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
4MR      4MR '5-(4-PHENOXYPHENYL)-5-(4-PYRIMIDIN-2' non-polymer        56  34 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_4MR
#
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
 4MR           OBH    O    O         0.000      0.000    0.000    0.000
 4MR           CBD    C    CR6       0.000     -0.091    0.907    0.831
 4MR           NBE    N    NR16      0.000      0.973    1.266    1.639
 4MR           HNBE   H    H         0.000      1.852    0.726    1.506
 4MR           CBF    C    CR6       0.000      1.006    2.260    2.604
 4MR           OBG    O    O         0.000      2.014    2.494    3.273
 4MR           NBA    N    NR16      0.000     -0.173    2.972    2.767
 4MR           HNBA   H    H         0.000     -0.161    3.720    3.489
 4MR           CAZ    C    CR6       0.000     -1.364    2.804    2.082
 4MR           OAS    O    O         0.000     -2.351    3.506    2.314
 4MR           CAY    C    CT        0.000     -1.380    1.703    1.024
 4MR           NAX    N    NT        0.000     -2.375    0.733    1.481
 4MR           CBC    C    CH2       0.000     -3.693    1.369    1.608
 4MR           HBC1   H    H         0.000     -3.965    1.803    0.644
 4MR           HBC2   H    H         0.000     -3.627    2.161    2.357
 4MR           CBB    C    CH2       0.000     -4.757    0.351    2.031
 4MR           HBB1   H    H         0.000     -4.897   -0.370    1.223
 4MR           HBB2   H    H         0.000     -5.696    0.877    2.216
 4MR           NAW    N    NT        0.000     -4.340   -0.351    3.248
 4MR           CAV    C    CR6       0.000     -5.299   -0.988    4.044
 4MR           NAP    N    NRD6      0.000     -6.596   -0.928    3.638
 4MR           CAO    C    CR16      0.000     -7.494   -1.554    4.429
 4MR           HAO    H    H         0.000     -8.537   -1.528    4.138
 4MR           CAN    C    CR16      0.000     -7.159   -2.224    5.587
 4MR           HAN    H    H         0.000     -7.901   -2.717    6.203
 4MR           CAT    C    CR16      0.000     -5.818   -2.226    5.910
 4MR           HAT    H    H         0.000     -5.510   -2.741    6.812
 4MR           NAU    N    NRD6      0.000     -4.867   -1.623    5.167
 4MR           CAQ    C    CH2       0.000     -2.981   -0.906    3.229
 4MR           HAQ1   H    H         0.000     -2.955   -1.756    2.544
 4MR           HAQ2   H    H         0.000     -2.722   -1.242    4.235
 4MR           CAR    C    CH2       0.000     -1.976    0.152    2.769
 4MR           HAR2   H    H         0.000     -0.995   -0.318    2.668
 4MR           HAR1   H    H         0.000     -1.925    0.938    3.525
 4MR           CAK    C    CR6       0.000     -1.787    2.299   -0.291
 4MR           CAL    C    CR16      0.000     -1.480    3.626   -0.570
 4MR           HAL    H    H         0.000     -0.950    4.227    0.158
 4MR           CAM    C    CR16      0.000     -1.859    4.179   -1.793
 4MR           HAM    H    H         0.000     -1.621    5.212   -2.017
 4MR           CAH    C    CR16      0.000     -2.469    1.519   -1.219
 4MR           HAH    H    H         0.000     -2.704    0.486   -0.994
 4MR           CAI    C    CR16      0.000     -2.847    2.072   -2.441
 4MR           HAI    H    H         0.000     -3.378    1.469   -3.167
 4MR           CAJ    C    CR6       0.000     -2.542    3.403   -2.729
 4MR           OAG    O    O2        0.000     -2.913    3.944   -3.922
 4MR           CAD    C    CR6       0.000     -4.198    3.690   -4.372
 4MR           CAA    C    CR16      0.000     -5.255    3.800   -3.487
 4MR           HAA    H    H         0.000     -5.080    4.081   -2.456
 4MR           CAE    C    CR16      0.000     -4.390    3.333   -5.694
 4MR           HAE    H    H         0.000     -3.547    3.253   -6.369
 4MR           CAF    C    CR16      0.000     -5.685    3.078   -6.146
 4MR           HAF    H    H         0.000     -5.851    2.798   -7.179
 4MR           CAC    C    CR16      0.000     -6.765    3.184   -5.270
 4MR           HAC    H    H         0.000     -7.770    2.987   -5.622
 4MR           CAB    C    CR16      0.000     -6.549    3.545   -3.939
 4MR           HAB    H    H         0.000     -7.387    3.627   -3.258
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
 4MR      OBH    n/a    CBD    START
 4MR      CBD    OBH    CAY    .
