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
LRG      LRG '(2S)-2-(biphenyl-4-yloxy)-3-phenylpr' non-polymer        41  24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LRG
#
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
 LRG           OAA    O    OC       -0.500      0.000    0.000    0.000
 LRG           CAS    C    C         0.000     -0.673    0.445    0.956
 LRG           OAB    O    OC       -0.500     -0.159    1.254    1.760
 LRG           CAX    C    CH1       0.000     -2.102    0.004    1.141
 LRG           HAX    H    H         0.000     -2.755    0.887    1.184
 LRG           CAQ    C    CH2       0.000     -2.228   -0.787    2.445
 LRG           HAQ    H    H         0.000     -1.846   -0.186    3.273
 LRG           HAQA   H    H         0.000     -1.647   -1.709    2.368
 LRG           CAT    C    CR6       0.000     -3.676   -1.123    2.691
 LRG           CAJ    C    CR16      0.000     -4.472   -0.257    3.417
 LRG           HAJ    H    H         0.000     -4.056    0.665    3.805
 LRG           CAF    C    CR16      0.000     -5.799   -0.566    3.648
 LRG           HAF    H    H         0.000     -6.422    0.113    4.217
 LRG           CAC    C    CR16      0.000     -6.330   -1.743    3.153
 LRG           HAC    H    H         0.000     -7.370   -1.986    3.335
 LRG           CAE    C    CR16      0.000     -5.534   -2.609    2.427
 LRG           HAE    H    H         0.000     -5.950   -3.530    2.038
 LRG           CAI    C    CR16      0.000     -4.208   -2.299    2.196
 LRG           HAI    H    H         0.000     -3.584   -2.977    1.628
 LRG           OAR    O    O2        0.000     -2.492   -0.823    0.042
 LRG           CAU    C    CR6       0.000     -2.930   -0.193   -1.079
 LRG           CAM    C    CR16      0.000     -2.883    1.192   -1.158
 LRG           HAM    H    H         0.000     -2.498    1.769   -0.326
 LRG           CAO    C    CR16      0.000     -3.327    1.835   -2.295
 LRG           HAO    H    H         0.000     -3.291    2.915   -2.356
 LRG           CAW    C    CR6       0.000     -3.823    1.092   -3.365
 LRG           CAP    C    CR16      0.000     -3.873   -0.298   -3.280
 LRG           HAP    H    H         0.000     -4.261   -0.878   -4.108
 LRG           CAN    C    CR16      0.000     -3.427   -0.935   -2.141
 LRG           HAN    H    H         0.000     -3.466   -2.016   -2.075
 LRG           CAV    C    CR6       0.000     -4.300    1.779   -4.590
 LRG           CAL    C    CR16      0.000     -4.796    1.038   -5.660
 LRG           HAL    H    H         0.000     -4.838   -0.043   -5.599
 LRG           CAH    C    CR16      0.000     -5.234    1.683   -6.799
 LRG           HAH    H    H         0.000     -5.619    1.107   -7.631
 LRG           CAD    C    CR16      0.000     -5.181    3.062   -6.879
 LRG           HAD    H    H         0.000     -5.526    3.564   -7.774
 LRG           CAG    C    CR16      0.000     -4.691    3.804   -5.819
 LRG           HAG    H    H         0.000     -4.653    4.884   -5.887
 LRG           CAK    C    CR16      0.000     -4.249    3.170   -4.676
 LRG           HAK    H    H         0.000     -3.864    3.751   -3.848
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
 LRG      OAA    n/a    CAS    START
 LRG      CAS    OAA    CAX    .
 LRG      OAB    CAS    .      .
 LRG      CAX    CAS    OAR    .
 LRG      HAX    CAX    .      .
 LRG      CAQ    CAX    CAT    .
 LRG      HAQ    CAQ    .      .
 LRG      HAQA   CAQ    .      .
 LRG      CAT    CAQ    CAI    .
 LRG      CAJ    CAT    CAF    .
 LRG      HAJ    CAJ    .      .
 LRG      CAF    CAJ    CAC    .
 LRG      HAF    CAF    .      .
 LRG      CAC    CAF    CAE    .
