# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 30 01:19:11 2022
#   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  97  50  .  2022-03-30  2022-03-30
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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   CR66   0  -0.229  23.7811  29.6546  52.6134
 PUJ  C14  C   CR6    0  -0.143  22.4581  26.7024  54.6485
 PUJ  C5   C   CR16   0  -0.349  23.2365  30.7694  51.9871
 PUJ  C6   C   CR6    0   0.379  21.8690  31.0588  52.0599
 PUJ  C11  C   CR16   0  -0.183  21.5929  29.0758  53.4059
 PUJ  C7   C   C      0  -0.320  20.1286  32.8532  51.8550
 PUJ  C8   C   C      0   0.155  20.7368  34.1387  51.2888
 PUJ  C9   C   C      0  -0.300  22.0643  33.3896  51.1474
 PUJ  C10  C   CR16   0  -0.340  21.0519  30.1836  52.7806
 PUJ  C12  C   CR66   0   0.057  22.9544  28.7818  53.3329
 PUJ  C13  C   CR6    0   0.120  23.5302  27.6186  54.1256
 PUJ  N1   N   N      0  -0.572  21.3413  32.1557  51.4381
 PUJ  N2   N   NH1    0  -0.705  19.5143  23.0196  54.4851
 PUJ  N3   N   N      1  -0.574  27.9471  24.6448  52.0694
 PUJ  SI1  SI  SI     0   1.026  25.6197  29.3240  52.4902
 PUJ  C15  C   CR16   0  -0.240  21.5834  25.8871  53.9588
 PUJ  C16  C   CR6    0  -0.056  20.7153  25.0886  54.6953
 PUJ  C17  C   C      0   0.546  19.7761  24.2105  53.9252
 PUJ  O1   O   O      0  -0.444  19.3171  24.5852  52.8566
 PUJ  C18  C   CH2    0  -0.263  18.6602  22.0174  53.8919
 PUJ  C19  C   CH2    0  -0.172  17.6533  21.5056  54.9198
 PUJ  O2   O   O2     0  -0.512  16.8442  20.4860  54.3955
 PUJ  C20  C   CH2    0  -0.206  17.4307  19.2046  54.4166
 PUJ  C21  C   CH2    0  -0.197  16.4942  18.2249  53.7412
 PUJ  O3   O   O2     0  -0.524  16.2701  18.5145  52.3852
 PUJ  C22  C   CH2    0  -0.182  17.2766  18.0723  51.4984
 PUJ  C23  C   CH2    0  -0.463  17.3137  18.9758  50.2806
 PUJ  C24  C   CH2    0  -0.394  17.7391  20.4021  50.6073
 PUJ  C25  C   CH2    0  -0.445  17.8270  21.3065  49.3863
 PUJ  C26  C   CH2    0  -0.406  18.2301  22.7328  49.7388
 PUJ  C27  C   CH3    0  -0.665  18.3306  23.6402  48.5214
 PUJ  C28  C   CR16   0  -0.252  20.7119  25.1375  56.0950
 PUJ  C29  C   CR16   0  -0.322  21.5768  25.9765  56.7767
 PUJ  C30  C   CR6    0  -0.073  22.4472  26.7480  56.0235
 PUJ  C31  C   C      0   0.351  23.4756  27.7057  56.4575
 PUJ  O4   O   O      0  -0.624  24.0701  28.1956  55.3655
 PUJ  O5   O   OC    -1  -0.421  23.7816  28.0413  57.5696
 PUJ  C32  C   CR66   0   0.050  24.6693  26.8350  53.4884
 PUJ  C33  C   CR16   0  -0.227  24.7722  25.4591  53.6930
 PUJ  C34  C   CR16   0  -0.367  25.8429  24.7274  53.2168
 PUJ  C35  C   CR6    0   0.425  26.8768  25.3575  52.5173
 PUJ  C36  C   C      0  -0.315  27.9847  23.2168  51.7864
 PUJ  C37  C   C      0   0.168  29.1008  23.4891  50.7755
