# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 17:44:33 2020
#   Inital geometry file: a 188 line input string
#   Ligand name: methyl 4-(azepan-1-yl)-3-[[4-[4-(1-methylpiperidin-4-yl)butyl]phenyl]sulfonylamino]benzoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)c1ccc(N2CCCCCC2)c(N[S](=O)(=O)c3ccc(CCCCC4CCN(C)CC4)cc3)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
 F65  F65  'methyl 4-(azepan-1-yl)-3-[[4-[4-(1-methylpiperidin-4-yl)butyl]phenyl]sulfonylamino]benzoate'  ligand  81  38  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_F65
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
 F65  C4   C  CR16  0  -0.276  -4.1589  -2.4883  -1.7570
 F65  C14  C  CR6   0  -0.234  -1.2637   0.5249   1.7740
 F65  C5   C  CR16  0  -0.303  -4.1679  -1.1379  -2.0558
 F65  C6   C  CR6   0   0.288  -4.0511  -0.1616  -1.0655
 F65  C11  C  CH2   0  -0.432  -2.8968   3.2252  -0.4210
 F65  C7   C  CH2   0  -0.294  -4.9017   1.5709  -2.5040
 F65  C8   C  CH2   0  -0.474  -5.0096   3.0682  -2.7704
 F65  C9   C  CH2   0  -0.431  -5.0891   3.9750  -1.5451
 F65  C10  C  CH2   0  -0.429  -3.7038   4.3608  -1.0371
 F65  C12  C  CH2   0  -0.331  -2.8087   1.9306  -1.2238
 F65  C13  C  CR6   0   0.301  -3.9642  -0.5977   0.2745
 F65  N1   N  NT    0  -0.512  -4.0851   1.2141  -1.3495
 F65  N2   N  NC1   0  -0.833  -3.9642   0.3689   1.2962
 F65  C3   C  CR6   0  -0.094  -4.0559  -2.9052  -0.4349
 F65  N3   N  NT    0  -0.407  10.1924  -0.1770  -0.8870
 F65  O2   O  O     0  -0.449  -3.9499  -4.7177   1.1004
 F65  C2   C  C     0   0.598  -4.0523  -4.3338  -0.0408
 F65  O1   O  O2    0  -0.458  -4.1727  -5.1482  -1.0768
 F65  C1   C  CH3   0  -0.422  -4.1713  -6.5517  -0.8186
 F65  C30  C  CR16  0  -0.304  -3.9853  -1.9504   0.5741
 F65  S    S  S     0   1.366  -2.8536   0.4158   2.5306
 F65  O4   O  OS    0  -0.639  -2.9244  -0.8528   3.2331
 F65  O3   O  OS    0  -0.647  -3.1354   1.6530   3.2368
 F65  C15  C  CR16  0  -0.220  -0.6465   1.7622   1.6517
 F65  C16  C  CR16  0  -0.303   0.5546   1.8500   0.9677
 F65  C17  C  CR6   0   0.156   1.1450   0.7235   0.3987
 F65  C28  C  CR16  0  -0.300   0.5196  -0.5115   0.5641
 F65  C29  C  CR16  0  -0.202  -0.6764  -0.6229   1.2520
 F65  C18  C  CH2   0  -0.510   2.4413   0.8299  -0.3477
 F65  C19  C  CH2   0  -0.411   3.6608   0.6129   0.5505
 F65  C20  C  CH2   0  -0.427   4.9649   0.7243  -0.2289
 F65  C21  C  CH2   0  -0.403   6.1999   0.5260   0.6409
 F65  C22  C  CH1   0  -0.234   7.5240   0.7153  -0.0952
 F65  C23  C  CH2   0  -0.428   7.7561  -0.3221  -1.1910
 F65  C24  C  CH2   0  -0.271   9.1118  -0.1335  -1.8534
 F65  C26  C  CH2   0  -0.276  10.0284   0.8396   0.1350
 F65  C27  C  CH2   0  -0.420   8.7069   0.6809   0.8689
 F65  H1   H  HCR6  0   0.266  -4.2260  -3.2018  -2.5658
 F65  H2   H  HCR6  0   0.270  -4.2490  -0.8440  -3.0923
 F65  H3   H  HCH2  0   0.237  -1.8752   3.5788  -0.2578
 F65  H4   H  HCH2  0   0.198  -3.2923   3.0121   0.5771
 F65  H5   H  HCH2  0   0.241  -5.8993   1.1629  -2.3248
