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
EES      EES '3-CHLORO-2-(4-HYDROXYPHENYL)-2H-INDA' non-polymer        27  18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_EES
#
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
 EES           CL1    CL   CL        0.000      0.000    0.000    0.000
 EES           CAP    C    CR5       0.000     -1.314    1.099   -0.280
 EES           NAS    N    NR5       0.000     -2.623    0.803   -0.205
 EES           CAO    C    CR6       0.000     -3.146   -0.458    0.114
 EES           CAG    C    CR16      0.000     -4.319   -0.557    0.849
 EES           HAG    H    H         0.000     -4.831    0.340    1.176
 EES           CAE    C    CR16      0.000     -4.834   -1.799    1.164
 EES           HAE    H    H         0.000     -5.749   -1.877    1.738
 EES           CAM    C    CR6       0.000     -4.179   -2.948    0.744
 EES           OAB    O    OH1       0.000     -4.687   -4.170    1.052
 EES           HOAB   H    H         0.000     -4.327   -4.464    1.900
 EES           CAD    C    CR16      0.000     -3.003   -2.849    0.014
 EES           HAD    H    H         0.000     -2.490   -3.746   -0.310
 EES           CAF    C    CR16      0.000     -2.488   -1.608   -0.301
 EES           HAF    H    H         0.000     -1.570   -1.531   -0.870
 EES           NAL    N    NRD5      0.000     -3.386    1.940   -0.490
 EES           CAQ    C    CR56      0.000     -2.573    2.950   -0.752
 EES           CAR    C    CR56      0.000     -1.200    2.435   -0.623
 EES           CAI    C    CR16      0.000     -2.757    4.304   -1.101
 EES           HAI    H    H         0.000     -3.756    4.710   -1.203
 EES           CAH    C    CR16      0.000     -1.676    5.096   -1.309
 EES           HAH    H    H         0.000     -1.827    6.135   -1.577
 EES           CAN    C    CR6       0.000     -0.369    4.609   -1.186
 EES           OAC    O    OH1       0.000      0.677    5.450   -1.406
 EES           HOAC   H    H         0.000      0.921    5.422   -2.341
 EES           CAJ    C    CR16      0.000     -0.120    3.313   -0.853
 EES           HAJ    H    H         0.000      0.899    2.958   -0.765
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
 EES      CL1    n/a    CAP    START
 EES      CAP    CL1    NAS    .
 EES      NAS    CAP    NAL    .
 EES      CAO    NAS    CAG    .
 EES      CAG    CAO    CAE    .
 EES      HAG    CAG    .      .
 EES      CAE    CAG    CAM    .
 EES      HAE    CAE    .      .
 EES      CAM    CAE    CAD    .
 EES      OAB    CAM    HOAB   .
 EES      HOAB   OAB    .      .
 EES      CAD    CAM    CAF    .
 EES      HAD    CAD    .      .
 EES      CAF    CAD    HAF    .
 EES      HAF    CAF    .      .
 EES      NAL    NAS    CAQ    .
 EES      CAQ    NAL    CAI    .
 EES      CAR    CAQ    .      .
 EES      CAI    CAQ    CAH    .
 EES      HAI    CAI    .      .
 EES      CAH    CAI    CAN    .
 EES      HAH    CAH    .      .
 EES      CAN    CAH    CAJ    .
 EES      OAC    CAN    HOAC   .
 EES      HOAC   OAC    .      .
 EES      CAJ    CAN    HAJ    .
 EES      HAJ    CAJ    .      END
 EES      CAP    CAR    .    ADD
 EES      CAR    CAJ    .    ADD
 EES      CAO    CAF    .    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
 EES      CAP    CL1       single      1.845    0.020
 EES      CAP    CAR       double      1.490    0.020
 EES      NAS    CAP       single      1.337    0.020
 EES      CAR    CAQ       single      1.490    0.020
 EES      CAR    CAJ       single      1.390    0.020
 EES      CAJ    CAN       double      1.390    0.020
 EES      HAJ    CAJ       single      1.083    0.020
 EES      CAN    CAH       single      1.390    0.020
 EES      OAC    CAN       single      1.362    0.020
 EES      HOAC   OAC       single      0.967    0.020
 EES      CAH    CAI       double      1.390    0.020
 EES      HAH    CAH       single      1.083    0.020
 EES      CAI    CAQ       single      1.390    0.020
 EES      HAI    CAI       single      1.083    0.020
 EES      CAQ    NAL       double      1.350    0.020
 EES      NAL    NAS       single      1.402    0.020
 EES      CAO    NAS       single      1.337    0.020
 EES      CAG    CAO       single      1.390    0.020
 EES      CAO    CAF       double      1.390    0.020
 EES      CAF    CAD       single      1.390    0.020
 EES      HAF    CAF       single      1.083    0.020
 EES      CAD    CAM       double      1.390    0.020
 EES      HAD    CAD       single      1.083    0.020
 EES      CAE    CAG       double      1.390    0.020
 EES      HAG    CAG       single      1.083    0.020
 EES      CAM    CAE       single      1.390    0.020
 EES      HAE    CAE       single      1.083    0.020
 EES      OAB    CAM       single      1.362    0.020
