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
GRR      GRR '(2S)-2-(4-ethylphenoxy)-3-phenylprop' non-polymer        37  20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GRR
#
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
 GRR           OAB    O    OC       -0.500      0.000    0.000    0.000
 GRR           CAP    C    C         0.000     -0.861    0.868   -0.264
 GRR           OAC    O    OC       -0.500     -0.505    1.999   -0.665
 GRR           CAT    C    CH1       0.000     -2.325    0.553   -0.101
 GRR           HAT    H    H         0.000     -2.833    0.663   -1.069
 GRR           CAN    C    CH2       0.000     -2.944    1.516    0.914
 GRR           HAN    H    H         0.000     -2.752    2.545    0.603
 GRR           HANA   H    H         0.000     -2.499    1.345    1.896
 GRR           CAR    C    CR6       0.000     -4.431    1.282    0.987
 GRR           CAH    C    CR16      0.000     -5.282    1.984    0.156
 GRR           HAH    H    H         0.000     -4.882    2.707   -0.544
 GRR           CAF    C    CR16      0.000     -6.647    1.765    0.219
 GRR           HAF    H    H         0.000     -7.313    2.309   -0.439
 GRR           CAD    C    CR16      0.000     -7.158    0.851    1.120
 GRR           HAD    H    H         0.000     -8.227    0.682    1.172
 GRR           CAE    C    CR16      0.000     -6.307    0.153    1.955
 GRR           HAE    H    H         0.000     -6.709   -0.563    2.662
 GRR           CAG    C    CR16      0.000     -4.943    0.367    1.889
 GRR           HAG    H    H         0.000     -4.276   -0.181    2.543
 GRR           OAO    O    O2        0.000     -2.473   -0.790    0.365
 GRR           CAS    C    CR6       0.000     -2.473   -1.772   -0.575
 GRR           CAL    C    CR16      0.000     -2.217   -1.464   -1.903
 GRR           HAL    H    H         0.000     -2.018   -0.439   -2.193
 GRR           CAJ    C    CR16      0.000     -2.217   -2.463   -2.856
 GRR           HAJ    H    H         0.000     -2.018   -2.223   -3.893
 GRR           CAK    C    CR16      0.000     -2.732   -3.085   -0.209
 GRR           HAK    H    H         0.000     -2.936   -3.328    0.827
 GRR           CAI    C    CR16      0.000     -2.729   -4.082   -1.165
 GRR           HAI    H    H         0.000     -2.931   -5.107   -0.879
 GRR           CAQ    C    CR6       0.000     -2.470   -3.771   -2.487
 GRR           CAM    C    CH2       0.000     -2.469   -4.861   -3.529
 GRR           HAM    H    H         0.000     -2.159   -5.802   -3.071
 GRR           HAMA   H    H         0.000     -1.773   -4.599   -4.328
 GRR           CAA    C    CH3       0.000     -3.877   -5.013   -4.107
 GRR           HAAB   H    H         0.000     -4.180   -4.100   -4.552
 GRR           HAAA   H    H         0.000     -3.880   -5.778   -4.841
 GRR           HAA    H    H         0.000     -4.555   -5.268   -3.333
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
 GRR      OAB    n/a    CAP    START
 GRR      CAP    OAB    CAT    .
 GRR      OAC    CAP    .      .
 GRR      CAT    CAP    OAO    .
 GRR      HAT    CAT    .      .
 GRR      CAN    CAT    CAR    .
 GRR      HAN    CAN    .      .
 GRR      HANA   CAN    .      .
 GRR      CAR    CAN    CAH    .
 GRR      CAH    CAR    CAF    .
 GRR      HAH    CAH    .      .
 GRR      CAF    CAH    CAD    .
 GRR      HAF    CAF    .      .
 GRR      CAD    CAF    CAE    .
 GRR      HAD    CAD    .      .
 GRR      CAE    CAD    CAG    .
 GRR      HAE    CAE    .      .
 GRR      CAG    CAE    HAG    .
 GRR      HAG    CAG    .      .
 GRR      OAO    CAT    CAS    .
 GRR      CAS    OAO    CAK    .
 GRR      CAL    CAS    CAJ    .
 GRR      HAL    CAL    .      .
 GRR      CAJ    CAL    HAJ    .
 GRR      HAJ    CAJ    .      .
 GRR      CAK    CAS    CAI    .
 GRR      HAK    CAK    .      .
 GRR      CAI    CAK    CAQ    .
 GRR      HAI    CAI    .      .
 GRR      CAQ    CAI    CAM    .
 GRR      CAM    CAQ    CAA    .
 GRR      HAM    CAM    .      .
 GRR      HAMA   CAM    .      .
 GRR      CAA    CAM    HAA    .
 GRR      HAAB   CAA    .      .
