# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jun 11 07:20:13 2020
#   Inital geometry file: a 184 line input string
#   Ligand name: cyclopentyl ~{N}-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methyl-indol-5-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(ccc1Cc2cn(C)c3ccc(NC(=O)OC4CCCC4)cc23)C(=O)N[S](=O)(=O)c5ccccc5C
#
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
 ZLK  ZLK  'cyclopentyl ~{N}-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methyl-indol-5-yl]carbamate'  ligand  74  41  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ZLK
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
 ZLK  C11  C  CR56  0   0.055   3.3554   2.6054  -0.5056
 ZLK  C01  C  CH3   0  -0.440  -1.3103   5.0726   0.2555
 ZLK  C03  C  CR6   0   0.388  -0.6196   3.0353  -0.7492
 ZLK  C04  C  CR6   0   0.072   0.2986   2.3837  -1.5920
 ZLK  C05  C  CH2   0  -0.625   1.4448   3.1388  -2.2136
 ZLK  C06  C  CR5   0   0.028   2.4933   3.5047  -1.2095
 ZLK  C07  C  CR15  0  -0.077   2.8069   4.7567  -0.7597
 ZLK  C09  C  CH3   0  -0.529   4.3977   5.8212   0.8575
 ZLK  C10  C  CR56  0   0.357   4.1593   3.3918   0.3443
 ZLK  C12  C  CR16  0  -0.456   3.5041   1.2142  -0.5239
 ZLK  C13  C  CR6   0   0.360   4.4567   0.6375   0.3005
 ZLK  C15  C  C     0   0.747   4.2883  -1.7092  -0.4797
 ZLK  C18  C  CH1   0  -0.006   4.3128  -4.0711  -0.7824
 ZLK  C19  C  CH2   0  -0.463   5.1273  -5.2228  -0.2184
 ZLK  C20  C  CH2   0  -0.450   4.4433  -5.5731   1.1131
 ZLK  C21  C  CH2   0  -0.448   2.9907  -5.0552   0.9834
 ZLK  C22  C  CH2   0  -0.472   2.8856  -4.4657  -0.4309
 ZLK  C23  C  CR16  0  -0.365   5.2527   1.4437   1.1424
 ZLK  C24  C  CR16  0  -0.301   5.1134   2.8153   1.1779
 ZLK  C25  C  CR16  0  -0.308   0.1355   1.0271  -1.8166
 ZLK  C26  C  CR16  0  -0.304  -0.8808   0.2984  -1.2132
 ZLK  C27  C  CR6   0  -0.025  -1.7700   0.9486  -0.3697
 ZLK  C28  C  CR16  0  -0.406  -1.6478   2.3216  -0.1499
 ZLK  C29  C  C     0   0.580  -2.8990   0.2504   0.2941
 ZLK  C35  C  CR6   0  -0.273  -5.2852  -1.9398   0.0570
 ZLK  C36  C  CR16  0  -0.211  -6.4297  -1.3367   0.5647
 ZLK  C37  C  CR16  0  -0.265  -7.5567  -1.2242  -0.2313
 ZLK  C38  C  CR16  0  -0.216  -7.5236  -1.7093  -1.5292
 ZLK  C39  C  CR16  0  -0.300  -6.3713  -2.3015  -2.0244
 ZLK  C40  C  CR6   0   0.177  -5.2204  -2.4377  -1.2521
 ZLK  C41  C  CH3   0  -0.748  -4.0104  -3.0836  -1.8615
 ZLK  N08  N  NR5   0  -0.524   3.8081   4.7010   0.1692
 ZLK  N14  N  NH1   0  -0.772   4.6750  -0.7464   0.3923
 ZLK  N31  N  NC1   0  -0.843  -2.7389  -1.1063   0.4621
 ZLK  O16  O  O     0  -0.500   3.6600  -1.5327  -1.5012
 ZLK  O17  O  O2    0  -0.493   4.7122  -2.8980  -0.0497
