# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 17 15:38:57 2020
#   Inital geometry file: a 192 line input string
#   Ligand name: (3Z)-5-[(2,6-dichlorobenzyl)sulfonyl]-3-[(3,5-dimethyl-4-{[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl}-1H-pyrrol-2-yl)methylidene]-1,3-dihydro-2H-indol-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1[nH]c(\C=C2/C(=O)Nc3ccc(cc23)[S](=O)(=O)Cc4c(Cl)cccc4Cl)c(C)c1C(=O)N5CCC[C@H]5CN6CCCC6
#
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
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 PFY  PFY  (3Z)-5-[(2,6-dichlorobenzyl)sulfonyl]-3-[(3,5-dimethyl-4-{[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl}-1H-pyrrol-2-yl)methylidene]-1,3-dihydro-2H-indol-2-one  ligand  77  43  .  2021-08-19  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 PFY  O31   O   O     0  -0.496   6.7546  -0.9492   0.8360
 PFY  C30   C   C     0   0.487   5.9924  -0.7069  -0.0956
 PFY  N38   N   NT    0  -0.441   6.2658   0.1841  -1.0647
 PFY  C39   C   CH1   0  -0.107   7.3954   1.1001  -1.0093
 PFY  C43   C   CH2   0  -0.257   6.9386   2.4712  -0.5025
 PFY  N33   N   NT    0  -0.415   6.2970   2.4298   0.7820
 PFY  C34   C   CH2   0  -0.273   5.5420   3.6241   1.1120
 PFY  C35   C   CH2   0  -0.462   5.1648   3.4154   2.5795
 PFY  C36   C   CH2   0  -0.460   6.2544   2.4627   3.1185
 PFY  C37   C   CH2   0  -0.276   7.1718   2.2230   1.9192
 PFY  C40   C   CH2   0  -0.475   7.8820   1.1992  -2.4715
 PFY  C41   C   CH2   0  -0.444   6.8932   0.3577  -3.2914
 PFY  C42   C   CH2   0  -0.301   5.6701   0.2347  -2.3887
 PFY  C23   C   CR5   0  -0.214   4.6915  -1.4066  -0.1893
 PFY  C24   C   CR5   0   0.061   3.4174  -0.8304  -0.2809
 PFY  C29   C   CH3   0  -0.793   3.0911   0.6216  -0.3732
 PFY  C22   C   CR5   0   0.361   4.5292  -2.7904  -0.0589
 PFY  C28   C   CH3   0  -0.735   5.5505  -3.8550   0.1058
 PFY  N26   N   NR15  0  -0.719   3.2218  -3.0516  -0.1002
 PFY  C25   C   CR5   0   0.315   2.4961  -1.8882  -0.2249
 PFY  C     C   C1    0  -0.369   1.0970  -1.7835  -0.2947
 PFY  C21   C   CR5   0  -0.071   0.1008  -2.7190  -0.2831
 PFY  C20   C   CR5   0   0.536   0.2095  -4.1810  -0.1824
 PFY  O32   O   O     0  -0.488   1.2018  -4.8947  -0.0742
 PFY  N19   N   NR15  0  -0.762  -1.0737  -4.6651  -0.2295
 PFY  C18   C   CR56  0   0.404  -2.0009  -3.6585  -0.3522
 PFY  C9    C   CR16  0  -0.286  -3.3790  -3.7429  -0.4411
 PFY  C8    C   CR16  0  -0.253  -4.0924  -2.5599  -0.5715
 PFY  C17   C   CR56  0   0.101  -1.3177  -2.4307  -0.3853
 PFY  C10   C   CR16  0  -0.374  -2.0319  -1.2556  -0.5105
 PFY  C7    C   CR6   0  -0.197  -3.4191  -1.3412  -0.6046
 PFY  S11   S   S     0   1.224  -4.3530   0.1460  -0.7562
 PFY  O12   O   OS    0  -0.653  -3.4750   1.2082  -1.2368