 F65  H6   H  HCH2  0   0.222  -4.5328   1.1120  -3.4306
 F65  H7   H  HCH2  0   0.226  -4.1683   3.3941  -3.3889
 F65  H8   H  HCH2  0   0.249  -5.8946   3.1981  -3.3974
 F65  H9   H  HCH2  0   0.232  -5.6184   4.8898  -1.8216
 F65  H10  H  HCH2  0   0.220  -5.6798   3.5088  -0.7504
 F65  H11  H  HCH2  0   0.231  -3.7897   5.1579  -0.2943
 F65  H12  H  HCH2  0   0.215  -3.1417   4.7858  -1.8749
 F65  H13  H  HCH2  0   0.247  -2.3935   2.1308  -2.2200
 F65  H14  H  HCH2  0   0.256  -2.0874   1.2699  -0.7392
 F65  H15  H  HNC1  0   0.418  -4.2568   1.2891   0.9793
 F65  H17  H  HCH3  0   0.241  -4.9953  -6.8379  -0.1656
 F65  H18  H  HCH3  0   0.253  -4.2938  -7.0314  -1.7851
 F65  H19  H  HCH3  0   0.241  -3.2303  -6.8719  -0.3721
 F65  H20  H  HCR6  0   0.282  -3.9751  -2.2715   1.6052
 F65  H21  H  HCR6  0   0.289  -1.0964   2.6528   2.0678
 F65  H22  H  HCR6  0   0.263   1.0311   2.8169   0.8628
 F65  H23  H  HCR6  0   0.264   0.9702  -1.4021   0.1439
 F65  H24  H  HCR6  0   0.283  -1.1343  -1.5946   1.3744
 F65  H25  H  HCH2  0   0.246   2.4568   0.0950  -1.1573
 F65  H26  H  HCH2  0   0.245   2.5121   1.8149  -0.8166
 F65  H27  H  HCH2  0   0.224   3.6494   1.3459   1.3636
 F65  H28  H  HCH2  0   0.224   3.5962  -0.3725   1.0232
 F65  H29  H  HCH2  0   0.220   4.9525  -0.0088  -1.0410
 F65  H30  H  HCH2  0   0.212   5.0144   1.7081  -0.7092
 F65  H31  H  HCH2  0   0.215   6.1616   1.2340   1.4768
 F65  H32  H  HCH2  0   0.206   6.1782  -0.4744   1.0898
 F65  H33  H  HCH1  0   0.204   7.5138   1.7064  -0.5712
 F65  H34  H  HCH2  0   0.209   7.6989  -1.3273  -0.7585
 F65  H35  H  HCH2  0   0.232   6.9825  -0.2628  -1.9598
 F65  H36  H  HCH2  0   0.178   9.1110   0.8212  -2.4128
 F65  H37  H  HCH2  0   0.229   9.2742  -0.9235  -2.5915
 F65  H38  H  HCH3  0   0.187  11.6188   0.8917  -2.0612
 F65  H39  H  HCH3  0   0.229  12.2809  -0.1608  -0.8003
 F65  H40  H  HCH3  0   0.229  11.6026  -0.8663  -2.2670
 F65  H41  H  HCH2  0   0.229  10.8595   0.7606   0.8407
 F65  H42  H  HCH2  0   0.178  10.0793   1.8562  -0.2982
 F65  H43  H  HCH2  0   0.226   8.6110   1.4772   1.6119
 F65  H44  H  HCH2  0   0.210   8.7057  -0.2672   1.4182
 F65  C25  C  CH3   0  -0.516  11.4788  -0.0665  -1.5345

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
 F65  C25  N3   single    1.444  0.020  1.444
 F65  C26  N3   single    1.451  0.020  1.451
 F65  C26  C27  single    1.520  0.020  1.520
 F65  C24  N3   single    1.450  0.020  1.450
 F65  C24  C23  single    1.521  0.020  1.521
 F65  C22  C27  single    1.526  0.020  1.526
 F65  C22  C23  single    1.527  0.020  1.527
 F65  C22  C21  single    1.527  0.020  1.527
 F65  C20  C21  single    1.523  0.020  1.523
 F65  C20  C19  single    1.523  0.020  1.523
 F65  C19  C18  single    1.530  0.020  1.530
 F65  C18  C17  single    1.500  0.020  1.500
 F65  C17  C16  aromatic  1.393  0.020  1.393
 F65  C17  C28  aromatic  1.394  0.020  1.394
 F65  C16  C15  aromatic  1.385  0.020  1.385