 4MR      NBE    CBD    CBF    .
 4MR      HNBE   NBE    .      .
 4MR      CBF    NBE    NBA    .
 4MR      OBG    CBF    .      .
 4MR      NBA    CBF    CAZ    .
 4MR      HNBA   NBA    .      .
 4MR      CAZ    NBA    OAS    .
 4MR      OAS    CAZ    .      .
 4MR      CAY    CBD    CAK    .
 4MR      NAX    CAY    CBC    .
 4MR      CBC    NAX    CBB    .
 4MR      HBC1   CBC    .      .
 4MR      HBC2   CBC    .      .
 4MR      CBB    CBC    NAW    .
 4MR      HBB1   CBB    .      .
 4MR      HBB2   CBB    .      .
 4MR      NAW    CBB    CAQ    .
 4MR      CAV    NAW    NAP    .
 4MR      NAP    CAV    CAO    .
 4MR      CAO    NAP    CAN    .
 4MR      HAO    CAO    .      .
 4MR      CAN    CAO    CAT    .
 4MR      HAN    CAN    .      .
 4MR      CAT    CAN    NAU    .
 4MR      HAT    CAT    .      .
 4MR      NAU    CAT    .      .
 4MR      CAQ    NAW    CAR    .
 4MR      HAQ1   CAQ    .      .
 4MR      HAQ2   CAQ    .      .
 4MR      CAR    CAQ    HAR1   .
 4MR      HAR2   CAR    .      .
 4MR      HAR1   CAR    .      .
 4MR      CAK    CAY    CAH    .
 4MR      CAL    CAK    CAM    .
 4MR      HAL    CAL    .      .
 4MR      CAM    CAL    HAM    .
 4MR      HAM    CAM    .      .
 4MR      CAH    CAK    CAI    .
 4MR      HAH    CAH    .      .
 4MR      CAI    CAH    CAJ    .
 4MR      HAI    CAI    .      .
 4MR      CAJ    CAI    OAG    .
 4MR      OAG    CAJ    CAD    .
 4MR      CAD    OAG    CAE    .
 4MR      CAA    CAD    HAA    .
 4MR      HAA    CAA    .      .
 4MR      CAE    CAD    CAF    .
 4MR      HAE    CAE    .      .
 4MR      CAF    CAE    CAC    .
 4MR      HAF    CAF    .      .
 4MR      CAC    CAF    CAB    .
 4MR      HAC    CAC    .      .
 4MR      CAB    CAC    HAB    .
 4MR      HAB    CAB    .      END
 4MR      CAA    CAB    .    ADD
 4MR      CAJ    CAM    .    ADD
 4MR      CAY    CAZ    .    ADD
 4MR      NAX    CAR    .    ADD
 4MR      CAV    NAU    .    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
 4MR      CAA    CAB       double      1.390    0.020
 4MR      CAA    CAD       single      1.390    0.020
 4MR      HAA    CAA       single      1.083    0.020
 4MR      CAB    CAC       single      1.390    0.020
 4MR      HAB    CAB       single      1.083    0.020
 4MR      CAC    CAF       double      1.390    0.020
 4MR      HAC    CAC       single      1.083    0.020
 4MR      CAF    CAE       single      1.390    0.020
 4MR      HAF    CAF       single      1.083    0.020
 4MR      CAE    CAD       double      1.390    0.020
 4MR      HAE    CAE       single      1.083    0.020
 4MR      CAD    OAG       single      1.370    0.020
 4MR      OAG    CAJ       single      1.370    0.020
 4MR      CAJ    CAM       double      1.390    0.020
 4MR      CAJ    CAI       single      1.390    0.020
 4MR      CAM    CAL       single      1.390    0.020
 4MR      HAM    CAM       single      1.083    0.020
 4MR      CAL    CAK       double      1.390    0.020
 4MR      HAL    CAL       single      1.083    0.020
 4MR      CAI    CAH       double      1.390    0.020
 4MR      HAI    CAI       single      1.083    0.020
 4MR      CAH    CAK       single      1.390    0.020
 4MR      HAH    CAH       single      1.083    0.020
 4MR      CAK    CAY       single      1.500    0.020
 4MR      CAY    CAZ       single      1.500    0.020
 4MR      CAY    CBD       single      1.500    0.020
 4MR      NAX    CAY       single      1.472    0.020
 4MR      CAZ    NBA       single      1.337    0.020
 4MR      OAS    CAZ       double      1.250    0.020
 4MR      NBA    CBF       single      1.337    0.020
 4MR      HNBA   NBA       single      1.040    0.020
