# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jul  8 14:03:41 2020
#   Inital geometry file: a 184 line input string
#   Ligand name: 2,6-bis(fluoranyl)-N-[3-[5-[2-[(3-methylsulfonylphenyl)amino]pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[S](=O)(=O)c1cccc(Nc2nccc(n2)c3sc(nc3c4cccc(N[S](=O)(=O)c5c(F)cccc5F)c4)N6CCOCC6)c1
#
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
 XYW  XYW  2,6-bis(fluoranyl)-N-[3-[5-[2-[(3-methylsulfonylphenyl)amino]pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide  ligand  72  46  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_XYW
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
 XYW  C1    C  CH3   0  -0.791   9.1146  -0.9677   1.5815
 XYW  S2    S  S     0   1.216   8.8265   0.0953   0.1856
 XYW  O3    O  OS    0  -0.669   9.8999   1.0861   0.1335
 XYW  O4    O  OS    0  -0.669   8.5890  -0.7399  -0.9902
 XYW  C5    C  CR6   0  -0.184   7.3150   0.9328   0.6027
 XYW  C6    C  CR16  0  -0.267   7.3861   2.1732   1.2121
 XYW  C7    C  CR16  0  -0.233   6.1892   2.7974   1.5393
 XYW  C8    C  CR16  0  -0.336   4.9800   2.1891   1.2670
 XYW  C9    C  CR6   0   0.390   4.9203   0.9291   0.6549
 XYW  N10   N  NH1   0  -0.778   3.6579   0.4100   0.4278
 XYW  C11   C  CR6   0   0.606   3.2480  -0.8058  -0.0407
 XYW  N12   N  N     0  -0.474   4.1406  -1.7036  -0.4409
 XYW  C13   C  CR16  0   0.009   3.6398  -2.8535  -0.8803
 XYW  C14   C  CR16  0  -0.401   2.2889  -3.1183  -0.9408
 XYW  C15   C  CR6   0   0.254   1.4348  -2.1012  -0.4950
 XYW  N16   N  N     0  -0.481   1.9273  -0.9601  -0.0336
 XYW  C17   C  CR5   0  -0.356  -0.0086  -2.2543  -0.4951
 XYW  S18   S  S2    0   0.190  -0.7135  -3.8483  -0.4052
 XYW  C19   C  CR5   0   0.354  -2.2864  -3.1150  -0.2778
 XYW  N20   N  N     0  -0.462  -2.2745  -1.8116  -0.3397
 XYW  C21   C  CR5   0   0.404  -1.0146  -1.3202  -0.4624
 XYW  C22   C  CR6   0   0.065  -0.8850   0.1420  -0.5778
 XYW  C23   C  CR16  0  -0.270  -0.0480   0.7427  -1.5149
 XYW  C24   C  CR16  0  -0.249   0.0078   2.1228  -1.6180
 XYW  C25   C  CR16  0  -0.260  -0.7650   2.9260  -0.7910
 XYW  C26   C  CR6   0   0.286  -1.6193   2.3295   0.1263
 XYW  N27   N  NC1   0  -0.810  -2.4329   3.1392   0.9655
 XYW  S28   S  S     0   1.373  -3.7972   3.8125   0.3095
 XYW  O29   O  OS    0  -0.636  -4.5357   4.3948   1.4104
 XYW  O30   O  OS    0  -0.616  -3.3874   4.6401  -0.8015
 XYW  C31   C  CR6   0  -0.593  -4.7260   2.4323  -0.3322
 XYW  C32   C  CR6   0   0.630  -5.2452   1.4950   0.5592
 XYW  F33   F  F     0  -0.292  -4.9900   1.6512   1.8589
 XYW  C34   C  CR16  0  -0.416  -5.9826   0.4072   0.1537
 XYW  C35   C  CR16  0  -0.209  -6.2080   0.2370  -1.2048
 XYW  C36   C  CR16  0  -0.415  -5.7007   1.1323  -2.1301