 F65  C28  C29  aromatic  1.384  0.020  1.384
 F65  O3   S    double    1.452  0.020  1.452
 F65  C15  C14  aromatic  1.388  0.020  1.388
 F65  C29  C14  aromatic  1.391  0.020  1.391
 F65  C14  S    single    1.764  0.020  1.764
 F65  S    O4   double    1.452  0.020  1.452
 F65  S    N2   single    1.661  0.020  1.661
 F65  N2   C13  single    1.406  0.020  1.406
 F65  C13  C30  aromatic  1.386  0.020  1.386
 F65  C13  C6   aromatic  1.412  0.020  1.412
 F65  C30  C3   aromatic  1.391  0.020  1.391
 F65  O1   C1   single    1.427  0.020  1.427
 F65  O1   C2   single    1.323  0.020  1.323
 F65  C12  N1   single    1.469  0.020  1.469
 F65  C12  C11  single    1.526  0.020  1.526
 F65  N1   C6   single    1.405  0.020  1.405
 F65  N1   C7   single    1.458  0.020  1.458
 F65  C6   C5   aromatic  1.396  0.020  1.396
 F65  C3   C2   single    1.482  0.020  1.482
 F65  C3   C4   aromatic  1.390  0.020  1.390
 F65  C2   O2   double    1.208  0.020  1.208
 F65  C11  C10  single    1.523  0.020  1.523
 F65  C7   C8   single    1.525  0.020  1.525
 F65  C5   C4   aromatic  1.383  0.020  1.383
 F65  C10  C9   single    1.525  0.020  1.525
 F65  C8   C9   single    1.526  0.020  1.526
 F65  C4   H1   single    0.930  0.020  1.080
 F65  C5   H2   single    0.930  0.020  1.080
 F65  C11  H3   single    0.970  0.020  1.090
 F65  C11  H4   single    0.970  0.020  1.090
 F65  C7   H5   single    0.970  0.020  1.090
 F65  C7   H6   single    0.970  0.020  1.090
 F65  C8   H7   single    0.970  0.020  1.090
 F65  C8   H8   single    0.970  0.020  1.090
 F65  C9   H9   single    0.970  0.020  1.090
 F65  C9   H10  single    0.970  0.020  1.090
 F65  C10  H11  single    0.970  0.020  1.090
 F65  C10  H12  single    0.970  0.020  1.090
 F65  C12  H13  single    0.970  0.020  1.090
 F65  C12  H14  single    0.970  0.020  1.090
 F65  N2   H15  single    0.890  0.020  1.040
 F65  C1   H17  single    0.970  0.020  1.090
 F65  C1   H18  single    0.970  0.020  1.090
 F65  C1   H19  single    0.970  0.020  1.090
 F65  C30  H20  single    0.930  0.020  1.080
 F65  C15  H21  single    0.930  0.020  1.080
 F65  C16  H22  single    0.930  0.020  1.080
 F65  C28  H23  single    0.930  0.020  1.080
 F65  C29  H24  single    0.930  0.020  1.080
 F65  C18  H25  single    0.970  0.020  1.090
 F65  C18  H26  single    0.970  0.020  1.090
 F65  C19  H27  single    0.970  0.020  1.090
 F65  C19  H28  single    0.970  0.020  1.090
 F65  C20  H29  single    0.970  0.020  1.090
 F65  C20  H30  single    0.970  0.020  1.090
 F65  C21  H31  single    0.970  0.020  1.090
 F65  C21  H32  single    0.970  0.020  1.090
 F65  C22  H33  single    0.970  0.020  1.090
 F65  C23  H34  single    0.970  0.020  1.090
 F65  C23  H35  single    0.970  0.020  1.090
 F65  C24  H36  single    0.970  0.020  1.090
 F65  C24  H37  single    0.970  0.020  1.090
 F65  C25  H38  single    0.970  0.020  1.090
 F65  C25  H39  single    0.970  0.020  1.090
 F65  C25  H40  single    0.970  0.020  1.090
