# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  3 21:34:26 2021
#   Inital geometry file: a 237 line input string
#   Ligand name: (1E,3S)-1-{10-[2-carboxy-5-({2-[2-(hexyloxy)ethoxy]ethyl}carbamoyl)phenyl]-7-(3-fluoroazetidin-1-yl)-5,5-dimethyldibenzo[b,e]silin-3(5H)-ylidene}-3-fluoroazetidin-1-ium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCOCCOCCNC(=O)c1ccc(C(O)=O)c(c1)C2=C3C=C[C](C=C3[Si](C)(C)c4cc(ccc24)N5CC(F)C5)=[N+]6C[CH](F)C6
#
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
 PUJ  PUJ  (1E,3S)-1-{10-[2-carboxy-5-({2-[2-(hexyloxy)ethoxy]ethyl}carbamoyl)phenyl]-7-(3-fluoroazetidin-1-yl)-5,5-dimethyldibenzo[b,e]silin-3(5H)-ylidene}-3-fluoroazetidin-1-ium  ligand  98  50  .  2022-03-30  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_PUJ
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
 PUJ  C4   C   CR6   0  -0.203  23.9488  29.5120  52.6235
 PUJ  C14  C   CR6   0  -0.103  22.6554  26.5027  54.5823
 PUJ  C5   C   CR16  0  -0.410  23.3836  30.6272  52.0641
 PUJ  C6   C   CR6   0   0.454  21.9925  30.8857  52.1616
 PUJ  C11  C   CR16  0  -0.248  21.7503  28.8469  53.4157
 PUJ  C7   C   C     0  -0.314  20.0994  32.4651  51.5568
 PUJ  C8   C   C     0   0.128  20.6193  33.6321  50.7052
 PUJ  C9   C   C     0  -0.316  22.0403  33.0724  50.8657
 PUJ  C10  C   CR16  0  -0.352  21.1862  29.9566  52.8599
 PUJ  C12  C   CR6   0   0.084  23.1423  28.5686  53.3267
 PUJ  C13  C   C     0   0.127  23.6615  27.4033  53.9458
 PUJ  N1   N   N     0  -0.509  21.4640  31.9675  51.6148
 PUJ  N2   N   NH1   0  -0.660  20.0836  22.5109  53.8768
 PUJ  N3   N   N     1  -0.509  28.8867  25.4647  54.1166
 PUJ  SI1  SI  SI    0   1.021  25.7944  29.2605  52.4467
 PUJ  F1   F   F     0  -0.359  20.4346  34.8695  51.2780
 PUJ  C15  C   CR16  0  -0.255  22.0818  25.5325  53.7746
 PUJ  C16  C   CR6   0  -0.009  21.1407  24.6422  54.2784
 PUJ  C17  C   C     0   0.546  20.5541  23.6389  53.3304
 PUJ  O1   O   O     0  -0.480  20.5271  23.8602  52.1284
 PUJ  C18  C   CH2   0  -0.281  19.4459  21.4778  53.0908
 PUJ  C19  C   CH2   0  -0.200  19.3344  20.1986  53.9154
 PUJ  O2   O   O2    0  -0.481  18.6692  19.1877  53.2076
 PUJ  C20  C   CH2   0  -0.198  19.4807  18.4904  52.2905
 PUJ  C21  C   CH2   0  -0.199  18.5997  17.6549  51.3837
 PUJ  O3   O   O2    0  -0.480  17.6224  18.3866  50.6909
 PUJ  C22  C   CH2   0  -0.149  18.1297  19.2926  49.7386
 PUJ  C23  C   CH2   0  -0.457  16.9823  19.9836  49.0318
 PUJ  C24  C   CH2   0  -0.411  16.1026  20.8246  49.9514
 PUJ  C25  C   CH2   0  -0.407  15.0704  21.6425  49.1855
 PUJ  C26  C   CH2   0  -0.419  14.1702  22.4784  50.0878
 PUJ  C27  C   CH3   0  -0.663  13.1573  23.3055  49.3081
 PUJ  C28  C   CR16  0  -0.284  20.7540  24.7472  55.6097
 PUJ  C29  C   CR16  0  -0.239  21.3135  25.7186  56.4207
