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
PTK      PTK 'pyrene-1,3,6,8-tetrasulfonic acid   ' non-polymer        42  32 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PTK
#
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
 PTK           OAJ    O    OS        0.000      0.000    0.000    0.000
 PTK           SBD    S    ST        0.000     -0.603   -0.794    1.012
 PTK           OAD    O    OS        0.000     -0.474   -0.514    2.400
 PTK           OAC    O    OH1       0.000     -0.088   -2.212    0.810
 PTK           HOAC   H    H         0.000      0.837   -2.381    0.956
 PTK           CAT    C    CR6       0.000     -2.330   -0.813    0.668
 PTK           CAM    C    CR16      0.000     -3.068   -1.970    0.903
 PTK           HAM    H    H         0.000     -2.557   -2.839    1.297
 PTK           CAX    C    CR66      0.000     -2.945    0.330    0.161
 PTK           CAQ    C    CR16      0.000     -2.238    1.504   -0.087
 PTK           HAQ    H    H         0.000     -1.175    1.547    0.114
 PTK           CBA    C    CR66      0.000     -4.390    0.278   -0.128
 PTK           CAW    C    CR66      0.000     -5.134   -0.965    0.142
 PTK           CAO    C    CR16      0.000     -6.500   -1.017   -0.118
 PTK           HAO    H    H         0.000     -7.054   -1.927    0.078
 PTK           CAS    C    CR6       0.000     -4.435   -2.056    0.655
 PTK           SBC    S    ST        0.000     -5.289   -3.560    0.990
 PTK           OAI    O    OS        0.000     -5.096   -4.393   -0.145
 PTK           OAB    O    OH1       0.000     -4.570   -4.237    2.148
 PTK           HOAB   H    H         0.000     -4.904   -5.071    2.460
 PTK           OAA    O    OS        0.000     -6.573   -3.192    1.476
 PTK           CBB    C    CR66      0.000     -5.004    1.323   -0.612
 PTK           CAZ    C    CR66      0.000     -4.261    2.569   -0.877
 PTK           CAR    C    CR16      0.000     -2.899    2.627   -0.595
 PTK           HAR    H    H         0.000     -2.350    3.544   -0.769
 PTK           CAV    C    CR6       0.000     -4.962    3.661   -1.383
 PTK           CAN    C    CR16      0.000     -6.321    3.562   -1.670
 PTK           HAN    H    H         0.000     -6.822    4.415   -2.111
 PTK           SBF    S    ST        0.000     -4.102    5.157   -1.741
 PTK           OAH    O    OS        0.000     -3.156    5.337   -0.696
 PTK           OAL    O    OH1       0.000     -5.104    6.295   -1.613
 PTK           HOAL   H    H         0.000     -4.802    7.182   -1.775
 PTK           OAG    O    OS        0.000     -3.741    5.094   -3.114
 PTK           CAY    C    CR66      0.000     -6.449    1.271   -0.900
 PTK           CAP    C    CR16      0.000     -7.160    0.104   -0.633
 PTK           HAP    H    H         0.000     -8.225    0.064   -0.824
 PTK           CAU    C    CR6       0.000     -7.062    2.412   -1.413
 PTK           SBE    S    ST        0.000     -8.779    2.376   -1.809
 PTK           OAE    O    OS        0.000     -9.410    1.616   -0.787
 PTK           OAF    O    OS        0.000     -8.867    2.045   -3.189
 PTK           OAK    O    OH1       0.000     -9.303    3.798   -1.673
 PTK           HOAK   H    H         0.000    -10.223    3.958   -1.852
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
 PTK      OAJ    n/a    SBD    START
 PTK      SBD    OAJ    CAT    .
 PTK      OAD    SBD    .      .
 PTK      OAC    SBD    HOAC   .
 PTK      HOAC   OAC    .      .
 PTK      CAT    SBD    CAX    .
 PTK      CAM    CAT    HAM    .
 PTK      HAM    CAM    .      .
 PTK      CAX    CAT    CBA    .
 PTK      CAQ    CAX    HAQ    .
 PTK      HAQ    CAQ    .      .
 PTK      CBA    CAX    CBB    .
 PTK      CAW    CBA    CAS    .
 PTK      CAO    CAW    HAO    .
 PTK      HAO    CAO    .      .
