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
ELV      ELV '"6-(3-chloro-2-fluorobenzyl)-1-[(1S)' non-polymer        53  31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ELV
#
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
 ELV           CLAI   CL   CL        0.000      0.000    0.000    0.000
 ELV           CAT    C    CR6       0.000     -1.122   -1.216   -0.524
 ELV           CAK    C    CR16      0.000     -0.955   -2.530   -0.127
 ELV           HAK    H    H         0.000     -0.124   -2.801    0.512
 ELV           CAU    C    CR6       0.000     -2.187   -0.870   -1.341
 ELV           FAH    F    F         0.000     -2.351    0.413   -1.732
 ELV           CAV    C    CR6       0.000     -3.075   -1.843   -1.767
 ELV           CAL    C    CR16      0.000     -2.909   -3.154   -1.363
 ELV           HAL    H    H         0.000     -3.609   -3.913   -1.689
 ELV           CAJ    C    CR16      0.000     -1.850   -3.497   -0.544
 ELV           HAJ    H    H         0.000     -1.720   -4.526   -0.230
 ELV           CAQ    C    CH2       0.000     -4.229   -1.470   -2.661
 ELV           HAQ    H    H         0.000     -4.602   -2.364   -3.165
 ELV           HAQA   H    H         0.000     -3.893   -0.747   -3.406
 ELV           CAW    C    CR6       0.000     -5.331   -0.864   -1.831
 ELV           CAX    C    CR6       0.000     -5.301    0.495   -1.525
 ELV           OAR    O    O2        0.000     -4.278    1.264   -1.977
 ELV           CAA    C    CH3       0.000     -4.305    2.650   -1.630
 ELV           HAAB   H    H         0.000     -4.291    2.750   -0.576
 ELV           HAAA   H    H         0.000     -3.458    3.134   -2.041
 ELV           HAA    H    H         0.000     -5.186    3.094   -2.015
 ELV           CAN    C    CR16      0.000     -6.305    1.069   -0.764
 ELV           HAN    H    H         0.000     -6.276    2.127   -0.535
 ELV           CBB    C    CR66      0.000     -7.351    0.281   -0.295
 ELV           NBE    N    NR6       0.000     -8.359    0.837    0.465
 ELV           CAO    C    CR16      0.000     -9.387    0.122    0.941
 ELV           HAO    H    H         0.000    -10.144    0.622    1.532
 ELV           CBD    C    CH1       0.000     -8.302    2.269    0.766
 ELV           HBD    H    H         0.000     -7.465    2.725    0.218
 ELV           CAP    C    CH2       0.000     -8.096    2.467    2.270
 ELV           HAP    H    H         0.000     -7.963    3.530    2.482
 ELV           HAPA   H    H         0.000     -7.207    1.919    2.590
 ELV           OAF    O    OH1       0.000     -9.238    1.978    2.974
 ELV           HOAF   H    H         0.000     -9.108    2.103    3.924
 ELV           CBC    C    CH1       0.000     -9.612    2.932    0.339
 ELV           HBC    H    H         0.000    -10.449    2.476    0.886
 ELV           CAC    C    CH3       0.000     -9.818    2.734   -1.164
 ELV           HACB   H    H         0.000    -10.726    3.193   -1.461
 ELV           HACA   H    H         0.000     -9.012    3.174   -1.693
 ELV           HAC    H    H         0.000     -9.859    1.698   -1.383
 ELV           CAB    C    CH3       0.000     -9.554    4.428    0.652
 ELV           HABB   H    H         0.000     -9.413    4.566    1.693
 ELV           HABA   H    H         0.000     -8.748    4.869    0.126
 ELV           HAB    H    H         0.000    -10.462    4.888    0.357
 ELV           CBA    C    CR66      0.000     -7.376   -1.088   -0.613
 ELV           CAM    C    CR16      0.000     -6.354   -1.650   -1.383
 ELV           HAM    H    H         0.000     -6.373   -2.706   -1.624
 ELV           CAZ    C    CR6       0.000     -8.494   -1.908   -0.119
 ELV           OAE    O    O         0.000     -8.562   -3.102   -0.358
 ELV           CAY    C    CR6       0.000     -9.513   -1.232    0.702
 ELV           CAS    C    C         0.000    -10.646   -1.985    1.258
 ELV           OAD    O    OC       -0.500    -10.750   -3.211    1.035
 ELV           OAG    O    OC       -0.500    -11.505   -1.401    1.954
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
 ELV      CLAI   n/a    CAT    START
 ELV      CAT    CLAI   CAU    .