 PUJ  C30  C   CR6   0  -0.067  22.2689  26.6007  55.9227
 PUJ  C31  C   C     0   0.519  22.8774  27.6459  56.7865
 PUJ  O4   O   O     0  -0.415  23.7169  28.4213  56.4006
 PUJ  O5   O   OH1   0  -0.587  22.4011  27.6350  58.0202
 PUJ  C32  C   C     0   0.079  25.0014  26.9398  53.9543
 PUJ  C33  C   C1    0  -0.247  25.3158  25.7230  54.6201
 PUJ  C34  C   C1    0  -0.351  26.5839  25.2258  54.6806
 PUJ  C35  C   C     0   0.453  27.6489  25.9276  54.0687
 PUJ  C36  C   C     0  -0.314  29.4657  24.2775  54.7236
 PUJ  C37  C   C     0   0.127  30.8260  24.7244  54.1691
 PUJ  F2   F   F     0  -0.359  31.7693  24.9826  55.1374
 PUJ  C38  C   C     0  -0.316  30.1465  25.9811  53.6066
 PUJ  C39  C   C1    0  -0.409  27.3558  27.1449  53.4023
 PUJ  C40  C   C     0  -0.203  26.0817  27.6429  53.3421
 PUJ  H1   H   HCR6  0   0.279  24.0013  31.3428  51.5317
 PUJ  H2   H   HCR6  0   0.275  21.0923  28.1701  53.9417
 PUJ  H3   H   H     0   0.277  19.6941  32.7592  52.5279
 PUJ  H4   H   H     0   0.277  19.4007  31.7913  51.0581
 PUJ  H5   H   H     0   0.253  20.2465  33.6633  49.6837
 PUJ  H6   H   H     0   0.277  22.5377  32.7751  49.9409
 PUJ  H7   H   H     0   0.278  22.7100  33.7038  51.4548
 PUJ  H8   H   HCR6  0   0.285  20.1223  30.1274  52.9591
 PUJ  H10  H   HNH1  0   0.414  20.1599  22.3719  54.8716
 PUJ  H11  H   HCH3  0   0.261  26.4858  30.7026  54.3511
 PUJ  H12  H   HCH3  0   0.257  27.8015  30.5243  53.1874
 PUJ  H13  H   HCH3  0   0.257  26.4632  31.6156  52.8407
 PUJ  H14  H   HCH3  0   0.262  25.6971  28.2935  50.1649
 PUJ  H15  H   HCH3  0   0.257  26.0538  30.0208  50.0961
 PUJ  H16  H   HCH3  0   0.256  27.3234  28.8772  50.5259
 PUJ  H17  H   HCR6  0   0.277  22.3777  25.4662  52.7356
 PUJ  H18  H   HCH2  0   0.246  18.4481  21.7937  52.7717
 PUJ  H19  H   HCH2  0   0.242  20.0354  21.3014  52.1889
 PUJ  H20  H   HCH2  0   0.245  18.7483  20.3964  54.8173
 PUJ  H21  H   HCH2  0   0.217  20.3335  19.8774  54.2397
 PUJ  H22  H   HCH2  0   0.225  20.1769  17.8179  52.8101
 PUJ  H23  H   HCH2  0   0.211  20.0977  19.1757  51.6971
 PUJ  H24  H   HCH2  0   0.234  18.0637  16.9099  51.9766
 PUJ  H25  H   HCH2  0   0.205  19.2594  17.1098  50.6937
 PUJ  H26  H   HCH2  0   0.207  18.7628  18.7655  49.0102
 PUJ  H27  H   HCH2  0   0.194  18.7634  20.0555  50.2112
 PUJ  H28  H   HCH2  0   0.221  16.3729  19.2445  48.5023
 PUJ  H29  H   HCH2  0   0.222  17.4198  20.6261  48.2617
 PUJ  H30  H   HCH2  0   0.206  16.7357  21.4995  50.5394
 PUJ  H31  H   HCH2  0   0.215  15.5932  20.1791  50.6723
 PUJ  H32  H   HCH2  0   0.207  14.4512  20.9722  48.5790
 PUJ  H33  H   HCH2  0   0.206  15.5843  22.3027  48.4775
 PUJ  H34  H   HCH2  0   0.210  14.7888  23.1396  50.7024
 PUJ  H35  H   HCH2  0   0.210  13.6455  21.8183  50.7855
