File: PFY.cif

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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
PFY      PFY '(3Z)-5-[(2,6-DICHLOROBENZYL)SULFONYL' non-polymer        77  43 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PFY
#
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
 PFY           CL5    CL   CL        0.000      0.000    0.000    0.000
 PFY           C2     C    CR6       0.000      0.931   -1.415   -0.382
 PFY           C3     C    CR16      0.000      2.296   -1.425   -0.162
 PFY           H3     H    H         0.000      2.784   -0.550    0.250
 PFY           C4     C    CR16      0.000      3.038   -2.552   -0.466
 PFY           H4     H    H         0.000      4.107   -2.560   -0.290
 PFY           C5     C    CR16      0.000      2.416   -3.666   -0.995
 PFY           H5     H    H         0.000      2.997   -4.547   -1.237
 PFY           C6     C    CR6       0.000      1.050   -3.658   -1.216
 PFY           CL6    CL   CL        0.000      0.269   -5.058   -1.882
 PFY           C1     C    CR6       0.000      0.307   -2.532   -0.907
 PFY           C14    C    CH2       0.000     -1.180   -2.523   -1.147
 PFY           H141   H    H         0.000     -1.416   -3.171   -1.993
 PFY           H142   H    H         0.000     -1.506   -1.504   -1.369
 PFY           S11    S    ST        0.000     -2.036   -3.124    0.335
 PFY           O12    O    OS        0.000     -1.902   -2.193    1.401
 PFY           O13    O    OS        0.000     -1.779   -4.507    0.534
 PFY           C7     C    CR6       0.000     -3.746   -3.057   -0.087
 PFY           C8     C    CR16      0.000     -4.357   -4.153   -0.673
 PFY           H8     H    H         0.000     -3.778   -5.047   -0.870
 PFY           C9     C    CR16      0.000     -5.696   -4.117   -1.009
 PFY           H9     H    H         0.000     -6.162   -4.981   -1.466
 PFY           C10    C    CR16      0.000     -4.472   -1.907    0.154
 PFY           H10    H    H         0.000     -3.991   -1.043    0.597
 PFY           C17    C    CR56      0.000     -5.823   -1.863   -0.173
 PFY           C18    C    CR56      0.000     -6.446   -2.973   -0.761
 PFY           N19    N    NR15      0.000     -7.783   -2.674   -0.995
 PFY           H19    H    H         0.000     -8.463   -3.331   -1.428
 PFY           C20    C    CR5       0.000     -8.085   -1.429   -0.590
 PFY           O32    O    O         0.000     -9.177   -0.896   -0.670
 PFY           C21    C    CR5       0.000     -6.866   -0.823   -0.035
 PFY           C      C    C1        0.000     -6.725    0.444    0.493
 PFY           H      H    H         0.000     -5.748    0.812    0.757
 PFY           C25    C    CR5       0.000     -7.861    1.259    0.689
 PFY           C24    C    CR5       0.000     -7.906    2.633    0.562
 PFY           C29    C    CH3       0.000     -6.759    3.540    0.196
 PFY           H293   H    H         0.000     -6.084    3.019   -0.432
 PFY           H292   H    H         0.000     -7.130    4.391   -0.314
 PFY           H291   H    H         0.000     -6.256    3.847    1.076
 PFY           N26    N    NR15      0.000     -9.122    0.822    1.041
 PFY           H26    H    H         0.000     -9.392   -0.169    1.205
 PFY           C22    C    CR5       0.000     -9.946    1.879    1.138
 PFY           C28    C    CH3       0.000    -11.406    1.822    1.505
 PFY           H283   H    H         0.000    -11.577    0.998    2.147
 PFY           H282   H    H         0.000    -11.681    2.718    2.000
 PFY           H281   H    H         0.000    -11.987    1.712    0.627
 PFY           C23    C    CR5       0.000     -9.232    3.026    0.845