 XYW  C37   C  CR6   0   0.619  -4.9674   2.2164  -1.6867
 XYW  F38   F  F     0  -0.278  -4.4955   3.0577  -2.5965
 XYW  C39   C  CR16  0  -0.312  -1.6898   0.9461   0.2226
 XYW  N40   N  NT    0  -0.499  -3.4002  -3.8470  -0.1232
 XYW  C41   C  CH2   0  -0.331  -3.3899  -5.2907  -0.2689
 XYW  C42   C  CH2   0  -0.186  -4.5228  -5.8968   0.5415
 XYW  O43   O  O2    0  -0.479  -5.7633  -5.3117   0.2243
 XYW  C44   C  CH2   0  -0.195  -5.7471  -3.9304   0.5025
 XYW  C45   C  CH2   0  -0.325  -4.6952  -3.2107  -0.3176
 XYW  C46   C  CR16  0  -0.299   6.1160   0.2970   0.3100
 XYW  H11C  H  HCH3  0   0.296   9.1900  -0.3653   2.4836
 XYW  H12C  H  HCH3  0   0.294   8.2980  -1.6805   1.6704
 XYW  H13C  H  HCH3  0   0.312  10.0521  -1.4936   1.4031
 XYW  H6    H  HCR6  0   0.281   8.3333   2.6477   1.4251
 XYW  H46   H  HCR6  0   0.309   6.1000  -0.6659  -0.1758
 XYW  H7    H  HCR6  0   0.275   6.2001   3.7699   2.0127
 XYW  H8    H  HCR6  0   0.283   4.0591   2.6944   1.5326
 XYW  H10   H  HNH1  0   0.408   2.8872   1.0000   0.7048
 XYW  H13   H  HCR6  0   0.278   4.3584  -3.5953  -1.2093
 XYW  H14   H  HCR6  0   0.275   1.9276  -4.0576  -1.3343
 XYW  H23   H  HCR6  0   0.257   0.5496   0.1326  -2.1778
 XYW  H39   H  HCR6  0   0.261  -2.3649   0.4863   0.9337
 XYW  H24   H  HCR6  0   0.265   0.6614   2.5808  -2.3483
 XYW  H25   H  HCR6  0   0.270  -0.6995   4.0029  -0.8558
 XYW  H27   H  HNC1  0   0.422  -2.5973   2.7685   1.8959
 XYW  H34   H  HCR6  0   0.303  -6.3689  -0.2889   0.8858
 XYW  H35   H  HCR6  0   0.295  -6.7869  -0.6092  -1.5479
 XYW  H36   H  HCR6  0   0.302  -5.8694   0.9987  -3.1898
 XYW  H411  H  HCH2  0   0.256  -3.4795  -5.5683  -1.3257
 XYW  H412  H  HCH2  0   0.271  -2.4520  -5.7030   0.1080
 XYW  H451  H  HCH2  0   0.278  -4.6302  -2.1705  -0.0065
 XYW  H452  H  HCH2  0   0.247  -4.9603  -3.2273  -1.3814
 XYW  H421  H  HCH2  0   0.254  -4.5913  -6.9626   0.3229
 XYW  H422  H  HCH2  0   0.216  -4.3047  -5.7827   1.6120
 XYW  H441  H  HCH2  0   0.250  -6.7327  -3.5327   0.2582
 XYW  H442  H  HCH2  0   0.216  -5.5647  -3.7537   1.5713

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
 XYW  C1   S2    single    1.778  0.020  1.778
 XYW  S2   O3    double    1.462  0.020  1.462
 XYW  S2   O4    double    1.462  0.020  1.462
 XYW  S2   C5    single    1.778  0.020  1.778
 XYW  C5   C6    aromatic  1.384  0.020  1.384
 XYW  C5   C46   aromatic  1.388  0.020  1.388
 XYW  C6   C7    aromatic  1.389  0.020  1.389
 XYW  C7   C8    aromatic  1.381  0.020  1.381
 XYW  C8   C9    aromatic  1.402  0.020  1.402
 XYW  C9   N10   single    1.384  0.020  1.384
 XYW  C9   C46   aromatic  1.396  0.020  1.396
 XYW  N10  C11   single    1.366  0.020  1.366
 XYW  C11  N12   aromatic  1.328  0.020  1.328