 PUJ  F2   F   F      0  -0.354  30.3447  23.0849  51.2243
 PUJ  C38  C   C      0  -0.302  28.8435  24.9865  50.9741
 PUJ  C39  C   CR16   0  -0.351  26.7834  26.7422  52.3175
 PUJ  C40  C   CR66   0  -0.214  25.7040  27.4777  52.7938
 PUJ  H1   H   HCR6   0   0.269  23.8834  31.4369  51.4269
 PUJ  H2   H   HCR6   0   0.260  20.9159  28.4452  53.9656
 PUJ  H3   H   H      0   0.280  19.9955  32.8933  52.9419
 PUJ  H4   H   H      0   0.284  19.2060  32.4979  51.3934
 PUJ  H5   H   H      0   0.147  20.3000  34.4768  50.3501
 PUJ  H6   H   H      0   0.264  22.5511  33.4230  50.1717
 PUJ  H7   H   H      0   0.262  22.7886  33.6671  51.9214
 PUJ  H8   H   HCR6   0   0.271  19.9878  30.3684  52.8606
 PUJ  H10  H   HNH1   0   0.415  20.0487  22.7387  55.2932
 PUJ  H11  H   HCH3   0   0.275  26.2330  30.0410  54.8002
 PUJ  H12  H   HCH3   0   0.223  27.6402  30.0656  53.7360
 PUJ  H13  H   HCH3   0   0.238  26.4466  31.3599  53.6478
 PUJ  H14  H   HCH3   0   0.236  25.7148  29.2088  50.0041
 PUJ  H15  H   HCH3   0   0.287  26.1664  30.8164  50.5746
 PUJ  H16  H   HCH3   0   0.219  27.3190  29.4952  50.6802
 PUJ  H17  H   HCR6   0   0.277  21.5831  25.8525  52.8770
 PUJ  H18  H   HCH2   0   0.243  18.1348  22.4577  53.0472
 PUJ  H19  H   HCH2   0   0.260  19.2695  21.1970  53.5028
 PUJ  H20  H   HCH2   0   0.195  16.9957  22.3268  55.2135
 PUJ  H21  H   HCH2   0   0.251  18.1788  21.1709  55.8253
 PUJ  H22  H   HCH2   0   0.198  17.5996  18.8685  55.4494
 PUJ  H23  H   HCH2   0   0.236  18.4097  19.1980  53.9202
 PUJ  H24  H   HCH2   0   0.232  15.5203  18.2558  54.2374
 PUJ  H25  H   HCH2   0   0.233  16.8932  17.2121  53.8843
 PUJ  H26  H   HCH2   0   0.184  17.0814  17.0336  51.1995
 PUJ  H27  H   HCH2   0   0.255  18.2648  18.0807  51.9767
 PUJ  H28  H   HCH2   0   0.235  16.3359  18.9768  49.7882
 PUJ  H29  H   HCH2   0   0.211  18.0152  18.5385  49.5635
 PUJ  H30  H   HCH2   0   0.256  18.7149  20.3745  51.1064
 PUJ  H31  H   HCH2   0   0.240  17.0433  20.8380  51.3293
 PUJ  H32  H   HCH2   0   0.179  16.8613  21.3208  48.8687
 PUJ  H33  H   HCH2   0   0.210  18.5469  20.8903  48.6731
 PUJ  H34  H   HCH2   0   0.177  19.1882  22.7159  50.2675
 PUJ  H35  H   HCH2   0   0.214  17.5049  23.1478  50.4459
 PUJ  H36  H   HCH3   0   0.248  18.6165  24.6554  48.7992
 PUJ  H37  H   HCH3   0   0.214  19.0738  23.2693  47.8133
 PUJ  H38  H   HCH3   0   0.215  17.3765  23.6984  47.9945
 PUJ  H39  H   HCR6   0   0.241  20.0120  24.5353  56.6600
 PUJ  H40  H   HCR6   0   0.268  21.5681  26.0264  57.8575
 PUJ  H42  H   HCR6   0   0.295  24.0103  24.9183  54.2372
 PUJ  H43  H   HCR6   0   0.264  25.8741  23.6601  53.3974
 PUJ  H44  H   H      0   0.276  27.0685  22.8317  51.3268
 PUJ  H45  H   H      0   0.295  28.2536  22.5786  52.6314
