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
4TN      4TN '"(2E)-3-[3-(3-ETHOXY-5,5,8,8-TETRAME' non-polymer        58  29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_4TN
#
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
 4TN           OAF    O    OC       -0.500      0.000    0.000    0.000
 4TN           CAT    C    C         0.000     -0.755   -0.737    0.672
 4TN           OAG    O    OC       -0.500     -0.493   -1.178    1.813
 4TN           CAI    C    C1        0.000     -2.088   -1.228    0.268
 4TN           HAI    H    H         0.000     -2.656   -1.853    0.937
 4TN           CAJ    C    C1        0.000     -2.596   -0.896   -0.939
 4TN           HAJ    H    H         0.000     -1.996   -0.263   -1.571
 4TN           CAU    C    CR6       0.000     -3.887   -1.322   -1.454
 4TN           CAM    C    CR16      0.000     -4.875   -1.771   -0.578
 4TN           HAM    H    H         0.000     -4.680   -1.802    0.487
 4TN           CAK    C    CR16      0.000     -4.138   -1.282   -2.826
 4TN           HAK    H    H         0.000     -3.370   -0.934   -3.506
 4TN           CAL    C    CR16      0.000     -5.376   -1.691   -3.321
 4TN           HAL    H    H         0.000     -5.570   -1.659   -4.386
 4TN           CAV    C    CR6       0.000     -6.364   -2.140   -2.445
 4TN           OAH    O    OH1       0.000     -7.565   -2.534   -2.957
 4TN           HAH    H    H         0.000     -7.706   -2.109   -3.814
 4TN           CAX    C    CR6       0.000     -6.114   -2.180   -1.073
 4TN           CAY    C    CR6       0.000     -7.127   -2.642   -0.146
 4TN           CAW    C    CR6       0.000     -8.034   -1.761    0.418
 4TN           OAS    O    O2        0.000     -8.000   -0.428    0.134
 4TN           CAP    C    CH2       0.000     -9.166    0.134   -0.465
 4TN           HAP1   H    H         0.000     -9.850    0.479    0.313
 4TN           HAP2   H    H         0.000     -9.664   -0.620   -1.078
 4TN           CAA    C    CH3       0.000     -8.757    1.304   -1.334
 4TN           HAA3   H    H         0.000     -8.274    2.034   -0.738
 4TN           HAA2   H    H         0.000     -8.093    0.968   -2.088
 4TN           HAA1   H    H         0.000     -9.617    1.728   -1.783
 4TN           CAO    C    CR16      0.000     -7.186   -3.996    0.181
 4TN           HAO    H    H         0.000     -6.474   -4.677   -0.269
 4TN           CBA    C    CR6       0.000     -8.147   -4.504    1.082
 4TN           CAZ    C    CR6       0.000     -9.100   -3.609    1.628
 4TN           CAN    C    CR16      0.000     -9.006   -2.238    1.296
 4TN           HAN    H    H         0.000     -9.708   -1.540    1.734
 4TN           CBC    C    CT        0.000     -8.152   -6.004    1.402
 4TN           CAD    C    CH3       0.000     -8.682   -6.771    0.170
 4TN           HAD3   H    H         0.000     -7.875   -7.023   -0.470
 4TN           HAD2   H    H         0.000     -9.169   -7.660    0.484
 4TN           HAD1   H    H         0.000     -9.372   -6.165   -0.360
 4TN           CAE    C    CH3       0.000     -6.733   -6.528    1.728
 4TN           HAE3   H    H         0.000     -6.019   -6.031    1.121
 4TN           HAE2   H    H         0.000     -6.510   -6.347    2.749
 4TN           HAE1   H    H         0.000     -6.684   -7.571    1.540
 4TN           CAR    C    CH2       0.000     -9.027   -6.321    2.635
 4TN           HAR1   H    H         0.000     -8.481   -6.011    3.528
 4TN           HAR2   H    H         0.000     -9.192   -7.400    2.667
 4TN           CAQ    C    CH2       0.000    -10.365   -5.603    2.583
 4TN           HAQ1   H    H         0.000    -10.953   -5.914    3.449
 4TN           HAQ2   H    H         0.000    -10.879   -5.906    1.668
 4TN           CBB    C    CT        0.000    -10.199   -4.067    2.596
 4TN           CAC    C    CH3       0.000     -9.834   -3.591    4.020
 4TN           HAC3   H    H         0.000     -8.866   -3.940    4.277
 4TN           HAC2   H    H         0.000     -9.844   -2.531    4.056
 4TN           HAC1   H    H         0.000    -10.539   -3.970    4.716
 4TN           CAB    C    CH3       0.000    -11.579   -3.475    2.224
 4TN           HAB3   H    H         0.000    -11.963   -3.971    1.369
 4TN           HAB2   H    H         0.000    -12.253   -3.601    3.033
 4TN           HAB1   H    H         0.000    -11.479   -2.440    2.011
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
 4TN      OAF    n/a    CAT    START
 4TN      CAT    OAF    CAI    .