 4MR      OBG    CBF       double      1.250    0.020
 4MR      CBF    NBE       single      1.337    0.020
 4MR      NBE    CBD       single      1.337    0.020
 4MR      HNBE   NBE       single      1.040    0.020
 4MR      CBD    OBH       double      1.250    0.020
 4MR      CBC    NAX       single      1.469    0.020
 4MR      NAX    CAR       single      1.469    0.020
 4MR      CAR    CAQ       single      1.524    0.020
 4MR      HAR1   CAR       single      1.092    0.020
 4MR      HAR2   CAR       single      1.092    0.020
 4MR      CAQ    NAW       single      1.469    0.020
 4MR      HAQ1   CAQ       single      1.092    0.020
 4MR      HAQ2   CAQ       single      1.092    0.020
 4MR      CBB    CBC       single      1.524    0.020
 4MR      HBC1   CBC       single      1.092    0.020
 4MR      HBC2   CBC       single      1.092    0.020
 4MR      NAW    CBB       single      1.469    0.020
 4MR      HBB1   CBB       single      1.092    0.020
 4MR      HBB2   CBB       single      1.092    0.020
 4MR      CAV    NAW       single      1.405    0.020
 4MR      NAP    CAV       single      1.350    0.020
 4MR      CAV    NAU       double      1.350    0.020
 4MR      NAU    CAT       single      1.337    0.020
 4MR      CAT    CAN       double      1.390    0.020
 4MR      HAT    CAT       single      1.083    0.020
 4MR      CAN    CAO       single      1.390    0.020
 4MR      HAN    CAN       single      1.083    0.020
 4MR      CAO    NAP       double      1.337    0.020
 4MR      HAO    CAO       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
 4MR      OBH    CBD    NBE     120.000    3.000
 4MR      OBH    CBD    CAY     120.000    3.000
 4MR      NBE    CBD    CAY     120.000    3.000
 4MR      CBD    NBE    HNBE    120.000    3.000
 4MR      CBD    NBE    CBF     120.000    3.000
 4MR      HNBE   NBE    CBF     120.000    3.000
 4MR      NBE    CBF    OBG     120.000    3.000
 4MR      NBE    CBF    NBA     120.000    3.000
 4MR      OBG    CBF    NBA     120.000    3.000
 4MR      CBF    NBA    HNBA    120.000    3.000
 4MR      CBF    NBA    CAZ     120.000    3.000
 4MR      HNBA   NBA    CAZ     120.000    3.000
 4MR      NBA    CAZ    OAS     120.000    3.000
 4MR      NBA    CAZ    CAY     120.000    3.000
 4MR      OAS    CAZ    CAY     120.000    3.000
 4MR      CBD    CAY    NAX     109.500    3.000
 4MR      CBD    CAY    CAK     109.500    3.000
 4MR      CBD    CAY    CAZ     109.500    3.000
 4MR      NAX    CAY    CAK     109.500    3.000
 4MR      NAX    CAY    CAZ     109.500    3.000
 4MR      CAK    CAY    CAZ     109.500    3.000
 4MR      CAY    NAX    CBC     109.500    3.000
 4MR      CAY    NAX    CAR     109.500    3.000
 4MR      CBC    NAX    CAR     109.470    3.000
 4MR      NAX    CBC    HBC1    109.470    3.000
 4MR      NAX    CBC    HBC2    109.470    3.000
 4MR      NAX    CBC    CBB     109.470    3.000
 4MR      HBC1   CBC    HBC2    107.900    3.000
 4MR      HBC1   CBC    CBB     109.470    3.000
 4MR      HBC2   CBC    CBB     109.470    3.000
 4MR      CBC    CBB    HBB1    109.470    3.000
 4MR      CBC    CBB    HBB2    109.470    3.000
 4MR      CBC    CBB    NAW     109.470    3.000
 4MR      HBB1   CBB    HBB2    107.900    3.000
 4MR      HBB1   CBB    NAW     109.470    3.000
 4MR      HBB2   CBB    NAW     109.470    3.000
 4MR      CBB    NAW    CAV     109.500    3.000
 4MR      CBB    NAW    CAQ     109.470    3.000
 4MR      CAV    NAW    CAQ     109.500    3.000
 4MR      NAW    CAV    NAP     120.000    3.000
 4MR      NAW    CAV    NAU     120.000    3.000
 4MR      NAP    CAV    NAU     120.000    3.000