 PFY           C30    C    C         0.000     -9.756    4.404    0.836
 PFY           O31    O    O         0.000    -10.220    4.872   -0.188
 PFY           N38    N    N         0.000     -9.728    5.144    1.961
 PFY           C42    C    CH2       0.000     -9.203    4.702    3.267
 PFY           H421   H    H         0.000     -8.125    4.857    3.342
 PFY           H422   H    H         0.000     -9.433    3.652    3.459
 PFY           C41    C    CH2       0.000     -9.926    5.589    4.308
 PFY           H411   H    H         0.000     -9.360    5.714    5.234
 PFY           H412   H    H         0.000    -10.934    5.241    4.543
 PFY           C40    C    CH2       0.000    -10.007    6.947    3.563
 PFY           H401   H    H         0.000     -9.085    7.526    3.645
 PFY           H402   H    H         0.000    -10.850    7.558    3.892
 PFY           C39    C    CH1       0.000    -10.220    6.523    2.094
 PFY           H39    H    H         0.000    -11.289    6.565    1.844
 PFY           C43    C    CH2       0.000     -9.432    7.449    1.166
 PFY           H431   H    H         0.000     -8.389    7.486    1.489
 PFY           H432   H    H         0.000     -9.860    8.452    1.204
 PFY           N33    N    NT        0.000     -9.501    6.937   -0.210
 PFY           C37    C    CH2       0.000    -10.850    7.151   -0.791
 PFY           H371   H    H         0.000    -11.259    8.134   -0.545
 PFY           H372   H    H         0.000    -11.561    6.378   -0.492
 PFY           C36    C    CH2       0.000    -10.599    7.062   -2.317
 PFY           H361   H    H         0.000    -11.349    7.602   -2.898
 PFY           H362   H    H         0.000    -10.536    6.032   -2.673
 PFY           C35    C    CH2       0.000     -9.224    7.750   -2.481
 PFY           H351   H    H         0.000     -9.331    8.798   -2.768
 PFY           H352   H    H         0.000     -8.602    7.235   -3.216
 PFY           C34    C    CH2       0.000     -8.561    7.662   -1.093
 PFY           H342   H    H         0.000     -8.377    8.660   -0.690
 PFY           H341   H    H         0.000     -7.618    7.114   -1.151
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
 PFY      CL5    n/a    C2     START
 PFY      C2     CL5    C1     .
 PFY      C3     C2     C4     .
 PFY      H3     C3     .      .
 PFY      C4     C3     C5     .
 PFY      H4     C4     .      .
 PFY      C5     C4     C6     .
 PFY      H5     C5     .      .
 PFY      C6     C5     CL6    .
 PFY      CL6    C6     .      .
 PFY      C1     C2     C14    .
 PFY      C14    C1     S11    .
 PFY      H141   C14    .      .
 PFY      H142   C14    .      .
 PFY      S11    C14    C7     .
 PFY      O12    S11    .      .
 PFY      O13    S11    .      .
 PFY      C7     S11    C10    .
 PFY      C8     C7     C9     .
 PFY      H8     C8     .      .
 PFY      C9     C8     H9     .
 PFY      H9     C9     .      .
 PFY      C10    C7     C17    .
 PFY      H10    C10    .      .
 PFY      C17    C10    C21    .
 PFY      C18    C17    N19    .
 PFY      N19    C18    C20    .
 PFY      H19    N19    .      .
 PFY      C20    N19    O32    .
 PFY      O32    C20    .      .
 PFY      C21    C17    C      .
 PFY      C      C21    C25    .
 PFY      H      C      .      .
 PFY      C25    C      N26    .
 PFY      C24    C25    C29    .
 PFY      C29    C24    H291   .
 PFY      H293   C29    .      .
 PFY      H292   C29    .      .
 PFY      H291   C29    .      .
 PFY      N26    C25    C22    .
 PFY      H26    N26    .      .
 PFY      C22    N26    C23    .
 PFY      C28    C22    H281   .
 PFY      H283   C28    .      .
 PFY      H282   C28    .      .