 PUJ  H36  H   HCH3  0   0.226  12.5256  23.8973  49.9713
 PUJ  H37  H   HCH3  0   0.216  13.6546  23.9954  48.6232
 PUJ  H38  H   HCH3  0   0.216  12.5024  22.6672  48.7122
 PUJ  H39  H   HCR6  0   0.275  19.9971  24.0986  56.0307
 PUJ  H40  H   HCR6  0   0.284  20.9903  25.7852  57.4494
 PUJ  H41  H   HOH1  0   0.494  22.8246  28.3294  58.5465
 PUJ  H42  H   H     0   0.275  24.5383  25.1520  55.1074
 PUJ  H43  H   H     0   0.285  26.7746  24.2967  55.2014
 PUJ  H44  H   H     0   0.277  29.0799  23.3383  54.3243
 PUJ  H45  H   H     0   0.277  29.4032  24.2636  55.8143
 PUJ  H46  H   H     0   0.253  31.2644  24.0622  53.4257
 PUJ  H47  H   H     0   0.278  30.4632  26.9147  54.0771
 PUJ  H48  H   H     0   0.277  30.1792  26.0901  52.5214
 PUJ  H49  H   H     0   0.278  28.1740  27.6831  52.9357
 PUJ  C3   C   CH3   0  -0.976  26.7226  30.6541  53.2879
 PUJ  C1   C   CH3   0  -0.976  26.2605  29.0974  50.6395

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
 PUJ  C27  C26  single    1.523  0.020  1.523
 PUJ  C25  C26  single    1.524  0.020  1.524
 PUJ  C25  C24  single    1.524  0.020  1.524
 PUJ  C24  C23  single    1.525  0.020  1.525
 PUJ  C23  C22  single    1.514  0.020  1.514
 PUJ  C22  O3   single    1.409  0.020  1.409
 PUJ  C1   SI1  single    1.873  0.020  1.873
 PUJ  O3   C21  single    1.404  0.020  1.404
 PUJ  C38  C37  single    1.535  0.020  1.535
 PUJ  C38  N3   single    1.454  0.020  1.454
 PUJ  C37  F2   single    1.376  0.020  1.376
 PUJ  C37  C36  single    1.536  0.020  1.536
 PUJ  C9   C8   single    1.536  0.020  1.536
 PUJ  C9   N1   single    1.454  0.020  1.454
 PUJ  SI1  C3   single    1.874  0.020  1.874
 PUJ  SI1  C40  single    1.871  0.020  1.871
 PUJ  SI1  C4   single    1.871  0.020  1.871
 PUJ  C21  C20  single    1.515  0.020  1.515
 PUJ  O1   C17  double    1.223  0.020  1.223
 PUJ  C39  C40  double    1.369  0.020  1.369
 PUJ  C39  C35  single    1.418  0.020  1.418
 PUJ  C5   C4   aromatic  1.370  0.020  1.370
 PUJ  C5   C6   aromatic  1.418  0.020  1.418
 PUJ  N3   C35  double    1.322  0.020  1.322
 PUJ  N3   C36  single    1.454  0.020  1.454
 PUJ  C8   F1   single    1.376  0.020  1.376
 PUJ  C8   C7   single    1.535  0.020  1.535
 PUJ  C40  C32  single    1.427  0.020  1.427
 PUJ  C4   C12  aromatic  1.426  0.020  1.426
 PUJ  N1   C6   single    1.322  0.020  1.322
 PUJ  N1   C7   single    1.454  0.020  1.454
 PUJ  C35  C34  single    1.415  0.020  1.415
 PUJ  C6   C10  aromatic  1.415  0.020  1.415
 PUJ  C20  O2   single    1.409  0.020  1.409
 PUJ  O2   C19  single    1.402  0.020  1.402
 PUJ  C18  N2   single    1.446  0.020  1.446
 PUJ  C18  C19  single    1.526  0.020  1.526
 PUJ  C17  N2   single    1.339  0.020  1.339
 PUJ  C17  C16  single    1.500  0.020  1.500