 4TN      OAG    CAT    .      .
 4TN      CAI    CAT    CAJ    .
 4TN      HAI    CAI    .      .
 4TN      CAJ    CAI    CAU    .
 4TN      HAJ    CAJ    .      .
 4TN      CAU    CAJ    CAK    .
 4TN      CAM    CAU    HAM    .
 4TN      HAM    CAM    .      .
 4TN      CAK    CAU    CAL    .
 4TN      HAK    CAK    .      .
 4TN      CAL    CAK    CAV    .
 4TN      HAL    CAL    .      .
 4TN      CAV    CAL    CAX    .
 4TN      OAH    CAV    HAH    .
 4TN      HAH    OAH    .      .
 4TN      CAX    CAV    CAY    .
 4TN      CAY    CAX    CAO    .
 4TN      CAW    CAY    OAS    .
 4TN      OAS    CAW    CAP    .
 4TN      CAP    OAS    CAA    .
 4TN      HAP1   CAP    .      .
 4TN      HAP2   CAP    .      .
 4TN      CAA    CAP    HAA1   .
 4TN      HAA3   CAA    .      .
 4TN      HAA2   CAA    .      .
 4TN      HAA1   CAA    .      .
 4TN      CAO    CAY    CBA    .
 4TN      HAO    CAO    .      .
 4TN      CBA    CAO    CBC    .
 4TN      CAZ    CBA    CAN    .
 4TN      CAN    CAZ    HAN    .
 4TN      HAN    CAN    .      .
 4TN      CBC    CBA    CAR    .
 4TN      CAD    CBC    HAD1   .
 4TN      HAD3   CAD    .      .
 4TN      HAD2   CAD    .      .
 4TN      HAD1   CAD    .      .
 4TN      CAE    CBC    HAE1   .
 4TN      HAE3   CAE    .      .
 4TN      HAE2   CAE    .      .
 4TN      HAE1   CAE    .      .
 4TN      CAR    CBC    CAQ    .
 4TN      HAR1   CAR    .      .
 4TN      HAR2   CAR    .      .
 4TN      CAQ    CAR    CBB    .
 4TN      HAQ1   CAQ    .      .
 4TN      HAQ2   CAQ    .      .
 4TN      CBB    CAQ    CAB    .
 4TN      CAC    CBB    HAC1   .
 4TN      HAC3   CAC    .      .
 4TN      HAC2   CAC    .      .
 4TN      HAC1   CAC    .      .
 4TN      CAB    CBB    HAB1   .
 4TN      HAB3   CAB    .      .
 4TN      HAB2   CAB    .      .
 4TN      HAB1   CAB    .      END
 4TN      CAW    CAN    .    ADD
 4TN      CAZ    CBB    .    ADD
 4TN      CAX    CAM    .    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
 4TN      CAA    CAP       single      1.513    0.020
 4TN      HAA1   CAA       single      1.059    0.020
 4TN      HAA2   CAA       single      1.059    0.020
 4TN      HAA3   CAA       single      1.059    0.020
 4TN      CAP    OAS       single      1.426    0.020
 4TN      HAP1   CAP       single      1.092    0.020
 4TN      HAP2   CAP       single      1.092    0.020
 4TN      OAS    CAW       single      1.370    0.020
 4TN      CAW    CAN       double      1.390    0.020
 4TN      CAW    CAY       single      1.487    0.020
 4TN      CAN    CAZ       single      1.390    0.020
 4TN      HAN    CAN       single      1.083    0.020
 4TN      CAZ    CBA       double      1.487    0.020
 4TN      CAZ    CBB       single      1.500    0.020
 4TN      CAB    CBB       single      1.524    0.020
 4TN      CAC    CBB       single      1.524    0.020
 4TN      CBB    CAQ       single      1.524    0.020
 4TN      HAB1   CAB       single      1.059    0.020
 4TN      HAB2   CAB       single      1.059    0.020
 4TN      HAB3   CAB       single      1.059    0.020
 4TN      HAC1   CAC       single      1.059    0.020
 4TN      HAC2   CAC       single      1.059    0.020
 4TN      HAC3   CAC       single      1.059    0.020
 4TN      HAQ1   CAQ       single      1.092    0.020
 4TN      HAQ2   CAQ       single      1.092    0.020
 4TN      CAQ    CAR       single      1.524    0.020
 4TN      HAR1   CAR       single      1.092    0.020
 4TN      HAR2   CAR       single      1.092    0.020
