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
EQN      EQN '"4-{[(5,5,8,8-tetramethyl-5,6,7,8-te' non-polymer        50  26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_EQN
#
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
 EQN           OAG    O    OC       -0.500      0.000    0.000    0.000
 EQN           CAR    C    C         0.000     -0.651   -0.938    0.511
 EQN           OAE    O    OC       -0.500     -0.054   -1.858    1.112
 EQN           CAU    C    CR6       0.000     -2.121   -0.958    0.405
 EQN           CAJ    C    CR16      0.000     -2.851   -2.005    0.975
 EQN           HAJ    H    H         0.000     -2.336   -2.803    1.496
 EQN           CAK    C    CR16      0.000     -2.790    0.071   -0.267
 EQN           HAK    H    H         0.000     -2.228    0.883   -0.711
 EQN           CAI    C    CR16      0.000     -4.162    0.049   -0.364
 EQN           HAI    H    H         0.000     -4.680    0.845   -0.884
 EQN           CAT    C    CR6       0.000     -4.886   -0.995    0.206
 EQN           CAH    C    CR16      0.000     -4.223   -2.021    0.875
 EQN           HAH    H    H         0.000     -4.789   -2.832    1.316
 EQN           NAQ    N    NH1       0.000     -6.275   -1.014    0.107
 EQN           HNAQ   H    H         0.000     -6.764   -1.894    0.031
 EQN           CAS    C    C         0.000     -6.967    0.143    0.112
 EQN           OAF    O    O         0.000     -6.388    1.195    0.299
 EQN           CAV    C    CR6       0.000     -8.428    0.132   -0.111
 EQN           CAL    C    CR16      0.000     -9.097   -1.074   -0.328
 EQN           HAL    H    H         0.000     -8.549   -2.009   -0.331
 EQN           CAN    C    CR16      0.000     -9.148    1.323   -0.108
 EQN           HAN    H    H         0.000     -8.634    2.262    0.059
 EQN           CAX    C    CR6       0.000    -10.518    1.316   -0.316
 EQN           CAY    C    CT        0.000    -11.236    2.641   -0.285
 EQN           CAO    C    CH2       0.000    -12.607    2.524   -0.949
 EQN           HAOA   H    H         0.000    -12.490    2.363   -2.022
 EQN           HAO    H    H         0.000    -13.182    3.437   -0.780
 EQN           CAB    C    CH3       0.000    -10.402    3.684   -1.031
 EQN           HABB   H    H         0.000    -10.275    3.381   -2.038
 EQN           HABA   H    H         0.000    -10.899    4.619   -1.005
 EQN           HAB    H    H         0.000     -9.454    3.776   -0.568
 EQN           CAA    C    CH3       0.000    -11.416    3.083    1.169
 EQN           HAAB   H    H         0.000    -11.993    2.363    1.689
 EQN           HAAA   H    H         0.000    -10.467    3.175    1.631
 EQN           HAA    H    H         0.000    -11.912    4.019    1.195
 EQN           CAW    C    CR6       0.000    -11.173    0.124   -0.535
 EQN           CAM    C    CR16      0.000    -10.457   -1.069   -0.536
 EQN           HAM    H    H         0.000    -10.977   -2.004   -0.704
 EQN           CAZ    C    CT        0.000    -12.656    0.048   -0.785
 EQN           CAP    C    CH2       0.000    -13.345    1.332   -0.328
 EQN           HAPA   H    H         0.000    -13.309    1.407    0.761
 EQN           HAP    H    H         0.000    -14.386    1.335   -0.657
 EQN           CAD    C    CH3       0.000    -13.239   -1.138   -0.014
 EQN           HADB   H    H         0.000    -13.070   -1.003    1.024
 EQN           HADA   H    H         0.000    -14.281   -1.201   -0.194
 EQN           HAD    H    H         0.000    -12.772   -2.033   -0.333
 EQN           CAC    C    CH3       0.000    -12.906   -0.153   -2.282
 EQN           HACB   H    H         0.000    -12.505    0.666   -2.821
 EQN           HACA   H    H         0.000    -12.438   -1.048   -2.603
 EQN           HAC    H    H         0.000    -13.948   -0.216   -2.462
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
 EQN      OAG    n/a    CAR    START
 EQN      CAR    OAG    CAU    .
