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
YRG      YRG '(2S)-2-(4-chlorophenoxy)-3-phenylpro' non-polymer        31  19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_YRG
#
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
 YRG           OAA    O    OC       -0.500      0.000    0.000    0.000
 YRG           CAO    C    C         0.000     -0.836   -0.914    0.176
 YRG           OAB    O    OC       -0.500     -0.452   -2.061    0.492
 YRG           CAS    C    CH1       0.000     -2.307   -0.631    0.006
 YRG           HAS    H    H         0.000     -2.831   -0.836    0.950
 YRG           OAN    O    O2        0.000     -2.490    0.740   -0.354
 YRG           CAR    C    CR6       0.000     -2.540    1.642    0.660
 YRG           CAL    C    CR16      0.000     -2.300    1.235    1.965
 YRG           HAL    H    H         0.000     -2.073    0.197    2.175
 YRG           CAJ    C    CR16      0.000     -2.351    2.155    2.995
 YRG           HAJ    H    H         0.000     -2.169    1.837    4.014
 YRG           CAP    C    CR6       0.000     -2.634    3.482    2.725
 YRG           CLAC   CL   CL        0.000     -2.697    4.635    4.022
 YRG           CAI    C    CR16      0.000     -2.867    3.891    1.425
 YRG           HAI    H    H         0.000     -3.089    4.930    1.216
 YRG           CAK    C    CR16      0.000     -2.818    2.974    0.391
 YRG           HAK    H    H         0.000     -2.996    3.296   -0.627
 YRG           CAM    C    CH2       0.000     -2.873   -1.528   -1.097
 YRG           HAM    H    H         0.000     -2.653   -2.572   -0.866
 YRG           HAMA   H    H         0.000     -2.415   -1.263   -2.052
 YRG           CAQ    C    CR6       0.000     -4.365   -1.335   -1.183
 YRG           CAH    C    CR16      0.000     -5.210   -2.129   -0.430
 YRG           HAH    H    H         0.000     -4.800   -2.894    0.218
 YRG           CAF    C    CR16      0.000     -6.579   -1.948   -0.505
 YRG           HAF    H    H         0.000     -7.240   -2.563    0.093
 YRG           CAD    C    CR16      0.000     -7.103   -0.981   -1.342
 YRG           HAD    H    H         0.000     -8.175   -0.842   -1.405
 YRG           CAE    C    CR16      0.000     -6.258   -0.190   -2.100
 YRG           HAE    H    H         0.000     -6.669    0.568   -2.755
 YRG           CAG    C    CR16      0.000     -4.890   -0.369   -2.021
 YRG           HAG    H    H         0.000     -4.229    0.250   -2.615
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
 YRG      OAA    n/a    CAO    START
 YRG      CAO    OAA    CAS    .
 YRG      OAB    CAO    .      .
 YRG      CAS    CAO    CAM    .
 YRG      HAS    CAS    .      .
 YRG      OAN    CAS    CAR    .
 YRG      CAR    OAN    CAK    .
 YRG      CAL    CAR    CAJ    .
 YRG      HAL    CAL    .      .
 YRG      CAJ    CAL    CAP    .
 YRG      HAJ    CAJ    .      .
 YRG      CAP    CAJ    CAI    .
 YRG      CLAC   CAP    .      .
 YRG      CAI    CAP    HAI    .
 YRG      HAI    CAI    .      .
 YRG      CAK    CAR    HAK    .
 YRG      HAK    CAK    .      .
 YRG      CAM    CAS    CAQ    .
 YRG      HAM    CAM    .      .
 YRG      HAMA   CAM    .      .
 YRG      CAQ    CAM    CAH    .
 YRG      CAH    CAQ    CAF    .
 YRG      HAH    CAH    .      .
 YRG      CAF    CAH    CAD    .
 YRG      HAF    CAF    .      .
 YRG      CAD    CAF    CAE    .
 YRG      HAD    CAD    .      .
 YRG      CAE    CAD    CAG    .
 YRG      HAE    CAE    .      .
 YRG      CAG    CAE    HAG    .