 PUJ  H46  H   H      0   0.232  28.9572  23.0967  49.7707
 PUJ  H47  H   H      0   0.273  29.7139  25.5864  51.2500
 PUJ  H48  H   H      0   0.249  28.3422  25.4569  50.1218
 PUJ  H49  H   HCR6   0   0.281  27.5778  27.2470  51.7775
 PUJ  C3   C   CH3    0  -0.935  26.5726  30.2854  53.7938
 PUJ  C1   C   CH3    0  -0.953  26.2618  29.7484  50.7781
 PUJ  F1   F   F      0  -0.249  20.7600  35.2021  52.1644

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    1.522  0.020  1.522
 PUJ  C25  C26  single    1.523  0.020  1.523
 PUJ  C25  C24  single    1.522  0.020  1.522
 PUJ  C24  C23  single    1.524  0.020  1.524
 PUJ  C23  C22  single    1.517  0.020  1.517
 PUJ  C22  O3   single    1.412  0.020  1.412
 PUJ  C1   SI1  single    1.877  0.020  1.877
 PUJ  O3   C21  single    1.405  0.020  1.405
 PUJ  C38  C37  single    1.532  0.020  1.532
 PUJ  C38  N3   single    1.456  0.020  1.456
 PUJ  C37  F2   single    1.383  0.020  1.383
 PUJ  C37  C36  single    1.530  0.020  1.530
 PUJ  C9   C8   single    1.531  0.020  1.531
 PUJ  C9   N1   single    1.459  0.020  1.459
 PUJ  SI1  C3   single    1.879  0.020  1.879
 PUJ  SI1  C40  single    1.873  0.020  1.873
 PUJ  SI1  C4   single    1.872  0.020  1.872
 PUJ  C21  C20  single    1.514  0.020  1.514
 PUJ  O1   C17  double    1.222  0.020  1.222
 PUJ  C39  C40  double    1.390  0.020  1.390
 PUJ  C39  C35  single    1.402  0.020  1.402
 PUJ  C5   C4   aromatic  1.390  0.020  1.390
 PUJ  C5   C6   aromatic  1.400  0.020  1.400
 PUJ  N3   C35  double    1.362  0.020  1.362
 PUJ  N3   C36  single    1.456  0.020  1.456
 PUJ  C8   F1   single    1.378  0.020  1.378
 PUJ  C8   C7   single    1.531  0.020  1.531
 PUJ  C40  C32  single    1.402  0.020  1.402
 PUJ  C4   C12  aromatic  1.401  0.020  1.401
 PUJ  N1   C6   single    1.367  0.020  1.367
 PUJ  N1   C7   single    1.460  0.020  1.460
 PUJ  C35  C34  single    1.398  0.020  1.398
 PUJ  C6   C10  aromatic  1.398  0.020  1.398
 PUJ  C20  O2   single    1.409  0.020  1.409
 PUJ  O2   C19  single    1.403  0.020  1.403
 PUJ  C18  N2   single    1.444  0.020  1.444
 PUJ  C18  C19  single    1.527  0.020  1.527
 PUJ  C17  N2   single    1.342  0.020  1.342
 PUJ  C17  C16  single    1.499  0.020  1.499
 PUJ  C32  C13  double    1.522  0.020  1.522
 PUJ  C32  C33  single    1.395  0.020  1.395
 PUJ  C12  C13  single    1.521  0.020  1.521
 PUJ  C12  C11  aromatic  1.395  0.020  1.395
 PUJ  C34  C33  double    1.382  0.020  1.382
 PUJ  C15  C16  aromatic  1.391  0.020  1.391
 PUJ  C15  C14  aromatic  1.380  0.020  1.380
 PUJ  C10  C11  aromatic  1.382  0.020  1.382
 PUJ  C13  C14  single    1.504  0.020  1.504
 PUJ  C16  C28  aromatic  1.401  0.020  1.401
 PUJ  C14  C30  aromatic  1.376  0.020  1.376
 PUJ  C28  C29  aromatic  1.385  0.020  1.385