 LRG      HAC    CAC    .      .
 LRG      CAE    CAC    HAE    .
 LRG      HAE    CAE    .      .
 LRG      CAI    CAT    HAI    .
 LRG      HAI    CAI    .      .
 LRG      OAR    CAX    CAU    .
 LRG      CAU    OAR    CAM    .
 LRG      CAM    CAU    CAO    .
 LRG      HAM    CAM    .      .
 LRG      CAO    CAM    CAW    .
 LRG      HAO    CAO    .      .
 LRG      CAW    CAO    CAV    .
 LRG      CAP    CAW    CAN    .
 LRG      HAP    CAP    .      .
 LRG      CAN    CAP    HAN    .
 LRG      HAN    CAN    .      .
 LRG      CAV    CAW    CAL    .
 LRG      CAL    CAV    CAH    .
 LRG      HAL    CAL    .      .
 LRG      CAH    CAL    CAD    .
 LRG      HAH    CAH    .      .
 LRG      CAD    CAH    CAG    .
 LRG      HAD    CAD    .      .
 LRG      CAG    CAD    CAK    .
 LRG      HAG    CAG    .      .
 LRG      CAK    CAG    HAK    .
 LRG      HAK    CAK    .      END
 LRG      CAI    CAE    .    ADD
 LRG      CAU    CAN    .    ADD
 LRG      CAV    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
 LRG      CAC    CAF       double      1.390    0.020
 LRG      CAE    CAC       single      1.390    0.020
 LRG      CAF    CAJ       single      1.390    0.020
 LRG      CAI    CAE       double      1.390    0.020
 LRG      CAJ    CAT       double      1.390    0.020
 LRG      CAI    CAT       single      1.390    0.020
 LRG      CAT    CAQ       single      1.511    0.020
 LRG      CAG    CAD       double      1.390    0.020
 LRG      CAK    CAG       single      1.390    0.020
 LRG      CAD    CAH       single      1.390    0.020
 LRG      CAO    CAM       double      1.390    0.020
 LRG      CAW    CAO       single      1.390    0.020
 LRG      CAV    CAK       double      1.390    0.020
 LRG      CAM    CAU       single      1.390    0.020
 LRG      CAH    CAL       double      1.390    0.020
 LRG      CAL    CAV       single      1.390    0.020
 LRG      CAV    CAW       single      1.487    0.020
 LRG      CAU    OAR       single      1.370    0.020
 LRG      OAR    CAX       single      1.426    0.020
 LRG      CAP    CAW       double      1.390    0.020
 LRG      CAU    CAN       double      1.390    0.020
 LRG      CAN    CAP       single      1.390    0.020
 LRG      CAQ    CAX       single      1.524    0.020
 LRG      CAX    CAS       single      1.500    0.020
 LRG      CAS    OAA       deloc       1.250    0.020
 LRG      OAB    CAS       deloc       1.250    0.020
 LRG      HAI    CAI       single      1.083    0.020
 LRG      HAE    CAE       single      1.083    0.020
 LRG      HAC    CAC       single      1.083    0.020
 LRG      HAF    CAF       single      1.083    0.020
 LRG      HAJ    CAJ       single      1.083    0.020
 LRG      HAQ    CAQ       single      1.092    0.020
 LRG      HAQA   CAQ       single      1.092    0.020
 LRG      HAX    CAX       single      1.099    0.020
 LRG      HAN    CAN       single      1.083    0.020
 LRG      HAP    CAP       single      1.083    0.020
 LRG      HAM    CAM       single      1.083    0.020
 LRG      HAO    CAO       single      1.083    0.020
 LRG      HAK    CAK       single      1.083    0.020
 LRG      HAG    CAG       single      1.083    0.020
 LRG      HAD    CAD       single      1.083    0.020
 LRG      HAH    CAH       single      1.083    0.020
 LRG      HAL    CAL       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