 XYW  C11  N16   aromatic  1.330  0.020  1.330
 XYW  N12  C13   aromatic  1.329  0.020  1.329
 XYW  C13  C14   aromatic  1.378  0.020  1.378
 XYW  C14  C15   aromatic  1.401  0.020  1.401
 XYW  C15  N16   aromatic  1.326  0.020  1.326
 XYW  C15  C17   single    1.452  0.020  1.452
 XYW  C17  S18   aromatic  1.745  0.020  1.745
 XYW  C17  C21   aromatic  1.373  0.020  1.373
 XYW  S18  C19   aromatic  1.740  0.020  1.740
 XYW  C19  N20   aromatic  1.305  0.020  1.305
 XYW  C19  N40   single    1.342  0.020  1.342
 XYW  N20  C21   aromatic  1.358  0.020  1.358
 XYW  C21  C22   single    1.473  0.020  1.473
 XYW  C22  C23   aromatic  1.393  0.020  1.393
 XYW  C22  C39   aromatic  1.391  0.020  1.391
 XYW  C23  C24   aromatic  1.385  0.020  1.385
 XYW  C24  C25   aromatic  1.388  0.020  1.388
 XYW  C25  C26   aromatic  1.388  0.020  1.388
 XYW  C26  N27   single    1.422  0.020  1.422
 XYW  C26  C39   aromatic  1.389  0.020  1.389
 XYW  N27  S28   single    1.657  0.020  1.657
 XYW  S28  O29   double    1.448  0.020  1.448
 XYW  S28  O30   double    1.445  0.020  1.445
 XYW  S28  C31   single    1.783  0.020  1.783
 XYW  C31  C32   aromatic  1.394  0.020  1.394
 XYW  C31  C37   aromatic  1.393  0.020  1.393
 XYW  C32  F33   single    1.334  0.020  1.334
 XYW  C32  C34   aromatic  1.375  0.020  1.375
 XYW  C34  C35   aromatic  1.388  0.020  1.388
 XYW  C35  C36   aromatic  1.384  0.020  1.384
 XYW  C36  C37   aromatic  1.382  0.020  1.382
 XYW  C37  F38   single    1.326  0.020  1.326
 XYW  N40  C41   single    1.451  0.020  1.451
 XYW  N40  C45   single    1.456  0.020  1.456
 XYW  C41  C42   single    1.519  0.020  1.519
 XYW  C42  O43   single    1.408  0.020  1.408
 XYW  O43  C44   single    1.409  0.020  1.409
 XYW  C44  C45   single    1.516  0.020  1.516
 XYW  C1   H11C  single    0.970  0.020  1.090
 XYW  C1   H12C  single    0.970  0.020  1.090
 XYW  C1   H13C  single    0.970  0.020  1.090
 XYW  C6   H6    single    0.930  0.020  1.080
 XYW  C46  H46   single    0.930  0.020  1.080
 XYW  C7   H7    single    0.930  0.020  1.080
 XYW  C8   H8    single    0.930  0.020  1.080
 XYW  N10  H10   single    0.860  0.020  1.020
 XYW  C13  H13   single    0.930  0.020  1.080
 XYW  C14  H14   single    0.930  0.020  1.080
 XYW  C23  H23   single    0.930  0.020  1.080
 XYW  C39  H39   single    0.930  0.020  1.080
 XYW  C24  H24   single    0.930  0.020  1.080
 XYW  C25  H25   single    0.930  0.020  1.080
 XYW  N27  H27   single    0.890  0.020  1.040
 XYW  C34  H34   single    0.930  0.020  1.080
 XYW  C35  H35   single    0.930  0.020  1.080
 XYW  C36  H36   single    0.930  0.020  1.080
 XYW  C41  H411  single    0.970  0.020  1.090
 XYW  C41  H412  single    0.970  0.020  1.090