 PTK      CAS    CAW    SBC    .
 PTK      SBC    CAS    OAA    .
 PTK      OAI    SBC    .      .
 PTK      OAB    SBC    HOAB   .
 PTK      HOAB   OAB    .      .
 PTK      OAA    SBC    .      .
 PTK      CBB    CBA    CAY    .
 PTK      CAZ    CBB    CAV    .
 PTK      CAR    CAZ    HAR    .
 PTK      HAR    CAR    .      .
 PTK      CAV    CAZ    SBF    .
 PTK      CAN    CAV    HAN    .
 PTK      HAN    CAN    .      .
 PTK      SBF    CAV    OAG    .
 PTK      OAH    SBF    .      .
 PTK      OAL    SBF    HOAL   .
 PTK      HOAL   OAL    .      .
 PTK      OAG    SBF    .      .
 PTK      CAY    CBB    CAU    .
 PTK      CAP    CAY    HAP    .
 PTK      HAP    CAP    .      .
 PTK      CAU    CAY    SBE    .
 PTK      SBE    CAU    OAK    .
 PTK      OAE    SBE    .      .
 PTK      OAF    SBE    .      .
 PTK      OAK    SBE    HOAK   .
 PTK      HOAK   OAK    .      END
 PTK      CAM    CAS    .    ADD
 PTK      CAN    CAU    .    ADD
 PTK      CAO    CAP    .    ADD
 PTK      CAQ    CAR    .    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
 PTK      OAA    SBC       double      1.436    0.020
 PTK      OAB    SBC       single      1.635    0.020
 PTK      HOAB   OAB       single      0.967    0.020
 PTK      OAC    SBD       single      1.635    0.020
 PTK      HOAC   OAC       single      0.967    0.020
 PTK      OAD    SBD       double      1.436    0.020
 PTK      OAE    SBE       double      1.436    0.020
 PTK      OAF    SBE       double      1.436    0.020
 PTK      OAG    SBF       double      1.436    0.020
 PTK      OAH    SBF       double      1.436    0.020
 PTK      OAI    SBC       double      1.436    0.020
 PTK      SBD    OAJ       double      1.436    0.020
 PTK      OAK    SBE       single      1.635    0.020
 PTK      HOAK   OAK       single      0.967    0.020
 PTK      OAL    SBF       single      1.635    0.020
 PTK      HOAL   OAL       single      0.967    0.020
 PTK      CAM    CAT       double      1.390    0.020
 PTK      CAM    CAS       single      1.390    0.020
 PTK      HAM    CAM       single      1.083    0.020
 PTK      CAN    CAV       double      1.390    0.020
 PTK      CAN    CAU       single      1.390    0.020
 PTK      HAN    CAN       single      1.083    0.020
 PTK      CAO    CAW       single      1.390    0.020
 PTK      CAO    CAP       double      1.390    0.020
 PTK      HAO    CAO       single      1.083    0.020
 PTK      CAP    CAY       single      1.390    0.020
 PTK      HAP    CAP       single      1.083    0.020
 PTK      CAQ    CAR       single      1.390    0.020
 PTK      CAQ    CAX       double      1.390    0.020
 PTK      HAQ    CAQ       single      1.083    0.020
 PTK      CAR    CAZ       double      1.390    0.020
 PTK      HAR    CAR       single      1.083    0.020
 PTK      CAS    CAW       double      1.490    0.020
 PTK      SBC    CAS       single      1.595    0.020
 PTK      CAT    SBD       single      1.595    0.020
 PTK      CAX    CAT       single      1.490    0.020
 PTK      CAU    CAY       double      1.490    0.020
 PTK      SBE    CAU       single      1.595    0.020
 PTK      SBF    CAV       single      1.595    0.020
 PTK      CAV    CAZ       single      1.490    0.020
 PTK      CAW    CBA       single      1.490    0.020
 PTK      CBA    CAX       single      1.490    0.020
 PTK      CAY    CBB       single      1.490    0.020
 PTK      CAZ    CBB       single      1.490    0.020
 PTK      CBB    CBA       double      1.490    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