 GRR      HAAA   CAA    .      .
 GRR      HAA    CAA    .      END
 GRR      CAQ    CAJ    .    ADD
 GRR      CAR    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
 GRR      CAA    CAM       single      1.513    0.020
 GRR      HAA    CAA       single      1.059    0.020
 GRR      HAAA   CAA       single      1.059    0.020
 GRR      HAAB   CAA       single      1.059    0.020
 GRR      CAM    CAQ       single      1.511    0.020
 GRR      HAM    CAM       single      1.092    0.020
 GRR      HAMA   CAM       single      1.092    0.020
 GRR      CAQ    CAJ       double      1.390    0.020
 GRR      CAQ    CAI       single      1.390    0.020
 GRR      CAJ    CAL       single      1.390    0.020
 GRR      HAJ    CAJ       single      1.083    0.020
 GRR      CAL    CAS       double      1.390    0.020
 GRR      HAL    CAL       single      1.083    0.020
 GRR      CAI    CAK       double      1.390    0.020
 GRR      HAI    CAI       single      1.083    0.020
 GRR      CAK    CAS       single      1.390    0.020
 GRR      HAK    CAK       single      1.083    0.020
 GRR      CAS    OAO       single      1.370    0.020
 GRR      OAO    CAT       single      1.426    0.020
 GRR      CAN    CAT       single      1.524    0.020
 GRR      CAT    CAP       single      1.500    0.020
 GRR      HAT    CAT       single      1.099    0.020
 GRR      CAP    OAB       deloc       1.250    0.020
 GRR      OAC    CAP       deloc       1.250    0.020
 GRR      CAR    CAN       single      1.511    0.020
 GRR      HAN    CAN       single      1.092    0.020
 GRR      HANA   CAN       single      1.092    0.020
 GRR      CAR    CAG       double      1.390    0.020
 GRR      CAH    CAR       single      1.390    0.020
 GRR      CAG    CAE       single      1.390    0.020
 GRR      HAG    CAG       single      1.083    0.020
 GRR      CAE    CAD       double      1.390    0.020
 GRR      HAE    CAE       single      1.083    0.020
 GRR      CAD    CAF       single      1.390    0.020
 GRR      HAD    CAD       single      1.083    0.020
 GRR      CAF    CAH       double      1.390    0.020
 GRR      HAF    CAF       single      1.083    0.020
 GRR      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
 GRR      OAB    CAP    OAC     123.000    3.000
 GRR      OAB    CAP    CAT     118.500    3.000
 GRR      OAC    CAP    CAT     118.500    3.000
 GRR      CAP    CAT    HAT     108.810    3.000
 GRR      CAP    CAT    CAN     109.470    3.000
 GRR      CAP    CAT    OAO     109.470    3.000
 GRR      HAT    CAT    CAN     108.340    3.000
 GRR      HAT    CAT    OAO     109.470    3.000
 GRR      CAN    CAT    OAO     109.470    3.000
 GRR      CAT    CAN    HAN     109.470    3.000
 GRR      CAT    CAN    HANA    109.470    3.000
 GRR      CAT    CAN    CAR     109.470    3.000
 GRR      HAN    CAN    HANA    107.900    3.000
 GRR      HAN    CAN    CAR     109.470    3.000
 GRR      HANA   CAN    CAR     109.470    3.000
 GRR      CAN    CAR    CAH     120.000    3.000
 GRR      CAN    CAR    CAG     120.000    3.000
 GRR      CAH    CAR    CAG     120.000    3.000
 GRR      CAR    CAH    HAH     120.000    3.000
 GRR      CAR    CAH    CAF     120.000    3.000
 GRR      HAH    CAH    CAF     120.000    3.000
 GRR      CAH    CAF    HAF     120.000    3.000
 GRR      CAH    CAF    CAD     120.000    3.000
 GRR      HAF    CAF    CAD     120.000    3.000
 GRR      CAF    CAD    HAD     120.000    3.000
 GRR      CAF    CAD    CAE     120.000    3.000
 GRR      HAD    CAD    CAE     120.000    3.000
 GRR      CAD    CAE    HAE     120.000    3.000
 GRR      CAD    CAE    CAG     120.000    3.000
 GRR      HAE    CAE    CAG     120.000    3.000
 GRR      CAE    CAG    HAG     120.000    3.000
 GRR      CAE    CAG    CAR     120.000    3.000
 GRR      HAG    CAG    CAR     120.000    3.000
 GRR      CAT    OAO    CAS     120.000    3.000
 GRR      OAO    CAS    CAL     120.000    3.000
 GRR      OAO    CAS    CAK     120.000    3.000