 PFY  O13   O   OS    0  -0.652  -5.5804  -0.1301  -1.4953
 PFY  C14   C   CH2   0  -0.709  -4.8070   0.5269   0.9560
 PFY  C1    C   CR6   0   0.283  -5.5933   1.7941   0.9881
 PFY  C6    C   CR6   0  -0.109  -6.9856   1.7991   0.8630
 PFY  CL6   CL  CL    0  -0.102  -7.8556   0.3086   0.7515
 PFY  C2    C   CR6   0  -0.110  -4.9732   3.0396   1.1237
 PFY  CL5   CL  CL    0  -0.102  -3.2608   3.1391   1.3465
 PFY  C3    C   CR16  0  -0.185  -5.6890   4.2254   1.1220
 PFY  C4    C   CR16  0  -0.280  -7.0654   4.1851   0.9787
 PFY  C5    C   CR16  0  -0.185  -7.7220   2.9722   0.8586
 PFY  H39   H   HCH1  0   0.263   8.1626   0.6900  -0.3524
 PFY  H421  H   HCH2  0   0.267   5.0721  -0.6512  -2.5905
 PFY  H422  H   HCH2  0   0.238   5.0189   1.1082  -2.4895
 PFY  H431  H   HCH2  0   0.202   7.8118   3.1489  -0.5161
 PFY  H432  H   HCH2  0   0.229   6.2249   2.8839  -1.2235
 PFY  H401  H   HCH2  0   0.240   7.8766   2.2404  -2.7999
 PFY  H402  H   HCH2  0   0.251   8.9043   0.8397  -2.5813
 PFY  H341  H   HCH2  0   0.192   6.1532   4.5371   1.0045
 PFY  H342  H   HCH2  0   0.228   4.6770   3.7307   0.4539
 PFY  H371  H   HCH2  0   0.237   7.6074   1.2245   1.9094
 PFY  H372  H   HCH2  0   0.182   8.0026   2.9515   1.9230
 PFY  H351  H   HCH2  0   0.229   5.1279   4.3601   3.1217
 PFY  H352  H   HCH2  0   0.231   4.1782   2.9589   2.6625
 PFY  H361  H   HCH2  0   0.227   6.7995   2.8829   3.9634
 PFY  H362  H   HCH2  0   0.230   5.8123   1.5241   3.4529
 PFY  H411  H   HCH2  0   0.244   6.6496   0.8076  -4.2532
 PFY  H412  H   HCH2  0   0.238   7.3034  -0.6347  -3.4843
 PFY  H291  H   HCH3  0   0.253   2.8801   0.9221  -1.4014
 PFY  H292  H   HCH3  0   0.255   2.2156   0.8773   0.2238
 PFY  H293  H   HCH3  0   0.277   3.9238   1.2268  -0.0152
 PFY  H281  H   HCH3  0   0.266   5.7780  -4.0161   1.1609
 PFY  H282  H   HCH3  0   0.258   5.2034  -4.8006  -0.3081
 PFY  H283  H   HCH3  0   0.259   6.4802  -3.5840  -0.3895
 PFY  H26   H   HNR5  0   0.431   2.7718  -3.9662  -0.0548
 PFY  H     H   H     0   0.266   0.7588  -0.7553  -0.3814
 PFY  H19   H   HNR5  0   0.418  -1.2936  -5.6485  -0.1812
 PFY  H9    H   HCR6  0   0.282  -3.8905  -4.6955  -0.4182
 PFY  H8    H   HCR6  0   0.284  -5.1704  -2.5987  -0.6522
 PFY  H10   H   HCR6  0   0.276  -1.5299  -0.2971  -0.5429
 PFY  H141  H   HCH2  0   0.332  -5.3708  -0.3261   1.3322
 PFY  H142  H   HCH2  0   0.333  -3.8785   0.5945   1.5221
 PFY  H5    H   HCR6  0   0.291  -8.7980   2.9382   0.7639
 PFY  H3    H   HCR6  0   0.290  -5.1761   5.1703   1.2333
 PFY  H4    H   HCR6  0   0.284  -7.6329   5.1054   0.9715

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
_chem_comp_bond.value_dist_neutron
 PFY  O31  C30   double    1.228  0.020  1.228
 PFY  C30  N38   single    1.345  0.020  1.345
