
 X7E      CONST_16 CAU    CAJ    CAL    CAV        0.000    0.000   0
 X7E      CONST_17 CAJ    CAL    CAV    CAW        0.000    0.000   0
 X7E      CONST_18 CAL    CAV    CAW    FAG      180.000    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
 X7E      chir_01  CAQ    CAU    OAC    CAS       positiv
 X7E      chir_02  CAY    CAS    NAO    CAX       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
 X7E      plan-1    CAN       0.020
 X7E      plan-1    CAW       0.020
 X7E      plan-1    CAU       0.020
 X7E      plan-1    HAN       0.020
 X7E      plan-1    CAV       0.020
 X7E      plan-1    CAL       0.020
 X7E      plan-1    CAJ       0.020
 X7E      plan-1    FAG       0.020
 X7E      plan-1    FAF       0.020
 X7E      plan-1    HAL       0.020
 X7E      plan-1    HAJ       0.020
 X7E      plan-1    CAQ       0.020
 X7E      plan-2    CAS       0.020
 X7E      plan-2    CAQ       0.020
 X7E      plan-2    CAP       0.020
 X7E      plan-2    CAY       0.020
 X7E      plan-2    NAZ       0.020
 X7E      plan-2    CAR       0.020
 X7E      plan-2    NAO       0.020
 X7E      plan-2    CAA       0.020
 X7E      plan-2    CAB       0.020
 X7E      plan-2    SAE       0.020
 X7E      plan-2    HAO       0.020
 X7E      plan-3    CAX       0.020
 X7E      plan-3    CAY       0.020
 X7E      plan-3    CAM       0.020
 X7E      plan-3    CAK       0.020
 X7E      plan-3    CAH       0.020
 X7E      plan-3    CAI       0.020
 X7E      plan-3    CAT       0.020
 X7E      plan-3    HAM       0.020
 X7E      plan-3    HAK       0.020
 X7E      plan-3    HAH       0.020
 X7E      plan-3    HAI       0.020
 X7E      plan-3    OAD       0.020
# ------------------------------------------------------
