# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu May 21 10:29:39 2020
#   Inital geometry file: a 200 line input string
#   Ligand name: N-benzyl-2-(2,6-dimethylphenoxy)-N-{[(3R,4R)-4-{[(2-methylpropyl)(phenylsulfonyl)amino]methyl}pyrrolidin-3-yl]methyl}acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CN(C[C@H]1CNC[C@@H]1CN(Cc2ccccc2)C(=O)COc3c(C)cccc3C)[S](=O)(=O)c4ccccc4
#
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
 189  189  N-benzyl-2-(2,6-dimethylphenoxy)-N-{[(3R,4R)-4-{[(2-methylpropyl)(phenylsulfonyl)amino]methyl}pyrrolidin-3-yl]methyl}acetamide  ligand  84  41  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_189
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
 189  C1    C  CR16  0  -0.233  -1.6455   2.3270   2.9168
 189  C6    C  CR16  0  -0.239  -1.1537   2.6499   1.6617
 189  C5    C  CR16  0  -0.257  -1.8716   2.3142   0.5201
 189  C4    C  CR6   0  -0.198  -3.0843   1.6572   0.6604
 189  S10   S  S     0   1.377  -4.0385   1.2154  -0.7697
 189  O15   O  OS    0  -0.656  -5.4117   1.6397  -0.5326
 189  O14   O  OS    0  -0.645  -3.3301   1.7344  -1.9307
 189  N13   N  N     0  -0.594  -4.0447  -0.4193  -0.8013
 189  C20   C  CH2   0  -0.327  -2.7818  -1.1194  -1.0103
 189  C21   C  CH1   0  -0.250  -2.1388  -1.7202   0.2422
 189  C25   C  CH1   0  -0.250  -0.6281  -1.9276   0.0178
 189  C26   C  CH2   0  -0.315   0.1668  -0.6919   0.4066
 189  N27   N  NT    0  -0.456   1.5183  -0.6671  -0.1272
 189  C35   C  C     0   0.532   2.5526  -1.1110   0.6183
 189  O46   O  O     0  -0.480   2.4124  -1.5606   1.7417
 189  C36   C  CH2   0  -0.297   3.9398  -1.0281  -0.0138
 189  O37   O  O2    0  -0.481   4.8745  -1.4845   0.9304
 189  C38   C  CR6   0   0.266   6.1240  -0.9329   0.8406
 189  C43   C  CR6   0   0.038   6.3890   0.2453   1.5403
 189  C45   C  CH3   0  -0.729   5.3179   0.9311   2.3379
 189  C42   C  CR16  0  -0.323   7.6796   0.7651   1.4787
 189  C41   C  CR16  0  -0.240   8.6676   0.1332   0.7393
 189  C40   C  CR16  0  -0.324   8.3777  -1.0375   0.0538
 189  C39   C  CR6   0   0.023   7.1005  -1.5895   0.0905
 189  C44   C  CH3   0  -0.719   6.7789  -2.8585  -0.6433
 189  C24   C  CH2   0  -0.261  -0.3275  -3.1929   0.8069
 189  N23   N  NH1   0  -0.611  -1.5005  -3.9988   0.5247
 189  C22   C  CH2   0  -0.269  -2.6508  -3.1143   0.6711
 189  C3    C  CR16  0  -0.227  -3.5944   1.3371   1.9150
 189  C2    C  CR16  0  -0.247  -2.8661   1.6714   3.0434
 189  C16   C  CH3   0  -0.660  -5.5308  -1.7208  -3.0586
 189  C17   C  CH1   0  -0.241  -6.2245  -1.2095  -1.8027
 189  C19   C  CH2   0  -0.271  -5.2866  -1.1611  -0.5964
 189  C18   C  CH3   0  -0.659  -7.4280  -2.0777  -1.4507
 189  C28   C  CH2   0  -0.404   1.6366  -0.1474  -1.4759
 189  C29   C  CR6   0   0.115   1.3242   1.3276  -1.5650
 189  C34   C  CR16  0  -0.283   1.8490   2.2284  -0.6423
 189  C33   C  CR16  0  -0.241   1.5699   3.5835  -0.7402
 189  C32   C  CR16  0  -0.270   0.7579   4.0574  -1.7640
 189  C31   C  CR16  0  -0.238   0.2267   3.1659  -2.6852
 189  C30   C  CR16  0  -0.305   0.5069   1.8089  -2.5818
 189  H1    H  HCR6  0   0.271  -1.0806   2.5868   3.8022
 189  H6    H  HCR6  0   0.267  -0.2062   3.1610   1.5603
 189  H5    H  HCR6  0   0.303  -1.4805   2.5621  -0.4581
 189  H201  H  HCH2  0   0.272  -2.9385  -1.9018  -1.7575