 PUJ  C32  C13  double    1.418  0.020  1.418
 PUJ  C32  C33  single    1.422  0.020  1.422
 PUJ  C12  C13  single    1.418  0.020  1.418
 PUJ  C12  C11  aromatic  1.422  0.020  1.422
 PUJ  C34  C33  double    1.363  0.020  1.363
 PUJ  C15  C16  aromatic  1.390  0.020  1.390
 PUJ  C15  C14  aromatic  1.387  0.020  1.387
 PUJ  C10  C11  aromatic  1.363  0.020  1.363
 PUJ  C13  C14  single    1.493  0.020  1.493
 PUJ  C16  C28  aromatic  1.390  0.020  1.390
 PUJ  C14  C30  aromatic  1.398  0.020  1.398
 PUJ  C28  C29  aromatic  1.384  0.020  1.384
 PUJ  C30  C29  aromatic  1.392  0.020  1.392
 PUJ  C30  C31  single    1.486  0.020  1.486
 PUJ  O4   C31  double    1.206  0.020  1.206
 PUJ  C31  O5   single    1.323  0.020  1.323
 PUJ  C5   H1   single    0.930  0.020  1.080
 PUJ  C11  H2   single    0.930  0.020  1.080
 PUJ  C7   H3   single    0.970  0.020  1.090
 PUJ  C7   H4   single    0.970  0.020  1.090
 PUJ  C8   H5   single    0.970  0.020  1.090
 PUJ  C9   H6   single    0.970  0.020  1.090
 PUJ  C9   H7   single    0.970  0.020  1.090
 PUJ  C10  H8   single    0.930  0.020  1.080
 PUJ  N2   H10  single    0.860  0.020  1.020
 PUJ  C3   H11  single    0.970  0.020  1.090
 PUJ  C3   H12  single    0.970  0.020  1.090
 PUJ  C3   H13  single    0.970  0.020  1.090
 PUJ  C1   H14  single    0.970  0.020  1.090
 PUJ  C1   H15  single    0.970  0.020  1.090
 PUJ  C1   H16  single    0.970  0.020  1.090
 PUJ  C15  H17  single    0.930  0.020  1.080
 PUJ  C18  H18  single    0.970  0.020  1.090
 PUJ  C18  H19  single    0.970  0.020  1.090
 PUJ  C19  H20  single    0.970  0.020  1.090
 PUJ  C19  H21  single    0.970  0.020  1.090
 PUJ  C20  H22  single    0.970  0.020  1.090
 PUJ  C20  H23  single    0.970  0.020  1.090
 PUJ  C21  H24  single    0.970  0.020  1.090
 PUJ  C21  H25  single    0.970  0.020  1.090
 PUJ  C22  H26  single    0.970  0.020  1.090
 PUJ  C22  H27  single    0.970  0.020  1.090
 PUJ  C23  H28  single    0.970  0.020  1.090
 PUJ  C23  H29  single    0.970  0.020  1.090
 PUJ  C24  H30  single    0.970  0.020  1.090
 PUJ  C24  H31  single    0.970  0.020  1.090
 PUJ  C25  H32  single    0.970  0.020  1.090
 PUJ  C25  H33  single    0.970  0.020  1.090
 PUJ  C26  H34  single    0.970  0.020  1.090
 PUJ  C26  H35  single    0.970  0.020  1.090
 PUJ  C27  H36  single    0.970  0.020  1.090
 PUJ  C27  H37  single    0.970  0.020  1.090
 PUJ  C27  H38  single    0.970  0.020  1.090
 PUJ  C28  H39  single    0.930  0.020  1.080
 PUJ  C29  H40  single    0.930  0.020  1.080
 PUJ  O5   H41  single    0.850  0.020  0.980
 PUJ  C33  H42  single    0.930  0.020  1.080
 PUJ  C34  H43  single    0.930  0.020  1.080
 PUJ  C36  H44  single    0.970  0.020  1.090
 PUJ  C36  H45  single    0.970  0.020  1.090
 PUJ  C37  H46  single    0.970  0.020  1.090