 PFY      H281   C28    .      .
 PFY      C23    C22    C30    .
 PFY      C30    C23    N38    .
 PFY      O31    C30    .      .
 PFY      N38    C30    C42    .
 PFY      C42    N38    C41    .
 PFY      H421   C42    .      .
 PFY      H422   C42    .      .
 PFY      C41    C42    C40    .
 PFY      H411   C41    .      .
 PFY      H412   C41    .      .
 PFY      C40    C41    C39    .
 PFY      H401   C40    .      .
 PFY      H402   C40    .      .
 PFY      C39    C40    C43    .
 PFY      H39    C39    .      .
 PFY      C43    C39    N33    .
 PFY      H431   C43    .      .
 PFY      H432   C43    .      .
 PFY      N33    C43    C37    .
 PFY      C37    N33    C36    .
 PFY      H371   C37    .      .
 PFY      H372   C37    .      .
 PFY      C36    C37    C35    .
 PFY      H361   C36    .      .
 PFY      H362   C36    .      .
 PFY      C35    C36    C34    .
 PFY      H351   C35    .      .
 PFY      H352   C35    .      .
 PFY      C34    C35    H341   .
 PFY      H342   C34    .      .
 PFY      H341   C34    .      END
 PFY      N38    C39    .    ADD
 PFY      N33    C34    .    ADD
 PFY      C23    C24    .    ADD
 PFY      C21    C20    .    ADD
 PFY      C18    C9     .    ADD
 PFY      C1     C6     .    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
 PFY      O31    C30       double      1.220    0.020
 PFY      N38    C30       single      1.330    0.020
 PFY      C30    C23       single      1.490    0.020
 PFY      N38    C39       single      1.455    0.020
 PFY      C42    N38       single      1.455    0.020
 PFY      C43    C39       single      1.524    0.020
 PFY      C39    C40       single      1.524    0.020
 PFY      N33    C43       single      1.469    0.020
 PFY      N33    C34       single      1.469    0.020
 PFY      C37    N33       single      1.469    0.020
 PFY      C34    C35       single      1.524    0.020
 PFY      C35    C36       single      1.524    0.020
 PFY      C36    C37       single      1.524    0.020
 PFY      C40    C41       single      1.524    0.020
 PFY      C41    C42       single      1.524    0.020
 PFY      C23    C24       single      1.490    0.020
 PFY      C23    C22       double      1.490    0.020
 PFY      C29    C24       single      1.506    0.020
 PFY      C24    C25       double      1.490    0.020
 PFY      C28    C22       single      1.506    0.020
 PFY      C22    N26       single      1.340    0.020
 PFY      N26    C25       single      1.340    0.020
 PFY      C25    C         single      1.483    0.020
 PFY      C      C21       double      1.483    0.020
 PFY      C21    C20       single      1.490    0.020
 PFY      C21    C17       single      1.490    0.020
 PFY      O32    C20       double      1.285    0.020
 PFY      C20    N19       single      1.340    0.020
 PFY      N19    C18       single      1.340    0.020
 PFY      C18    C9        double      1.390    0.020
 PFY      C18    C17       single      1.490    0.020
 PFY      C9     C8        single      1.390    0.020
 PFY      C8     C7        double      1.390    0.020
 PFY      C17    C10       double      1.390    0.020
 PFY      C10    C7        single      1.390    0.020
 PFY      C7     S11       single      1.595    0.020
 PFY      O12    S11       double      1.436    0.020
 PFY      O13    S11       double      1.436    0.020
 PFY      S11    C14       single      1.662    0.020
 PFY      C14    C1        single      1.511    0.020
 PFY      C1     C6        single      1.487    0.020
 PFY      C1     C2        double      1.487    0.020
 PFY      CL6    C6        single      1.795    0.020