 ELV      CAK    CAT    HAK    .
 ELV      HAK    CAK    .      .
 ELV      CAU    CAT    CAV    .
 ELV      FAH    CAU    .      .
 ELV      CAV    CAU    CAQ    .
 ELV      CAL    CAV    CAJ    .
 ELV      HAL    CAL    .      .
 ELV      CAJ    CAL    HAJ    .
 ELV      HAJ    CAJ    .      .
 ELV      CAQ    CAV    CAW    .
 ELV      HAQ    CAQ    .      .
 ELV      HAQA   CAQ    .      .
 ELV      CAW    CAQ    CAX    .
 ELV      CAX    CAW    CAN    .
 ELV      OAR    CAX    CAA    .
 ELV      CAA    OAR    HAA    .
 ELV      HAAB   CAA    .      .
 ELV      HAAA   CAA    .      .
 ELV      HAA    CAA    .      .
 ELV      CAN    CAX    CBB    .
 ELV      HAN    CAN    .      .
 ELV      CBB    CAN    CBA    .
 ELV      NBE    CBB    CBD    .
 ELV      CAO    NBE    HAO    .
 ELV      HAO    CAO    .      .
 ELV      CBD    NBE    CBC    .
 ELV      HBD    CBD    .      .
 ELV      CAP    CBD    OAF    .
 ELV      HAP    CAP    .      .
 ELV      HAPA   CAP    .      .
 ELV      OAF    CAP    HOAF   .
 ELV      HOAF   OAF    .      .
 ELV      CBC    CBD    CAB    .
 ELV      HBC    CBC    .      .
 ELV      CAC    CBC    HAC    .
 ELV      HACB   CAC    .      .
 ELV      HACA   CAC    .      .
 ELV      HAC    CAC    .      .
 ELV      CAB    CBC    HAB    .
 ELV      HABB   CAB    .      .
 ELV      HABA   CAB    .      .
 ELV      HAB    CAB    .      .
 ELV      CBA    CBB    CAZ    .
 ELV      CAM    CBA    HAM    .
 ELV      HAM    CAM    .      .
 ELV      CAZ    CBA    CAY    .
 ELV      OAE    CAZ    .      .
 ELV      CAY    CAZ    CAS    .
 ELV      CAS    CAY    OAG    .
 ELV      OAD    CAS    .      .
 ELV      OAG    CAS    .      END
 ELV      CAJ    CAK    .    ADD
 ELV      CAM    CAW    .    ADD
 ELV      CAO    CAY    .    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
 ELV      CAA    OAR       single      1.426    0.020
 ELV      HAA    CAA       single      1.059    0.020
 ELV      HAAA   CAA       single      1.059    0.020
 ELV      HAAB   CAA       single      1.059    0.020
 ELV      CAB    CBC       single      1.524    0.020
 ELV      HAB    CAB       single      1.059    0.020
 ELV      HABA   CAB       single      1.059    0.020
 ELV      HABB   CAB       single      1.059    0.020
 ELV      CAC    CBC       single      1.524    0.020
 ELV      HAC    CAC       single      1.059    0.020
 ELV      HACA   CAC       single      1.059    0.020
 ELV      HACB   CAC       single      1.059    0.020
 ELV      OAD    CAS       deloc       1.250    0.020
 ELV      OAE    CAZ       double      1.250    0.020
 ELV      OAF    CAP       single      1.432    0.020
 ELV      HOAF   OAF       single      0.967    0.020
 ELV      OAG    CAS       deloc       1.250    0.020
 ELV      FAH    CAU       single      1.345    0.020
 ELV      CAT    CLAI      single      1.795    0.020
 ELV      CAJ    CAL       double      1.390    0.020
 ELV      CAJ    CAK       single      1.390    0.020
 ELV      HAJ    CAJ       single      1.083    0.020
 ELV      CAK    CAT       double      1.390    0.020
 ELV      HAK    CAK       single      1.083    0.020
 ELV      CAL    CAV       single      1.390    0.020
 ELV      HAL    CAL       single      1.083    0.020