 ZLK  O30  O  O     0  -0.422  -3.9059   0.8141   0.6623
 ZLK  O33  O  OS    0  -0.621  -4.2849  -1.5483   2.4546
 ZLK  O34  O  OS    0  -0.641  -3.3380  -3.4156   1.1023
 ZLK  S32  S  S     0   1.398  -3.9111  -2.0838   1.1623
 ZLK  H1   H  HCH3  0   0.262  -0.9625   6.1023   0.2547
 ZLK  H2   H  HCH3  0   0.231  -2.3394   5.0469  -0.1124
 ZLK  H3   H  HCH3  0   0.231  -1.2923   4.6951   1.2812
 ZLK  H4   H  HCH2  0   0.261   1.8799   2.5138  -2.9982
 ZLK  H5   H  HCH2  0   0.268   1.0811   4.0420  -2.7080
 ZLK  H6   H  HCR5  0   0.281   2.3772   5.7070  -1.0383
 ZLK  H7   H  HCH3  0   0.250   4.2361   5.7505   1.9334
 ZLK  H8   H  HCH3  0   0.251   5.4702   5.8756   0.6699
 ZLK  H9   H  HCH3  0   0.263   3.9406   6.7401   0.5011
 ZLK  H10  H  HCR6  0   0.261   2.8800   0.6086  -1.1610
 ZLK  H11  H  HCH1  0   0.256   4.4758  -3.9124  -1.8498
 ZLK  H12  H  HCH2  0   0.240   5.0501  -6.0560  -0.9200
 ZLK  H13  H  HCH2  0   0.247   6.1878  -4.9860  -0.1199
 ZLK  H14  H  HCH2  0   0.233   4.4805  -6.6455   1.3044
 ZLK  H15  H  HCH2  0   0.233   4.9514  -5.0877   1.9468
 ZLK  H16  H  HCH2  0   0.234   2.2564  -5.8455   1.1392
 ZLK  H17  H  HCH2  0   0.232   2.7887  -4.2881   1.7323
 ZLK  H18  H  HCH2  0   0.250   2.1715  -3.6461  -0.5108
 ZLK  H19  H  HCH2  0   0.240   2.5703  -5.2330  -1.1424
 ZLK  H20  H  HCR6  0   0.263   5.9934   0.9729   1.7782
 ZLK  H21  H  HCR6  0   0.266   5.7335   3.4117   1.8350
 ZLK  H22  H  HCR6  0   0.262   0.8215   0.5202  -2.4844
 ZLK  H23  H  HCR6  0   0.259  -0.9742  -0.7548  -1.4435
 ZLK  H24  H  HCR6  0   0.288  -2.3605   2.8118   0.4993
 ZLK  H25  H  HCR6  0   0.285  -6.4469  -0.9529   1.5742
 ZLK  H26  H  HCR6  0   0.273  -8.4489  -0.7568   0.1617
 ZLK  H27  H  HCR6  0   0.273  -8.3960  -1.6272  -2.1639
 ZLK  H28  H  HCR6  0   0.268  -6.3586  -2.6718  -3.0416
 ZLK  H29  H  HCH3  0   0.251  -3.1474  -2.4167  -1.8648
 ZLK  H30  H  HCH3  0   0.268  -3.7213  -3.9898  -1.3335
 ZLK  H31  H  HCH3  0   0.262  -4.2163  -3.3519  -2.8953
 ZLK  H32  H  HNH1  0   0.409   5.2289  -1.0517   1.1781
 ZLK  H33  H  HNC1  0   0.448  -1.8472  -1.5568   0.2956
 ZLK  O02  O  O2    0  -0.455  -0.4315   4.3533  -0.5859

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
 ZLK  O33  S32  double    1.448  0.020  1.448
 ZLK  C41  C40  single    1.501  0.020  1.501
 ZLK  C40  C39  aromatic  1.393  0.020  1.393
 ZLK  C40  C35  aromatic  1.402  0.020  1.402
 ZLK  C39  C38  aromatic  1.387  0.020  1.387
 ZLK  S32  C35  single    1.769  0.020  1.769
 ZLK  S32  N31  single    1.679  0.020  1.679
 ZLK  S32  O34  double    1.451  0.020  1.451
 ZLK  C35  C36  aromatic  1.390  0.020  1.390
 ZLK  C38  C37  aromatic  1.386  0.020  1.386
 ZLK  N31  C29  single    1.376  0.020  1.376