 PFY      C6     C5        double      1.390    0.020
 PFY      C2     CL5       single      1.795    0.020
 PFY      C3     C2        single      1.390    0.020
 PFY      C4     C3        double      1.390    0.020
 PFY      C5     C4        single      1.390    0.020
 PFY      H39    C39       single      1.099    0.020
 PFY      H421   C42       single      1.092    0.020
 PFY      H422   C42       single      1.092    0.020
 PFY      H431   C43       single      1.092    0.020
 PFY      H432   C43       single      1.092    0.020
 PFY      H401   C40       single      1.092    0.020
 PFY      H402   C40       single      1.092    0.020
 PFY      H341   C34       single      1.092    0.020
 PFY      H342   C34       single      1.092    0.020
 PFY      H371   C37       single      1.092    0.020
 PFY      H372   C37       single      1.092    0.020
 PFY      H351   C35       single      1.092    0.020
 PFY      H352   C35       single      1.092    0.020
 PFY      H361   C36       single      1.092    0.020
 PFY      H362   C36       single      1.092    0.020
 PFY      H411   C41       single      1.092    0.020
 PFY      H412   C41       single      1.092    0.020
 PFY      H291   C29       single      1.059    0.020
 PFY      H292   C29       single      1.059    0.020
 PFY      H293   C29       single      1.059    0.020
 PFY      H281   C28       single      1.059    0.020
 PFY      H282   C28       single      1.059    0.020
 PFY      H283   C28       single      1.059    0.020
 PFY      H26    N26       single      1.040    0.020
 PFY      H      C         single      1.077    0.020
 PFY      H19    N19       single      1.040    0.020
 PFY      H9     C9        single      1.083    0.020
 PFY      H8     C8        single      1.083    0.020
 PFY      H10    C10       single      1.083    0.020
 PFY      H141   C14       single      1.092    0.020
 PFY      H142   C14       single      1.092    0.020
 PFY      H5     C5        single      1.083    0.020
 PFY      H3     C3        single      1.083    0.020
 PFY      H4     C4        single      1.083    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
 PFY      CL5    C2     C3      120.000    3.000
 PFY      CL5    C2     C1      120.000    3.000
 PFY      C3     C2     C1      120.000    3.000
 PFY      C2     C3     H3      120.000    3.000
 PFY      C2     C3     C4      120.000    3.000
 PFY      H3     C3     C4      120.000    3.000
 PFY      C3     C4     H4      120.000    3.000
 PFY      C3     C4     C5      120.000    3.000
 PFY      H4     C4     C5      120.000    3.000
 PFY      C4     C5     H5      120.000    3.000
 PFY      C4     C5     C6      120.000    3.000
 PFY      H5     C5     C6      120.000    3.000
 PFY      C5     C6     CL6     120.000    3.000
 PFY      C5     C6     C1      120.000    3.000
 PFY      CL6    C6     C1      120.000    3.000
 PFY      C2     C1     C14     120.000    3.000
 PFY      C2     C1     C6      120.000    3.000
 PFY      C14    C1     C6      120.000    3.000
 PFY      C1     C14    H141    109.470    3.000
 PFY      C1     C14    H142    109.470    3.000
 PFY      C1     C14    S11     109.500    3.000
 PFY      H141   C14    H142    107.900    3.000
 PFY      H141   C14    S11     109.500    3.000
 PFY      H142   C14    S11     109.500    3.000
 PFY      C14    S11    O12     109.500    3.000
 PFY      C14    S11    O13     109.500    3.000
 PFY      C14    S11    C7      109.500    3.000
 PFY      O12    S11    O13     109.500    3.000
 PFY      O12    S11    C7      109.500    3.000
 PFY      O13    S11    C7      109.500    3.000
 PFY      S11    C7     C8      120.000    3.000
