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
EYK      EYK '2-tert-butylbenzene-1,4-diol        ' non-polymer        26  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_EYK
#
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
 EYK           OAE    O    OH1       0.000      0.000    0.000    0.000
 EYK           HOAE   H    H         0.000      0.323    0.018    0.911
 EYK           CAJ    C    CR6       0.000     -1.350   -0.157    0.001
 EYK           CAK    C    CR6       0.000     -2.178    0.957    0.028
 EYK           CAL    C    CT        0.000     -1.579    2.339    0.055
 EYK           CAC    C    CH3       0.000     -0.716    2.497    1.308
 EYK           HACB   H    H         0.000      0.061    1.777    1.296
 EYK           HACA   H    H         0.000     -0.295    3.469    1.328
 EYK           HAC    H    H         0.000     -1.314    2.355    2.171
 EYK           CAB    C    CH3       0.000     -0.715    2.545   -1.190
 EYK           HABB   H    H         0.000      0.063    1.826   -1.204
 EYK           HABA   H    H         0.000     -1.312    2.436   -2.058
 EYK           HAB    H    H         0.000     -0.294    3.518   -1.172
 EYK           CAA    C    CH3       0.000     -2.701    3.380    0.075
 EYK           HAAB   H    H         0.000     -3.301    3.239    0.936
 EYK           HAAA   H    H         0.000     -2.282    4.353    0.093
 EYK           HAA    H    H         0.000     -3.300    3.272   -0.793
 EYK           CAG    C    CR16      0.000     -1.901   -1.429   -0.019
 EYK           HAG    H    H         0.000     -1.255   -2.298   -0.032
 EYK           CAF    C    CR16      0.000     -3.273   -1.588   -0.022
 EYK           HAF    H    H         0.000     -3.703   -2.582   -0.042
 EYK           CAI    C    CR6       0.000     -4.100   -0.476    0.000
 EYK           OAD    O    OH1       0.000     -5.451   -0.632   -0.004
 EYK           HOAD   H    H         0.000     -5.770   -0.652   -0.917
 EYK           CAH    C    CR16      0.000     -3.550    0.797    0.024
 EYK           HAH    H    H         0.000     -4.196    1.666    0.039
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
 EYK      OAE    n/a    CAJ    START
 EYK      HOAE   OAE    .      .
 EYK      CAJ    OAE    CAG    .
 EYK      CAK    CAJ    CAL    .
 EYK      CAL    CAK    CAA    .
 EYK      CAC    CAL    HAC    .
 EYK      HACB   CAC    .      .
 EYK      HACA   CAC    .      .
 EYK      HAC    CAC    .      .
 EYK      CAB    CAL    HAB    .
 EYK      HABB   CAB    .      .
 EYK      HABA   CAB    .      .
 EYK      HAB    CAB    .      .
 EYK      CAA    CAL    HAA    .
 EYK      HAAB   CAA    .      .
 EYK      HAAA   CAA    .      .
 EYK      HAA    CAA    .      .
 EYK      CAG    CAJ    CAF    .
 EYK      HAG    CAG    .      .
 EYK      CAF    CAG    CAI    .
 EYK      HAF    CAF    .      .
 EYK      CAI    CAF    CAH    .
 EYK      OAD    CAI    HOAD   .
 EYK      HOAD   OAD    .      .
 EYK      CAH    CAI    HAH    .