 189  H202  H  HCH2  0   0.258  -2.0818  -0.4212  -1.4762
 189  H21   H  HCH1  0   0.259  -2.2740  -1.0194   1.0715
 189  H25   H  HCH1  0   0.247  -0.4610  -2.1441  -1.0449
 189  H261  H  HCH2  0   0.263  -0.3391   0.1992   0.0301
 189  H262  H  HCH2  0   0.260   0.1939  -0.5842   1.4909
 189  H361  H  HCH2  0   0.273   3.9715  -1.6479  -0.9184
 189  H362  H  HCH2  0   0.249   4.1573  -0.0006  -0.3278
 189  H451  H  HCH3  0   0.251   4.7131   0.2274   2.9078
 189  H452  H  HCH3  0   0.251   5.7555   1.6467   3.0322
 189  H453  H  HCH3  0   0.241   4.6348   1.4899   1.6936
 189  H42   H  HCR6  0   0.249   7.9087   1.6769   2.0176
 189  H41   H  HCR6  0   0.251   9.6667   0.5477   0.7046
 189  H40   H  HCR6  0   0.249   9.1510  -1.5316  -0.5221
 189  H441  H  HCH3  0   0.247   6.3619  -3.6154   0.0219
 189  H442  H  HCH3  0   0.244   6.0485  -2.6940  -1.4379
 189  H443  H  HCH3  0   0.248   7.6725  -3.2750  -1.1054
 189  H241  H  HCH2  0   0.193  -0.2056  -2.9488   1.8732
 189  H242  H  HCH2  0   0.231   0.5850  -3.6932   0.4771
 189  H23   H  HNH1  0   0.350  -1.5680  -4.7990   1.1390
 189  H221  H  HCH2  0   0.213  -3.0284  -3.0676   1.7000
 189  H222  H  HCH2  0   0.216  -3.4756  -3.4726   0.0497
 189  H3    H  HCR6  0   0.284  -4.5444   0.8281   2.0188
 189  H2    H  HCR6  0   0.273  -3.2519   1.4241   4.0230
 189  H161  H  HCH3  0   0.234  -6.2294  -1.7505  -3.8962
 189  H162  H  HCH3  0   0.231  -4.6990  -1.0805  -3.3557
 189  H163  H  HCH3  0   0.213  -5.1448  -2.7339  -2.9181
 189  H17   H  HCH1  0   0.230  -6.5822  -0.1949  -1.9975
 189  H191  H  HCH2  0   0.259  -5.8192  -0.7737   0.2736
 189  H192  H  HCH2  0   0.250  -4.9921  -2.1781  -0.3358
 189  H181  H  HCH3  0   0.217  -7.1250  -3.1103  -1.2615
 189  H182  H  HCH3  0   0.228  -7.9416  -1.7135  -0.5589
 189  H183  H  HCH3  0   0.234  -8.1516  -2.0907  -2.2663
 189  H281  H  HCH2  0   0.293   2.6330  -0.3384  -1.8714
 189  H282  H  HCH2  0   0.277   0.9597  -0.7030  -2.1316
 189  H34   H  HCR6  0   0.242   2.4683   1.8755   0.1743
 189  H33   H  HCR6  0   0.261   1.9852   4.2704  -0.0140
 189  H32   H  HCR6  0   0.259   0.5342   5.1138  -1.8364
 189  H31   H  HCR6  0   0.257  -0.4151   3.5232  -3.4799
 189  H30   H  HCR6  0   0.253   0.0763   1.1186  -3.2979

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
 189  C1   C6    aromatic  1.386  0.020  1.386
 189  C1   C2    aromatic  1.391  0.020  1.391
 189  C1   H1    single    0.930  0.020  1.080
 189  C6   C5    aromatic  1.390  0.020  1.390
 189  C6   H6    single    0.930  0.020  1.080
 189  C5   C4    aromatic  1.386  0.020  1.386
 189  C5   H5    single    0.930  0.020  1.080
 189  C4   S10   single    1.775  0.020  1.775
 189  C4   C3    aromatic  1.392  0.020  1.392
 189  S10  O15   double    1.457  0.020  1.457
 189  S10  O14   double    1.456  0.020  1.456
 189  S10  N13   single    1.635  0.020  1.635
 189  N13  C20   single    1.459  0.020  1.459
 189  N13  C19   single    1.461  0.020  1.461
 189  C20  C21   single    1.531  0.020  1.531
 189  C20  H201  single    0.970  0.020  1.090
 189  C20  H202  single    0.970  0.020  1.090
 189  C21  C25   single    1.541  0.020  1.541
 189  C21  C22   single    1.546  0.020  1.546
 189  C21  H21   single    0.970  0.020  1.090
 189  C25  C26   single    1.520  0.020  1.520
 189  C25  C24   single    1.521  0.020  1.521
 189  C25  H25   single    0.970  0.020  1.090