 PUJ  C38  H47  single    0.970  0.020  1.090
 PUJ  C38  H48  single    0.970  0.020  1.090
 PUJ  C39  H49  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
 PUJ  SI1  C4   C12  121.02  3.000
 PUJ  C12  C4   C5   120.43  3.000
 PUJ  SI1  C4   C5   118.55  3.000
 PUJ  C30  C14  C15  119.54  3.000
 PUJ  C30  C14  C13  123.55  3.000
 PUJ  C15  C14  C13  116.91  3.000
 PUJ  H1   C5   C6   118.15  3.000
 PUJ  H1   C5   C4   120.17  3.000
 PUJ  C6   C5   C4   121.67  3.000
 PUJ  N1   C6   C10  120.91  3.000
 PUJ  C10  C6   C5   118.25  3.000
 PUJ  N1   C6   C5   120.84  3.000
 PUJ  H2   C11  C12  120.26  3.000
 PUJ  H2   C11  C10  117.15  3.000
 PUJ  C12  C11  C10  122.59  3.000
 PUJ  H4   C7   H3   109.56  3.000
 PUJ  H4   C7   N1   114.07  3.000
 PUJ  H3   C7   N1   113.88  3.000
 PUJ  H4   C7   C8   115.64  3.000
 PUJ  H3   C7   C8   114.46  3.000
 PUJ  N1   C7   C8    87.96  3.000
 PUJ  H5   C8   F1   108.60  3.000
 PUJ  H5   C8   C9   115.20  3.000
 PUJ  F1   C8   C9   114.10  3.000
 PUJ  H5   C8   C7   115.25  3.000
 PUJ  F1   C8   C7   114.03  3.000
 PUJ  C9   C8   C7    88.76  3.000
 PUJ  H7   C9   H6   109.57  3.000
 PUJ  H7   C9   N1   113.84  3.000
 PUJ  H6   C9   N1   114.22  3.000
 PUJ  H7   C9   C8   114.39  3.000
 PUJ  H6   C9   C8   115.62  3.000
 PUJ  N1   C9   C8    87.94  3.000
 PUJ  H8   C10  C11  119.86  3.000
 PUJ  H8   C10  C6   120.13  3.000
 PUJ  C11  C10  C6   120.00  3.000
 PUJ  C13  C12  C11  119.46  3.000
 PUJ  C11  C12  C4   117.05  3.000
 PUJ  C13  C12  C4   123.48  3.000
 PUJ  C32  C13  C12  128.12  3.000
 PUJ  C12  C13  C14  115.80  3.000
 PUJ  C32  C13  C14  115.92  3.000
 PUJ  C9   N1   C7    95.24  3.000
 PUJ  C7   N1   C6   132.20  3.000
 PUJ  C9   N1   C6   132.56  3.000
 PUJ  H10  N2   C18  118.13  3.000
 PUJ  H10  N2   C17  119.52  3.000
 PUJ  C18  N2   C17  122.35  3.000
 PUJ  C38  N3   C36   95.24  3.000
 PUJ  C36  N3   C35  132.36  3.000
 PUJ  C38  N3   C35  132.38  3.000
 PUJ  C40  SI1  C1   110.37  3.000
 PUJ  C40  SI1  C3   110.62  3.000
 PUJ  C1   SI1  C3   112.00  3.000
 PUJ  C40  SI1  C4   102.85  3.000
 PUJ  C3   SI1  C4   110.26  3.000
 PUJ  C1   SI1  C4   110.38  3.000
 PUJ  H17  C15  C16  119.59  3.000
 PUJ  H17  C15  C14  119.27  3.000
 PUJ  C16  C15  C14  121.14  3.000
 PUJ  C28  C16  C17  123.17  3.000
 PUJ  C28  C16  C15  119.14  3.000
 PUJ  C17  C16  C15  117.65  3.000
 PUJ  O1   C17  C16  120.60  3.000
 PUJ  C16  C17  N2   116.30  3.000
 PUJ  O1   C17  N2   123.10  3.000
 PUJ  H19  C18  H18  107.35  3.000
 PUJ  H19  C18  C19  110.51  3.000
 PUJ  H18  C18  C19  109.45  3.000
 PUJ  H19  C18  N2   109.04  3.000
 PUJ  H18  C18  N2   110.75  3.000
 PUJ  C19  C18  N2   109.71  3.000
 PUJ  H21  C19  H20  107.27  3.000
 PUJ  H21  C19  O2   111.70  3.000
 PUJ  H20  C19  O2   107.01  3.000