 EQN      OAE    CAR    .      .
 EQN      CAU    CAR    CAK    .
 EQN      CAJ    CAU    HAJ    .
 EQN      HAJ    CAJ    .      .
 EQN      CAK    CAU    CAI    .
 EQN      HAK    CAK    .      .
 EQN      CAI    CAK    CAT    .
 EQN      HAI    CAI    .      .
 EQN      CAT    CAI    NAQ    .
 EQN      CAH    CAT    HAH    .
 EQN      HAH    CAH    .      .
 EQN      NAQ    CAT    CAS    .
 EQN      HNAQ   NAQ    .      .
 EQN      CAS    NAQ    CAV    .
 EQN      OAF    CAS    .      .
 EQN      CAV    CAS    CAN    .
 EQN      CAL    CAV    HAL    .
 EQN      HAL    CAL    .      .
 EQN      CAN    CAV    CAX    .
 EQN      HAN    CAN    .      .
 EQN      CAX    CAN    CAW    .
 EQN      CAY    CAX    CAA    .
 EQN      CAO    CAY    HAO    .
 EQN      HAOA   CAO    .      .
 EQN      HAO    CAO    .      .
 EQN      CAB    CAY    HAB    .
 EQN      HABB   CAB    .      .
 EQN      HABA   CAB    .      .
 EQN      HAB    CAB    .      .
 EQN      CAA    CAY    HAA    .
 EQN      HAAB   CAA    .      .
 EQN      HAAA   CAA    .      .
 EQN      HAA    CAA    .      .
 EQN      CAW    CAX    CAZ    .
 EQN      CAM    CAW    HAM    .
 EQN      HAM    CAM    .      .
 EQN      CAZ    CAW    CAC    .
 EQN      CAP    CAZ    HAP    .
 EQN      HAPA   CAP    .      .
 EQN      HAP    CAP    .      .
 EQN      CAD    CAZ    HAD    .
 EQN      HADB   CAD    .      .
 EQN      HADA   CAD    .      .
 EQN      HAD    CAD    .      .
 EQN      CAC    CAZ    HAC    .
 EQN      HACB   CAC    .      .
 EQN      HACA   CAC    .      .
 EQN      HAC    CAC    .      END
 EQN      CAH    CAJ    .    ADD
 EQN      CAL    CAM    .    ADD
 EQN      CAO    CAP    .    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
 EQN      CAA    CAY       single      1.524    0.020
 EQN      HAA    CAA       single      1.059    0.020
 EQN      HAAA   CAA       single      1.059    0.020
 EQN      HAAB   CAA       single      1.059    0.020
 EQN      CAB    CAY       single      1.524    0.020
 EQN      HAB    CAB       single      1.059    0.020
 EQN      HABA   CAB       single      1.059    0.020
 EQN      HABB   CAB       single      1.059    0.020
 EQN      CAC    CAZ       single      1.524    0.020
 EQN      HAC    CAC       single      1.059    0.020
 EQN      HACA   CAC       single      1.059    0.020
 EQN      HACB   CAC       single      1.059    0.020
 EQN      CAD    CAZ       single      1.524    0.020
 EQN      HAD    CAD       single      1.059    0.020
 EQN      HADA   CAD       single      1.059    0.020
 EQN      HADB   CAD       single      1.059    0.020
 EQN      OAE    CAR       deloc       1.250    0.020
 EQN      OAF    CAS       double      1.220    0.020
 EQN      CAR    OAG       deloc       1.250    0.020
 EQN      CAH    CAJ       double      1.390    0.020
 EQN      CAH    CAT       single      1.390    0.020
 EQN      HAH    CAH       single      1.083    0.020
 EQN      CAI    CAK       single      1.390    0.020
 EQN      CAT    CAI       double      1.390    0.020
 EQN      HAI    CAI       single      1.083    0.020
 EQN      CAJ    CAU       single      1.390    0.020