 LRG      OAA    CAS    OAB     123.000    3.000
 LRG      OAA    CAS    CAX     118.500    3.000
 LRG      OAB    CAS    CAX     118.500    3.000
 LRG      CAS    CAX    HAX     108.810    3.000
 LRG      CAS    CAX    CAQ     109.470    3.000
 LRG      CAS    CAX    OAR     109.470    3.000
 LRG      HAX    CAX    CAQ     108.340    3.000
 LRG      HAX    CAX    OAR     109.470    3.000
 LRG      CAQ    CAX    OAR     109.470    3.000
 LRG      CAX    CAQ    HAQ     109.470    3.000
 LRG      CAX    CAQ    HAQA    109.470    3.000
 LRG      CAX    CAQ    CAT     109.470    3.000
 LRG      HAQ    CAQ    HAQA    107.900    3.000
 LRG      HAQ    CAQ    CAT     109.470    3.000
 LRG      HAQA   CAQ    CAT     109.470    3.000
 LRG      CAQ    CAT    CAJ     120.000    3.000
 LRG      CAQ    CAT    CAI     120.000    3.000
 LRG      CAJ    CAT    CAI     120.000    3.000
 LRG      CAT    CAJ    HAJ     120.000    3.000
 LRG      CAT    CAJ    CAF     120.000    3.000
 LRG      HAJ    CAJ    CAF     120.000    3.000
 LRG      CAJ    CAF    HAF     120.000    3.000
 LRG      CAJ    CAF    CAC     120.000    3.000
 LRG      HAF    CAF    CAC     120.000    3.000
 LRG      CAF    CAC    HAC     120.000    3.000
 LRG      CAF    CAC    CAE     120.000    3.000
 LRG      HAC    CAC    CAE     120.000    3.000
 LRG      CAC    CAE    HAE     120.000    3.000
 LRG      CAC    CAE    CAI     120.000    3.000
 LRG      HAE    CAE    CAI     120.000    3.000
 LRG      CAT    CAI    HAI     120.000    3.000
 LRG      CAT    CAI    CAE     120.000    3.000
 LRG      HAI    CAI    CAE     120.000    3.000
 LRG      CAX    OAR    CAU     120.000    3.000
 LRG      OAR    CAU    CAM     120.000    3.000
 LRG      OAR    CAU    CAN     120.000    3.000
 LRG      CAM    CAU    CAN     120.000    3.000
 LRG      CAU    CAM    HAM     120.000    3.000
 LRG      CAU    CAM    CAO     120.000    3.000
 LRG      HAM    CAM    CAO     120.000    3.000
 LRG      CAM    CAO    HAO     120.000    3.000
 LRG      CAM    CAO    CAW     120.000    3.000
 LRG      HAO    CAO    CAW     120.000    3.000
 LRG      CAO    CAW    CAP     120.000    3.000
 LRG      CAO    CAW    CAV     120.000    3.000
 LRG      CAP    CAW    CAV     120.000    3.000
 LRG      CAW    CAP    HAP     120.000    3.000
 LRG      CAW    CAP    CAN     120.000    3.000
 LRG      HAP    CAP    CAN     120.000    3.000
 LRG      CAP    CAN    HAN     120.000    3.000
 LRG      CAP    CAN    CAU     120.000    3.000
 LRG      HAN    CAN    CAU     120.000    3.000
 LRG      CAW    CAV    CAL     120.000    3.000
 LRG      CAW    CAV    CAK     120.000    3.000
 LRG      CAL    CAV    CAK     120.000    3.000
 LRG      CAV    CAL    HAL     120.000    3.000
 LRG      CAV    CAL    CAH     120.000    3.000
 LRG      HAL    CAL    CAH     120.000    3.000
 LRG      CAL    CAH    HAH     120.000    3.000
 LRG      CAL    CAH    CAD     120.000    3.000
 LRG      HAH    CAH    CAD     120.000    3.000
 LRG      CAH    CAD    HAD     120.000    3.000
 LRG      CAH    CAD    CAG     120.000    3.000
 LRG      HAD    CAD    CAG     120.000    3.000
 LRG      CAD    CAG    HAG     120.000    3.000
 LRG      CAD    CAG    CAK     120.000    3.000
 LRG      HAG    CAG    CAK     120.000    3.000
 LRG      CAG    CAK    HAK     120.000    3.000
 LRG      CAG    CAK    CAV     120.000    3.000