 PUJ  H21  C19  C18  109.77  3.000
 PUJ  H20  C19  C18  109.46  3.000
 PUJ  O2   C19  C18  111.48  3.000
 PUJ  C20  O2   C19  114.34  3.000
 PUJ  H23  C20  H22  106.37  3.000
 PUJ  H23  C20  C21  110.36  3.000
 PUJ  H22  C20  C21  108.29  3.000
 PUJ  H23  C20  O2   111.53  3.000
 PUJ  H22  C20  O2   111.10  3.000
 PUJ  C21  C20  O2   109.12  3.000
 PUJ  H25  C21  H24  107.27  3.000
 PUJ  H25  C21  O3   111.50  3.000
 PUJ  H24  C21  O3   106.36  3.000
 PUJ  H25  C21  C20  107.47  3.000
 PUJ  H24  C21  C20  109.66  3.000
 PUJ  O3   C21  C20  114.37  3.000
 PUJ  C22  O3   C21  114.71  3.000
 PUJ  H27  C22  H26  106.61  3.000
 PUJ  H27  C22  C23  108.72  3.000
 PUJ  H26  C22  C23  110.22  3.000
 PUJ  H27  C22  O3   111.32  3.000
 PUJ  H26  C22  O3   110.29  3.000
 PUJ  C23  C22  O3   109.63  3.000
 PUJ  H29  C23  H28  106.18  3.000
 PUJ  H29  C23  C24  109.34  3.000
 PUJ  H28  C23  C24  110.05  3.000
 PUJ  H29  C23  C22  107.07  3.000
 PUJ  H28  C23  C22  109.85  3.000
 PUJ  C24  C23  C22  114.03  3.000
 PUJ  H31  C24  H30  106.19  3.000
 PUJ  H31  C24  C25  109.43  3.000
 PUJ  H30  C24  C25  109.29  3.000
 PUJ  H31  C24  C23  109.92  3.000
 PUJ  H30  C24  C23  109.25  3.000
 PUJ  C25  C24  C23  112.56  3.000
 PUJ  H33  C25  H32  106.02  3.000
 PUJ  H33  C25  C26  109.21  3.000
 PUJ  H32  C25  C26  109.23  3.000
 PUJ  H33  C25  C24  109.30  3.000
 PUJ  H32  C25  C24  109.43  3.000
 PUJ  C26  C25  C24  113.39  3.000
 PUJ  H35  C26  H34  106.10  3.000
 PUJ  H35  C26  C27  109.59  3.000
 PUJ  H34  C26  C27  109.60  3.000
 PUJ  H35  C26  C25  109.26  3.000
 PUJ  H34  C26  C25  109.26  3.000
 PUJ  C27  C26  C25  112.81  3.000
 PUJ  H38  C27  H37  107.48  3.000
 PUJ  H38  C27  H36  107.57  3.000
 PUJ  H37  C27  H36  107.60  3.000
 PUJ  H38  C27  C26  111.17  3.000
 PUJ  H37  C27  C26  111.19  3.000
 PUJ  H36  C27  C26  111.64  3.000
 PUJ  H39  C28  C29  118.40  3.000
 PUJ  H39  C28  C16  121.46  3.000
 PUJ  C29  C28  C16  120.12  3.000
 PUJ  H40  C29  C30  120.45  3.000
 PUJ  H40  C29  C28  118.71  3.000
 PUJ  C30  C29  C28  120.84  3.000
 PUJ  C31  C30  C29  121.24  3.000
 PUJ  C31  C30  C14  119.55  3.000
 PUJ  C29  C30  C14  119.21  3.000
 PUJ  O5   C31  O4   123.68  3.000
 PUJ  O5   C31  C30  112.88  3.000
 PUJ  O4   C31  C30  123.44  3.000
 PUJ  H41  O5   C31  110.08  3.000
 PUJ  C40  C32  C33  117.07  3.000
 PUJ  C33  C32  C13  119.43  3.000
 PUJ  C40  C32  C13  123.49  3.000
 PUJ  H42  C33  C34  117.16  3.000
 PUJ  H42  C33  C32  120.27  3.000
 PUJ  C34  C33  C32  122.57  3.000
 PUJ  H43  C34  C35  120.10  3.000
 PUJ  H43  C34  C33  119.90  3.000
 PUJ  C35  C34  C33  120.00  3.000
 PUJ  C39  C35  C34  118.26  3.000
 PUJ  C34  C35  N3   121.02  3.000
 PUJ  C39  C35  N3   120.72  3.000
 PUJ  H45  C36  H44  109.52  3.000
 PUJ  H45  C36  C37  114.51  3.000
