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
8MR      8MR '(3R)-4,4-DIFLUORO-3-[(4-METHOXYPHENY' non-polymer        30  19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_8MR
#
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
 8MR           OAJ    O    OC       -0.500      0.000    0.000    0.000
 8MR           CAK    C    C         0.000     -1.171   -0.215    0.384
 8MR           OAR    O    OC       -0.500     -1.444   -0.655    1.523
 8MR           CAL    C    CH2       0.000     -2.183    0.163   -0.675
 8MR           HAL1   H    H         0.000     -1.729   -0.037   -1.648
 8MR           HAL2   H    H         0.000     -2.375    1.233   -0.578
 8MR           CAM    C    CH1       0.000     -3.503   -0.607   -0.558
 8MR           HAM    H    H         0.000     -3.920   -0.424    0.442
 8MR           CAB    C    CH1       0.000     -3.335   -2.112   -0.737
 8MR           HAB    H    H         0.000     -2.655   -2.503    0.033
 8MR           FB     F    F         0.000     -4.537   -2.735   -0.646
 8MR           FA     F    F         0.000     -2.843   -2.391   -1.968
 8MR           SAN    S    ST        0.000     -4.660    0.002   -1.765
 8MR           OAS    O    OS        0.000     -5.947   -0.608   -1.507
 8MR           OAD    O    OS        0.000     -4.029   -0.116   -3.064
 8MR           CAO    C    CR6       0.000     -4.802    1.717   -1.372
 8MR           CAP    C    CR16      0.000     -5.770    2.129   -0.471
 8MR           HAP    H    H         0.000     -6.432    1.406   -0.010
 8MR           CAQ    C    CR16      0.000     -5.884    3.485   -0.162
 8MR           HAQ    H    H         0.000     -6.638    3.819    0.540
 8MR           CAE    C    CR16      0.000     -3.944    2.624   -1.973
 8MR           HAE    H    H         0.000     -3.193    2.284   -2.675
 8MR           CAF    C    CR16      0.000     -4.057    3.980   -1.664
 8MR           HAF    H    H         0.000     -3.392    4.698   -2.127
 8MR           CAG    C    CR6       0.000     -5.028    4.410   -0.758
 8MR           OAH    O    O2        0.000     -5.139    5.733   -0.456
 8MR           CAI    C    CH3       0.000     -6.152    6.103    0.476
 8MR           HAI3   H    H         0.000     -6.892    6.678   -0.017
 8MR           HAI2   H    H         0.000     -6.594    5.230    0.881
 8MR           HAI1   H    H         0.000     -5.721    6.675    1.256
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
 8MR      OAJ    n/a    CAK    START
 8MR      CAK    OAJ    CAL    .
 8MR      OAR    CAK    .      .
 8MR      CAL    CAK    CAM    .
 8MR      HAL1   CAL    .      .
 8MR      HAL2   CAL    .      .
 8MR      CAM    CAL    SAN    .
 8MR      HAM    CAM    .      .
 8MR      CAB    CAM    FA     .
 8MR      HAB    CAB    .      .
 8MR      FB     CAB    .      .
 8MR      FA     CAB    .      .
 8MR      SAN    CAM    CAO    .
 8MR      OAS    SAN    .      .
 8MR      OAD    SAN    .      .
 8MR      CAO    SAN    CAE    .
 8MR      CAP    CAO    CAQ    .
 8MR      HAP    CAP    .      .
 8MR      CAQ    CAP    HAQ    .
 8MR      HAQ    CAQ    .      .
 8MR      CAE    CAO    CAF    .
 8MR      HAE    CAE    .      .
 8MR      CAF    CAE    CAG    .
 8MR      HAF    CAF    .      .
 8MR      CAG    CAF    OAH    .
 8MR      OAH    CAG    CAI    .
 8MR      CAI    OAH    HAI1   .
 8MR      HAI3   CAI    .      .
 8MR      HAI2   CAI    .      .
 8MR      HAI1   CAI    .      END
 8MR      CAG    CAQ    .    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
 8MR      CAI    OAH       single      1.426    0.020
 8MR      HAI1   CAI       single      1.059    0.020
 8MR      HAI2   CAI       single      1.059    0.020
 8MR      HAI3   CAI       single      1.059    0.020
 8MR      OAH    CAG       single      1.370    0.020
 8MR      CAG    CAF       single      1.390    0.020
 8MR      CAG    CAQ       double      1.390    0.020
 8MR      CAQ    CAP       single      1.390    0.020
 8MR      HAQ    CAQ       single      1.083    0.020
 8MR      CAP    CAO       double      1.390    0.020
 8MR      HAP    CAP       single      1.083    0.020
 8MR      CAF    CAE       double      1.390    0.020
 8MR      HAF    CAF       single      1.083    0.020
 8MR      CAE    CAO       single      1.390    0.020
 8MR      HAE    CAE       single      1.083    0.020
 8MR      CAO    SAN       single      1.595    0.020
 8MR      SAN    CAM       single      1.665    0.020
 8MR      OAS    SAN       double      1.436    0.020
 8MR      OAD    SAN       double      1.436    0.020
 8MR      CAM    CAL       single      1.524    0.020
 8MR      CAB    CAM       single      1.524    0.020
 8MR      HAM    CAM       single      1.099    0.020
 8MR      FB     CAB       single      1.370    0.020