 ELV      CAM    CAW       double      1.390    0.020
 ELV      CAM    CBA       single      1.390    0.020
 ELV      HAM    CAM       single      1.083    0.020
 ELV      CAN    CAX       double      1.390    0.020
 ELV      CBB    CAN       single      1.390    0.020
 ELV      HAN    CAN       single      1.083    0.020
 ELV      CAO    NBE       single      1.337    0.020
 ELV      CAO    CAY       double      1.390    0.020
 ELV      HAO    CAO       single      1.083    0.020
 ELV      CAP    CBD       single      1.524    0.020
 ELV      HAP    CAP       single      1.092    0.020
 ELV      HAPA   CAP       single      1.092    0.020
 ELV      CAW    CAQ       single      1.511    0.020
 ELV      CAQ    CAV       single      1.511    0.020
 ELV      HAQ    CAQ       single      1.092    0.020
 ELV      HAQA   CAQ       single      1.092    0.020
 ELV      OAR    CAX       single      1.370    0.020
 ELV      CAS    CAY       single      1.500    0.020
 ELV      CAU    CAT       single      1.487    0.020
 ELV      CAV    CAU       double      1.487    0.020
 ELV      CAX    CAW       single      1.487    0.020
 ELV      CAY    CAZ       single      1.487    0.020
 ELV      CAZ    CBA       single      1.490    0.020
 ELV      CBA    CBB       double      1.490    0.020
 ELV      NBE    CBB       single      1.410    0.020
 ELV      CBC    CBD       single      1.524    0.020
 ELV      HBC    CBC       single      1.099    0.020
 ELV      CBD    NBE       single      1.465    0.020
 ELV      HBD    CBD       single      1.099    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
 ELV      CLAI   CAT    CAK     120.000    3.000
 ELV      CLAI   CAT    CAU     120.000    3.000
 ELV      CAK    CAT    CAU     120.000    3.000
 ELV      CAT    CAK    HAK     120.000    3.000
 ELV      CAT    CAK    CAJ     120.000    3.000
 ELV      HAK    CAK    CAJ     120.000    3.000
 ELV      CAT    CAU    FAH     120.000    3.000
 ELV      CAT    CAU    CAV     120.000    3.000
 ELV      FAH    CAU    CAV     120.000    3.000
 ELV      CAU    CAV    CAL     120.000    3.000
 ELV      CAU    CAV    CAQ     120.000    3.000
 ELV      CAL    CAV    CAQ     120.000    3.000
 ELV      CAV    CAL    HAL     120.000    3.000
 ELV      CAV    CAL    CAJ     120.000    3.000
 ELV      HAL    CAL    CAJ     120.000    3.000
 ELV      CAL    CAJ    HAJ     120.000    3.000
 ELV      CAL    CAJ    CAK     120.000    3.000
 ELV      HAJ    CAJ    CAK     120.000    3.000
 ELV      CAV    CAQ    HAQ     109.470    3.000
 ELV      CAV    CAQ    HAQA    109.470    3.000
 ELV      CAV    CAQ    CAW     109.470    3.000
 ELV      HAQ    CAQ    HAQA    107.900    3.000
 ELV      HAQ    CAQ    CAW     109.470    3.000
 ELV      HAQA   CAQ    CAW     109.470    3.000
 ELV      CAQ    CAW    CAX     120.000    3.000
 ELV      CAQ    CAW    CAM     120.000    3.000
 ELV      CAX    CAW    CAM     120.000    3.000
 ELV      CAW    CAX    OAR     120.000    3.000
 ELV      CAW    CAX    CAN     120.000    3.000
 ELV      OAR    CAX    CAN     120.000    3.000
 ELV      CAX    OAR    CAA     120.000    3.000
 ELV      OAR    CAA    HAAB    109.470    3.000
 ELV      OAR    CAA    HAAA    109.470    3.000
 ELV      OAR    CAA    HAA     109.470    3.000