 PUJ  H44  C36  C37  115.57  3.000
 PUJ  H45  C36  N3   113.86  3.000
 PUJ  H44  C36  N3   114.17  3.000
 PUJ  C37  C36  N3    87.96  3.000
 PUJ  H46  C37  C38  115.23  3.000
 PUJ  H46  C37  F2   108.59  3.000
 PUJ  C38  C37  F2   114.05  3.000
 PUJ  H46  C37  C36  115.26  3.000
 PUJ  F2   C37  C36  114.06  3.000
 PUJ  C38  C37  C36   88.76  3.000
 PUJ  H48  C38  H47  109.52  3.000
 PUJ  H48  C38  C37  115.65  3.000
 PUJ  H47  C38  C37  114.42  3.000
 PUJ  H48  C38  N3   114.23  3.000
 PUJ  H47  C38  N3   113.81  3.000
 PUJ  C37  C38  N3    87.96  3.000
 PUJ  H49  C39  C40  120.16  3.000
 PUJ  H49  C39  C35  118.17  3.000
 PUJ  C40  C39  C35  121.67  3.000
 PUJ  C39  C40  C32  120.42  3.000
 PUJ  C32  C40  SI1  121.00  3.000
 PUJ  C39  C40  SI1  118.58  3.000
 PUJ  H13  C3   H12  107.57  3.000
 PUJ  H13  C3   H11  107.98  3.000
 PUJ  H12  C3   H11  108.05  3.000
 PUJ  H13  C3   SI1  110.70  3.000
 PUJ  H12  C3   SI1  111.09  3.000
 PUJ  H11  C3   SI1  111.30  3.000
 PUJ  H16  C1   H15  107.66  3.000
 PUJ  H16  C1   H14  108.01  3.000
 PUJ  H15  C1   H14  108.02  3.000
 PUJ  H16  C1   SI1  111.12  3.000
 PUJ  H15  C1   SI1  111.07  3.000
 PUJ  H14  C1   SI1  110.82  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
 PUJ  CONST_01  C10  C6   C5   C4      0.00   0.0  0
 PUJ  CONST_02  C10  C11  C12  C4      0.00   0.0  0
 PUJ  CONST_03  C28  C16  C15  C14     0.00   0.0  0
 PUJ  CONST_04  C28  C29  C30  C14     0.00   0.0  0
 PUJ  CONST_05  C11  C12  C4   C5      0.00   0.0  0
 PUJ  CONST_06  C11  C10  C6   C5      0.00   0.0  0
 PUJ  CONST_07  C12  C4   C5   C6      0.00   0.0  0
 PUJ  CONST_08  C12  C11  C10  C6      0.00   0.0  0
 PUJ  CONST_09  C29  C28  C16  C15     0.00   0.0  0
 PUJ  CONST_10  C29  C30  C14  C15     0.00   0.0  0
 PUJ  CONST_11  C30  C14  C15  C16     0.00   0.0  0
 PUJ  CONST_12  C30  C29  C28  C16     0.00   0.0  0
 PUJ  CONST_13  N1   C6   C5   C4    180.00   0.0  0
 PUJ  CONST_14  N1   C6   C10  C11   180.00   0.0  0
 PUJ  CONST_15  C16  C15  C14  C13   180.00   0.0  0
 PUJ  CONST_16  C29  C30  C14  C13   180.00   0.0  0
 PUJ  CONST_17  C17  C16  C15  C14   180.00   0.0  0
 PUJ  CONST_18  C31  C30  C14  C13     0.00   0.0  0
 PUJ  CONST_19  C31  C30  C14  C15   180.00   0.0  0
 PUJ  CONST_20  C29  C28  C16  C17   180.00   0.0  0
 PUJ  CONST_21  C31  C30  C29  C28   180.00   0.0  0
 PUJ  CONST_22  H2   C11  C12  C4    180.00   0.0  0
 PUJ  CONST_23  H40  C29  C30  C14   180.00   0.0  0
 PUJ  CONST_24  H8   C10  C6   C5    180.00   0.0  0
 PUJ  CONST_25  H1   C5   C6   C10   180.00   0.0  0
 PUJ  CONST_26  H17  C15  C14  C13     0.00   0.0  0
 PUJ  CONST_27  H39  C28  C16  C15   180.00   0.0  0
 PUJ  CONST_28  C18  N2   C17  C16   180.00   0.0  0
 PUJ  CONST_29  H10  N2   C17  C16     0.00   0.0  0