 PFY  C30  C23   single    1.480  0.020  1.480
 PFY  N38  C39   single    1.455  0.020  1.455
 PFY  N38  C42   single    1.453  0.020  1.453
 PFY  C39  C43   single    1.531  0.020  1.531
 PFY  C39  C40   single    1.544  0.020  1.544
 PFY  C43  N33   single    1.437  0.020  1.437
 PFY  N33  C34   single    1.451  0.020  1.451
 PFY  N33  C37   single    1.450  0.020  1.450
 PFY  C34  C35   single    1.529  0.020  1.529
 PFY  C35  C36   single    1.544  0.020  1.544
 PFY  C36  C37   single    1.529  0.020  1.529
 PFY  C40  C41   single    1.536  0.020  1.536
 PFY  C41  C42   single    1.525  0.020  1.525
 PFY  C23  C24   aromatic  1.401  0.020  1.401
 PFY  C23  C22   aromatic  1.399  0.020  1.399
 PFY  C24  C29   single    1.491  0.020  1.491
 PFY  C24  C25   aromatic  1.404  0.020  1.404
 PFY  C22  C28   single    1.484  0.020  1.484
 PFY  C22  N26   aromatic  1.334  0.020  1.334
 PFY  N26  C25   aromatic  1.377  0.020  1.377
 PFY  C25  C     single    1.405  0.020  1.405
 PFY  C    C21   double    1.367  0.020  1.367
 PFY  C21  C20   single    1.469  0.020  1.469
 PFY  C21  C17   single    1.451  0.020  1.451
 PFY  C20  O32   double    1.227  0.020  1.227
 PFY  C20  N19   single    1.372  0.020  1.372
 PFY  N19  C18   single    1.374  0.020  1.374
 PFY  C18  C9    aromatic  1.384  0.020  1.384
 PFY  C18  C17   aromatic  1.405  0.020  1.405
 PFY  C9   C8    aromatic  1.388  0.020  1.388
 PFY  C8   C7    aromatic  1.393  0.020  1.393
 PFY  C17  C10   aromatic  1.381  0.020  1.381
 PFY  C10  C7    aromatic  1.393  0.020  1.393
 PFY  C7   S11   single    1.763  0.020  1.763
 PFY  S11  O12   double    1.460  0.020  1.460
 PFY  S11  O13   double    1.459  0.020  1.459
 PFY  S11  C14   single    1.812  0.020  1.812
 PFY  C14  C1    single    1.492  0.020  1.492
 PFY  C1   C6    aromatic  1.398  0.020  1.398
 PFY  C1   C2    aromatic  1.398  0.020  1.398
 PFY  C6   CL6   single    1.729  0.020  1.729
 PFY  C6   C5    aromatic  1.385  0.020  1.385
 PFY  C2   CL5   single    1.730  0.020  1.730
 PFY  C2   C3    aromatic  1.385  0.020  1.385
 PFY  C3   C4    aromatic  1.384  0.020  1.384
 PFY  C4   C5    aromatic  1.384  0.020  1.384
 PFY  C39  H39   single    0.970  0.020  1.090
 PFY  C42  H421  single    0.970  0.020  1.090
 PFY  C42  H422  single    0.970  0.020  1.090
 PFY  C43  H431  single    0.970  0.020  1.090
 PFY  C43  H432  single    0.970  0.020  1.090
 PFY  C40  H401  single    0.970  0.020  1.090
 PFY  C40  H402  single    0.970  0.020  1.090
 PFY  C34  H341  single    0.970  0.020  1.090
 PFY  C34  H342  single    0.970  0.020  1.090
 PFY  C37  H371  single    0.970  0.020  1.090
 PFY  C37  H372  single    0.970  0.020  1.090
 PFY  C35  H351  single    0.970  0.020  1.090
 PFY  C35  H352  single    0.970  0.020  1.090