 LRG      HAK    CAK    CAV     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
 LRG      var_1    OAA    CAS    CAX    OAR       -5.051   20.000   3
 LRG      var_2    CAS    CAX    CAQ    CAT      175.003   20.000   3
 LRG      var_3    CAX    CAQ    CAT    CAI       89.984   20.000   2
 LRG      CONST_1  CAQ    CAT    CAJ    CAF      180.000    0.000   0
 LRG      CONST_2  CAT    CAJ    CAF    CAC        0.000    0.000   0
 LRG      CONST_3  CAJ    CAF    CAC    CAE        0.000    0.000   0
 LRG      CONST_4  CAF    CAC    CAE    CAI        0.000    0.000   0
 LRG      CONST_5  CAQ    CAT    CAI    CAE      180.000    0.000   0
 LRG      CONST_6  CAT    CAI    CAE    CAC        0.000    0.000   0
 LRG      var_4    CAS    CAX    OAR    CAU      -84.337   20.000   1
 LRG      var_5    CAX    OAR    CAU    CAM        5.063   20.000   1
 LRG      CONST_7  OAR    CAU    CAN    CAP      180.000    0.000   0
 LRG      CONST_8  OAR    CAU    CAM    CAO      180.000    0.000   0
 LRG      CONST_9  CAU    CAM    CAO    CAW        0.000    0.000   0
 LRG      CONST_10 CAM    CAO    CAW    CAV      180.000    0.000   0
 LRG      CONST_11 CAO    CAW    CAP    CAN        0.000    0.000   0
 LRG      CONST_12 CAW    CAP    CAN    CAU        0.000    0.000   0
 LRG      CONST_13 CAO    CAW    CAV    CAL      180.000    0.000   0
 LRG      CONST_14 CAW    CAV    CAK    CAG      180.000    0.000   0
 LRG      CONST_15 CAW    CAV    CAL    CAH      180.000    0.000   0
 LRG      CONST_16 CAV    CAL    CAH    CAD        0.000    0.000   0
 LRG      CONST_17 CAL    CAH    CAD    CAG        0.000    0.000   0
 LRG      CONST_18 CAH    CAD    CAG    CAK        0.000    0.000   0
 LRG      CONST_19 CAD    CAG    CAK    CAV        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
 LRG      chir_01  CAX    CAQ    CAS    OAR       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
 LRG      plan-1    CAI       0.020
 LRG      plan-1    CAE       0.020
 LRG      plan-1    CAT       0.020
 LRG      plan-1    HAI       0.020
 LRG      plan-1    CAC       0.020
 LRG      plan-1    CAF       0.020
 LRG      plan-1    CAJ       0.020
 LRG      plan-1    HAE       0.020
 LRG      plan-1    HAC       0.020
 LRG      plan-1    HAF       0.020
 LRG      plan-1    HAJ       0.020
 LRG      plan-1    CAQ       0.020
 LRG      plan-2    CAS       0.020
 LRG      plan-2    CAX       0.020
 LRG      plan-2    OAB       0.020
 LRG      plan-2    OAA       0.020
 LRG      plan-3    CAU       0.020
 LRG      plan-3    OAR       0.020
 LRG      plan-3    CAN       0.020
 LRG      plan-3    CAM       0.020
 LRG      plan-3    CAP       0.020
 LRG      plan-3    CAO       0.020
 LRG      plan-3    CAW       0.020
 LRG      plan-3    HAN       0.020
 LRG      plan-3    HAP       0.020
 LRG      plan-3    HAM       0.020
 LRG      plan-3    HAO       0.020
 LRG      plan-3    CAV       0.020
 LRG      plan-4    CAV       0.020
 LRG      plan-4    CAW       0.020
 LRG      plan-4    CAK       0.020
 LRG      plan-4    CAL       0.020
 LRG      plan-4    CAG       0.020
 LRG      plan-4    CAD       0.020
 LRG      plan-4    CAH       0.020
 LRG      plan-4    HAK       0.020
 LRG      plan-4    HAG       0.020
 LRG      plan-4    HAD       0.020
 LRG      plan-4    HAH       0.020
 LRG      plan-4    HAL       0.020
# ------------------------------------------------------