 PUJ  CONST_30  H41  O5   C31  C30   180.00   0.0  0
 PUJ  CONST_31  C18  N2   C17  O1      0.00   0.0  0
 PUJ  Var_01    C40  C32  C13  C14   177.26   0.0  0
 PUJ  Var_02    C35  C39  C40  SI1   179.73   0.0  0
 PUJ  Var_03    C38  N3   C35  C34  -178.75   0.0  2
 PUJ  Var_04    C9   N1   C6   C5     -0.48  30.0  2
 PUJ  Var_05    C8   C9   N1   C6    177.65  30.0  1
 PUJ  Var_06    C8   C7   N1   C6   -177.65  30.0  1
 PUJ  Var_07    C15  C14  C13  C12    88.02  30.0  2
 PUJ  Var_08    C37  C38  N3   C35  -179.00  30.0  1
 PUJ  Var_09    C37  C36  N3   C35   179.00  30.0  1
 PUJ  Var_10    C1   SI1  C4   C5    -61.98  30.0  1
 PUJ  Var_11    C39  C40  SI1  C3    -62.57  30.0  1
 PUJ  Var_12    O4   C31  C30  C14    -1.10  30.0  2
 PUJ  Var_13    C15  C16  C17  N2    155.04  30.0  2
 PUJ  Var_14    H14  C1   SI1  C4    -55.73  30.0  3
 PUJ  Var_15    H11  C3   SI1  C4     59.92  30.0  3
 PUJ  Var_16    O2   C19  C18  N2    177.47  30.0  3
 PUJ  Var_17    C19  C18  N2   C17   166.09  30.0  2
 PUJ  Var_18    C21  C20  O2   C19  -167.53  30.0  3
 PUJ  Var_19    O3   C21  C20  O2     56.68  30.0  3
 PUJ  Var_20    C23  C22  O3   C21   178.18  30.0  1
 PUJ  Var_21    C24  C23  C22  O3     62.48  30.0  2
 PUJ  Var_22    C25  C24  C23  C22   172.73  30.0  2
 PUJ  Var_23    C26  C25  C24  C23   179.34  30.0  2
 PUJ  Var_24    C27  C26  C25  C24   179.17  30.0  3
 PUJ  Var_25    H36  C27  C26  C25  -179.86  30.0  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
 PUJ  chir_01  C8   C9   F1  C7   positiv
 PUJ  chir_02  C37  C38  F2  C36  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
 PUJ  plan-1  C14  0.020
 PUJ  plan-1  C13  0.020
 PUJ  plan-1  C15  0.020
 PUJ  plan-1  C16  0.020
 PUJ  plan-1  C17  0.020
 PUJ  plan-1  C28  0.020
 PUJ  plan-1  C29  0.020
 PUJ  plan-1  C30  0.020
 PUJ  plan-1  C31  0.020
 PUJ  plan-1  H17  0.020
 PUJ  plan-1  H39  0.020
 PUJ  plan-1  H40  0.020
 PUJ  plan-2  N2   0.020
 PUJ  plan-2  C16  0.020
 PUJ  plan-2  C17  0.020
 PUJ  plan-2  O1   0.020
 PUJ  plan-2  C18  0.020
 PUJ  plan-2  H10  0.020
 PUJ  plan-3  C30  0.020
 PUJ  plan-3  C31  0.020
 PUJ  plan-3  O4   0.020
 PUJ  plan-3  O5   0.020
 PUJ  plan-3  H41  0.020
 PUJ  plan-4  C4   0.020
 PUJ  plan-4  C14  0.020
 PUJ  plan-4  C5   0.020
 PUJ  plan-4  C6   0.020
 PUJ  plan-4  C11  0.020
 PUJ  plan-4  C10  0.020
 PUJ  plan-4  C12  0.020
 PUJ  plan-4  C13  0.020
 PUJ  plan-4  N1   0.020
 PUJ  plan-4  N3   0.020
 PUJ  plan-4  SI1  0.020
 PUJ  plan-4  C32  0.020
 PUJ  plan-4  C33  0.020
 PUJ  plan-4  C34  0.020
 PUJ  plan-4  C35  0.020
 PUJ  plan-4  C36  0.020
 PUJ  plan-4  C38  0.020
 PUJ  plan-4  C39  0.020
 PUJ  plan-4  C40  0.020
 PUJ  plan-4  H1   0.020
 PUJ  plan-4  H2   0.020
 PUJ  plan-4  H8   0.020
 PUJ  plan-4  H42  0.020
 PUJ  plan-4  H43  0.020
 PUJ  plan-4  H49  0.020