 ZLK  C36  C37  aromatic  1.384  0.020  1.384
 ZLK  C26  C25  aromatic  1.389  0.020  1.389
 ZLK  C26  C27  aromatic  1.387  0.020  1.387
 ZLK  C29  C27  single    1.484  0.020  1.484
 ZLK  C29  O30  double    1.211  0.020  1.211
 ZLK  C25  C04  aromatic  1.385  0.020  1.385
 ZLK  C27  C28  aromatic  1.396  0.020  1.396
 ZLK  C09  N08  single    1.441  0.020  1.441
 ZLK  C07  N08  aromatic  1.367  0.020  1.367
 ZLK  C07  C06  aromatic  1.367  0.020  1.367
 ZLK  C04  C05  single    1.507  0.020  1.507
 ZLK  C04  C03  aromatic  1.406  0.020  1.406
 ZLK  N08  C10  aromatic  1.367  0.020  1.367
 ZLK  C28  C03  aromatic  1.388  0.020  1.388
 ZLK  C05  C06  single    1.497  0.020  1.497
 ZLK  C06  C11  aromatic  1.431  0.020  1.431
 ZLK  C03  O02  single    1.341  0.020  1.341
 ZLK  C10  C11  aromatic  1.410  0.020  1.410
 ZLK  C10  C24  aromatic  1.392  0.020  1.392
 ZLK  C11  C12  aromatic  1.399  0.020  1.399
 ZLK  O02  C01  single    1.413  0.020  1.413
 ZLK  C24  C23  aromatic  1.379  0.020  1.379
 ZLK  C12  C13  aromatic  1.386  0.020  1.386
 ZLK  C23  C13  aromatic  1.412  0.020  1.412
 ZLK  C13  N14  single    1.404  0.020  1.404
 ZLK  O16  C15  double    1.212  0.020  1.212
 ZLK  N14  C15  single    1.355  0.020  1.355
 ZLK  C15  O17  single    1.333  0.020  1.333
 ZLK  O17  C18  single    1.440  0.020  1.440
 ZLK  C18  C19  single    1.519  0.020  1.519
 ZLK  C18  C22  single    1.522  0.020  1.522
 ZLK  C19  C20  single    1.537  0.020  1.537
 ZLK  C22  C21  single    1.536  0.020  1.536
 ZLK  C20  C21  single    1.548  0.020  1.548
 ZLK  C01  H1   single    0.970  0.020  1.090
 ZLK  C01  H2   single    0.970  0.020  1.090
 ZLK  C01  H3   single    0.970  0.020  1.090
 ZLK  C05  H4   single    0.970  0.020  1.090
 ZLK  C05  H5   single    0.970  0.020  1.090
 ZLK  C07  H6   single    0.930  0.020  1.080
 ZLK  C09  H7   single    0.970  0.020  1.090
 ZLK  C09  H8   single    0.970  0.020  1.090
 ZLK  C09  H9   single    0.970  0.020  1.090
 ZLK  C12  H10  single    0.930  0.020  1.080
 ZLK  C18  H11  single    0.970  0.020  1.090
 ZLK  C19  H12  single    0.970  0.020  1.090
 ZLK  C19  H13  single    0.970  0.020  1.090
 ZLK  C20  H14  single    0.970  0.020  1.090
 ZLK  C20  H15  single    0.970  0.020  1.090
 ZLK  C21  H16  single    0.970  0.020  1.090
 ZLK  C21  H17  single    0.970  0.020  1.090
 ZLK  C22  H18  single    0.970  0.020  1.090
 ZLK  C22  H19  single    0.970  0.020  1.090
 ZLK  C23  H20  single    0.930  0.020  1.080
 ZLK  C24  H21  single    0.930  0.020  1.080
 ZLK  C25  H22  single    0.930  0.020  1.080
 ZLK  C26  H23  single    0.930  0.020  1.080
 ZLK  C28  H24  single    0.930  0.020  1.080