 XYW  C45  H451  single    0.970  0.020  1.090
 XYW  C45  H452  single    0.970  0.020  1.090
 XYW  C42  H421  single    0.970  0.020  1.090
 XYW  C42  H422  single    0.970  0.020  1.090
 XYW  C44  H441  single    0.970  0.020  1.090
 XYW  C44  H442  single    0.970  0.020  1.090

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
 XYW  H13C  C1   H12C  110.07  3.000
 XYW  H13C  C1   H11C  110.09  3.000
 XYW  H12C  C1   H11C  110.32  3.000
 XYW  H13C  C1   S2    107.42  3.000
 XYW  H12C  C1   S2    109.54  3.000
 XYW  H11C  C1   S2    109.35  3.000
 XYW  C5    S2   O4    108.65  3.000
 XYW  C5    S2   O3    108.27  3.000
 XYW  O4    S2   O3    118.56  3.000
 XYW  C5    S2   C1    103.60  3.000
 XYW  O4    S2   C1    108.43  3.000
 XYW  O3    S2   C1    108.31  3.000
 XYW  C46   C5   C6    123.21  3.000
 XYW  C46   C5   S2    117.98  3.000
 XYW  C6    C5   S2    118.81  3.000
 XYW  H6    C6   C7    120.77  3.000
 XYW  H6    C6   C5    121.70  3.000
 XYW  C7    C6   C5    117.53  3.000
 XYW  H7    C7   C8    119.43  3.000
 XYW  H7    C7   C6    119.89  3.000
 XYW  C8    C7   C6    120.68  3.000
 XYW  H8    C8   C9    119.33  3.000
 XYW  H8    C8   C7    119.38  3.000
 XYW  C9    C8   C7    121.29  3.000
 XYW  C46   C9   N10   124.83  3.000
 XYW  C46   C9   C8    118.58  3.000
 XYW  N10   C9   C8    116.59  3.000
 XYW  H10   N10  C11   112.66  3.000
 XYW  H10   N10  C9    115.61  3.000
 XYW  C11   N10  C9    131.61  3.000
 XYW  N16   C11  N12   126.22  3.000
 XYW  N16   C11  N10   113.55  3.000
 XYW  N12   C11  N10   120.23  3.000
 XYW  C13   N12  C11   115.55  3.000
 XYW  H13   C13  C14   120.34  3.000
 XYW  H13   C13  N12   116.28  3.000
 XYW  C14   C13  N12   123.38  3.000
 XYW  H14   C14  C15   122.90  3.000
 XYW  H14   C14  C13   120.72  3.000
 XYW  C15   C14  C13   116.37  3.000
 XYW  C17   C15  N16   117.40  3.000
 XYW  C17   C15  C14   121.98  3.000
 XYW  N16   C15  C14   120.61  3.000
 XYW  C15   N16  C11   117.84  3.000
 XYW  C21   C17  S18   108.92  3.000
 XYW  C21   C17  C15   131.06  3.000
 XYW  S18   C17  C15   119.86  3.000
 XYW  C19   S18  C17    89.08  3.000
 XYW  N40   C19  N20   123.92  3.000
 XYW  N40   C19  S18   121.93  3.000
 XYW  N20   C19  S18   114.15  3.000
 XYW  C21   N20  C19   111.98  3.000
 XYW  C22   C21  N20   116.62  3.000
 XYW  C22   C21  C17   127.52  3.000
 XYW  N20   C21  C17   115.83  3.000
 XYW  C39   C22  C23   119.05  3.000
 XYW  C39   C22  C21   118.55  3.000
 XYW  C23   C22  C21   122.27  3.000
 XYW  H23   C23  C24   119.63  3.000
 XYW  H23   C23  C22   120.09  3.000
 XYW  C24   C23  C22   120.27  3.000
 XYW  H24   C24  C25   119.58  3.000
 XYW  H24   C24  C23   119.76  3.000
 XYW  C25   C24  C23   120.66  3.000
 XYW  H25   C25  C26   120.33  3.000
 XYW  H25   C25  C24   120.48  3.000