 ELV      HAAB   CAA    HAAA    109.470    3.000
 ELV      HAAB   CAA    HAA     109.470    3.000
 ELV      HAAA   CAA    HAA     109.470    3.000
 ELV      CAX    CAN    HAN     120.000    3.000
 ELV      CAX    CAN    CBB     120.000    3.000
 ELV      HAN    CAN    CBB     120.000    3.000
 ELV      CAN    CBB    NBE     120.000    3.000
 ELV      CAN    CBB    CBA     120.000    3.000
 ELV      NBE    CBB    CBA     120.000    3.000
 ELV      CBB    NBE    CAO     120.000    3.000
 ELV      CBB    NBE    CBD     120.000    3.000
 ELV      CAO    NBE    CBD     120.000    3.000
 ELV      NBE    CAO    HAO     120.000    3.000
 ELV      NBE    CAO    CAY     120.000    3.000
 ELV      HAO    CAO    CAY     120.000    3.000
 ELV      NBE    CBD    HBD     109.470    3.000
 ELV      NBE    CBD    CAP     109.470    3.000
 ELV      NBE    CBD    CBC     109.470    3.000
 ELV      HBD    CBD    CAP     108.340    3.000
 ELV      HBD    CBD    CBC     108.340    3.000
 ELV      CAP    CBD    CBC     111.000    3.000
 ELV      CBD    CAP    HAP     109.470    3.000
 ELV      CBD    CAP    HAPA    109.470    3.000
 ELV      CBD    CAP    OAF     109.470    3.000
 ELV      HAP    CAP    HAPA    107.900    3.000
 ELV      HAP    CAP    OAF     109.470    3.000
 ELV      HAPA   CAP    OAF     109.470    3.000
 ELV      CAP    OAF    HOAF    109.470    3.000
 ELV      CBD    CBC    HBC     108.340    3.000
 ELV      CBD    CBC    CAC     111.000    3.000
 ELV      CBD    CBC    CAB     111.000    3.000
 ELV      HBC    CBC    CAC     108.340    3.000
 ELV      HBC    CBC    CAB     108.340    3.000
 ELV      CAC    CBC    CAB     111.000    3.000
 ELV      CBC    CAC    HACB    109.470    3.000
 ELV      CBC    CAC    HACA    109.470    3.000
 ELV      CBC    CAC    HAC     109.470    3.000
 ELV      HACB   CAC    HACA    109.470    3.000
 ELV      HACB   CAC    HAC     109.470    3.000
 ELV      HACA   CAC    HAC     109.470    3.000
 ELV      CBC    CAB    HABB    109.470    3.000
 ELV      CBC    CAB    HABA    109.470    3.000
 ELV      CBC    CAB    HAB     109.470    3.000
 ELV      HABB   CAB    HABA    109.470    3.000
 ELV      HABB   CAB    HAB     109.470    3.000
 ELV      HABA   CAB    HAB     109.470    3.000
 ELV      CBB    CBA    CAM     120.000    3.000
 ELV      CBB    CBA    CAZ     120.000    3.000
 ELV      CAM    CBA    CAZ     120.000    3.000
 ELV      CBA    CAM    HAM     120.000    3.000
 ELV      CBA    CAM    CAW     120.000    3.000
 ELV      HAM    CAM    CAW     120.000    3.000
 ELV      CBA    CAZ    OAE     120.000    3.000
 ELV      CBA    CAZ    CAY     120.000    3.000
 ELV      OAE    CAZ    CAY     120.000    3.000
 ELV      CAZ    CAY    CAS     120.000    3.000
 ELV      CAZ    CAY    CAO     120.000    3.000
 ELV      CAS    CAY    CAO     120.000    3.000
 ELV      CAY    CAS    OAD     120.000    3.000
 ELV      CAY    CAS    OAG     120.000    3.000
 ELV      OAD    CAS    OAG     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
 ELV      CONST_1  CLAI   CAT    CAK    CAJ      180.000    0.000   0
 ELV      CONST_2  CLAI   CAT    CAU    CAV      180.000    0.000   0
 ELV      CONST_3  CAT    CAU    CAV    CAQ      180.000    0.000   0