 YRG      HAG    CAG    .      END
 YRG      CAK    CAI    .    ADD
 YRG      CAQ    CAG    .    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
 YRG      CAK    CAR       double      1.390    0.020
 YRG      CAK    CAI       single      1.390    0.020
 YRG      HAK    CAK       single      1.083    0.020
 YRG      CAI    CAP       double      1.390    0.020
 YRG      HAI    CAI       single      1.083    0.020
 YRG      CAP    CAJ       single      1.390    0.020
 YRG      CLAC   CAP       single      1.795    0.020
 YRG      CAJ    CAL       double      1.390    0.020
 YRG      HAJ    CAJ       single      1.083    0.020
 YRG      CAL    CAR       single      1.390    0.020
 YRG      HAL    CAL       single      1.083    0.020
 YRG      CAR    OAN       single      1.370    0.020
 YRG      OAN    CAS       single      1.426    0.020
 YRG      CAM    CAS       single      1.524    0.020
 YRG      CAS    CAO       single      1.500    0.020
 YRG      HAS    CAS       single      1.099    0.020
 YRG      CAO    OAA       deloc       1.250    0.020
 YRG      OAB    CAO       deloc       1.250    0.020
 YRG      CAQ    CAM       single      1.511    0.020
 YRG      HAM    CAM       single      1.092    0.020
 YRG      HAMA   CAM       single      1.092    0.020
 YRG      CAH    CAQ       double      1.390    0.020
 YRG      CAQ    CAG       single      1.390    0.020
 YRG      CAG    CAE       double      1.390    0.020
 YRG      HAG    CAG       single      1.083    0.020
 YRG      CAE    CAD       single      1.390    0.020
 YRG      HAE    CAE       single      1.083    0.020
 YRG      CAD    CAF       double      1.390    0.020
 YRG      HAD    CAD       single      1.083    0.020
 YRG      CAF    CAH       single      1.390    0.020
 YRG      HAF    CAF       single      1.083    0.020
 YRG      HAH    CAH       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
 YRG      OAA    CAO    OAB     123.000    3.000
 YRG      OAA    CAO    CAS     118.500    3.000
 YRG      OAB    CAO    CAS     118.500    3.000
 YRG      CAO    CAS    HAS     108.810    3.000
 YRG      CAO    CAS    OAN     109.470    3.000
 YRG      CAO    CAS    CAM     109.470    3.000
 YRG      HAS    CAS    OAN     109.470    3.000
 YRG      HAS    CAS    CAM     108.340    3.000
 YRG      OAN    CAS    CAM     109.470    3.000
 YRG      CAS    OAN    CAR     120.000    3.000
 YRG      OAN    CAR    CAL     120.000    3.000
 YRG      OAN    CAR    CAK     120.000    3.000
 YRG      CAL    CAR    CAK     120.000    3.000
 YRG      CAR    CAL    HAL     120.000    3.000
 YRG      CAR    CAL    CAJ     120.000    3.000
 YRG      HAL    CAL    CAJ     120.000    3.000
 YRG      CAL    CAJ    HAJ     120.000    3.000
 YRG      CAL    CAJ    CAP     120.000    3.000
 YRG      HAJ    CAJ    CAP     120.000    3.000
 YRG      CAJ    CAP    CLAC    120.000    3.000
 YRG      CAJ    CAP    CAI     120.000    3.000
 YRG      CLAC   CAP    CAI     120.000    3.000
 YRG      CAP    CAI    HAI     120.000    3.000
 YRG      CAP    CAI    CAK     120.000    3.000
 YRG      HAI    CAI    CAK     120.000    3.000
 YRG      CAR    CAK    HAK     120.000    3.000
 YRG      CAR    CAK    CAI     120.000    3.000
 YRG      HAK    CAK    CAI     120.000    3.000
 YRG      CAS    CAM    HAM     109.470    3.000
 YRG      CAS    CAM    HAMA    109.470    3.000
 YRG      CAS    CAM    CAQ     109.470    3.000