 PTK      OAJ    SBD    OAD     109.500    3.000
 PTK      OAJ    SBD    OAC     109.500    3.000
 PTK      OAJ    SBD    CAT     109.500    3.000
 PTK      OAD    SBD    OAC     109.500    3.000
 PTK      OAD    SBD    CAT     109.500    3.000
 PTK      OAC    SBD    CAT     109.500    3.000
 PTK      SBD    OAC    HOAC    120.000    3.000
 PTK      SBD    CAT    CAM     120.000    3.000
 PTK      SBD    CAT    CAX     120.000    3.000
 PTK      CAM    CAT    CAX     120.000    3.000
 PTK      CAT    CAM    HAM     120.000    3.000
 PTK      CAT    CAM    CAS     120.000    3.000
 PTK      HAM    CAM    CAS     120.000    3.000
 PTK      CAT    CAX    CAQ     120.000    3.000
 PTK      CAT    CAX    CBA     120.000    3.000
 PTK      CAQ    CAX    CBA     120.000    3.000
 PTK      CAX    CAQ    HAQ     120.000    3.000
 PTK      CAX    CAQ    CAR     120.000    3.000
 PTK      HAQ    CAQ    CAR     120.000    3.000
 PTK      CAX    CBA    CAW     120.000    3.000
 PTK      CAX    CBA    CBB     120.000    3.000
 PTK      CAW    CBA    CBB     120.000    3.000
 PTK      CBA    CAW    CAO     120.000    3.000
 PTK      CBA    CAW    CAS     120.000    3.000
 PTK      CAO    CAW    CAS     120.000    3.000
 PTK      CAW    CAO    HAO     120.000    3.000
 PTK      CAW    CAO    CAP     120.000    3.000
 PTK      HAO    CAO    CAP     120.000    3.000
 PTK      CAW    CAS    SBC     120.000    3.000
 PTK      CAW    CAS    CAM     120.000    3.000
 PTK      SBC    CAS    CAM     120.000    3.000
 PTK      CAS    SBC    OAB     109.500    3.000
 PTK      CAS    SBC    OAI     109.500    3.000
 PTK      CAS    SBC    OAA     109.500    3.000
 PTK      OAB    SBC    OAI     109.500    3.000
 PTK      OAB    SBC    OAA     109.500    3.000
 PTK      OAI    SBC    OAA     109.500    3.000
 PTK      SBC    OAB    HOAB    120.000    3.000
 PTK      CBA    CBB    CAZ     120.000    3.000
 PTK      CBA    CBB    CAY     120.000    3.000
 PTK      CAZ    CBB    CAY     120.000    3.000
 PTK      CBB    CAZ    CAR     120.000    3.000
 PTK      CBB    CAZ    CAV     120.000    3.000
 PTK      CAR    CAZ    CAV     120.000    3.000
 PTK      CAZ    CAR    HAR     120.000    3.000
 PTK      CAZ    CAR    CAQ     120.000    3.000
 PTK      HAR    CAR    CAQ     120.000    3.000
 PTK      CAZ    CAV    CAN     120.000    3.000
 PTK      CAZ    CAV    SBF     120.000    3.000
 PTK      CAN    CAV    SBF     120.000    3.000
 PTK      CAV    CAN    HAN     120.000    3.000
 PTK      CAV    CAN    CAU     120.000    3.000
 PTK      HAN    CAN    CAU     120.000    3.000
 PTK      CAV    SBF    OAL     109.500    3.000
 PTK      CAV    SBF    OAH     109.500    3.000
 PTK      CAV    SBF    OAG     109.500    3.000
 PTK      OAL    SBF    OAH     109.500    3.000
 PTK      OAL    SBF    OAG     109.500    3.000
 PTK      OAH    SBF    OAG     109.500    3.000
 PTK      SBF    OAL    HOAL    120.000    3.000
 PTK      CBB    CAY    CAP     120.000    3.000
 PTK      CBB    CAY    CAU     120.000    3.000
 PTK      CAP    CAY    CAU     120.000    3.000
 PTK      CAY    CAP    HAP     120.000    3.000
 PTK      CAY    CAP    CAO     120.000    3.000
 PTK      HAP    CAP    CAO     120.000    3.000
 PTK      CAY    CAU    SBE     120.000    3.000
 PTK      CAY    CAU    CAN     120.000    3.000
 PTK      SBE    CAU    CAN     120.000    3.000
 PTK      CAU    SBE    OAE     109.500    3.000
 PTK      CAU    SBE    OAF     109.500    3.000