 PFY      S11    C7     C10     120.000    3.000
 PFY      C8     C7     C10     120.000    3.000
 PFY      C7     C8     H8      120.000    3.000
 PFY      C7     C8     C9      120.000    3.000
 PFY      H8     C8     C9      120.000    3.000
 PFY      C8     C9     H9      120.000    3.000
 PFY      C8     C9     C18     120.000    3.000
 PFY      H9     C9     C18     120.000    3.000
 PFY      C7     C10    H10     120.000    3.000
 PFY      C7     C10    C17     120.000    3.000
 PFY      H10    C10    C17     120.000    3.000
 PFY      C10    C17    C18     120.000    3.000
 PFY      C10    C17    C21     126.000    3.000
 PFY      C18    C17    C21     108.000    3.000
 PFY      C17    C18    N19     108.000    3.000
 PFY      C17    C18    C9      120.000    3.000
 PFY      N19    C18    C9      132.000    3.000
 PFY      C18    N19    H19     126.000    3.000
 PFY      C18    N19    C20     108.000    3.000
 PFY      H19    N19    C20     126.000    3.000
 PFY      N19    C20    O32     108.000    3.000
 PFY      N19    C20    C21     108.000    3.000
 PFY      O32    C20    C21     108.000    3.000
 PFY      C17    C21    C       108.000    3.000
 PFY      C17    C21    C20     108.000    3.000
 PFY      C      C21    C20     117.000    3.000
 PFY      C21    C      H       120.000    3.000
 PFY      C21    C      C25     120.000    3.000
 PFY      H      C      C25     120.000    3.000
 PFY      C      C25    C24     117.000    3.000
 PFY      C      C25    N26     108.000    3.000
 PFY      C24    C25    N26     108.000    3.000
 PFY      C25    C24    C29     126.000    3.000
 PFY      C25    C24    C23     108.000    3.000
 PFY      C29    C24    C23     126.000    3.000
 PFY      C24    C29    H293    109.470    3.000
 PFY      C24    C29    H292    109.470    3.000
 PFY      C24    C29    H291    109.470    3.000
 PFY      H293   C29    H292    109.470    3.000
 PFY      H293   C29    H291    109.470    3.000
 PFY      H292   C29    H291    109.470    3.000
 PFY      C25    N26    H26     126.000    3.000
 PFY      C25    N26    C22     108.000    3.000
 PFY      H26    N26    C22     126.000    3.000
 PFY      N26    C22    C28     126.000    3.000
 PFY      N26    C22    C23     108.000    3.000
 PFY      C28    C22    C23     126.000    3.000
 PFY      C22    C28    H283    109.470    3.000
 PFY      C22    C28    H282    109.470    3.000
 PFY      C22    C28    H281    109.470    3.000
 PFY      H283   C28    H282    109.470    3.000
 PFY      H283   C28    H281    109.470    3.000
 PFY      H282   C28    H281    109.470    3.000
 PFY      C22    C23    C30     117.000    3.000
 PFY      C22    C23    C24     108.000    3.000
 PFY      C30    C23    C24     117.000    3.000
 PFY      C23    C30    O31     120.500    3.000
 PFY      C23    C30    N38     120.000    3.000
 PFY      O31    C30    N38     123.000    3.000
 PFY      C30    N38    C42     127.000    3.000
 PFY      C30    N38    C39     121.000    3.000
 PFY      C42    N38    C39     112.000    3.000
 PFY      N38    C42    H421    109.470    3.000
 PFY      N38    C42    H422    109.470    3.000
 PFY      N38    C42    C41     105.000    3.000
 PFY      H421   C42    H422    107.900    3.000
 PFY      H421   C42    C41     109.470    3.000
 PFY      H422   C42    C41     109.470    3.000
 PFY      C42    C41    H411    109.470    3.000
 PFY      C42    C41    H412    109.470    3.000
 PFY      C42    C41    C40     111.000    3.000
 PFY      H411   C41    H412    107.900    3.000
 PFY      H411   C41    C40     109.470    3.000
 PFY      H412   C41    C40     109.470    3.000