 F65  C26  H41  single    0.970  0.020  1.090
 F65  C26  H42  single    0.970  0.020  1.090
 F65  C27  H43  single    0.970  0.020  1.090
 F65  C27  H44  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
 F65  H1   C4   C3   121.23  3.000
 F65  H1   C4   C5   118.86  3.000
 F65  C3   C4   C5   119.92  3.000
 F65  C29  C14  C15  120.98  3.000
 F65  C29  C14  S    119.37  3.000
 F65  C15  C14  S    119.58  3.000
 F65  H2   C5   C6   119.79  3.000
 F65  H2   C5   C4   118.25  3.000
 F65  C6   C5   C4   121.95  3.000
 F65  N1   C6   C13  119.72  3.000
 F65  N1   C6   C5   122.64  3.000
 F65  C13  C6   C5   117.56  3.000
 F65  H4   C11  H3   105.34  3.000
 F65  H4   C11  C12  109.60  3.000
 F65  H3   C11  C12  107.40  3.000
 F65  H4   C11  C10  108.81  3.000
 F65  H3   C11  C10  108.32  3.000
 F65  C12  C11  C10  116.76  3.000
 F65  H6   C7   H5   106.81  3.000
 F65  H6   C7   N1   112.19  3.000
 F65  H5   C7   N1   106.86  3.000
 F65  H6   C7   C8   106.67  3.000
 F65  H5   C7   C8   109.32  3.000
 F65  N1   C7   C8   114.72  3.000
 F65  H8   C8   H7   105.26  3.000
 F65  H8   C8   C9   110.36  3.000
 F65  H7   C8   C9   108.48  3.000
 F65  H8   C8   C7   105.93  3.000
 F65  H7   C8   C7   109.69  3.000
 F65  C9   C8   C7   116.54  3.000
 F65  H10  C9   H9   106.20  3.000
 F65  H10  C9   C10  110.86  3.000
 F65  H9   C9   C10  108.21  3.000
 F65  H10  C9   C8   110.98  3.000
 F65  H9   C9   C8   108.63  3.000
 F65  C10  C9   C8   111.74  3.000
 F65  H12  C10  H11  106.10  3.000
 F65  H12  C10  C9   108.04  3.000
 F65  H11  C10  C9   109.85  3.000
 F65  H12  C10  C11  109.08  3.000
 F65  H11  C10  C11  108.09  3.000
 F65  C9   C10  C11  115.30  3.000
 F65  H14  C12  H13  105.27  3.000
 F65  H14  C12  N1   108.47  3.000
 F65  H13  C12  N1   109.87  3.000
 F65  H14  C12  C11  108.55  3.000
 F65  H13  C12  C11  110.16  3.000
 F65  N1   C12  C11  114.12  3.000
 F65  C30  C13  N2   120.92  3.000
 F65  C30  C13  C6   120.38  3.000
 F65  N2   C13  C6   118.50  3.000
 F65  C12  N1   C7   115.78  3.000
 F65  C7   N1   C6   114.40  3.000
 F65  C12  N1   C6   116.05  3.000
 F65  H15  N2   S    113.50  3.000
 F65  H15  N2   C13  113.31  3.000
 F65  S    N2   C13  124.00  3.000
 F65  C30  C3   C2   117.94  3.000
 F65  C2   C3   C4   122.84  3.000
 F65  C30  C3   C4   119.20  3.000
 F65  C26  N3   C25  111.28  3.000
 F65  C26  N3   C24  111.35  3.000
 F65  C25  N3   C24  111.25  3.000
 F65  O1   C2   O2   123.48  3.000
 F65  O2   C2   C3   123.89  3.000
 F65  O1   C2   C3   112.63  3.000
 F65  C1   O1   C2   117.62  3.000
 F65  H19  C1   H18  109.41  3.000
 F65  H19  C1   H17  109.29  3.000
 F65  H18  C1   H17  109.39  3.000
 F65  H19  C1   O1   111.35  3.000
 F65  H18  C1   O1   105.86  3.000
 F65  H17  C1   O1   111.47  3.000
 F65  H20  C30  C3   119.27  3.000
 F65  H20  C30  C13  119.77  3.000
 F65  C3   C30  C13  120.93  3.000
 F65  O3   S    O4   119.98  3.000
 F65  O4   S    N2   107.60  3.000
 F65  O3   S    N2   104.81  3.000
 F65  N2   S    C14  106.59  3.000