 PFY  C36  H361  single    0.970  0.020  1.090
 PFY  C36  H362  single    0.970  0.020  1.090
 PFY  C41  H411  single    0.970  0.020  1.090
 PFY  C41  H412  single    0.970  0.020  1.090
 PFY  C29  H291  single    0.970  0.020  1.090
 PFY  C29  H292  single    0.970  0.020  1.090
 PFY  C29  H293  single    0.970  0.020  1.090
 PFY  C28  H281  single    0.970  0.020  1.090
 PFY  C28  H282  single    0.970  0.020  1.090
 PFY  C28  H283  single    0.970  0.020  1.090
 PFY  N26  H26   single    0.860  0.020  1.020
 PFY  C    H     single    0.930  0.020  1.080
 PFY  N19  H19   single    0.860  0.020  1.020
 PFY  C9   H9    single    0.930  0.020  1.080
 PFY  C8   H8    single    0.930  0.020  1.080
 PFY  C10  H10   single    0.930  0.020  1.080
 PFY  C14  H141  single    0.970  0.020  1.090
 PFY  C14  H142  single    0.970  0.020  1.090
 PFY  C5   H5    single    0.930  0.020  1.080
 PFY  C3   H3    single    0.930  0.020  1.080
 PFY  C4   H4    single    0.930  0.020  1.080

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  C23   C30  N38   116.51  3.000
 PFY  C23   C30  O31   120.02  3.000
 PFY  N38   C30  O31   123.47  3.000
 PFY  C42   N38  C39   109.33  3.000
 PFY  C42   N38  C30   126.63  3.000
 PFY  C39   N38  C30   123.19  3.000
 PFY  H39   C39  C40   111.90  3.000
 PFY  H39   C39  C43   110.33  3.000
 PFY  C40   C39  C43   110.48  3.000
 PFY  H39   C39  N38   109.41  3.000
 PFY  C40   C39  N38   104.41  3.000
 PFY  C43   C39  N38   110.16  3.000
 PFY  H432  C43  H431  106.01  3.000
 PFY  H432  C43  N33   107.96  3.000
 PFY  H431  C43  N33   112.42  3.000
 PFY  H432  C43  C39   108.29  3.000
 PFY  H431  C43  C39   108.01  3.000
 PFY  N33   C43  C39   113.79  3.000
 PFY  C37   N33  C34   104.66  3.000
 PFY  C37   N33  C43   115.85  3.000
 PFY  C34   N33  C43   114.34  3.000
 PFY  H342  C34  H341  107.40  3.000
 PFY  H342  C34  C35   113.34  3.000
 PFY  H341  C34  C35   110.05  3.000
 PFY  H342  C34  N33   110.82  3.000
 PFY  H341  C34  N33   111.75  3.000
 PFY  C35   C34  N33   103.55  3.000
 PFY  H352  C35  H351  107.12  3.000
 PFY  H352  C35  C36   110.71  3.000
 PFY  H351  C35  C36   112.64  3.000
 PFY  H352  C35  C34   110.69  3.000
 PFY  H351  C35  C34   111.56  3.000
 PFY  C36   C35  C34   104.18  3.000
 PFY  H362  C36  H361  107.28  3.000
 PFY  H362  C36  C37   110.43  3.000
 PFY  H361  C36  C37   111.62  3.000
 PFY  H362  C36  C35   110.61  3.000
 PFY  H361  C36  C35   112.68  3.000
 PFY  C37   C36  C35   104.26  3.000
 PFY  H372  C37  H371  107.68  3.000
 PFY  H372  C37  C36   110.19  3.000
 PFY  H371  C37  C36   113.00  3.000
 PFY  H372  C37  N33   111.25  3.000
 PFY  H371  C37  N33   111.41  3.000
 PFY  C36   C37  N33   103.35  3.000
 PFY  H402  C40  H401  106.80  3.000
 PFY  H402  C40  C41   111.69  3.000
 PFY  H401  C40  C41   111.03  3.000