 EES      HOAB   OAB       single      0.967    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
 EES      CL1    CAP    NAS     108.000    3.000
 EES      CL1    CAP    CAR     108.000    3.000
 EES      NAS    CAP    CAR     108.000    3.000
 EES      CAP    NAS    CAO     108.000    3.000
 EES      CAP    NAS    NAL     108.000    3.000
 EES      CAO    NAS    NAL     108.000    3.000
 EES      NAS    CAO    CAG     132.000    3.000
 EES      NAS    CAO    CAF     132.000    3.000
 EES      CAG    CAO    CAF     120.000    3.000
 EES      CAO    CAG    HAG     120.000    3.000
 EES      CAO    CAG    CAE     120.000    3.000
 EES      HAG    CAG    CAE     120.000    3.000
 EES      CAG    CAE    HAE     120.000    3.000
 EES      CAG    CAE    CAM     120.000    3.000
 EES      HAE    CAE    CAM     120.000    3.000
 EES      CAE    CAM    OAB     120.000    3.000
 EES      CAE    CAM    CAD     120.000    3.000
 EES      OAB    CAM    CAD     120.000    3.000
 EES      CAM    OAB    HOAB    109.470    3.000
 EES      CAM    CAD    HAD     120.000    3.000
 EES      CAM    CAD    CAF     120.000    3.000
 EES      HAD    CAD    CAF     120.000    3.000
 EES      CAD    CAF    HAF     120.000    3.000
 EES      CAD    CAF    CAO     120.000    3.000
 EES      HAF    CAF    CAO     120.000    3.000
 EES      NAS    NAL    CAQ     108.000    3.000
 EES      NAL    CAQ    CAR     108.000    3.000
 EES      NAL    CAQ    CAI     132.000    3.000
 EES      CAR    CAQ    CAI     120.000    3.000
 EES      CAQ    CAR    CAP     108.000    3.000
 EES      CAQ    CAR    CAJ     120.000    3.000
 EES      CAP    CAR    CAJ     126.000    3.000
 EES      CAQ    CAI    HAI     120.000    3.000
 EES      CAQ    CAI    CAH     120.000    3.000
 EES      HAI    CAI    CAH     120.000    3.000
 EES      CAI    CAH    HAH     120.000    3.000
 EES      CAI    CAH    CAN     120.000    3.000
 EES      HAH    CAH    CAN     120.000    3.000
 EES      CAH    CAN    OAC     120.000    3.000
 EES      CAH    CAN    CAJ     120.000    3.000
 EES      OAC    CAN    CAJ     120.000    3.000
 EES      CAN    OAC    HOAC    109.470    3.000
 EES      CAN    CAJ    HAJ     120.000    3.000
 EES      CAN    CAJ    CAR     120.000    3.000
 EES      HAJ    CAJ    CAR     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
 EES      CONST_1  CL1    CAP    CAR    CAQ      180.000    0.000   0
 EES      CONST_2  CL1    CAP    NAS    NAL      180.000    0.000   0
 EES      var_1    CAP    NAS    CAO    CAG      145.026   20.000   1
 EES      CONST_3  NAS    CAO    CAF    CAD      180.000    0.000   0
 EES      CONST_4  NAS    CAO    CAG    CAE      180.000    0.000   0
 EES      CONST_5  CAO    CAG    CAE    CAM        0.000    0.000   0
 EES      CONST_6  CAG    CAE    CAM    CAD        0.000    0.000   0
 EES      var_2    CAE    CAM    OAB    HOAB     -89.706   20.000   1
 EES      CONST_7  CAE    CAM    CAD    CAF        0.000    0.000   0
 EES      CONST_8  CAM    CAD    CAF    CAO        0.000    0.000   0
 EES      CONST_9  CAP    NAS    NAL    CAQ        0.000    0.000   0
 EES      CONST_10 NAS    NAL    CAQ    CAI      180.000    0.000   0
 EES      CONST_11 NAL    CAQ    CAR    CAP        0.000    0.000   0
 EES      CONST_12 CAQ    CAR    CAJ    CAN        0.000    0.000   0
 EES      CONST_13 NAL    CAQ    CAI    CAH      180.000    0.000   0
 EES      CONST_14 CAQ    CAI    CAH    CAN        0.000    0.000   0
 EES      CONST_15 CAI    CAH    CAN    CAJ        0.000    0.000   0
 EES      var_3    CAH    CAN    OAC    HOAC     -89.935   20.000   1
 EES      CONST_16 CAH    CAN    CAJ    CAR        0.000    0.000   0
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
 EES      plan-1    CAP       0.020
 EES      plan-1    CL1       0.020
 EES      plan-1    CAR       0.020
 EES      plan-1    NAS       0.020
 EES      plan-1    NAL       0.020
 EES      plan-1    CAJ       0.020
 EES      plan-1    CAQ       0.020
 EES      plan-1    CAN       0.020
 EES      plan-1    CAH       0.020
 EES      plan-1    CAI       0.020
 EES      plan-1    HAJ       0.020
 EES      plan-1    OAC       0.020
 EES      plan-1    HAH       0.020
 EES      plan-1    HAI       0.020
 EES      plan-1    CAO       0.020
 EES      plan-2    CAO       0.020
 EES      plan-2    NAS       0.020
 EES      plan-2    CAF       0.020
 EES      plan-2    CAG       0.020
 EES      plan-2    CAD       0.020
 EES      plan-2    CAE       0.020
 EES      plan-2    CAM       0.020
 EES      plan-2    HAF       0.020
 EES      plan-2    HAD       0.020
 EES      plan-2    HAG       0.020
 EES      plan-2    HAE       0.020
 EES      plan-2    OAB       0.020
# ------------------------------------------------------