 4MR      CAV    NAP    CAO     120.000    3.000
 4MR      NAP    CAO    HAO     120.000    3.000
 4MR      NAP    CAO    CAN     120.000    3.000
 4MR      HAO    CAO    CAN     120.000    3.000
 4MR      CAO    CAN    HAN     120.000    3.000
 4MR      CAO    CAN    CAT     120.000    3.000
 4MR      HAN    CAN    CAT     120.000    3.000
 4MR      CAN    CAT    HAT     120.000    3.000
 4MR      CAN    CAT    NAU     120.000    3.000
 4MR      HAT    CAT    NAU     120.000    3.000
 4MR      CAT    NAU    CAV     120.000    3.000
 4MR      NAW    CAQ    HAQ1    109.470    3.000
 4MR      NAW    CAQ    HAQ2    109.470    3.000
 4MR      NAW    CAQ    CAR     109.470    3.000
 4MR      HAQ1   CAQ    HAQ2    107.900    3.000
 4MR      HAQ1   CAQ    CAR     109.470    3.000
 4MR      HAQ2   CAQ    CAR     109.470    3.000
 4MR      CAQ    CAR    HAR2    109.470    3.000
 4MR      CAQ    CAR    HAR1    109.470    3.000
 4MR      CAQ    CAR    NAX     109.470    3.000
 4MR      HAR2   CAR    HAR1    107.900    3.000
 4MR      HAR2   CAR    NAX     109.470    3.000
 4MR      HAR1   CAR    NAX     109.470    3.000
 4MR      CAY    CAK    CAL     120.000    3.000
 4MR      CAY    CAK    CAH     120.000    3.000
 4MR      CAL    CAK    CAH     120.000    3.000
 4MR      CAK    CAL    HAL     120.000    3.000
 4MR      CAK    CAL    CAM     120.000    3.000
 4MR      HAL    CAL    CAM     120.000    3.000
 4MR      CAL    CAM    HAM     120.000    3.000
 4MR      CAL    CAM    CAJ     120.000    3.000
 4MR      HAM    CAM    CAJ     120.000    3.000
 4MR      CAK    CAH    HAH     120.000    3.000
 4MR      CAK    CAH    CAI     120.000    3.000
 4MR      HAH    CAH    CAI     120.000    3.000
 4MR      CAH    CAI    HAI     120.000    3.000
 4MR      CAH    CAI    CAJ     120.000    3.000
 4MR      HAI    CAI    CAJ     120.000    3.000
 4MR      CAI    CAJ    OAG     120.000    3.000
 4MR      CAI    CAJ    CAM     120.000    3.000
 4MR      OAG    CAJ    CAM     120.000    3.000
 4MR      CAJ    OAG    CAD     120.000    3.000
 4MR      OAG    CAD    CAA     120.000    3.000
 4MR      OAG    CAD    CAE     120.000    3.000
 4MR      CAA    CAD    CAE     120.000    3.000
 4MR      CAD    CAA    HAA     120.000    3.000
 4MR      CAD    CAA    CAB     120.000    3.000
 4MR      HAA    CAA    CAB     120.000    3.000
 4MR      CAD    CAE    HAE     120.000    3.000
 4MR      CAD    CAE    CAF     120.000    3.000
 4MR      HAE    CAE    CAF     120.000    3.000
 4MR      CAE    CAF    HAF     120.000    3.000
 4MR      CAE    CAF    CAC     120.000    3.000
 4MR      HAF    CAF    CAC     120.000    3.000
 4MR      CAF    CAC    HAC     120.000    3.000
 4MR      CAF    CAC    CAB     120.000    3.000
 4MR      HAC    CAC    CAB     120.000    3.000
 4MR      CAC    CAB    HAB     120.000    3.000
 4MR      CAC    CAB    CAA     120.000    3.000
 4MR      HAB    CAB    CAA     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
 4MR      CONST_1  OBH    CBD    NBE    CBF      180.000    0.000   0
 4MR      CONST_2  CBD    NBE    CBF    NBA        0.000    0.000   0
 4MR      CONST_3  NBE    CBF    NBA    CAZ        0.000    0.000   0
 4MR      CONST_4  CBF    NBA    CAZ    OAS      180.000    0.000   0
 4MR      var_1    OBH    CBD    CAY    CAK      -60.000   20.000   1
 4MR      CONST_5  CBD    CAY    CAZ    NBA        0.000    0.000   0
 4MR      var_2    CBD    CAY    NAX    CBC     -175.846   20.000   1
 4MR      var_3    CAY    NAX    CAR    CAQ      180.000   20.000   1
 4MR      var_4    CAY    NAX    CBC    CBB      180.000   20.000   1
 4MR      var_5    NAX    CBC    CBB    NAW       60.000   20.000   3