 4TN      CAR    CBC       single      1.524    0.020
 4TN      CBC    CBA       single      1.500    0.020
 4TN      CAD    CBC       single      1.524    0.020
 4TN      CAE    CBC       single      1.524    0.020
 4TN      HAD1   CAD       single      1.059    0.020
 4TN      HAD2   CAD       single      1.059    0.020
 4TN      HAD3   CAD       single      1.059    0.020
 4TN      HAE1   CAE       single      1.059    0.020
 4TN      HAE2   CAE       single      1.059    0.020
 4TN      HAE3   CAE       single      1.059    0.020
 4TN      CBA    CAO       single      1.390    0.020
 4TN      CAO    CAY       double      1.390    0.020
 4TN      HAO    CAO       single      1.083    0.020
 4TN      CAY    CAX       single      1.487    0.020
 4TN      CAX    CAM       single      1.390    0.020
 4TN      CAX    CAV       double      1.487    0.020
 4TN      CAM    CAU       double      1.390    0.020
 4TN      HAM    CAM       single      1.083    0.020
 4TN      OAH    CAV       single      1.362    0.020
 4TN      CAV    CAL       single      1.390    0.020
 4TN      HAH    OAH       single      0.967    0.020
 4TN      HAL    CAL       single      1.083    0.020
 4TN      CAL    CAK       double      1.390    0.020
 4TN      CAK    CAU       single      1.390    0.020
 4TN      HAK    CAK       single      1.083    0.020
 4TN      CAU    CAJ       single      1.480    0.020
 4TN      CAJ    CAI       double      1.330    0.020
 4TN      HAJ    CAJ       single      1.077    0.020
 4TN      CAI    CAT       single      1.475    0.020
 4TN      HAI    CAI       single      1.077    0.020
 4TN      OAG    CAT       deloc       1.250    0.020
 4TN      CAT    OAF       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
 4TN      OAF    CAT    OAG     123.000    3.000
 4TN      OAF    CAT    CAI     120.000    3.000
 4TN      OAG    CAT    CAI     120.000    3.000
 4TN      CAT    CAI    HAI     120.000    3.000
 4TN      CAT    CAI    CAJ     120.000    3.000
 4TN      HAI    CAI    CAJ     120.000    3.000
 4TN      CAI    CAJ    HAJ     120.000    3.000
 4TN      CAI    CAJ    CAU     120.000    3.000
 4TN      HAJ    CAJ    CAU     120.000    3.000
 4TN      CAJ    CAU    CAM     120.000    3.000
 4TN      CAJ    CAU    CAK     120.000    3.000
 4TN      CAM    CAU    CAK     120.000    3.000
 4TN      CAU    CAM    HAM     120.000    3.000
 4TN      CAU    CAM    CAX     120.000    3.000
 4TN      HAM    CAM    CAX     120.000    3.000
 4TN      CAU    CAK    HAK     120.000    3.000
 4TN      CAU    CAK    CAL     120.000    3.000
 4TN      HAK    CAK    CAL     120.000    3.000
 4TN      CAK    CAL    HAL     120.000    3.000
 4TN      CAK    CAL    CAV     120.000    3.000
 4TN      HAL    CAL    CAV     120.000    3.000
 4TN      CAL    CAV    OAH     120.000    3.000
 4TN      CAL    CAV    CAX     120.000    3.000
 4TN      OAH    CAV    CAX     120.000    3.000
 4TN      CAV    OAH    HAH     109.470    3.000
 4TN      CAV    CAX    CAY     120.000    3.000
 4TN      CAV    CAX    CAM     120.000    3.000
 4TN      CAY    CAX    CAM     120.000    3.000
 4TN      CAX    CAY    CAW     120.000    3.000
 4TN      CAX    CAY    CAO     120.000    3.000
 4TN      CAW    CAY    CAO     120.000    3.000
 4TN      CAY    CAW    OAS     120.000    3.000
 4TN      CAY    CAW    CAN     120.000    3.000
 4TN      OAS    CAW    CAN     120.000    3.000
 4TN      CAW    OAS    CAP     120.000    3.000
 4TN      OAS    CAP    HAP1    109.470    3.000
 4TN      OAS    CAP    HAP2    109.470    3.000