 XYW  C26   C25  C24   119.19  3.000
 XYW  C39   C26  N27   119.82  3.000
 XYW  C39   C26  C25   120.34  3.000
 XYW  N27   C26  C25   119.83  3.000
 XYW  H27   N27  S28   112.21  3.000
 XYW  H27   N27  C26   115.20  3.000
 XYW  S28   N27  C26   117.97  3.000
 XYW  C31   S28  O30   108.32  3.000
 XYW  C31   S28  O29   108.61  3.000
 XYW  O30   S28  O29   119.94  3.000
 XYW  C31   S28  N27   104.88  3.000
 XYW  O30   S28  N27   107.68  3.000
 XYW  O29   S28  N27   106.41  3.000
 XYW  C37   C31  C32   116.95  3.000
 XYW  C37   C31  S28   124.08  3.000
 XYW  C32   C31  S28   118.97  3.000
 XYW  C34   C32  F33   118.85  3.000
 XYW  C34   C32  C31   122.89  3.000
 XYW  F33   C32  C31   118.25  3.000
 XYW  H34   C34  C35   121.72  3.000
 XYW  H34   C34  C32   120.07  3.000
 XYW  C35   C34  C32   118.21  3.000
 XYW  H35   C35  C36   119.37  3.000
 XYW  H35   C35  C34   119.58  3.000
 XYW  C36   C35  C34   121.05  3.000
 XYW  H36   C36  C37   119.61  3.000
 XYW  H36   C36  C35   121.21  3.000
 XYW  C37   C36  C35   119.18  3.000
 XYW  F38   C37  C36   117.81  3.000
 XYW  F38   C37  C31   120.48  3.000
 XYW  C36   C37  C31   121.71  3.000
 XYW  H39   C39  C26   120.01  3.000
 XYW  H39   C39  C22   119.54  3.000
 XYW  C26   C39  C22   120.44  3.000
 XYW  C45   N40  C41   115.33  3.000
 XYW  C45   N40  C19   118.98  3.000
 XYW  C41   N40  C19   121.69  3.000
 XYW  H412  C41  H411  107.91  3.000
 XYW  H412  C41  C42   107.81  3.000
 XYW  H411  C41  C42   110.63  3.000
 XYW  H412  C41  N40   110.31  3.000
 XYW  H411  C41  N40   110.37  3.000
 XYW  C42   C41  N40   109.76  3.000
 XYW  H422  C42  H421  108.03  3.000
 XYW  H422  C42  O43   110.58  3.000
 XYW  H421  C42  O43   107.81  3.000
 XYW  H422  C42  C41   109.29  3.000
 XYW  H421  C42  C41   109.26  3.000
 XYW  O43   C42  C41   111.78  3.000
 XYW  C44   O43  C42   110.66  3.000
 XYW  H442  C44  H441  108.02  3.000
 XYW  H442  C44  C45   109.56  3.000
 XYW  H441  C44  C45   109.44  3.000
 XYW  H442  C44  O43   110.59  3.000
 XYW  H441  C44  O43   107.63  3.000
 XYW  C45   C44  O43   111.51  3.000
 XYW  H452  C45  H451  107.85  3.000
 XYW  H452  C45  C44   110.49  3.000
 XYW  H451  C45  C44   109.93  3.000
 XYW  H452  C45  N40   109.75  3.000
 XYW  H451  C45  N40   109.07  3.000
 XYW  C44   C45  N40   109.73  3.000
 XYW  H46   C46  C9    120.19  3.000
 XYW  H46   C46  C5    121.10  3.000
 XYW  C9    C46  C5    118.71  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
 XYW  CONST_01  C8    C7   C6   C5      0.00   0.0  0
 XYW  CONST_02  C8    C9   C46  C5      0.00   0.0  0
 XYW  CONST_03  C9    C46  C5   C6      0.00   0.0  0
 XYW  CONST_04  C9    C8   C7   C6      0.00   0.0  0
 XYW  CONST_05  C46   C5   C6   C7      0.00   0.0  0