 PFY  H402  C40  C39   111.72  3.000
 PFY  H401  C40  C39   110.15  3.000
 PFY  C41   C40  C39   105.52  3.000
 PFY  H412  C41  H411  107.67  3.000
 PFY  H412  C41  C42   109.44  3.000
 PFY  H411  C41  C42   112.12  3.000
 PFY  H412  C41  C40   110.54  3.000
 PFY  H411  C41  C40   112.90  3.000
 PFY  C42   C41  C40   104.15  3.000
 PFY  H422  C42  H421  107.81  3.000
 PFY  H422  C42  C41   111.00  3.000
 PFY  H421  C42  C41   113.37  3.000
 PFY  H422  C42  N38   110.84  3.000
 PFY  H421  C42  N38   111.48  3.000
 PFY  C41   C42  N38   102.32  3.000
 PFY  C22   C23  C24   107.89  3.000
 PFY  C22   C23  C30   124.30  3.000
 PFY  C24   C23  C30   127.51  3.000
 PFY  C25   C24  C29   126.34  3.000
 PFY  C25   C24  C23   106.51  3.000
 PFY  C29   C24  C23   127.11  3.000
 PFY  H293  C29  H292  107.67  3.000
 PFY  H293  C29  H291  107.71  3.000
 PFY  H292  C29  H291  107.22  3.000
 PFY  H293  C29  C24   110.69  3.000
 PFY  H292  C29  C24   111.73  3.000
 PFY  H291  C29  C24   111.62  3.000
 PFY  N26   C22  C28   122.50  3.000
 PFY  N26   C22  C23   107.73  3.000
 PFY  C28   C22  C23   129.77  3.000
 PFY  H283  C28  H282  108.40  3.000
 PFY  H283  C28  H281  107.39  3.000
 PFY  H282  C28  H281  107.80  3.000
 PFY  H283  C28  C22   111.03  3.000
 PFY  H282  C28  C22   111.18  3.000
 PFY  H281  C28  C22   110.89  3.000
 PFY  H26   N26  C25   121.94  3.000
 PFY  H26   N26  C22   127.33  3.000
 PFY  C25   N26  C22   110.73  3.000
 PFY  C     C25  N26   126.33  3.000
 PFY  C     C25  C24   126.55  3.000
 PFY  N26   C25  C24   107.13  3.000
 PFY  H     C    C21   114.95  3.000
 PFY  H     C    C25   112.63  3.000
 PFY  C21   C    C25   132.42  3.000
 PFY  C17   C21  C20   105.95  3.000
 PFY  C17   C21  C     125.17  3.000
 PFY  C20   C21  C     128.88  3.000
 PFY  N19   C20  O32   123.64  3.000
 PFY  N19   C20  C21   106.22  3.000
 PFY  O32   C20  C21   130.13  3.000
 PFY  H19   N19  C18   124.84  3.000
 PFY  H19   N19  C20   123.09  3.000
 PFY  C18   N19  C20   112.06  3.000
 PFY  C17   C18  C9    122.41  3.000
 PFY  C17   C18  N19   108.30  3.000
 PFY  C9    C18  N19   129.28  3.000
 PFY  H9    C9   C8    120.65  3.000
 PFY  H9    C9   C18   121.56  3.000
 PFY  C8    C9   C18   117.78  3.000
 PFY  H8    C8   C7    120.76  3.000
 PFY  H8    C8   C9    119.26  3.000
 PFY  C7    C8   C9    119.98  3.000
 PFY  C10   C17  C18   119.61  3.000
 PFY  C10   C17  C21   132.93  3.000
 PFY  C18   C17  C21   107.46  3.000
 PFY  H10   C10  C7    120.95  3.000
 PFY  H10   C10  C17   121.09  3.000
 PFY  C7    C10  C17   117.96  3.000
 PFY  S11   C7   C10   118.79  3.000
 PFY  S11   C7   C8    118.96  3.000
 PFY  C10   C7   C8    122.25  3.000
 PFY  C14   S11  O13   107.92  3.000
 PFY  C14   S11  O12   107.99  3.000
 PFY  O13   S11  O12   118.49  3.000