 F65  O4   S    C14  107.79  3.000
 F65  O3   S    C14  109.31  3.000
 F65  H21  C15  C16  119.92  3.000
 F65  H21  C15  C14  121.02  3.000
 F65  C16  C15  C14  119.05  3.000
 F65  H22  C16  C17  119.72  3.000
 F65  H22  C16  C15  119.08  3.000
 F65  C17  C16  C15  121.19  3.000
 F65  C18  C17  C28  120.64  3.000
 F65  C28  C17  C16  118.53  3.000
 F65  C18  C17  C16  120.81  3.000
 F65  H23  C28  C29  119.09  3.000
 F65  H23  C28  C17  119.72  3.000
 F65  C29  C28  C17  121.19  3.000
 F65  H24  C29  C28  119.64  3.000
 F65  H24  C29  C14  121.36  3.000
 F65  C28  C29  C14  119.01  3.000
 F65  H26  C18  H25  106.68  3.000
 F65  H26  C18  C19  109.14  3.000
 F65  H25  C18  C19  109.15  3.000
 F65  H26  C18  C17  109.48  3.000
 F65  H25  C18  C17  109.45  3.000
 F65  C19  C18  C17  112.75  3.000
 F65  H28  C19  H27  106.34  3.000
 F65  H28  C19  C20  109.71  3.000
 F65  H27  C19  C20  109.87  3.000
 F65  H28  C19  C18  109.52  3.000
 F65  H27  C19  C18  109.44  3.000
 F65  C20  C19  C18  111.81  3.000
 F65  H30  C20  H29  106.06  3.000
 F65  H30  C20  C21  109.30  3.000
 F65  H29  C20  C21  110.23  3.000
 F65  H30  C20  C19  109.18  3.000
 F65  H29  C20  C19  108.72  3.000
 F65  C21  C20  C19  113.10  3.000
 F65  H32  C21  H31  106.04  3.000
 F65  H32  C21  C22  109.12  3.000
 F65  H31  C21  C22  108.54  3.000
 F65  H32  C21  C20  109.66  3.000
 F65  H31  C21  C20  108.85  3.000
 F65  C22  C21  C20  114.31  3.000
 F65  H33  C22  C27  107.51  3.000
 F65  H33  C22  C23  107.64  3.000
 F65  C27  C22  C23  108.68  3.000
 F65  H33  C22  C21  108.21  3.000
 F65  C23  C22  C21  113.19  3.000
 F65  C27  C22  C21  111.40  3.000
 F65  H35  C23  H34  106.90  3.000
 F65  H35  C23  C24  108.55  3.000
 F65  H34  C23  C24  109.40  3.000
 F65  H35  C23  C22  111.14  3.000
 F65  H34  C23  C22  109.39  3.000
 F65  C24  C23  C22  111.34  3.000
 F65  H37  C24  H36  106.40  3.000
 F65  H37  C24  C23  109.68  3.000
 F65  H36  C24  C23  109.06  3.000
 F65  H37  C24  N3   108.51  3.000
 F65  H36  C24  N3   111.30  3.000
 F65  C23  C24  N3   111.73  3.000
 F65  H42  C26  H41  106.52  3.000
 F65  H42  C26  C27  108.97  3.000
 F65  H41  C26  C27  109.98  3.000
 F65  H42  C26  N3   111.28  3.000
 F65  H41  C26  N3   108.55  3.000
 F65  C27  C26  N3   111.42  3.000
 F65  H44  C27  H43  106.83  3.000
 F65  H44  C27  C26  109.47  3.000
 F65  H43  C27  C26  109.17  3.000
 F65  H44  C27  C22  109.59  3.000
 F65  H43  C27  C22  110.17  3.000
 F65  C26  C27  C22  111.50  3.000
 F65  H40  C25  H39  107.74  3.000
 F65  H40  C25  H38  107.57  3.000
 F65  H39  C25  H38  107.64  3.000
 F65  H40  C25  N3   110.23  3.000
 F65  H39  C25  N3   110.26  3.000
 F65  H38  C25  N3   113.20  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
 F65  CONST_01  C13  C30  C3   C4      0.00   0.0  0
 F65  CONST_02  C13  C6   C5   C4      0.00   0.0  0
 F65  CONST_03  C17  C16  C15  C14     0.00   0.0  0
 F65  CONST_04  C17  C28  C29  C14     0.00   0.0  0
 F65  CONST_05  C30  C13  C6   C5      0.00   0.0  0