 ZLK  C36  H25  single    0.930  0.020  1.080
 ZLK  C37  H26  single    0.930  0.020  1.080
 ZLK  C38  H27  single    0.930  0.020  1.080
 ZLK  C39  H28  single    0.930  0.020  1.080
 ZLK  C41  H29  single    0.970  0.020  1.090
 ZLK  C41  H30  single    0.970  0.020  1.090
 ZLK  C41  H31  single    0.970  0.020  1.090
 ZLK  N14  H32  single    0.860  0.020  1.020
 ZLK  N31  H33  single    0.860  0.020  1.020

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
 ZLK  C12  C11  C10  120.12  3.000
 ZLK  C12  C11  C06  133.03  3.000
 ZLK  C10  C11  C06  106.84  3.000
 ZLK  H3   C01  H2   108.85  3.000
 ZLK  H3   C01  H1   108.83  3.000
 ZLK  H2   C01  H1   108.86  3.000
 ZLK  H3   C01  O02  111.88  3.000
 ZLK  H2   C01  O02  111.90  3.000
 ZLK  H1   C01  O02  106.42  3.000
 ZLK  O02  C03  C28  123.82  3.000
 ZLK  O02  C03  C04  115.89  3.000
 ZLK  C28  C03  C04  120.28  3.000
 ZLK  C25  C04  C05  120.91  3.000
 ZLK  C05  C04  C03  120.77  3.000
 ZLK  C25  C04  C03  118.31  3.000
 ZLK  H5   C05  H4   106.28  3.000
 ZLK  H5   C05  C06  109.56  3.000
 ZLK  H4   C05  C06  110.01  3.000
 ZLK  H5   C05  C04  110.36  3.000
 ZLK  H4   C05  C04  108.20  3.000
 ZLK  C06  C05  C04  112.24  3.000
 ZLK  C07  C06  C05  127.25  3.000
 ZLK  C05  C06  C11  126.75  3.000
 ZLK  C07  C06  C11  105.99  3.000
 ZLK  H6   C07  N08  120.19  3.000
 ZLK  H6   C07  C06  129.06  3.000
 ZLK  N08  C07  C06  110.75  3.000
 ZLK  H9   C09  H8   108.38  3.000
 ZLK  H9   C09  H7   108.44  3.000
 ZLK  H8   C09  H7   108.60  3.000
 ZLK  H9   C09  N08  109.19  3.000
 ZLK  H8   C09  N08  111.04  3.000
 ZLK  H7   C09  N08  111.12  3.000
 ZLK  N08  C10  C24  130.51  3.000
 ZLK  C24  C10  C11  121.40  3.000
 ZLK  N08  C10  C11  108.09  3.000
 ZLK  H10  C12  C13  121.05  3.000
 ZLK  H10  C12  C11  120.31  3.000
 ZLK  C13  C12  C11  118.63  3.000
 ZLK  N14  C13  C23  115.87  3.000
 ZLK  N14  C13  C12  123.79  3.000
 ZLK  C23  C13  C12  120.32  3.000
 ZLK  O17  C15  O16  124.50  3.000
 ZLK  O17  C15  N14  109.58  3.000
 ZLK  O16  C15  N14  125.92  3.000
 ZLK  H11  C18  O17  109.75  3.000
 ZLK  H11  C18  C22  113.81  3.000
 ZLK  O17  C18  C22  110.72  3.000
 ZLK  H11  C18  C19  113.16  3.000
 ZLK  C22  C18  C19  102.74  3.000
 ZLK  O17  C18  C19  106.26  3.000
 ZLK  H13  C19  H12  107.00  3.000
 ZLK  H13  C19  C20  113.81  3.000
 ZLK  H12  C19  C20  110.56  3.000
 ZLK  H13  C19  C18  112.96  3.000
 ZLK  H12  C19  C18  107.58  3.000
 ZLK  C20  C19  C18  104.82  3.000
 ZLK  H15  C20  H14  106.73  3.000
 ZLK  H15  C20  C21  110.65  3.000
 ZLK  H14  C20  C21  112.09  3.000
 ZLK  H15  C20  C19  110.70  3.000
 ZLK  H14  C20  C19  111.16  3.000
 ZLK  C21  C20  C19  105.59  3.000
 ZLK  H17  C21  H16  106.67  3.000