 8MR      FA     CAB       single      1.370    0.020
 8MR      HAB    CAB       single      1.099    0.020
 8MR      CAL    CAK       single      1.510    0.020
 8MR      HAL1   CAL       single      1.092    0.020
 8MR      HAL2   CAL       single      1.092    0.020
 8MR      OAR    CAK       deloc       1.250    0.020
 8MR      CAK    OAJ       deloc       1.250    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
 8MR      OAJ    CAK    OAR     123.000    3.000
 8MR      OAJ    CAK    CAL     118.500    3.000
 8MR      OAR    CAK    CAL     118.500    3.000
 8MR      CAK    CAL    HAL1    109.470    3.000
 8MR      CAK    CAL    HAL2    109.470    3.000
 8MR      CAK    CAL    CAM     109.470    3.000
 8MR      HAL1   CAL    HAL2    107.900    3.000
 8MR      HAL1   CAL    CAM     109.470    3.000
 8MR      HAL2   CAL    CAM     109.470    3.000
 8MR      CAL    CAM    HAM     108.340    3.000
 8MR      CAL    CAM    CAB     111.000    3.000
 8MR      CAL    CAM    SAN     109.500    3.000
 8MR      HAM    CAM    CAB     108.340    3.000
 8MR      HAM    CAM    SAN     109.500    3.000
 8MR      CAB    CAM    SAN     109.500    3.000
 8MR      CAM    CAB    HAB     108.340    3.000
 8MR      CAM    CAB    FB      109.500    3.000
 8MR      CAM    CAB    FA      109.500    3.000
 8MR      HAB    CAB    FB      109.500    3.000
 8MR      HAB    CAB    FA      109.500    3.000
 8MR      FB     CAB    FA      109.500    3.000
 8MR      CAM    SAN    OAS     109.500    3.000
 8MR      CAM    SAN    OAD     109.500    3.000
 8MR      CAM    SAN    CAO     109.500    3.000
 8MR      OAS    SAN    OAD     109.500    3.000
 8MR      OAS    SAN    CAO     109.500    3.000
 8MR      OAD    SAN    CAO     109.500    3.000
 8MR      SAN    CAO    CAP     120.000    3.000
 8MR      SAN    CAO    CAE     120.000    3.000
 8MR      CAP    CAO    CAE     120.000    3.000
 8MR      CAO    CAP    HAP     120.000    3.000
 8MR      CAO    CAP    CAQ     120.000    3.000
 8MR      HAP    CAP    CAQ     120.000    3.000
 8MR      CAP    CAQ    HAQ     120.000    3.000
 8MR      CAP    CAQ    CAG     120.000    3.000
 8MR      HAQ    CAQ    CAG     120.000    3.000
 8MR      CAO    CAE    HAE     120.000    3.000
 8MR      CAO    CAE    CAF     120.000    3.000
 8MR      HAE    CAE    CAF     120.000    3.000
 8MR      CAE    CAF    HAF     120.000    3.000
 8MR      CAE    CAF    CAG     120.000    3.000
 8MR      HAF    CAF    CAG     120.000    3.000
 8MR      CAF    CAG    OAH     120.000    3.000
 8MR      CAF    CAG    CAQ     120.000    3.000
 8MR      OAH    CAG    CAQ     120.000    3.000
 8MR      CAG    OAH    CAI     120.000    3.000
 8MR      OAH    CAI    HAI3    109.470    3.000
 8MR      OAH    CAI    HAI2    109.470    3.000
 8MR      OAH    CAI    HAI1    109.470    3.000
 8MR      HAI3   CAI    HAI2    109.470    3.000
 8MR      HAI3   CAI    HAI1    109.470    3.000
 8MR      HAI2   CAI    HAI1    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
 8MR      var_1    OAJ    CAK    CAL    CAM      154.456   20.000   3
 8MR      var_2    CAK    CAL    CAM    SAN      175.582   20.000   3
 8MR      var_3    CAL    CAM    CAB    FA       -61.103   20.000   3
 8MR      var_4    CAL    CAM    SAN    CAO      -58.364   20.000   1
 8MR      var_5    CAM    SAN    CAO    CAE       90.056   20.000   1
 8MR      CONST_1  SAN    CAO    CAP    CAQ      180.000    0.000   0
 8MR      CONST_2  CAO    CAP    CAQ    CAG        0.000    0.000   0
 8MR      CONST_3  SAN    CAO    CAE    CAF      180.000    0.000   0
 8MR      CONST_4  CAO    CAE    CAF    CAG        0.000    0.000   0
 8MR      CONST_5  CAE    CAF    CAG    OAH      180.000    0.000   0
 8MR      CONST_6  CAF    CAG    CAQ    CAP        0.000    0.000   0
 8MR      var_6    CAF    CAG    OAH    CAI      179.967   20.000   1
 8MR      var_7    CAG    OAH    CAI    HAI1     126.829   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
 8MR      chir_01  SAN    CAO    OAS    OAD       negativ
 8MR      chir_02  CAM    SAN    CAB    CAL       negativ
 8MR      chir_03  CAB    CAM    FA     FB        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
 8MR      plan-1    CAG       0.020
 8MR      plan-1    OAH       0.020
 8MR      plan-1    CAQ       0.020
 8MR      plan-1    CAF       0.020
 8MR      plan-1    CAP       0.020
 8MR      plan-1    CAE       0.020
 8MR      plan-1    CAO       0.020
 8MR      plan-1    HAQ       0.020
 8MR      plan-1    HAP       0.020
 8MR      plan-1    HAF       0.020
 8MR      plan-1    HAE       0.020
 8MR      plan-1    SAN       0.020
 8MR      plan-2    CAK       0.020
 8MR      plan-2    CAL       0.020
 8MR      plan-2    OAR       0.020
 8MR      plan-2    OAJ       0.020
# ------------------------------------------------------