 PTK      CAU    SBE    OAK     109.500    3.000
 PTK      OAE    SBE    OAF     109.500    3.000
 PTK      OAE    SBE    OAK     109.500    3.000
 PTK      OAF    SBE    OAK     109.500    3.000
 PTK      SBE    OAK    HOAK    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
 PTK      var_1    OAJ    SBD    OAC    HOAC      66.489   20.000   1
 PTK      var_2    OAJ    SBD    CAT    CAX      -36.464   20.000   1
 PTK      CONST_1  SBD    CAT    CAM    CAS      180.000    0.000   0
 PTK      CONST_2  CAT    CAM    CAS    CAW        0.000    0.000   0
 PTK      CONST_3  SBD    CAT    CAX    CBA      180.000    0.000   0
 PTK      CONST_4  CAT    CAX    CAQ    CAR      180.000    0.000   0
 PTK      CONST_5  CAX    CAQ    CAR    CAZ        0.000    0.000   0
 PTK      CONST_6  CAT    CAX    CBA    CBB      180.000    0.000   0
 PTK      CONST_7  CAX    CBA    CAW    CAS        0.000    0.000   0
 PTK      CONST_8  CBA    CAW    CAO    CAP        0.000    0.000   0
 PTK      CONST_9  CAW    CAO    CAP    CAY        0.000    0.000   0
 PTK      CONST_10 CBA    CAW    CAS    SBC      180.000    0.000   0
 PTK      var_3    CAW    CAS    SBC    OAA      -36.520   20.000   1
 PTK      var_4    CAS    SBC    OAB    HOAB    -179.976   20.000   1
 PTK      CONST_11 CAX    CBA    CBB    CAY      180.000    0.000   0
 PTK      CONST_12 CBA    CBB    CAZ    CAV      180.000    0.000   0
 PTK      CONST_13 CBB    CAZ    CAR    CAQ        0.000    0.000   0
 PTK      CONST_14 CBB    CAZ    CAV    SBF      180.000    0.000   0
 PTK      CONST_15 CAZ    CAV    CAN    CAU        0.000    0.000   0
 PTK      CONST_16 CAV    CAN    CAU    CAY        0.000    0.000   0
 PTK      var_5    CAZ    CAV    SBF    OAG       93.308   20.000   1
 PTK      var_6    CAV    SBF    OAL    HOAL    -179.990   20.000   1
 PTK      CONST_17 CBA    CBB    CAY    CAU      180.000    0.000   0
 PTK      CONST_18 CBB    CAY    CAP    CAO        0.000    0.000   0
 PTK      CONST_19 CBB    CAY    CAU    SBE      180.000    0.000   0
 PTK      var_7    CAY    CAU    SBE    OAK      152.677   20.000   1
 PTK      var_8    CAU    SBE    OAK    HOAK    -179.945   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
 PTK      chir_01  SBC    OAA    OAB    OAI       negativ
 PTK      chir_02  SBD    OAC    OAD    OAJ       negativ
 PTK      chir_03  SBE    OAE    OAF    OAK       negativ
 PTK      chir_04  SBF    OAG    OAH    OAL       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
 PTK      plan-1    CAM       0.020
 PTK      plan-1    CAS       0.020
 PTK      plan-1    CAT       0.020
 PTK      plan-1    HAM       0.020
 PTK      plan-1    CAW       0.020
 PTK      plan-1    SBC       0.020
 PTK      plan-1    CAX       0.020
 PTK      plan-1    SBD       0.020
 PTK      plan-1    CAO       0.020
 PTK      plan-1    CBA       0.020
 PTK      plan-1    CAQ       0.020
 PTK      plan-1    CBB       0.020
 PTK      plan-1    CAY       0.020
 PTK      plan-1    CAZ       0.020
 PTK      plan-1    CAN       0.020
 PTK      plan-1    CAU       0.020
 PTK      plan-1    CAV       0.020
 PTK      plan-1    CAP       0.020
 PTK      plan-1    CAR       0.020
 PTK      plan-1    HAN       0.020
 PTK      plan-1    SBE       0.020
 PTK      plan-1    SBF       0.020
 PTK      plan-1    HAO       0.020
 PTK      plan-1    HAP       0.020
 PTK      plan-1    HAQ       0.020
 PTK      plan-1    HAR       0.020
# ------------------------------------------------------