 4MR      var_6    CBC    CBB    NAW    CAQ      -60.000   20.000   1
 4MR      var_7    CBB    NAW    CAV    NAP        0.306   20.000   1
 4MR      CONST_6  NAW    CAV    NAU    CAT      180.000    0.000   0
 4MR      CONST_7  NAW    CAV    NAP    CAO      180.000    0.000   0
 4MR      CONST_8  CAV    NAP    CAO    CAN        0.000    0.000   0
 4MR      CONST_9  NAP    CAO    CAN    CAT        0.000    0.000   0
 4MR      CONST_10 CAO    CAN    CAT    NAU        0.000    0.000   0
 4MR      CONST_11 CAN    CAT    NAU    CAV        0.000    0.000   0
 4MR      var_8    CBB    NAW    CAQ    CAR       60.000   20.000   1
 4MR      var_9    NAW    CAQ    CAR    NAX      -60.000   20.000   3
 4MR      var_10   CBD    CAY    CAK    CAH       81.308   20.000   1
 4MR      CONST_12 CAY    CAK    CAL    CAM      180.000    0.000   0
 4MR      CONST_13 CAK    CAL    CAM    CAJ        0.000    0.000   0
 4MR      CONST_14 CAY    CAK    CAH    CAI      180.000    0.000   0
 4MR      CONST_15 CAK    CAH    CAI    CAJ        0.000    0.000   0
 4MR      CONST_16 CAH    CAI    CAJ    OAG      180.000    0.000   0
 4MR      CONST_17 CAI    CAJ    CAM    CAL        0.000    0.000   0
 4MR      var_11   CAI    CAJ    OAG    CAD       44.923   20.000   1
 4MR      var_12   CAJ    OAG    CAD    CAE     -135.001   20.000   1
 4MR      CONST_18 OAG    CAD    CAA    CAB      180.000    0.000   0
 4MR      CONST_19 CAD    CAA    CAB    CAC        0.000    0.000   0
 4MR      CONST_20 OAG    CAD    CAE    CAF      180.000    0.000   0
 4MR      CONST_21 CAD    CAE    CAF    CAC        0.000    0.000   0
 4MR      CONST_22 CAE    CAF    CAC    CAB        0.000    0.000   0
 4MR      CONST_23 CAF    CAC    CAB    CAA        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
 4MR      chir_01  CAY    CAK    CAZ    CBD       positiv
 4MR      chir_02  NAX    CAY    CAR    CBC       negativ
 4MR      chir_03  NAW    CAQ    CBB    CAV       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
 4MR      plan-1    CAA       0.020
 4MR      plan-1    CAB       0.020
 4MR      plan-1    CAD       0.020
 4MR      plan-1    HAA       0.020
 4MR      plan-1    CAC       0.020
 4MR      plan-1    CAF       0.020
 4MR      plan-1    CAE       0.020
 4MR      plan-1    HAB       0.020
 4MR      plan-1    HAC       0.020
 4MR      plan-1    HAF       0.020
 4MR      plan-1    HAE       0.020
 4MR      plan-1    OAG       0.020
 4MR      plan-2    CAJ       0.020
 4MR      plan-2    OAG       0.020
 4MR      plan-2    CAM       0.020
 4MR      plan-2    CAI       0.020
 4MR      plan-2    CAL       0.020
 4MR      plan-2    CAH       0.020
 4MR      plan-2    CAK       0.020
 4MR      plan-2    HAM       0.020
 4MR      plan-2    HAL       0.020
 4MR      plan-2    HAI       0.020
 4MR      plan-2    HAH       0.020
 4MR      plan-2    CAY       0.020
 4MR      plan-3    CAZ       0.020
 4MR      plan-3    CAY       0.020
 4MR      plan-3    OAS       0.020
 4MR      plan-3    NBA       0.020
 4MR      plan-3    CBF       0.020
 4MR      plan-3    NBE       0.020
 4MR      plan-3    CBD       0.020
 4MR      plan-3    HNBA      0.020
 4MR      plan-3    OBG       0.020
 4MR      plan-3    HNBE      0.020
 4MR      plan-3    OBH       0.020
 4MR      plan-4    CAV       0.020
 4MR      plan-4    NAW       0.020
 4MR      plan-4    NAU       0.020
 4MR      plan-4    NAP       0.020
 4MR      plan-4    CAT       0.020
 4MR      plan-4    CAN       0.020
 4MR      plan-4    CAO       0.020
 4MR      plan-4    HAT       0.020
 4MR      plan-4    HAN       0.020
 4MR      plan-4    HAO       0.020
# ------------------------------------------------------