 189  C26  N27   single    1.453  0.020  1.453
 189  C26  H261  single    0.970  0.020  1.090
 189  C26  H262  single    0.970  0.020  1.090
 189  N27  C35   single    1.350  0.020  1.350
 189  N27  C28   single    1.450  0.020  1.450
 189  C35  O46   double    1.218  0.020  1.218
 189  C35  C36   single    1.527  0.020  1.527
 189  C36  O37   single    1.405  0.020  1.405
 189  C36  H361  single    0.970  0.020  1.090
 189  C36  H362  single    0.970  0.020  1.090
 189  O37  C38   single    1.369  0.020  1.369
 189  C38  C43   aromatic  1.396  0.020  1.396
 189  C38  C39   aromatic  1.395  0.020  1.395
 189  C43  C45   single    1.501  0.020  1.501
 189  C43  C42   aromatic  1.393  0.020  1.393
 189  C45  H451  single    0.970  0.020  1.090
 189  C45  H452  single    0.970  0.020  1.090
 189  C45  H453  single    0.970  0.020  1.090
 189  C42  C41   aromatic  1.386  0.020  1.386
 189  C42  H42   single    0.930  0.020  1.080
 189  C41  C40   aromatic  1.387  0.020  1.387
 189  C41  H41   single    0.930  0.020  1.080
 189  C40  C39   aromatic  1.392  0.020  1.392
 189  C40  H40   single    0.930  0.020  1.080
 189  C39  C44   single    1.501  0.020  1.501
 189  C44  H441  single    0.970  0.020  1.090
 189  C44  H442  single    0.970  0.020  1.090
 189  C44  H443  single    0.970  0.020  1.090
 189  C24  N23   single    1.451  0.020  1.451
 189  C24  H241  single    0.970  0.020  1.090
 189  C24  H242  single    0.970  0.020  1.090
 189  N23  C22   single    1.458  0.020  1.458
 189  N23  H23   single    0.890  0.020  1.040
 189  C22  H221  single    0.970  0.020  1.090
 189  C22  H222  single    0.970  0.020  1.090
 189  C3   C2    aromatic  1.384  0.020  1.384
 189  C3   H3    single    0.930  0.020  1.080
 189  C2   H2    single    0.930  0.020  1.080
 189  C16  C17   single    1.523  0.020  1.523
 189  C16  H161  single    0.970  0.020  1.090
 189  C16  H162  single    0.970  0.020  1.090
 189  C16  H163  single    0.970  0.020  1.090
 189  C17  C19   single    1.529  0.020  1.529
 189  C17  C18   single    1.525  0.020  1.525
 189  C17  H17   single    0.970  0.020  1.090
 189  C19  H191  single    0.970  0.020  1.090
 189  C19  H192  single    0.970  0.020  1.090
 189  C18  H181  single    0.970  0.020  1.090
 189  C18  H182  single    0.970  0.020  1.090
 189  C18  H183  single    0.970  0.020  1.090
 189  C28  C29   single    1.510  0.020  1.510
 189  C28  H281  single    0.970  0.020  1.090
 189  C28  H282  single    0.970  0.020  1.090
 189  C29  C34   aromatic  1.392  0.020  1.392
 189  C29  C30   aromatic  1.390  0.020  1.390
 189  C34  C33   aromatic  1.387  0.020  1.387
 189  C34  H34   single    0.930  0.020  1.080
 189  C33  C32   aromatic  1.390  0.020  1.390
 189  C33  H33   single    0.930  0.020  1.080
 189  C32  C31   aromatic  1.388  0.020  1.388
 189  C32  H32   single    0.930  0.020  1.080
 189  C31  C30   aromatic  1.389  0.020  1.389
 189  C31  H31   single    0.930  0.020  1.080
 189  C30  H30   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
 189  H1    C1   C2    119.79  3.000
 189  H1    C1   C6    119.99  3.000
 189  C2    C1   C6    120.23  3.000
 189  H6    C6   C5    119.33  3.000
 189  H6    C6   C1    120.38  3.000
 189  C5    C6   C1    120.28  3.000
 189  H5    C5   C4    121.07  3.000
 189  H5    C5   C6    120.03  3.000