 ELV      CONST_4  CAU    CAV    CAL    CAJ        0.000    0.000   0
 ELV      CONST_5  CAV    CAL    CAJ    CAK        0.000    0.000   0
 ELV      CONST_6  CAL    CAJ    CAK    CAT        0.000    0.000   0
 ELV      var_1    CAU    CAV    CAQ    CAW      -79.440   20.000   2
 ELV      var_2    CAV    CAQ    CAW    CAX       85.031   20.000   2
 ELV      CONST_7  CAQ    CAW    CAX    CAN      180.000    0.000   0
 ELV      var_3    CAW    CAX    OAR    CAA     -179.983   20.000   1
 ELV      var_4    CAX    OAR    CAA    HAA      -60.001   20.000   1
 ELV      CONST_8  CAW    CAX    CAN    CBB        0.000    0.000   0
 ELV      CONST_9  CAX    CAN    CBB    CBA        0.000    0.000   0
 ELV      CONST_10 CAN    CBB    NBE    CBD        0.000    0.000   0
 ELV      CONST_11 CBB    NBE    CAO    CAY        0.000    0.000   0
 ELV      CONST_12 NBE    CAO    CAY    CAZ        0.000    0.000   0
 ELV      var_5    CBB    NBE    CBD    CBC      126.045   20.000   1
 ELV      var_6    NBE    CBD    CAP    OAF      -65.035   20.000   3
 ELV      var_7    CBD    CAP    OAF    HOAF     179.965   20.000   1
 ELV      var_8    NBE    CBD    CBC    CAB      179.983   20.000   3
 ELV      var_9    CBD    CBC    CAC    HAC       59.978   20.000   3
 ELV      var_10   CBD    CBC    CAB    HAB      179.987   20.000   3
 ELV      CONST_13 CAN    CBB    CBA    CAZ      180.000    0.000   0
 ELV      CONST_14 CBB    CBA    CAM    CAW        0.000    0.000   0
 ELV      CONST_15 CBA    CAM    CAW    CAQ      180.000    0.000   0
 ELV      CONST_16 CBB    CBA    CAZ    CAY        0.000    0.000   0
 ELV      CONST_17 CBA    CAZ    CAY    CAS      180.000    0.000   0
 ELV      var_11   CAZ    CAY    CAS    OAG      179.968   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
 ELV      chir_01  CBC    CAB    CAC    CBD       negativ
 ELV      chir_02  CBD    CAP    CBC    NBE       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
 ELV      plan-1    CAJ       0.020
 ELV      plan-1    CAK       0.020
 ELV      plan-1    CAL       0.020
 ELV      plan-1    HAJ       0.020
 ELV      plan-1    CAT       0.020
 ELV      plan-1    CAU       0.020
 ELV      plan-1    CAV       0.020
 ELV      plan-1    HAK       0.020
 ELV      plan-1    HAL       0.020
 ELV      plan-1    CLAI      0.020
 ELV      plan-1    FAH       0.020
 ELV      plan-1    CAQ       0.020
 ELV      plan-2    CAM       0.020
 ELV      plan-2    CAW       0.020
 ELV      plan-2    CBA       0.020
 ELV      plan-2    HAM       0.020
 ELV      plan-2    CAN       0.020
 ELV      plan-2    CAX       0.020
 ELV      plan-2    CBB       0.020
 ELV      plan-2    HAN       0.020
 ELV      plan-2    CAO       0.020
 ELV      plan-2    CAY       0.020
 ELV      plan-2    NBE       0.020
 ELV      plan-2    HAO       0.020
 ELV      plan-2    CAZ       0.020
 ELV      plan-2    CAQ       0.020
 ELV      plan-2    OAR       0.020
 ELV      plan-2    CAS       0.020
 ELV      plan-2    OAE       0.020
 ELV      plan-2    CBD       0.020
 ELV      plan-3    CAS       0.020
 ELV      plan-3    OAD       0.020
 ELV      plan-3    OAG       0.020
 ELV      plan-3    CAY       0.020
# ------------------------------------------------------