 GRR      CAL    CAS    CAK     120.000    3.000
 GRR      CAS    CAL    HAL     120.000    3.000
 GRR      CAS    CAL    CAJ     120.000    3.000
 GRR      HAL    CAL    CAJ     120.000    3.000
 GRR      CAL    CAJ    HAJ     120.000    3.000
 GRR      CAL    CAJ    CAQ     120.000    3.000
 GRR      HAJ    CAJ    CAQ     120.000    3.000
 GRR      CAS    CAK    HAK     120.000    3.000
 GRR      CAS    CAK    CAI     120.000    3.000
 GRR      HAK    CAK    CAI     120.000    3.000
 GRR      CAK    CAI    HAI     120.000    3.000
 GRR      CAK    CAI    CAQ     120.000    3.000
 GRR      HAI    CAI    CAQ     120.000    3.000
 GRR      CAI    CAQ    CAM     120.000    3.000
 GRR      CAI    CAQ    CAJ     120.000    3.000
 GRR      CAM    CAQ    CAJ     120.000    3.000
 GRR      CAQ    CAM    HAM     109.470    3.000
 GRR      CAQ    CAM    HAMA    109.470    3.000
 GRR      CAQ    CAM    CAA     109.500    3.000
 GRR      HAM    CAM    HAMA    107.900    3.000
 GRR      HAM    CAM    CAA     109.470    3.000
 GRR      HAMA   CAM    CAA     109.470    3.000
 GRR      CAM    CAA    HAAB    109.470    3.000
 GRR      CAM    CAA    HAAA    109.470    3.000
 GRR      CAM    CAA    HAA     109.470    3.000
 GRR      HAAB   CAA    HAAA    109.470    3.000
 GRR      HAAB   CAA    HAA     109.470    3.000
 GRR      HAAA   CAA    HAA     109.470    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
 GRR      var_1    OAB    CAP    CAT    OAO        0.068   20.000   3
 GRR      var_2    CAP    CAT    CAN    CAR      175.022   20.000   3
 GRR      var_3    CAT    CAN    CAR    CAH      -90.301   20.000   2
 GRR      CONST_1  CAN    CAR    CAG    CAE      180.000    0.000   0
 GRR      CONST_2  CAN    CAR    CAH    CAF      180.000    0.000   0
 GRR      CONST_3  CAR    CAH    CAF    CAD        0.000    0.000   0
 GRR      CONST_4  CAH    CAF    CAD    CAE        0.000    0.000   0
 GRR      CONST_5  CAF    CAD    CAE    CAG        0.000    0.000   0
 GRR      CONST_6  CAD    CAE    CAG    CAR        0.000    0.000   0
 GRR      var_4    CAP    CAT    OAO    CAS      -84.886   20.000   1
 GRR      var_5    CAT    OAO    CAS    CAK     -174.258   20.000   1
 GRR      CONST_7  OAO    CAS    CAL    CAJ      180.000    0.000   0
 GRR      CONST_8  CAS    CAL    CAJ    CAQ        0.000    0.000   0
 GRR      CONST_9  OAO    CAS    CAK    CAI      180.000    0.000   0
 GRR      CONST_10 CAS    CAK    CAI    CAQ        0.000    0.000   0
 GRR      CONST_11 CAK    CAI    CAQ    CAM      180.000    0.000   0
 GRR      CONST_12 CAI    CAQ    CAJ    CAL        0.000    0.000   0
 GRR      var_6    CAI    CAQ    CAM    CAA       90.040   20.000   2
 GRR      var_7    CAQ    CAM    CAA    HAA      -60.018   20.000   3
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
 GRR      chir_01  CAT    OAO    CAP    CAN       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
 GRR      plan-1    CAQ       0.020
 GRR      plan-1    CAM       0.020
 GRR      plan-1    CAJ       0.020
 GRR      plan-1    CAI       0.020
 GRR      plan-1    CAL       0.020
 GRR      plan-1    CAK       0.020
 GRR      plan-1    CAS       0.020
 GRR      plan-1    HAJ       0.020
 GRR      plan-1    HAL       0.020
 GRR      plan-1    HAI       0.020
 GRR      plan-1    HAK       0.020
 GRR      plan-1    OAO       0.020
 GRR      plan-2    CAP       0.020
 GRR      plan-2    CAT       0.020
 GRR      plan-2    OAC       0.020
 GRR      plan-2    OAB       0.020
 GRR      plan-3    CAR       0.020
 GRR      plan-3    CAN       0.020
 GRR      plan-3    CAG       0.020
 GRR      plan-3    CAH       0.020
 GRR      plan-3    CAE       0.020
 GRR      plan-3    CAD       0.020
 GRR      plan-3    CAF       0.020
 GRR      plan-3    HAG       0.020
 GRR      plan-3    HAE       0.020
 GRR      plan-3    HAD       0.020
 GRR      plan-3    HAF       0.020
 GRR      plan-3    HAH       0.020
# ------------------------------------------------------