 XYW  CONST_06  C46   C9   C8   C7      0.00   0.0  0
 XYW  CONST_07  C14   C13  N12  C11     0.00   0.0  0
 XYW  CONST_08  C14   C15  N16  C11     0.00   0.0  0
 XYW  CONST_09  C17   C15  N16  C11   180.00   0.0  0
 XYW  CONST_10  C15   N16  C11  N12     0.00   0.0  0
 XYW  CONST_11  C15   C14  C13  N12     0.00   0.0  0
 XYW  CONST_12  N16   C11  N12  C13     0.00   0.0  0
 XYW  CONST_13  N16   C15  C14  C13     0.00   0.0  0
 XYW  CONST_14  C17   C15  C14  C13   180.00   0.0  0
 XYW  CONST_17  C19   S18  C17  C15   180.00   0.0  0
 XYW  CONST_18  N20   C21  C17  C15   180.00   0.0  0
 XYW  CONST_19  C22   C21  C17  C15     0.00   0.0  0
 XYW  CONST_22  N20   C19  S18  C17     0.00   0.0  0
 XYW  CONST_23  C19   N20  C21  C17     0.00   0.0  0
 XYW  CONST_26  N20   C21  C17  S18     0.00   0.0  0
 XYW  CONST_27  C22   C21  C17  S18   180.00   0.0  0
 XYW  CONST_28  C21   N20  C19  S18     0.00   0.0  0
 XYW  CONST_29  C21   C17  S18  C19     0.00   0.0  0
 XYW  CONST_30  C22   C21  N20  C19   180.00   0.0  0
 XYW  CONST_33  C24   C23  C22  C21   180.00   0.0  0
 XYW  CONST_34  C26   C39  C22  C21   180.00   0.0  0
 XYW  CONST_35  C25   C24  C23  C22     0.00   0.0  0
 XYW  CONST_36  C25   C26  C39  C22     0.00   0.0  0
 XYW  CONST_37  C26   C39  C22  C23     0.00   0.0  0
 XYW  CONST_38  C26   C25  C24  C23     0.00   0.0  0
 XYW  CONST_39  C39   C22  C23  C24     0.00   0.0  0
 XYW  CONST_40  C39   C26  C25  C24     0.00   0.0  0
 XYW  CONST_41  C35   C34  C32  C31     0.00   0.0  0
 XYW  CONST_42  C35   C36  C37  C31     0.00   0.0  0
 XYW  CONST_43  C36   C37  C31  C32     0.00   0.0  0
 XYW  CONST_44  C36   C35  C34  C32     0.00   0.0  0
 XYW  CONST_45  C37   C31  C32  C34     0.00   0.0  0
 XYW  CONST_46  C37   C36  C35  C34     0.00   0.0  0
 XYW  CONST_47  N40   C19  S18  C17   180.00   0.0  0
 XYW  CONST_48  N40   C19  N20  C21   180.00   0.0  0
 XYW  CONST_49  C7    C6   C5   S2    180.00   0.0  0
 XYW  CONST_50  C9    C46  C5   S2    180.00   0.0  0
 XYW  CONST_51  N10   C9   C46  C5    180.00   0.0  0
 XYW  CONST_52  N10   C9   C8   C7    180.00   0.0  0
 XYW  CONST_53  C13   N12  C11  N10   180.00   0.0  0
 XYW  CONST_54  C15   N16  C11  N10   180.00   0.0  0
 XYW  CONST_55  N27   C26  C39  C22   180.00   0.0  0
 XYW  CONST_56  N27   C26  C25  C24   180.00   0.0  0
 XYW  CONST_57  C34   C32  C31  S28   180.00   0.0  0
 XYW  CONST_58  C36   C37  C31  S28   180.00   0.0  0
 XYW  CONST_59  F38   C37  C31  C32   180.00   0.0  0
 XYW  CONST_60  C37   C31  C32  F33   180.00   0.0  0
 XYW  CONST_61  C35   C34  C32  F33   180.00   0.0  0
 XYW  CONST_62  F38   C37  C36  C35   180.00   0.0  0
 XYW  CONST_63  H7    C7   C6   C5    180.00   0.0  0
 XYW  CONST_64  H46   C46  C5   C6    180.00   0.0  0