 PFY  C14   S11  C7    103.23  3.000
 PFY  O13   S11  C7    109.24  3.000
 PFY  O12   S11  C7    108.88  3.000
 PFY  H142  C14  H141  108.07  3.000
 PFY  H142  C14  C1    112.66  3.000
 PFY  H141  C14  C1    112.64  3.000
 PFY  H142  C14  S11   106.89  3.000
 PFY  H141  C14  S11   106.94  3.000
 PFY  C1    C14  S11   109.33  3.000
 PFY  C2    C1   C6    116.57  3.000
 PFY  C2    C1   C14   121.68  3.000
 PFY  C6    C1   C14   121.74  3.000
 PFY  C5    C6   CL6   117.53  3.000
 PFY  C5    C6   C1    122.20  3.000
 PFY  CL6   C6   C1    120.25  3.000
 PFY  C3    C2   CL5   117.55  3.000
 PFY  C3    C2   C1    122.24  3.000
 PFY  CL5   C2   C1    120.19  3.000
 PFY  H3    C3   C4    120.53  3.000
 PFY  H3    C3   C2    120.20  3.000
 PFY  C4    C3   C2    119.27  3.000
 PFY  H4    C4   C5    119.75  3.000
 PFY  H4    C4   C3    119.84  3.000
 PFY  C5    C4   C3    120.40  3.000
 PFY  H5    C5   C4    120.49  3.000
 PFY  H5    C5   C6    120.19  3.000
 PFY  C4    C5   C6    119.31  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_01  N26   C25  C24  C23     0.00   0.0  0
 PFY  CONST_02  C25   N26  C22  C23     0.00   0.0  0
 PFY  CONST_03  N26   C22  C23  C24     0.00   0.0  0
 PFY  CONST_04  C22   N26  C25  C24     0.00   0.0  0
 PFY  CONST_05  C25   C24  C23  C22     0.00   0.0  0
 PFY  CONST_06  C7    C8   C9   C18     0.00   0.0  0
 PFY  CONST_07  C7    C10  C17  C18     0.00   0.0  0
 PFY  CONST_08  C10   C17  C18  C9      0.00   0.0  0
 PFY  CONST_09  C10   C7   C8   C9      0.00   0.0  0
 PFY  CONST_10  C17   C18  C9   C8      0.00   0.0  0
 PFY  CONST_11  C17   C10  C7   C8      0.00   0.0  0
 PFY  CONST_12  C4    C5   C6   C1      0.00   0.0  0
 PFY  CONST_13  C4    C3   C2   C1      0.00   0.0  0
 PFY  CONST_14  C3    C2   C1   C6      0.00   0.0  0
 PFY  CONST_15  C3    C4   C5   C6      0.00   0.0  0
 PFY  CONST_16  C5    C6   C1   C2      0.00   0.0  0
 PFY  CONST_17  C5    C4   C3   C2      0.00   0.0  0
 PFY  CONST_18  C18   N19  C20  C21     0.00   0.0  0
 PFY  CONST_19  C25   C24  C23  C30   180.00   0.0  0
 PFY  CONST_20  N26   C22  C23  C30   180.00   0.0  0
 PFY  CONST_21  C     C25  C24  C23   180.00   0.0  0
 PFY  CONST_22  C28   C22  C23  C24   180.00   0.0  0
 PFY  CONST_23  C22   C23  C24  C29   180.00   0.0  0
 PFY  CONST_24  N26   C25  C24  C29   180.00   0.0  0
 PFY  CONST_25  C     C25  N26  C22   180.00   0.0  0
 PFY  CONST_26  C25   N26  C22  C28   180.00   0.0  0
 PFY  CONST_27  S11   C7   C8   C9    180.00   0.0  0
 PFY  CONST_28  S11   C7   C10  C17   180.00   0.0  0
 PFY  CONST_29  C5    C6   C1   C14   180.00   0.0  0
 PFY  CONST_30  C3    C2   C1   C14   180.00   0.0  0
 PFY  CONST_31  CL5   C2   C1   C6    180.00   0.0  0
 PFY  CONST_32  C2    C1   C6   CL6   180.00   0.0  0