 PUJ  C30  C29  aromatic  1.386  0.020  1.386
 PUJ  C30  C31  single    1.471  0.020  1.471
 PUJ  O4   C31  deloc     1.336  0.020  1.336
 PUJ  C31  O5   deloc     1.201  0.020  1.201
 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  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  120.22  3.000
 PUJ  C12  C4   C5   119.99  3.000
 PUJ  SI1  C4   C5   119.79  3.000
 PUJ  C30  C14  C15  120.93  3.000
 PUJ  C30  C14  C13  109.44  3.000
 PUJ  C15  C14  C13  129.62  3.000
 PUJ  H1   C5   C6   118.82  3.000
 PUJ  H1   C5   C4   119.50  3.000
 PUJ  C6   C5   C4   121.68  3.000
 PUJ  N1   C6   C10  120.76  3.000
 PUJ  C10  C6   C5   117.94  3.000
 PUJ  N1   C6   C5   121.29  3.000
 PUJ  H2   C11  C12  121.02  3.000
 PUJ  H2   C11  C10  117.16  3.000
 PUJ  C12  C11  C10  121.82  3.000
 PUJ  H4   C7   H3   109.20  3.000
 PUJ  H4   C7   N1   115.22  3.000
 PUJ  H3   C7   N1   113.68  3.000
 PUJ  H4   C7   C8   116.94  3.000
 PUJ  H3   C7   C8   112.61  3.000
 PUJ  N1   C7   C8    88.02  3.000
 PUJ  H5   C8   F1   108.35  3.000
 PUJ  H5   C8   C9   114.84  3.000
 PUJ  F1   C8   C9   114.95  3.000
 PUJ  H5   C8   C7   114.84  3.000
 PUJ  F1   C8   C7   114.83  3.000
 PUJ  C9   C8   C7    88.16  3.000
 PUJ  H7   C9   H6   109.21  3.000
 PUJ  H7   C9   N1   113.64  3.000
 PUJ  H6   C9   N1   115.16  3.000
 PUJ  H7   C9   C8   112.59  3.000
 PUJ  H6   C9   C8   117.04  3.000
 PUJ  N1   C9   C8    88.03  3.000
 PUJ  H8   C10  C11  119.20  3.000
 PUJ  H8   C10  C6   120.38  3.000
 PUJ  C11  C10  C6   120.42  3.000
 PUJ  C13  C12  C11  120.24  3.000
 PUJ  C11  C12  C4   118.13  3.000
 PUJ  C13  C12  C4   121.38  3.000
 PUJ  C32  C13  C12  117.31  3.000
 PUJ  C12  C13  C14  112.16  3.000
 PUJ  C32  C13  C14  111.43  3.000
 PUJ  C9   N1   C7    93.70  3.000
 PUJ  C7   N1   C6   125.05  3.000
 PUJ  C9   N1   C6   125.30  3.000
 PUJ  H10  N2   C18  116.68  3.000
 PUJ  H10  N2   C17  118.56  3.000
 PUJ  C18  N2   C17  124.05  3.000
 PUJ  C38  N3   C36   93.90  3.000
 PUJ  C36  N3   C35  126.70  3.000
 PUJ  C38  N3   C35  127.48  3.000
 PUJ  C40  SI1  C1   110.81  3.000
 PUJ  C40  SI1  C3   111.66  3.000
 PUJ  C1   SI1  C3   110.09  3.000
 PUJ  C40  SI1  C4   101.98  3.000
 PUJ  C3   SI1  C4   111.22  3.000
 PUJ  C1   SI1  C4   110.85  3.000
 PUJ  H17  C15  C16  120.71  3.000
 PUJ  H17  C15  C14  121.23  3.000
 PUJ  C16  C15  C14  118.04  3.000
 PUJ  C28  C16  C17  122.17  3.000
 PUJ  C28  C16  C15  120.71  3.000
 PUJ  C17  C16  C15  117.10  3.000
 PUJ  O1   C17  C16  120.34  3.000
 PUJ  C16  C17  N2   115.33  3.000
 PUJ  O1   C17  N2   124.32  3.000
 PUJ  H19  C18  H18  107.24  3.000
 PUJ  H19  C18  C19  110.82  3.000
 PUJ  H18  C18  C19  109.87  3.000
 PUJ  H19  C18  N2   109.71  3.000
 PUJ  H18  C18  N2   108.88  3.000
 PUJ  C19  C18  N2   110.25  3.000