 189  C4    C5   C6    118.90  3.000
 189  C3    C4   S10   118.17  3.000
 189  C3    C4   C5    121.39  3.000
 189  S10   C4   C5    120.44  3.000
 189  N13   S10  O14   110.06  3.000
 189  N13   S10  O15   106.90  3.000
 189  O14   S10  O15   118.99  3.000
 189  N13   S10  C4    105.45  3.000
 189  O14   S10  C4    106.99  3.000
 189  O15   S10  C4    107.65  3.000
 189  C19   N13  C20   120.81  3.000
 189  C19   N13  S10   120.54  3.000
 189  C20   N13  S10   118.63  3.000
 189  H202  C20  H201  104.93  3.000
 189  H202  C20  C21   109.30  3.000
 189  H201  C20  C21   109.79  3.000
 189  H202  C20  N13   107.99  3.000
 189  H201  C20  N13   108.50  3.000
 189  C21   C20  N13   115.76  3.000
 189  H21   C21  C22   109.05  3.000
 189  H21   C21  C25   108.52  3.000
 189  C22   C21  C25   104.10  3.000
 189  H21   C21  C20   108.48  3.000
 189  C22   C21  C20   116.22  3.000
 189  C25   C21  C20   110.21  3.000
 189  H25   C25  C24   107.95  3.000
 189  H25   C25  C26   109.18  3.000
 189  C24   C25  C26   116.11  3.000
 189  H25   C25  C21   108.47  3.000
 189  C24   C25  C21   103.30  3.000
 189  C26   C25  C21   111.47  3.000
 189  H262  C26  H261  105.90  3.000
 189  H262  C26  N27   109.91  3.000
 189  H261  C26  N27   106.87  3.000
 189  H262  C26  C25   110.36  3.000
 189  H261  C26  C25   109.45  3.000
 189  N27   C26  C25   113.97  3.000
 189  C28   N27  C35   124.68  3.000
 189  C28   N27  C26   115.06  3.000
 189  C35   N27  C26   120.26  3.000
 189  C36   C35  O46   120.43  3.000
 189  C36   C35  N27   116.72  3.000
 189  O46   C35  N27   122.85  3.000
 189  H362  C36  H361  106.71  3.000
 189  H362  C36  O37   111.41  3.000
 189  H361  C36  O37   110.57  3.000
 189  H362  C36  C35   110.48  3.000
 189  H361  C36  C35   109.70  3.000
 189  O37   C36  C35   107.98  3.000
 189  C38   O37  C36   115.62  3.000
 189  C39   C38  C43   122.27  3.000
 189  C39   C38  O37   118.97  3.000
 189  C43   C38  O37   118.72  3.000
 189  C42   C43  C45   120.94  3.000
 189  C42   C43  C38   117.96  3.000
 189  C45   C43  C38   121.10  3.000
 189  H453  C45  H452  106.92  3.000
 189  H453  C45  H451  106.97  3.000
 189  H452  C45  H451  108.31  3.000
 189  H453  C45  C43   111.50  3.000
 189  H452  C45  C43   110.63  3.000
 189  H451  C45  C43   112.28  3.000
 189  H42   C42  C41   119.87  3.000
 189  H42   C42  C43   119.21  3.000
 189  C41   C42  C43   120.92  3.000
 189  H41   C41  C40   120.02  3.000
 189  H41   C41  C42   120.03  3.000
 189  C40   C41  C42   119.95  3.000
 189  H40   C40  C39   119.22  3.000
 189  H40   C40  C41   119.90  3.000
 189  C39   C40  C41   120.89  3.000
 189  C44   C39  C40   121.27  3.000
 189  C44   C39  C38   120.72  3.000
 189  C40   C39  C38   118.01  3.000
 189  H443  C44  H442  107.33  3.000
 189  H443  C44  H441  107.89  3.000
 189  H442  C44  H441  107.02  3.000
 189  H443  C44  C39   110.80  3.000
 189  H442  C44  C39   111.83  3.000
 189  H441  C44  C39   111.75  3.000
 189  H242  C24  H241  107.56  3.000
 189  H242  C24  N23   111.25  3.000
 189  H241  C24  N23   113.65  3.000
 189  H242  C24  C25   112.93  3.000
 189  H241  C24  C25   109.87  3.000
 189  N23   C24  C25   101.61  3.000
 189  H23   N23  C22   111.49  3.000
 189  H23   N23  C24   112.05  3.000
 189  C22   N23  C24   106.34  3.000
 189  H222  C22  H221  106.70  3.000
 189  H222  C22  N23   109.83  3.000