 EQN      HAJ    CAJ       single      1.083    0.020
 EQN      CAK    CAU       double      1.390    0.020
 EQN      HAK    CAK       single      1.083    0.020
 EQN      CAL    CAM       double      1.390    0.020
 EQN      CAL    CAV       single      1.390    0.020
 EQN      HAL    CAL       single      1.083    0.020
 EQN      CAM    CAW       single      1.390    0.020
 EQN      HAM    CAM       single      1.083    0.020
 EQN      CAN    CAV       double      1.390    0.020
 EQN      CAX    CAN       single      1.390    0.020
 EQN      HAN    CAN       single      1.083    0.020
 EQN      CAO    CAP       single      1.524    0.020
 EQN      CAO    CAY       single      1.524    0.020
 EQN      HAO    CAO       single      1.092    0.020
 EQN      HAOA   CAO       single      1.092    0.020
 EQN      CAP    CAZ       single      1.524    0.020
 EQN      HAP    CAP       single      1.092    0.020
 EQN      HAPA   CAP       single      1.092    0.020
 EQN      CAS    NAQ       single      1.330    0.020
 EQN      NAQ    CAT       single      1.350    0.020
 EQN      HNAQ   NAQ       single      1.010    0.020
 EQN      CAU    CAR       single      1.500    0.020
 EQN      CAV    CAS       single      1.500    0.020
 EQN      CAW    CAX       double      1.487    0.020
 EQN      CAZ    CAW       single      1.500    0.020
 EQN      CAY    CAX       single      1.500    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
 EQN      OAG    CAR    OAE     123.000    3.000
 EQN      OAG    CAR    CAU     120.000    3.000
 EQN      OAE    CAR    CAU     120.000    3.000
 EQN      CAR    CAU    CAJ     120.000    3.000
 EQN      CAR    CAU    CAK     120.000    3.000
 EQN      CAJ    CAU    CAK     120.000    3.000
 EQN      CAU    CAJ    HAJ     120.000    3.000
 EQN      CAU    CAJ    CAH     120.000    3.000
 EQN      HAJ    CAJ    CAH     120.000    3.000
 EQN      CAU    CAK    HAK     120.000    3.000
 EQN      CAU    CAK    CAI     120.000    3.000
 EQN      HAK    CAK    CAI     120.000    3.000
 EQN      CAK    CAI    HAI     120.000    3.000
 EQN      CAK    CAI    CAT     120.000    3.000
 EQN      HAI    CAI    CAT     120.000    3.000
 EQN      CAI    CAT    CAH     120.000    3.000
 EQN      CAI    CAT    NAQ     120.000    3.000
 EQN      CAH    CAT    NAQ     120.000    3.000
 EQN      CAT    CAH    HAH     120.000    3.000
 EQN      CAT    CAH    CAJ     120.000    3.000
 EQN      HAH    CAH    CAJ     120.000    3.000
 EQN      CAT    NAQ    HNAQ    120.000    3.000
 EQN      CAT    NAQ    CAS     120.000    3.000
 EQN      HNAQ   NAQ    CAS     120.000    3.000
 EQN      NAQ    CAS    OAF     123.000    3.000
 EQN      NAQ    CAS    CAV     120.000    3.000
 EQN      OAF    CAS    CAV     120.500    3.000
 EQN      CAS    CAV    CAL     120.000    3.000
 EQN      CAS    CAV    CAN     120.000    3.000
 EQN      CAL    CAV    CAN     120.000    3.000
 EQN      CAV    CAL    HAL     120.000    3.000
 EQN      CAV    CAL    CAM     120.000    3.000
 EQN      HAL    CAL    CAM     120.000    3.000
 EQN      CAV    CAN    HAN     120.000    3.000
 EQN      CAV    CAN    CAX     120.000    3.000