 PUJ  H21  C19  H20  107.17  3.000
 PUJ  H21  C19  O2   111.24  3.000
 PUJ  H20  C19  O2   107.43  3.000
 PUJ  H21  C19  C18  109.95  3.000
 PUJ  H20  C19  C18  109.02  3.000
 PUJ  O2   C19  C18  111.85  3.000
 PUJ  C20  O2   C19  114.52  3.000
 PUJ  H23  C20  H22  106.62  3.000
 PUJ  H23  C20  C21  110.24  3.000
 PUJ  H22  C20  C21  108.44  3.000
 PUJ  H23  C20  O2   111.71  3.000
 PUJ  H22  C20  O2   110.85  3.000
 PUJ  C21  C20  O2   108.92  3.000
 PUJ  H25  C21  H24  106.90  3.000
 PUJ  H25  C21  O3   111.96  3.000
 PUJ  H24  C21  O3   106.87  3.000
 PUJ  H25  C21  C20  108.29  3.000
 PUJ  H24  C21  C20  109.28  3.000
 PUJ  O3   C21  C20  113.32  3.000
 PUJ  C22  O3   C21  115.34  3.000
 PUJ  H27  C22  H26  106.60  3.000
 PUJ  H27  C22  C23  108.86  3.000
 PUJ  H26  C22  C23  110.44  3.000
 PUJ  H27  C22  O3   111.44  3.000
 PUJ  H26  C22  O3   109.89  3.000
 PUJ  C23  C22  O3   109.58  3.000
 PUJ  H29  C23  H28  106.16  3.000
 PUJ  H29  C23  C24  109.60  3.000
 PUJ  H28  C23  C24  110.18  3.000
 PUJ  H29  C23  C22  107.68  3.000
 PUJ  H28  C23  C22  109.86  3.000
 PUJ  C24  C23  C22  113.09  3.000
 PUJ  H31  C24  H30  106.01  3.000
 PUJ  H31  C24  C25  109.24  3.000
 PUJ  H30  C24  C25  109.19  3.000
 PUJ  H31  C24  C23  109.70  3.000
 PUJ  H30  C24  C23  108.82  3.000
 PUJ  C25  C24  C23  113.60  3.000
 PUJ  H33  C25  H32  106.05  3.000
 PUJ  H33  C25  C26  109.41  3.000
 PUJ  H32  C25  C26  109.29  3.000
 PUJ  H33  C25  C24  109.54  3.000
 PUJ  H32  C25  C24  109.62  3.000
 PUJ  C26  C25  C24  112.71  3.000
 PUJ  H35  C26  H34  105.90  3.000
 PUJ  H35  C26  C27  109.54  3.000
 PUJ  H34  C26  C27  109.75  3.000
 PUJ  H35  C26  C25  109.21  3.000
 PUJ  H34  C26  C25  109.20  3.000
 PUJ  C27  C26  C25  112.99  3.000
 PUJ  H38  C27  H37  107.46  3.000
 PUJ  H38  C27  H36  107.60  3.000
 PUJ  H37  C27  H36  107.65  3.000
 PUJ  H38  C27  C26  111.12  3.000
 PUJ  H37  C27  C26  111.18  3.000
 PUJ  H36  C27  C26  111.63  3.000
 PUJ  H39  C28  C29  118.95  3.000
 PUJ  H39  C28  C16  120.25  3.000
 PUJ  C29  C28  C16  120.78  3.000
 PUJ  H40  C29  C30  121.49  3.000
 PUJ  H40  C29  C28  120.98  3.000
 PUJ  C30  C29  C28  117.52  3.000
 PUJ  C31  C30  C29  129.89  3.000
 PUJ  C31  C30  C14  108.12  3.000
 PUJ  C29  C30  C14  121.99  3.000
 PUJ  O5   C31  O4   122.74  3.000
 PUJ  O5   C31  C30  129.29  3.000
 PUJ  O4   C31  C30  107.98  3.000
 PUJ  C40  C32  C33  118.05  3.000
 PUJ  C33  C32  C13  120.10  3.000
 PUJ  C40  C32  C13  121.58  3.000
 PUJ  H42  C33  C34  117.05  3.000
 PUJ  H42  C33  C32  121.01  3.000
 PUJ  C34  C33  C32  121.94  3.000
 PUJ  H43  C34  C35  120.42  3.000
 PUJ  H43  C34  C33  119.13  3.000
 PUJ  C35  C34  C33  120.45  3.000
 PUJ  C39  C35  C34  117.84  3.000
 PUJ  C34  C35  N3   120.65  3.000
 PUJ  C39  C35  N3   121.49  3.000