 XYW  CONST_65  H8    C8   C7   C6    180.00   0.0  0
 XYW  CONST_66  H6    C6   C7   C8    180.00   0.0  0
 XYW  CONST_67  H13   C13  N12  C11   180.00   0.0  0
 XYW  CONST_68  H14   C14  C13  N12   180.00   0.0  0
 XYW  CONST_69  H23   C23  C22  C21     0.00   0.0  0
 XYW  CONST_70  H39   C39  C22  C21     0.00   0.0  0
 XYW  CONST_71  H24   C24  C23  C22   180.00   0.0  0
 XYW  CONST_72  H25   C25  C24  C23   180.00   0.0  0
 XYW  CONST_73  H34   C34  C32  C31   180.00   0.0  0
 XYW  CONST_74  H36   C36  C37  C31   180.00   0.0  0
 XYW  CONST_75  H35   C35  C34  C32   180.00   0.0  0
 XYW  Var_01    C41   N40  C19  S18   -10.14  30.0  2
 XYW  Var_02    C42   C41  N40  C19   154.14  30.0  1
 XYW  Var_03    C44   C45  N40  C19  -153.05  30.0  1
 XYW  Var_04    O43   C42  C41  N40    53.27  30.0  1
 XYW  Var_05    O43   C44  C45  N40   -53.93  30.0  1
 XYW  Var_06    C45   C44  O43  C42    61.04  30.0  1
 XYW  Var_07    C11   N10  C9   C8   -174.18  30.0  2
 XYW  Var_08    N12   C11  N10  C9     -3.93  30.0  2
 XYW  Var_09    C6    C5   S2   C1     94.62  30.0  2
 XYW  Var_10    C31   S28  N27  C26    56.14  30.0  3
 XYW  Var_11    C32   C31  S28  N27    65.98  30.0  2
 XYW  Var_12    H11C  C1   S2   C5    -58.83  30.0  3

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
 XYW  plan-1  C15  0.020
 XYW  plan-1  C17  0.020
 XYW  plan-1  S18  0.020
 XYW  plan-1  C19  0.020
 XYW  plan-1  N20  0.020
 XYW  plan-1  C21  0.020
 XYW  plan-1  C22  0.020
 XYW  plan-1  N40  0.020
 XYW  plan-2  S2   0.020
 XYW  plan-2  C5   0.020
 XYW  plan-2  C6   0.020
 XYW  plan-2  C7   0.020
 XYW  plan-2  C8   0.020
 XYW  plan-2  C9   0.020
 XYW  plan-2  N10  0.020
 XYW  plan-2  C46  0.020
 XYW  plan-2  H6   0.020
 XYW  plan-2  H46  0.020
 XYW  plan-2  H7   0.020
 XYW  plan-2  H8   0.020
 XYW  plan-3  N10  0.020
 XYW  plan-3  C11  0.020
 XYW  plan-3  N12  0.020
 XYW  plan-3  C13  0.020
 XYW  plan-3  C14  0.020
 XYW  plan-3  C15  0.020
 XYW  plan-3  N16  0.020
 XYW  plan-3  C17  0.020
 XYW  plan-3  H13  0.020
 XYW  plan-3  H14  0.020
 XYW  plan-4  C21  0.020
 XYW  plan-4  C22  0.020
 XYW  plan-4  C23  0.020
 XYW  plan-4  C24  0.020
 XYW  plan-4  C25  0.020
 XYW  plan-4  C26  0.020
 XYW  plan-4  N27  0.020
 XYW  plan-4  C39  0.020
 XYW  plan-4  H23  0.020
 XYW  plan-4  H39  0.020
 XYW  plan-4  H24  0.020
 XYW  plan-4  H25  0.020
 XYW  plan-5  S28  0.020
 XYW  plan-5  C31  0.020
 XYW  plan-5  C32  0.020
 XYW  plan-5  F33  0.020
 XYW  plan-5  C34  0.020
 XYW  plan-5  C35  0.020
 XYW  plan-5  C36  0.020
 XYW  plan-5  C37  0.020
 XYW  plan-5  F38  0.020
 XYW  plan-5  H34  0.020
 XYW  plan-5  H35  0.020
 XYW  plan-5  H36  0.020
 XYW  plan-6  C26  0.020
 XYW  plan-6  N27  0.020
 XYW  plan-6  S28  0.020
 XYW  plan-6  H27  0.020