 PFY      C41    C40    H401    109.470    3.000
 PFY      C41    C40    H402    109.470    3.000
 PFY      C41    C40    C39     111.000    3.000
 PFY      H401   C40    H402    107.900    3.000
 PFY      H401   C40    C39     109.470    3.000
 PFY      H402   C40    C39     109.470    3.000
 PFY      C40    C39    H39     108.340    3.000
 PFY      C40    C39    C43     109.470    3.000
 PFY      C40    C39    N38     105.000    3.000
 PFY      H39    C39    C43     108.340    3.000
 PFY      H39    C39    N38     109.470    3.000
 PFY      C43    C39    N38     105.000    3.000
 PFY      C39    C43    H431    109.470    3.000
 PFY      C39    C43    H432    109.470    3.000
 PFY      C39    C43    N33     109.500    3.000
 PFY      H431   C43    H432    107.900    3.000
 PFY      H431   C43    N33     109.470    3.000
 PFY      H432   C43    N33     109.470    3.000
 PFY      C43    N33    C37     109.470    3.000
 PFY      C43    N33    C34     109.470    3.000
 PFY      C37    N33    C34     109.470    3.000
 PFY      N33    C37    H371    109.470    3.000
 PFY      N33    C37    H372    109.470    3.000
 PFY      N33    C37    C36     109.470    3.000
 PFY      H371   C37    H372    107.900    3.000
 PFY      H371   C37    C36     109.470    3.000
 PFY      H372   C37    C36     109.470    3.000
 PFY      C37    C36    H361    109.470    3.000
 PFY      C37    C36    H362    109.470    3.000
 PFY      C37    C36    C35     111.000    3.000
 PFY      H361   C36    H362    107.900    3.000
 PFY      H361   C36    C35     109.470    3.000
 PFY      H362   C36    C35     109.470    3.000
 PFY      C36    C35    H351    109.470    3.000
 PFY      C36    C35    H352    109.470    3.000
 PFY      C36    C35    C34     111.000    3.000
 PFY      H351   C35    H352    107.900    3.000
 PFY      H351   C35    C34     109.470    3.000
 PFY      H352   C35    C34     109.470    3.000
 PFY      C35    C34    H342    109.470    3.000
 PFY      C35    C34    H341    109.470    3.000
 PFY      C35    C34    N33     109.470    3.000
 PFY      H342   C34    H341    107.900    3.000
 PFY      H342   C34    N33     109.470    3.000
 PFY      H341   C34    N33     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
 PFY      CONST_1  CL5    C2     C3     C4       180.000    0.000   0
 PFY      CONST_2  C2     C3     C4     C5         0.000    0.000   0
 PFY      CONST_3  C3     C4     C5     C6         0.000    0.000   0
 PFY      CONST_4  C4     C5     C6     CL6      180.000    0.000   0
 PFY      CONST_5  CL5    C2     C1     C14        0.000    0.000   0
 PFY      CONST_6  C2     C1     C6     C5         0.000    0.000   0
 PFY      var_1    C2     C1     C14    S11      -90.283   20.000   2
 PFY      var_2    C1     C14    S11    C7       179.969   20.000   1
 PFY      var_3    C14    S11    C7     C10      -89.356   20.000   1
 PFY      CONST_7  S11    C7     C8     C9       180.000    0.000   0
 PFY      CONST_8  C7     C8     C9     C18        0.000    0.000   0
 PFY      CONST_9  S11    C7     C10    C17      180.000    0.000   0
 PFY      CONST_10 C7     C10    C17    C21      180.000    0.000   0
 PFY      CONST_11 C10    C17    C18    N19      180.000    0.000   0
 PFY      CONST_12 C17    C18    C9     C8         0.000    0.000   0
 PFY      CONST_13 C17    C18    N19    C20        0.000    0.000   0
 PFY      CONST_14 C18    N19    C20    O32      180.000    0.000   0
 PFY      CONST_15 C10    C17    C21    C          0.000    0.000   0
 PFY      CONST_16 C17    C21    C20    N19        0.000    0.000   0
 PFY      CONST_17 C17    C21    C      C25     -172.796    0.000   0