 PUJ  H45  C36  H44  108.98  3.000
 PUJ  H45  C36  C37  115.81  3.000
 PUJ  H44  C36  C37  113.30  3.000
 PUJ  H45  C36  N3   115.40  3.000
 PUJ  H44  C36  N3   113.87  3.000
 PUJ  C37  C36  N3    88.44  3.000
 PUJ  H46  C37  C38  116.74  3.000
 PUJ  H46  C37  F2   108.24  3.000
 PUJ  C38  C37  F2   113.24  3.000
 PUJ  H46  C37  C36  116.71  3.000
 PUJ  F2   C37  C36  112.93  3.000
 PUJ  C38  C37  C36   88.04  3.000
 PUJ  H48  C38  H47  108.99  3.000
 PUJ  H48  C38  C37  113.32  3.000
 PUJ  H47  C38  C37  115.82  3.000
 PUJ  H48  C38  N3   113.85  3.000
 PUJ  H47  C38  N3   115.43  3.000
 PUJ  C37  C38  N3    88.37  3.000
 PUJ  H49  C39  C40  119.52  3.000
 PUJ  H49  C39  C35  118.79  3.000
 PUJ  C40  C39  C35  121.69  3.000
 PUJ  C39  C40  C32  120.01  3.000
 PUJ  C32  C40  SI1  119.92  3.000
 PUJ  C39  C40  SI1  120.06  3.000
 PUJ  H13  C3   H12  107.70  3.000
 PUJ  H13  C3   H11  107.96  3.000
 PUJ  H12  C3   H11  107.98  3.000
 PUJ  H13  C3   SI1  110.62  3.000
 PUJ  H12  C3   SI1  110.87  3.000
 PUJ  H11  C3   SI1  111.58  3.000
 PUJ  H16  C1   H15  107.15  3.000
 PUJ  H16  C1   H14  107.90  3.000
 PUJ  H15  C1   H14  107.94  3.000
 PUJ  H16  C1   SI1  111.14  3.000
 PUJ  H15  C1   SI1  111.19  3.000
 PUJ  H14  C1   SI1  111.34  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  C18  N2   C17  O1      0.00   0.0  0
 PUJ  Var_01    C40  C32  C13  C14   172.40   0.0  0
 PUJ  Var_02    C35  C39  C40  SI1  -179.56   0.0  0
 PUJ  Var_03    C38  N3   C35  C34   156.71   0.0  2
 PUJ  Var_04    C9   N1   C6   C5    -27.29  30.0  3
 PUJ  Var_05    C8   C9   N1   C6   -149.85  30.0  1
 PUJ  Var_06    C8   C7   N1   C6    150.00  30.0  1
 PUJ  Var_07    C15  C14  C13  C12    66.08  30.0  2
 PUJ  Var_08    C37  C38  N3   C35  -152.49  30.0  1
 PUJ  Var_09    C37  C36  N3   C35   152.93  30.0  1
 PUJ  Var_10    C1   SI1  C4   C5    -38.45  30.0  1
 PUJ  Var_11    C39  C40  SI1  C3    -84.99  30.0  1
 PUJ  Var_12    O4   C31  C30  C14    -0.32  30.0  2
 PUJ  Var_13    C15  C16  C17  N2    144.81  30.0  2
 PUJ  Var_14    H14  C1   SI1  C4    -55.90  30.0  3
 PUJ  Var_15    H11  C3   SI1  C4     57.93  30.0  3
 PUJ  Var_16    O2   C19  C18  N2   -177.34  30.0  3
 PUJ  Var_17    C19  C18  N2   C17  -131.31  30.0  1
 PUJ  Var_18    C21  C20  O2   C19  -176.21  30.0  1
 PUJ  Var_19    O3   C21  C20  O2     62.84  30.0  1
 PUJ  Var_20    C23  C22  O3   C21  -151.82  30.0  1
 PUJ  Var_21    C24  C23  C22  O3     65.45  30.0  1
 PUJ  Var_22    C25  C24  C23  C22   178.00  30.0  1
 PUJ  Var_23    C26  C25  C24  C23   179.00  30.0  2
 PUJ  Var_24    C27  C26  C25  C24   179.55  30.0  3
 PUJ  Var_25    H36  C27  C26  C25   179.78  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-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