 F65  CONST_06  C30  C3   C4   C5      0.00   0.0  0
 F65  CONST_07  C3   C30  C13  C6      0.00   0.0  0
 F65  CONST_08  C3   C4   C5   C6      0.00   0.0  0
 F65  CONST_09  C28  C17  C16  C15     0.00   0.0  0
 F65  CONST_10  C28  C29  C14  C15     0.00   0.0  0
 F65  CONST_11  C29  C28  C17  C16     0.00   0.0  0
 F65  CONST_12  C29  C14  C15  C16     0.00   0.0  0
 F65  CONST_13  N1   C6   C5   C4    180.00   0.0  0
 F65  CONST_14  C30  C13  C6   N1    180.00   0.0  0
 F65  CONST_15  N2   C13  C6   C5    180.00   0.0  0
 F65  CONST_16  C2   C3   C4   C5    180.00   0.0  0
 F65  CONST_17  C2   C3   C30  C13   180.00   0.0  0
 F65  CONST_18  N2   C13  C6   N1      0.00   0.0  0
 F65  CONST_19  C3   C30  C13  N2    180.00   0.0  0
 F65  CONST_20  C16  C15  C14  S     180.00   0.0  0
 F65  CONST_21  C28  C29  C14  S     180.00   0.0  0
 F65  CONST_22  C18  C17  C16  C15   180.00   0.0  0
 F65  CONST_23  C18  C17  C28  C29   180.00   0.0  0
 F65  CONST_24  H20  C30  C3   C4    180.00   0.0  0
 F65  CONST_25  H22  C16  C15  C14   180.00   0.0  0
 F65  CONST_26  H23  C28  C29  C14   180.00   0.0  0
 F65  CONST_27  H1   C4   C5   C6    180.00   0.0  0
 F65  CONST_28  H2   C5   C6   C13   180.00   0.0  0
 F65  CONST_29  H24  C29  C14  C15   180.00   0.0  0
 F65  CONST_30  H21  C15  C16  C17   180.00   0.0  0
 F65  CONST_33  H15  N2   C13  C6      0.00   0.0  0
 F65  Var_01    C22  C27  C26  N3    -56.71  30.0  1
 F65  Var_02    C22  C23  C24  N3     56.35  30.0  1
 F65  Var_03    C26  N3   C24  C23   -58.23  30.0  1
 F65  Var_04    C27  C26  N3   C24    58.28  30.0  1
 F65  Var_05    O1   C2   C3   C4     -0.74  30.0  2
 F65  Var_06    C13  N2   S    C14    57.35  30.0  3
 F65  Var_07    C15  C14  S    N2     98.00  30.0  1
 F65  Var_08    C19  C18  C17  C16    91.05  30.0  1
 F65  Var_09    H38  C25  N3   C24    62.73  30.0  3
 F65  Var_10    C20  C19  C18  C17   179.95  30.0  1
 F65  Var_11    C22  C21  C20  C19  -176.50  30.0  3
 F65  Var_12    C21  C20  C19  C18   179.46  30.0  1
 F65  Var_13    H17  C1   O1   C2     60.31  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
 F65  chir_01  C22  C27  C23  C21  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
 F65  plan-1  C4   0.020
 F65  plan-1  C5   0.020
 F65  plan-1  C6   0.020
 F65  plan-1  C13  0.020
 F65  plan-1  N1   0.020
 F65  plan-1  N2   0.020
 F65  plan-1  C3   0.020
 F65  plan-1  C2   0.020
 F65  plan-1  C30  0.020
 F65  plan-1  H1   0.020
 F65  plan-1  H2   0.020
 F65  plan-1  H20  0.020
 F65  plan-2  C14  0.020
 F65  plan-2  S    0.020
 F65  plan-2  C15  0.020
 F65  plan-2  C16  0.020
 F65  plan-2  C17  0.020
 F65  plan-2  C28  0.020
 F65  plan-2  C29  0.020
 F65  plan-2  C18  0.020
 F65  plan-2  H21  0.020
 F65  plan-2  H22  0.020
 F65  plan-2  H23  0.020
 F65  plan-2  H24  0.020
 F65  plan-3  C13  0.020
 F65  plan-3  N2   0.020
 F65  plan-3  S    0.020
 F65  plan-3  H15  0.020
 F65  plan-4  C3   0.020
 F65  plan-4  O2   0.020
 F65  plan-4  C2   0.020
 F65  plan-4  O1   0.020