 ZLK  H17  C21  C22  110.46  3.000
 ZLK  H16  C21  C22  111.33  3.000
 ZLK  H17  C21  C20  110.58  3.000
 ZLK  H16  C21  C20  112.20  3.000
 ZLK  C22  C21  C20  105.66  3.000
 ZLK  H19  C22  H18  106.93  3.000
 ZLK  H19  C22  C21  110.47  3.000
 ZLK  H18  C22  C21  113.64  3.000
 ZLK  H19  C22  C18  107.59  3.000
 ZLK  H18  C22  C18  113.74  3.000
 ZLK  C21  C22  C18  104.36  3.000
 ZLK  H20  C23  C24  119.08  3.000
 ZLK  H20  C23  C13  119.15  3.000
 ZLK  C24  C23  C13  121.76  3.000
 ZLK  H21  C24  C23  120.37  3.000
 ZLK  H21  C24  C10  121.87  3.000
 ZLK  C23  C24  C10  117.76  3.000
 ZLK  H22  C25  C26  119.07  3.000
 ZLK  H22  C25  C04  118.93  3.000
 ZLK  C26  C25  C04  122.00  3.000
 ZLK  H23  C26  C27  122.02  3.000
 ZLK  H23  C26  C25  118.78  3.000
 ZLK  C27  C26  C25  119.17  3.000
 ZLK  C29  C27  C28  117.31  3.000
 ZLK  C28  C27  C26  120.04  3.000
 ZLK  C29  C27  C26  122.62  3.000
 ZLK  H24  C28  C27  118.86  3.000
 ZLK  H24  C28  C03  120.96  3.000
 ZLK  C27  C28  C03  120.18  3.000
 ZLK  O30  C29  N31  121.22  3.000
 ZLK  O30  C29  C27  123.33  3.000
 ZLK  N31  C29  C27  115.45  3.000
 ZLK  S32  C35  C40  121.23  3.000
 ZLK  S32  C35  C36  116.53  3.000
 ZLK  C40  C35  C36  122.22  3.000
 ZLK  H25  C36  C37  119.71  3.000
 ZLK  H25  C36  C35  120.58  3.000
 ZLK  C37  C36  C35  119.71  3.000
 ZLK  H26  C37  C38  120.76  3.000
 ZLK  H26  C37  C36  119.86  3.000
 ZLK  C38  C37  C36  119.38  3.000
 ZLK  H27  C38  C39  119.53  3.000
 ZLK  H27  C38  C37  120.23  3.000
 ZLK  C39  C38  C37  120.24  3.000
 ZLK  H28  C39  C40  118.55  3.000
 ZLK  H28  C39  C38  119.42  3.000
 ZLK  C40  C39  C38  122.03  3.000
 ZLK  C41  C40  C39  118.89  3.000
 ZLK  C39  C40  C35  116.41  3.000
 ZLK  C41  C40  C35  124.69  3.000
 ZLK  H31  C41  H30  107.82  3.000
 ZLK  H31  C41  H29  107.32  3.000
 ZLK  H30  C41  H29  107.50  3.000
 ZLK  H31  C41  C40  109.84  3.000
 ZLK  H30  C41  C40  112.07  3.000
 ZLK  H29  C41  C40  112.08  3.000
 ZLK  C10  N08  C09  125.33  3.000
 ZLK  C10  N08  C07  108.32  3.000
 ZLK  C09  N08  C07  126.34  3.000
 ZLK  H32  N14  C15  116.29  3.000
 ZLK  H32  N14  C13  115.76  3.000
 ZLK  C15  N14  C13  127.87  3.000
 ZLK  H33  N31  S32  115.10  3.000
 ZLK  H33  N31  C29  121.38  3.000
 ZLK  S32  N31  C29  122.92  3.000
 ZLK  C18  O17  C15  118.30  3.000
 ZLK  O34  S32  O33  118.58  3.000
 ZLK  O34  S32  N31  103.96  3.000
 ZLK  O33  S32  N31  109.70  3.000
 ZLK  O34  S32  C35  110.83  3.000
 ZLK  N31  S32  C35  103.55  3.000
 ZLK  O33  S32  C35  109.08  3.000
 ZLK  C03  O02  C01  119.04  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
 ZLK  CONST_01  N08  C07  C06  C11     0.00   0.0  0
 ZLK  CONST_02  C07  N08  C10  C11     0.00   0.0  0