 EQN      HAN    CAN    CAX     120.000    3.000
 EQN      CAN    CAX    CAY     120.000    3.000
 EQN      CAN    CAX    CAW     120.000    3.000
 EQN      CAY    CAX    CAW     120.000    3.000
 EQN      CAX    CAY    CAO     109.500    3.000
 EQN      CAX    CAY    CAB     109.500    3.000
 EQN      CAX    CAY    CAA     109.500    3.000
 EQN      CAO    CAY    CAB     111.000    3.000
 EQN      CAO    CAY    CAA     111.000    3.000
 EQN      CAB    CAY    CAA     111.000    3.000
 EQN      CAY    CAO    HAOA    109.470    3.000
 EQN      CAY    CAO    HAO     109.470    3.000
 EQN      CAY    CAO    CAP     111.000    3.000
 EQN      HAOA   CAO    HAO     107.900    3.000
 EQN      HAOA   CAO    CAP     109.470    3.000
 EQN      HAO    CAO    CAP     109.470    3.000
 EQN      CAY    CAB    HABB    109.470    3.000
 EQN      CAY    CAB    HABA    109.470    3.000
 EQN      CAY    CAB    HAB     109.470    3.000
 EQN      HABB   CAB    HABA    109.470    3.000
 EQN      HABB   CAB    HAB     109.470    3.000
 EQN      HABA   CAB    HAB     109.470    3.000
 EQN      CAY    CAA    HAAB    109.470    3.000
 EQN      CAY    CAA    HAAA    109.470    3.000
 EQN      CAY    CAA    HAA     109.470    3.000
 EQN      HAAB   CAA    HAAA    109.470    3.000
 EQN      HAAB   CAA    HAA     109.470    3.000
 EQN      HAAA   CAA    HAA     109.470    3.000
 EQN      CAX    CAW    CAM     120.000    3.000
 EQN      CAX    CAW    CAZ     120.000    3.000
 EQN      CAM    CAW    CAZ     120.000    3.000
 EQN      CAW    CAM    HAM     120.000    3.000
 EQN      CAW    CAM    CAL     120.000    3.000
 EQN      HAM    CAM    CAL     120.000    3.000
 EQN      CAW    CAZ    CAP     109.500    3.000
 EQN      CAW    CAZ    CAD     109.500    3.000
 EQN      CAW    CAZ    CAC     109.500    3.000
 EQN      CAP    CAZ    CAD     111.000    3.000
 EQN      CAP    CAZ    CAC     111.000    3.000
 EQN      CAD    CAZ    CAC     111.000    3.000
 EQN      CAZ    CAP    HAPA    109.470    3.000
 EQN      CAZ    CAP    HAP     109.470    3.000
 EQN      CAZ    CAP    CAO     111.000    3.000
 EQN      HAPA   CAP    HAP     107.900    3.000
 EQN      HAPA   CAP    CAO     109.470    3.000
 EQN      HAP    CAP    CAO     109.470    3.000
 EQN      CAZ    CAD    HADB    109.470    3.000
 EQN      CAZ    CAD    HADA    109.470    3.000
 EQN      CAZ    CAD    HAD     109.470    3.000
 EQN      HADB   CAD    HADA    109.470    3.000
 EQN      HADB   CAD    HAD     109.470    3.000
 EQN      HADA   CAD    HAD     109.470    3.000
 EQN      CAZ    CAC    HACB    109.470    3.000
 EQN      CAZ    CAC    HACA    109.470    3.000
 EQN      CAZ    CAC    HAC     109.470    3.000
 EQN      HACB   CAC    HACA    109.470    3.000
 EQN      HACB   CAC    HAC     109.470    3.000
 EQN      HACA   CAC    HAC     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
 EQN      var_1    OAG    CAR    CAU    CAK        0.045   20.000   1
 EQN      CONST_1  CAR    CAU    CAJ    CAH      180.000    0.000   0
 EQN      CONST_2  CAR    CAU    CAK    CAI      180.000    0.000   0