 4TN      OAS    CAP    CAA     109.470    3.000
 4TN      HAP1   CAP    HAP2    107.900    3.000
 4TN      HAP1   CAP    CAA     109.470    3.000
 4TN      HAP2   CAP    CAA     109.470    3.000
 4TN      CAP    CAA    HAA3    109.470    3.000
 4TN      CAP    CAA    HAA2    109.470    3.000
 4TN      CAP    CAA    HAA1    109.470    3.000
 4TN      HAA3   CAA    HAA2    109.470    3.000
 4TN      HAA3   CAA    HAA1    109.470    3.000
 4TN      HAA2   CAA    HAA1    109.470    3.000
 4TN      CAY    CAO    HAO     120.000    3.000
 4TN      CAY    CAO    CBA     120.000    3.000
 4TN      HAO    CAO    CBA     120.000    3.000
 4TN      CAO    CBA    CAZ     120.000    3.000
 4TN      CAO    CBA    CBC     120.000    3.000
 4TN      CAZ    CBA    CBC     120.000    3.000
 4TN      CBA    CAZ    CAN     120.000    3.000
 4TN      CBA    CAZ    CBB     120.000    3.000
 4TN      CAN    CAZ    CBB     120.000    3.000
 4TN      CAZ    CAN    HAN     120.000    3.000
 4TN      CAZ    CAN    CAW     120.000    3.000
 4TN      HAN    CAN    CAW     120.000    3.000
 4TN      CBA    CBC    CAD     109.500    3.000
 4TN      CBA    CBC    CAE     109.500    3.000
 4TN      CBA    CBC    CAR     109.500    3.000
 4TN      CAD    CBC    CAE     111.000    3.000
 4TN      CAD    CBC    CAR     111.000    3.000
 4TN      CAE    CBC    CAR     111.000    3.000
 4TN      CBC    CAD    HAD3    109.470    3.000
 4TN      CBC    CAD    HAD2    109.470    3.000
 4TN      CBC    CAD    HAD1    109.470    3.000
 4TN      HAD3   CAD    HAD2    109.470    3.000
 4TN      HAD3   CAD    HAD1    109.470    3.000
 4TN      HAD2   CAD    HAD1    109.470    3.000
 4TN      CBC    CAE    HAE3    109.470    3.000
 4TN      CBC    CAE    HAE2    109.470    3.000
 4TN      CBC    CAE    HAE1    109.470    3.000
 4TN      HAE3   CAE    HAE2    109.470    3.000
 4TN      HAE3   CAE    HAE1    109.470    3.000
 4TN      HAE2   CAE    HAE1    109.470    3.000
 4TN      CBC    CAR    HAR1    109.470    3.000
 4TN      CBC    CAR    HAR2    109.470    3.000
 4TN      CBC    CAR    CAQ     111.000    3.000
 4TN      HAR1   CAR    HAR2    107.900    3.000
 4TN      HAR1   CAR    CAQ     109.470    3.000
 4TN      HAR2   CAR    CAQ     109.470    3.000
 4TN      CAR    CAQ    HAQ1    109.470    3.000
 4TN      CAR    CAQ    HAQ2    109.470    3.000
 4TN      CAR    CAQ    CBB     111.000    3.000
 4TN      HAQ1   CAQ    HAQ2    107.900    3.000
 4TN      HAQ1   CAQ    CBB     109.470    3.000
 4TN      HAQ2   CAQ    CBB     109.470    3.000
 4TN      CAQ    CBB    CAC     111.000    3.000
 4TN      CAQ    CBB    CAB     111.000    3.000
 4TN      CAQ    CBB    CAZ     109.500    3.000
 4TN      CAC    CBB    CAB     111.000    3.000
 4TN      CAC    CBB    CAZ     109.500    3.000
 4TN      CAB    CBB    CAZ     109.500    3.000
 4TN      CBB    CAC    HAC3    109.470    3.000
 4TN      CBB    CAC    HAC2    109.470    3.000
 4TN      CBB    CAC    HAC1    109.470    3.000
 4TN      HAC3   CAC    HAC2    109.470    3.000
 4TN      HAC3   CAC    HAC1    109.470    3.000
 4TN      HAC2   CAC    HAC1    109.470    3.000
 4TN      CBB    CAB    HAB3    109.470    3.000
 4TN      CBB    CAB    HAB2    109.470    3.000
 4TN      CBB    CAB    HAB1    109.470    3.000
 4TN      HAB3   CAB    HAB2    109.470    3.000
 4TN      HAB3   CAB    HAB1    109.470    3.000
 4TN      HAB2   CAB    HAB1    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
 4TN      var_1    OAF    CAT    CAI    CAJ        0.680   20.000   1