 EYK      HAH    CAH    .      END
 EYK      CAK    CAH    .    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
 EYK      CAA    CAL       single      1.524    0.020
 EYK      CAB    CAL       single      1.524    0.020
 EYK      CAC    CAL       single      1.524    0.020
 EYK      CAL    CAK       single      1.500    0.020
 EYK      CAK    CAH       double      1.390    0.020
 EYK      CAK    CAJ       single      1.487    0.020
 EYK      CAH    CAI       single      1.390    0.020
 EYK      OAD    CAI       single      1.362    0.020
 EYK      CAI    CAF       double      1.390    0.020
 EYK      CAF    CAG       single      1.390    0.020
 EYK      CAG    CAJ       double      1.390    0.020
 EYK      CAJ    OAE       single      1.362    0.020
 EYK      HAA    CAA       single      1.059    0.020
 EYK      HAAA   CAA       single      1.059    0.020
 EYK      HAAB   CAA       single      1.059    0.020
 EYK      HAB    CAB       single      1.059    0.020
 EYK      HABA   CAB       single      1.059    0.020
 EYK      HABB   CAB       single      1.059    0.020
 EYK      HAC    CAC       single      1.059    0.020
 EYK      HACA   CAC       single      1.059    0.020
 EYK      HACB   CAC       single      1.059    0.020
 EYK      HAH    CAH       single      1.083    0.020
 EYK      HOAD   OAD       single      0.967    0.020
 EYK      HAF    CAF       single      1.083    0.020
 EYK      HAG    CAG       single      1.083    0.020
 EYK      HOAE   OAE       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
 EYK      HOAE   OAE    CAJ     109.470    3.000
 EYK      OAE    CAJ    CAK     120.000    3.000
 EYK      OAE    CAJ    CAG     120.000    3.000
 EYK      CAK    CAJ    CAG     120.000    3.000
 EYK      CAJ    CAK    CAL     120.000    3.000
 EYK      CAJ    CAK    CAH     120.000    3.000
 EYK      CAL    CAK    CAH     120.000    3.000
 EYK      CAK    CAL    CAC     109.500    3.000
 EYK      CAK    CAL    CAB     109.500    3.000
 EYK      CAK    CAL    CAA     109.500    3.000
 EYK      CAC    CAL    CAB     111.000    3.000
 EYK      CAC    CAL    CAA     111.000    3.000
 EYK      CAB    CAL    CAA     111.000    3.000
 EYK      CAL    CAC    HACB    109.470    3.000
 EYK      CAL    CAC    HACA    109.470    3.000
 EYK      CAL    CAC    HAC     109.470    3.000
 EYK      HACB   CAC    HACA    109.470    3.000
 EYK      HACB   CAC    HAC     109.470    3.000
 EYK      HACA   CAC    HAC     109.470    3.000
 EYK      CAL    CAB    HABB    109.470    3.000
 EYK      CAL    CAB    HABA    109.470    3.000
 EYK      CAL    CAB    HAB     109.470    3.000
 EYK      HABB   CAB    HABA    109.470    3.000
 EYK      HABB   CAB    HAB     109.470    3.000
 EYK      HABA   CAB    HAB     109.470    3.000
 EYK      CAL    CAA    HAAB    109.470    3.000
 EYK      CAL    CAA    HAAA    109.470    3.000
 EYK      CAL    CAA    HAA     109.470    3.000
 EYK      HAAB   CAA    HAAA    109.470    3.000
 EYK      HAAB   CAA    HAA     109.470    3.000
 EYK      HAAA   CAA    HAA     109.470    3.000
 EYK      CAJ    CAG    HAG     120.000    3.000
 EYK      CAJ    CAG    CAF     120.000    3.000
 EYK      HAG    CAG    CAF     120.000    3.000
 EYK      CAG    CAF    HAF     120.000    3.000
 EYK      CAG    CAF    CAI     120.000    3.000
 EYK      HAF    CAF    CAI     120.000    3.000
 EYK      CAF    CAI    OAD     120.000    3.000
 EYK      CAF    CAI    CAH     120.000    3.000
 EYK      OAD    CAI    CAH     120.000    3.000
 EYK      CAI    OAD    HOAD    109.470    3.000
 EYK      CAI    CAH    HAH     120.000    3.000
 EYK      CAI    CAH    CAK     120.000    3.000
 EYK      HAH    CAH    CAK     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
 EYK      var_1    HOAE   OAE    CAJ    CAG      -89.763   20.000   1
 EYK      CONST_1  OAE    CAJ    CAK    CAL        0.000    0.000   0
 EYK      CONST_2  CAJ    CAK    CAH    CAI        0.000    0.000   0
 EYK      var_2    CAJ    CAK    CAL    CAA      179.720   20.000   1
 EYK      var_3    CAK    CAL    CAC    HAC      -60.001   20.000   1
 EYK      var_4    CAK    CAL    CAB    HAB      179.944   20.000   1
 EYK      var_5    CAK    CAL    CAA    HAA      -59.959   20.000   1
 EYK      CONST_3  OAE    CAJ    CAG    CAF      180.000    0.000   0
 EYK      CONST_4  CAJ    CAG    CAF    CAI        0.000    0.000   0
 EYK      CONST_5  CAG    CAF    CAI    CAH        0.000    0.000   0
 EYK      var_6    CAF    CAI    OAD    HOAD     -89.916   20.000   1
 EYK      CONST_6  CAF    CAI    CAH    CAK        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
 EYK      chir_01  CAL    CAA    CAB    CAC       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
 EYK      plan-1    CAK       0.020
 EYK      plan-1    CAL       0.020
 EYK      plan-1    CAH       0.020
 EYK      plan-1    CAJ       0.020
 EYK      plan-1    CAI       0.020
 EYK      plan-1    CAF       0.020
 EYK      plan-1    CAG       0.020
 EYK      plan-1    HAH       0.020
 EYK      plan-1    OAD       0.020
 EYK      plan-1    HAF       0.020
 EYK      plan-1    HAG       0.020
 EYK      plan-1    OAE       0.020
# ------------------------------------------------------