 PFY  CONST_33  C4    C5   C6   CL6   180.00   0.0  0
 PFY  CONST_34  C4    C3   C2   CL5   180.00   0.0  0
 PFY  CONST_35  C23   C30  N38  C39   180.00   0.0  0
 PFY  CONST_37  C18   N19  C20  O32   180.00   0.0  0
 PFY  CONST_38  H26   N26  C22  C23   180.00   0.0  0
 PFY  CONST_39  H10   C10  C17  C21     0.00   0.0  0
 PFY  CONST_40  H9    C9   C18  N19     0.00   0.0  0
 PFY  CONST_41  H8    C8   C9   C18   180.00   0.0  0
 PFY  CONST_42  H5    C5   C6   C1    180.00   0.0  0
 PFY  CONST_43  H3    C3   C2   C1    180.00   0.0  0
 PFY  CONST_44  H4    C4   C5   C6    180.00   0.0  0
 PFY  CONST_45  H19   N19  C20  C21   180.00   0.0  0
 PFY  CONST_46  C39   N38  C30  O31     0.00   0.0  0
 PFY  Var_01    C40   C41  C42  N38   -34.17  30.0  1
 PFY  Var_02    C41   C42  N38  C39    38.52  30.0  1
 PFY  Var_03    C42   C41  C40  C39    18.93  30.0  1
 PFY  Var_04    C36   C35  C34  N33    25.20  30.0  1
 PFY  Var_05    C35   C36  C37  N33   -26.43  30.0  1
 PFY  Var_06    C36   C37  N33  C34    43.91  30.0  1
 PFY  Var_07    C37   C36  C35  C34     0.74  30.0  1
 PFY  Var_08    C37   N33  C34  C35   -43.47  30.0  1
 PFY  Var_09    C24   C23  C30  N38   -55.06  30.0  2
 PFY  Var_10    C34   N33  C43  C39  -163.93  30.0  3
 PFY  Var_11    C21   C    C25  C24   178.30  30.0  2
 PFY  Var_12    C20   C21  C    C25     0.36  30.0  2
 PFY  Var_13    O12   S11  C7   C8   -160.18  30.0  2
 PFY  Var_14    C1    C14  S11  C7    179.00  30.0  3
 PFY  Var_15    C6    C1   C14  S11    89.40  30.0  2
 PFY  Var_16    H291  C29  C24  C23    99.95  30.0  2
 PFY  Var_17    H281  C28  C22  C23    88.71  30.0  2

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

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  C23  0.020
 PFY  plan-1  C24  0.020
 PFY  plan-1  C29  0.020
 PFY  plan-1  C22  0.020
 PFY  plan-1  C28  0.020
 PFY  plan-1  N26  0.020
 PFY  plan-1  C25  0.020
 PFY  plan-1  C    0.020
 PFY  plan-1  H26  0.020
 PFY  plan-2  C14  0.020
 PFY  plan-2  C1   0.020
 PFY  plan-2  C6   0.020
 PFY  plan-2  CL6  0.020
 PFY  plan-2  C2   0.020
 PFY  plan-2  CL5  0.020
 PFY  plan-2  C3   0.020
 PFY  plan-2  C4   0.020
 PFY  plan-2  C5   0.020
 PFY  plan-2  H5   0.020
 PFY  plan-2  H3   0.020
 PFY  plan-2  H4   0.020
 PFY  plan-3  C    0.020
 PFY  plan-3  C21  0.020
 PFY  plan-3  C20  0.020
 PFY  plan-3  O32  0.020
 PFY  plan-3  N19  0.020
 PFY  plan-3  C18  0.020
 PFY  plan-3  C9   0.020
 PFY  plan-3  C8   0.020
 PFY  plan-3  C17  0.020
 PFY  plan-3  C10  0.020
 PFY  plan-3  C7   0.020
 PFY  plan-3  S11  0.020
 PFY  plan-3  H19  0.020
 PFY  plan-3  H9   0.020
 PFY  plan-3  H8   0.020
 PFY  plan-3  H10  0.020
 PFY  plan-4  O31  0.020
 PFY  plan-4  C30  0.020
 PFY  plan-4  N38  0.020
 PFY  plan-4  C39  0.020
 PFY  plan-4  C42  0.020
 PFY  plan-4  C23  0.020