 ZLK  CONST_03  C23  C24  C10  C11     0.00   0.0  0
 ZLK  CONST_04  C23  C13  C12  C11     0.00   0.0  0
 ZLK  CONST_05  C26  C25  C04  C03     0.00   0.0  0
 ZLK  CONST_06  C26  C27  C28  C03     0.00   0.0  0
 ZLK  CONST_07  C27  C26  C25  C04     0.00   0.0  0
 ZLK  CONST_08  C27  C28  C03  C04     0.00   0.0  0
 ZLK  CONST_09  C10  N08  C07  C06     0.00   0.0  0
 ZLK  CONST_10  N08  C10  C11  C06     0.00   0.0  0
 ZLK  CONST_11  C24  C10  C11  C06   180.00   0.0  0
 ZLK  CONST_12  C13  C12  C11  C06   180.00   0.0  0
 ZLK  CONST_13  C24  C10  N08  C07   180.00   0.0  0
 ZLK  CONST_14  C10  C11  C06  C07     0.00   0.0  0
 ZLK  CONST_15  C12  C11  C06  C07   180.00   0.0  0
 ZLK  CONST_16  C13  C12  C11  C10     0.00   0.0  0
 ZLK  CONST_17  C13  C23  C24  C10     0.00   0.0  0
 ZLK  CONST_18  N08  C10  C11  C12   180.00   0.0  0
 ZLK  CONST_19  C24  C10  C11  C12     0.00   0.0  0
 ZLK  CONST_20  C24  C23  C13  C12     0.00   0.0  0
 ZLK  CONST_21  N08  C10  C24  C23   180.00   0.0  0
 ZLK  CONST_22  C28  C27  C26  C25     0.00   0.0  0
 ZLK  CONST_23  C28  C03  C04  C25     0.00   0.0  0
 ZLK  CONST_24  C38  C39  C40  C35     0.00   0.0  0
 ZLK  CONST_25  C38  C37  C36  C35     0.00   0.0  0
 ZLK  CONST_26  C39  C40  C35  C36     0.00   0.0  0
 ZLK  CONST_27  C39  C38  C37  C36     0.00   0.0  0
 ZLK  CONST_28  C40  C39  C38  C37     0.00   0.0  0
 ZLK  CONST_29  C40  C35  C36  C37     0.00   0.0  0
 ZLK  CONST_30  C09  N08  C10  C11   180.00   0.0  0
 ZLK  CONST_31  N14  C13  C12  C11   180.00   0.0  0
 ZLK  CONST_32  C29  C27  C28  C03   180.00   0.0  0
 ZLK  CONST_33  C26  C25  C04  C05   180.00   0.0  0
 ZLK  CONST_34  C28  C03  C04  C05   180.00   0.0  0
 ZLK  CONST_35  N08  C07  C06  C05   180.00   0.0  0
 ZLK  CONST_36  C10  C11  C06  C05   180.00   0.0  0
 ZLK  CONST_37  C12  C11  C06  C05     0.00   0.0  0
 ZLK  CONST_38  C09  N08  C07  C06   180.00   0.0  0
 ZLK  CONST_39  C24  C10  N08  C09     0.00   0.0  0
 ZLK  CONST_40  N14  C13  C23  C24   180.00   0.0  0
 ZLK  CONST_41  C29  C27  C26  C25   180.00   0.0  0
 ZLK  CONST_42  O02  C03  C04  C25   180.00   0.0  0
 ZLK  CONST_43  O02  C03  C28  C27   180.00   0.0  0
 ZLK  CONST_44  C41  C40  C35  C36   180.00   0.0  0
 ZLK  CONST_45  S32  C35  C36  C37   180.00   0.0  0
 ZLK  CONST_46  C41  C40  C39  C38   180.00   0.0  0
 ZLK  CONST_47  S32  C35  C40  C39   180.00   0.0  0
 ZLK  CONST_48  H6   C07  C06  C11   180.00   0.0  0
 ZLK  CONST_49  H21  C24  C10  C11   180.00   0.0  0
 ZLK  CONST_50  H22  C25  C04  C03   180.00   0.0  0
 ZLK  CONST_51  H23  C26  C25  C04   180.00   0.0  0
 ZLK  CONST_52  H24  C28  C03  C04   180.00   0.0  0
 ZLK  CONST_53  H10  C12  C11  C06     0.00   0.0  0