 YRG      HAM    CAM    HAMA    107.900    3.000
 YRG      HAM    CAM    CAQ     109.470    3.000
 YRG      HAMA   CAM    CAQ     109.470    3.000
 YRG      CAM    CAQ    CAH     120.000    3.000
 YRG      CAM    CAQ    CAG     120.000    3.000
 YRG      CAH    CAQ    CAG     120.000    3.000
 YRG      CAQ    CAH    HAH     120.000    3.000
 YRG      CAQ    CAH    CAF     120.000    3.000
 YRG      HAH    CAH    CAF     120.000    3.000
 YRG      CAH    CAF    HAF     120.000    3.000
 YRG      CAH    CAF    CAD     120.000    3.000
 YRG      HAF    CAF    CAD     120.000    3.000
 YRG      CAF    CAD    HAD     120.000    3.000
 YRG      CAF    CAD    CAE     120.000    3.000
 YRG      HAD    CAD    CAE     120.000    3.000
 YRG      CAD    CAE    HAE     120.000    3.000
 YRG      CAD    CAE    CAG     120.000    3.000
 YRG      HAE    CAE    CAG     120.000    3.000
 YRG      CAE    CAG    HAG     120.000    3.000
 YRG      CAE    CAG    CAQ     120.000    3.000
 YRG      HAG    CAG    CAQ     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
 YRG      var_1    OAA    CAO    CAS    CAM      119.962   20.000   3
 YRG      var_2    CAO    CAS    OAN    CAR      -84.856   20.000   1
 YRG      var_3    CAS    OAN    CAR    CAK     -175.034   20.000   1
 YRG      CONST_1  OAN    CAR    CAL    CAJ      180.000    0.000   0
 YRG      CONST_2  CAR    CAL    CAJ    CAP        0.000    0.000   0
 YRG      CONST_3  CAL    CAJ    CAP    CAI        0.000    0.000   0
 YRG      CONST_4  CAJ    CAP    CAI    CAK        0.000    0.000   0
 YRG      CONST_5  OAN    CAR    CAK    CAI      180.000    0.000   0
 YRG      CONST_6  CAR    CAK    CAI    CAP        0.000    0.000   0
 YRG      var_4    CAO    CAS    CAM    CAQ      174.984   20.000   3
 YRG      var_5    CAS    CAM    CAQ    CAH      -90.255   20.000   2
 YRG      CONST_7  CAM    CAQ    CAG    CAE      180.000    0.000   0
 YRG      CONST_8  CAM    CAQ    CAH    CAF      180.000    0.000   0
 YRG      CONST_9  CAQ    CAH    CAF    CAD        0.000    0.000   0
 YRG      CONST_10 CAH    CAF    CAD    CAE        0.000    0.000   0
 YRG      CONST_11 CAF    CAD    CAE    CAG        0.000    0.000   0
 YRG      CONST_12 CAD    CAE    CAG    CAQ        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
 YRG      chir_01  CAS    OAN    CAO    CAM       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
 YRG      plan-1    CAK       0.020
 YRG      plan-1    CAI       0.020
 YRG      plan-1    CAR       0.020
 YRG      plan-1    HAK       0.020
 YRG      plan-1    CAP       0.020
 YRG      plan-1    CAJ       0.020
 YRG      plan-1    CAL       0.020
 YRG      plan-1    HAI       0.020
 YRG      plan-1    CLAC      0.020
 YRG      plan-1    HAJ       0.020
 YRG      plan-1    HAL       0.020
 YRG      plan-1    OAN       0.020
 YRG      plan-2    CAO       0.020
 YRG      plan-2    CAS       0.020
 YRG      plan-2    OAB       0.020
 YRG      plan-2    OAA       0.020
 YRG      plan-3    CAQ       0.020
 YRG      plan-3    CAM       0.020
 YRG      plan-3    CAG       0.020
 YRG      plan-3    CAH       0.020
 YRG      plan-3    CAE       0.020
 YRG      plan-3    CAD       0.020
 YRG      plan-3    CAF       0.020
 YRG      plan-3    HAG       0.020
 YRG      plan-3    HAE       0.020
 YRG      plan-3    HAD       0.020
 YRG      plan-3    HAF       0.020
 YRG      plan-3    HAH       0.020
# ------------------------------------------------------