 PFY      var_4    C21    C      C25    N26       34.007   20.000   1
 PFY      CONST_18 C      C25    C24    C29        0.000    0.000   0
 PFY      var_5    C25    C24    C29    H291     -89.891   20.000   1
 PFY      CONST_19 C      C25    N26    C22      180.000    0.000   0
 PFY      CONST_20 C25    N26    C22    C23        0.000    0.000   0
 PFY      var_6    N26    C22    C28    H281     -89.988   20.000   1
 PFY      CONST_21 N26    C22    C23    C30      180.000    0.000   0
 PFY      CONST_22 C22    C23    C24    C25        0.000    0.000   0
 PFY      var_7    C22    C23    C30    N38       89.422   20.000   1
 PFY      CONST_23 C23    C30    N38    C42        0.000    0.000   0
 PFY      var_8    C30    N38    C39    C40      180.000   20.000   3
 PFY      var_9    C30    N38    C42    C41     -150.000   20.000   1
 PFY      var_10   N38    C42    C41    C40      -30.000   20.000   3
 PFY      var_11   C42    C41    C40    C39       30.000   20.000   3
 PFY      var_12   C41    C40    C39    C43     -150.000   20.000   3
 PFY      var_13   C40    C39    C43    N33      172.832   20.000   3
 PFY      var_14   C39    C43    N33    C37       72.616   20.000   1
 PFY      var_15   C43    N33    C34    C35     -150.000   20.000   1
 PFY      var_16   C43    N33    C37    C36      150.000   20.000   1
 PFY      var_17   N33    C37    C36    C35      -30.000   20.000   3
 PFY      var_18   C37    C36    C35    C34       30.000   20.000   3
 PFY      var_19   C36    C35    C34    N33        0.000   20.000   3
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
 PFY      chir_01  C39    N38    C43    C40       positiv
 PFY      chir_02  N33    C43    C34    C37       positiv
 PFY      chir_03  S11    C7     O12    O13       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
 PFY      plan-1    C30       0.020
 PFY      plan-1    O31       0.020
 PFY      plan-1    N38       0.020
 PFY      plan-1    C23       0.020
 PFY      plan-2    N38       0.020
 PFY      plan-2    C30       0.020
 PFY      plan-2    C39       0.020
 PFY      plan-2    C42       0.020
 PFY      plan-3    C23       0.020
 PFY      plan-3    C30       0.020
 PFY      plan-3    C24       0.020
 PFY      plan-3    C22       0.020
 PFY      plan-3    N26       0.020
 PFY      plan-3    C25       0.020
 PFY      plan-3    C29       0.020
 PFY      plan-3    C28       0.020
 PFY      plan-3    H26       0.020
 PFY      plan-3    C         0.020
 PFY      plan-3    H         0.020
 PFY      plan-4    C         0.020
 PFY      plan-4    C25       0.020
 PFY      plan-4    C21       0.020
 PFY      plan-4    H         0.020
 PFY      plan-4    C20       0.020
 PFY      plan-4    C17       0.020
 PFY      plan-4    N19       0.020
 PFY      plan-4    O32       0.020
 PFY      plan-4    C18       0.020
 PFY      plan-4    H19       0.020
 PFY      plan-4    C9        0.020
 PFY      plan-4    C8        0.020
 PFY      plan-4    C10       0.020
 PFY      plan-4    C7        0.020
 PFY      plan-4    H9        0.020
 PFY      plan-4    H8        0.020
 PFY      plan-4    H10       0.020
 PFY      plan-4    S11       0.020
 PFY      plan-5    C1        0.020
 PFY      plan-5    C14       0.020
 PFY      plan-5    C6        0.020
 PFY      plan-5    C2        0.020
 PFY      plan-5    C3        0.020
 PFY      plan-5    C4        0.020
 PFY      plan-5    C5        0.020
 PFY      plan-5    CL6       0.020
 PFY      plan-5    CL5       0.020
 PFY      plan-5    H3        0.020
 PFY      plan-5    H4        0.020
 PFY      plan-5    H5        0.020
# ------------------------------------------------------