 4TN      CONST_1  CAT    CAI    CAJ    CAU      179.527    0.000   0
 4TN      var_2    CAI    CAJ    CAU    CAK     -159.994   20.000   1
 4TN      CONST_2  CAJ    CAU    CAM    CAX      180.000    0.000   0
 4TN      CONST_3  CAJ    CAU    CAK    CAL      180.000    0.000   0
 4TN      CONST_4  CAU    CAK    CAL    CAV        0.000    0.000   0
 4TN      CONST_5  CAK    CAL    CAV    CAX        0.000    0.000   0
 4TN      var_3    CAL    CAV    OAH    HAH      -23.828   20.000   1
 4TN      CONST_6  CAL    CAV    CAX    CAY      180.000    0.000   0
 4TN      CONST_7  CAV    CAX    CAM    CAU        0.000    0.000   0
 4TN      CONST_8  CAV    CAX    CAY    CAO      180.000    0.000   0
 4TN      CONST_9  CAX    CAY    CAW    OAS        0.000    0.000   0
 4TN      CONST_10 CAY    CAW    CAN    CAZ        0.000    0.000   0
 4TN      var_4    CAY    CAW    OAS    CAP      119.827   20.000   1
 4TN      var_5    CAW    OAS    CAP    CAA     -150.635   20.000   1
 4TN      var_6    OAS    CAP    CAA    HAA1     179.977   20.000   3
 4TN      CONST_11 CAX    CAY    CAO    CBA      180.000    0.000   0
 4TN      CONST_12 CAY    CAO    CBA    CBC      180.000    0.000   0
 4TN      CONST_13 CAO    CBA    CAZ    CAN        0.000    0.000   0
 4TN      var_7    CBA    CAZ    CBB    CAQ      -30.000   20.000   1
 4TN      CONST_14 CBA    CAZ    CAN    CAW        0.000    0.000   0
 4TN      var_8    CAO    CBA    CBC    CAR      180.000   20.000   1
 4TN      var_9    CBA    CBC    CAD    HAD1     -30.293   20.000   1
 4TN      var_10   CBA    CBC    CAE    HAE1    -156.117   20.000   1
 4TN      var_11   CBA    CBC    CAR    CAQ       60.000   20.000   1
 4TN      var_12   CBC    CAR    CAQ    CBB      -60.000   20.000   3
 4TN      var_13   CAR    CAQ    CBB    CAB      180.000   20.000   1
 4TN      var_14   CAQ    CBB    CAC    HAC1     -52.690   20.000   1
 4TN      var_15   CAQ    CBB    CAB    HAB1    -167.751   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
 4TN      chir_01  CBB    CAZ    CAB    CAC       positiv
 4TN      chir_02  CBC    CAR    CAD    CAE       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
 4TN      plan-1    CAW       0.020
 4TN      plan-1    OAS       0.020
 4TN      plan-1    CAN       0.020
 4TN      plan-1    CAY       0.020
 4TN      plan-1    CAZ       0.020
 4TN      plan-1    CBA       0.020
 4TN      plan-1    CAO       0.020
 4TN      plan-1    HAN       0.020
 4TN      plan-1    CBB       0.020
 4TN      plan-1    CBC       0.020
 4TN      plan-1    HAO       0.020
 4TN      plan-1    CAX       0.020
 4TN      plan-2    CAX       0.020
 4TN      plan-2    CAY       0.020
 4TN      plan-2    CAM       0.020
 4TN      plan-2    CAV       0.020
 4TN      plan-2    CAL       0.020
 4TN      plan-2    CAK       0.020
 4TN      plan-2    CAU       0.020
 4TN      plan-2    HAM       0.020
 4TN      plan-2    OAH       0.020
 4TN      plan-2    HAL       0.020
 4TN      plan-2    HAK       0.020
 4TN      plan-2    CAJ       0.020
 4TN      plan-2    HAJ       0.020
 4TN      plan-3    CAJ       0.020
 4TN      plan-3    CAU       0.020
 4TN      plan-3    CAI       0.020
 4TN      plan-3    HAJ       0.020
 4TN      plan-3    CAT       0.020
 4TN      plan-3    HAI       0.020
 4TN      plan-4    CAT       0.020
 4TN      plan-4    CAI       0.020
 4TN      plan-4    OAG       0.020
 4TN      plan-4    OAF       0.020
 4TN      plan-4    HAI       0.020
# ------------------------------------------------------