 EQN      CONST_3  CAU    CAK    CAI    CAT        0.000    0.000   0
 EQN      CONST_4  CAK    CAI    CAT    NAQ      180.000    0.000   0
 EQN      CONST_5  CAI    CAT    CAH    CAJ        0.000    0.000   0
 EQN      CONST_6  CAT    CAH    CAJ    CAU        0.000    0.000   0
 EQN      var_2    CAI    CAT    NAQ    CAS      -33.585   20.000   1
 EQN      CONST_7  CAT    NAQ    CAS    CAV      180.000    0.000   0
 EQN      var_3    NAQ    CAS    CAV    CAN     -179.983   20.000   1
 EQN      CONST_8  CAS    CAV    CAL    CAM      180.000    0.000   0
 EQN      CONST_9  CAV    CAL    CAM    CAW        0.000    0.000   0
 EQN      CONST_10 CAS    CAV    CAN    CAX      180.000    0.000   0
 EQN      CONST_11 CAV    CAN    CAX    CAW        0.000    0.000   0
 EQN      var_4    CAN    CAX    CAY    CAA      -90.000   20.000   1
 EQN      var_5    CAX    CAY    CAO    CAP       60.000   20.000   1
 EQN      var_6    CAY    CAO    CAP    CAZ      -60.000   20.000   3
 EQN      var_7    CAX    CAY    CAB    HAB      -59.539   20.000   1
 EQN      var_8    CAX    CAY    CAA    HAA      179.508   20.000   1
 EQN      CONST_12 CAN    CAX    CAW    CAZ      180.000    0.000   0
 EQN      CONST_13 CAX    CAW    CAM    CAL        0.000    0.000   0
 EQN      var_9    CAX    CAW    CAZ    CAC       90.000   20.000   1
 EQN      var_10   CAW    CAZ    CAP    CAO       60.000   20.000   1
 EQN      var_11   CAW    CAZ    CAD    HAD      -59.465   20.000   1
 EQN      var_12   CAW    CAZ    CAC    HAC      179.475   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
 EQN      chir_01  CAY    CAA    CAB    CAO       positiv
 EQN      chir_02  CAZ    CAC    CAD    CAP       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
 EQN      plan-1    CAH       0.020
 EQN      plan-1    CAJ       0.020
 EQN      plan-1    CAT       0.020
 EQN      plan-1    HAH       0.020
 EQN      plan-1    CAI       0.020
 EQN      plan-1    CAK       0.020
 EQN      plan-1    CAU       0.020
 EQN      plan-1    HAI       0.020
 EQN      plan-1    HAJ       0.020
 EQN      plan-1    HAK       0.020
 EQN      plan-1    NAQ       0.020
 EQN      plan-1    CAR       0.020
 EQN      plan-1    HNAQ      0.020
 EQN      plan-2    CAL       0.020
 EQN      plan-2    CAM       0.020
 EQN      plan-2    CAV       0.020
 EQN      plan-2    HAL       0.020
 EQN      plan-2    CAN       0.020
 EQN      plan-2    CAW       0.020
 EQN      plan-2    CAX       0.020
 EQN      plan-2    HAM       0.020
 EQN      plan-2    HAN       0.020
 EQN      plan-2    CAS       0.020
 EQN      plan-2    CAZ       0.020
 EQN      plan-2    CAY       0.020
 EQN      plan-3    NAQ       0.020
 EQN      plan-3    CAS       0.020
 EQN      plan-3    CAT       0.020
 EQN      plan-3    HNAQ      0.020
 EQN      plan-4    CAR       0.020
 EQN      plan-4    OAE       0.020
 EQN      plan-4    OAG       0.020
 EQN      plan-4    CAU       0.020
 EQN      plan-5    CAS       0.020
 EQN      plan-5    OAF       0.020
 EQN      plan-5    NAQ       0.020
 EQN      plan-5    CAV       0.020
 EQN      plan-5    HNAQ      0.020
# ------------------------------------------------------