 ZLK  CONST_54  H20  C23  C24  C10   180.00   0.0  0
 ZLK  CONST_55  H28  C39  C40  C35   180.00   0.0  0
 ZLK  CONST_56  H26  C37  C36  C35   180.00   0.0  0
 ZLK  CONST_57  H27  C38  C37  C36   180.00   0.0  0
 ZLK  CONST_58  H25  C36  C37  C38   180.00   0.0  0
 ZLK  CONST_61  H32  N14  C13  C12   180.00   0.0  0
 ZLK  CONST_62  S32  N31  C29  C27   180.00   0.0  0
 ZLK  CONST_63  O16  C15  N14  C13     0.00   0.0  0
 ZLK  CONST_64  O17  C15  N14  C13   180.00   0.0  0
 ZLK  CONST_65  H33  N31  C29  C27     0.00   0.0  0
 ZLK  CONST_66  S32  N31  C29  O30     0.00   0.0  0
 ZLK  Var_01    C21  C20  C19  C18    23.06  30.0  1
 ZLK  Var_02    C20  C21  C22  C18   -25.63  30.0  1
 ZLK  Var_03    C22  C21  C20  C19     1.62  30.0  1
 ZLK  Var_04    C04  C05  C06  C11    67.31  30.0  1
 ZLK  Var_05    C06  C05  C04  C03    71.56  30.0  2
 ZLK  Var_06    C04  C03  O02  C01  -179.54  30.0  2
 ZLK  Var_07    N31  C29  C27  C26    24.15  30.0  2
 ZLK  Var_08    O33  S32  C35  C36     1.59  30.0  2
 ZLK  Var_09    H7   C09  N08  C07   117.87  30.0  2
 ZLK  Var_10    H29  C41  C40  C35   -59.07  30.0  2
 ZLK  Var_11    C35  S32  N31  C29    62.72  30.0  2
 ZLK  Var_12    H1   C01  O02  C03   178.91  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
 ZLK  chir_01  C18  O17  C19  C22  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
 ZLK  plan-1  C03  0.020
 ZLK  plan-1  C04  0.020
 ZLK  plan-1  C05  0.020
 ZLK  plan-1  C25  0.020
 ZLK  plan-1  C26  0.020
 ZLK  plan-1  C27  0.020
 ZLK  plan-1  C28  0.020
 ZLK  plan-1  C29  0.020
 ZLK  plan-1  H22  0.020
 ZLK  plan-1  H23  0.020
 ZLK  plan-1  H24  0.020
 ZLK  plan-1  O02  0.020
 ZLK  plan-2  C35  0.020
 ZLK  plan-2  C36  0.020
 ZLK  plan-2  C37  0.020
 ZLK  plan-2  C38  0.020
 ZLK  plan-2  C39  0.020
 ZLK  plan-2  C40  0.020
 ZLK  plan-2  C41  0.020
 ZLK  plan-2  S32  0.020
 ZLK  plan-2  H25  0.020
 ZLK  plan-2  H26  0.020
 ZLK  plan-2  H27  0.020
 ZLK  plan-2  H28  0.020
 ZLK  plan-3  C11  0.020
 ZLK  plan-3  C05  0.020
 ZLK  plan-3  C06  0.020
 ZLK  plan-3  C07  0.020
 ZLK  plan-3  C09  0.020
 ZLK  plan-3  C10  0.020
 ZLK  plan-3  C12  0.020
 ZLK  plan-3  C13  0.020
 ZLK  plan-3  C23  0.020
 ZLK  plan-3  C24  0.020
 ZLK  plan-3  N08  0.020
 ZLK  plan-3  N14  0.020
 ZLK  plan-3  H6   0.020
 ZLK  plan-3  H10  0.020
 ZLK  plan-3  H20  0.020
 ZLK  plan-3  H21  0.020
 ZLK  plan-4  C13  0.020
 ZLK  plan-4  C15  0.020
 ZLK  plan-4  N14  0.020
 ZLK  plan-4  H32  0.020
 ZLK  plan-5  C27  0.020
 ZLK  plan-5  C29  0.020
 ZLK  plan-5  N31  0.020
 ZLK  plan-5  O30  0.020
 ZLK  plan-5  S32  0.020
 ZLK  plan-5  H33  0.020
 ZLK  plan-6  C15  0.020
 ZLK  plan-6  N14  0.020
 ZLK  plan-6  O16  0.020
 ZLK  plan-6  O17  0.020