 189  H221  C22  N23   113.05  3.000
 189  H222  C22  C21   112.82  3.000
 189  H221  C22  C21   109.62  3.000
 189  N23   C22  C21   104.95  3.000
 189  H3    C3   C2    119.81  3.000
 189  H3    C3   C4    121.08  3.000
 189  C2    C3   C4    119.12  3.000
 189  H2    C2   C3    119.71  3.000
 189  H2    C2   C1    120.21  3.000
 189  C3    C2   C1    120.09  3.000
 189  H163  C16  H162  108.04  3.000
 189  H163  C16  H161  107.42  3.000
 189  H162  C16  H161  107.17  3.000
 189  H163  C16  C17   111.46  3.000
 189  H162  C16  C17   112.01  3.000
 189  H161  C16  C17   110.52  3.000
 189  H17   C17  C18   108.13  3.000
 189  H17   C17  C19   108.18  3.000
 189  C18   C17  C19   108.67  3.000
 189  H17   C17  C16   108.27  3.000
 189  C18   C17  C16   111.02  3.000
 189  C19   C17  C16   112.45  3.000
 189  H192  C19  H191  105.81  3.000
 189  H192  C19  C17   108.95  3.000
 189  H191  C19  C17   109.94  3.000
 189  H192  C19  N13   106.11  3.000
 189  H191  C19  N13   110.27  3.000
 189  C17   C19  N13   115.28  3.000
 189  H183  C18  H182  107.63  3.000
 189  H183  C18  H181  107.59  3.000
 189  H182  C18  H181  107.71  3.000
 189  H183  C18  C17   110.97  3.000
 189  H182  C18  C17   111.71  3.000
 189  H181  C18  C17   111.04  3.000
 189  H282  C28  H281  105.04  3.000
 189  H282  C28  C29   109.43  3.000
 189  H281  C28  C29   109.83  3.000
 189  H282  C28  N27   108.96  3.000
 189  H281  C28  N27   110.46  3.000
 189  C29   C28  N27   112.83  3.000
 189  C30   C29  C34   118.83  3.000
 189  C30   C29  C28   120.18  3.000
 189  C34   C29  C28   120.98  3.000
 189  H34   C34  C33   119.09  3.000
 189  H34   C34  C29   120.27  3.000
 189  C33   C34  C29   120.63  3.000
 189  H33   C33  C32   120.13  3.000
 189  H33   C33  C34   119.70  3.000
 189  C32   C33  C34   120.18  3.000
 189  H32   C32  C31   120.24  3.000
 189  H32   C32  C33   120.19  3.000
 189  C31   C32  C33   119.57  3.000
 189  H31   C31  C30   119.78  3.000
 189  H31   C31  C32   120.16  3.000
 189  C30   C31  C32   120.06  3.000
 189  H30   C30  C31   119.52  3.000
 189  H30   C30  C29   119.75  3.000
 189  C31   C30  C29   120.73  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
 189  CONST_01  C4    C5   C6   C1      0.00   0.0  0
 189  CONST_02  C4    C3   C2   C1      0.00   0.0  0
 189  CONST_03  C3    C2   C1   C6      0.00   0.0  0
 189  CONST_04  C3    C4   C5   C6      0.00   0.0  0
 189  CONST_05  C2    C1   C6   C5      0.00   0.0  0
 189  CONST_06  C2    C3   C4   C5      0.00   0.0  0
 189  CONST_07  C41   C42  C43  C38     0.00   0.0  0
 189  CONST_08  C41   C40  C39  C38     0.00   0.0  0
 189  CONST_09  C40   C39  C38  C43     0.00   0.0  0
 189  CONST_10  C40   C41  C42  C43     0.00   0.0  0
 189  CONST_11  C39   C38  C43  C42     0.00   0.0  0
 189  CONST_12  C39   C40  C41  C42     0.00   0.0  0
 189  CONST_13  C32   C33  C34  C29     0.00   0.0  0
 189  CONST_14  C32   C31  C30  C29     0.00   0.0  0
 189  CONST_15  C31   C30  C29  C34     0.00   0.0  0
 189  CONST_16  C31   C32  C33  C34     0.00   0.0  0
 189  CONST_17  C30   C29  C34  C33     0.00   0.0  0
 189  CONST_18  C30   C31  C32  C33     0.00   0.0  0
 189  CONST_19  S10   C4   C5   C6    180.00   0.0  0
 189  CONST_20  C2    C3   C4   S10   180.00   0.0  0
 189  CONST_21  C42   C43  C38  O37   180.00   0.0  0
 189  CONST_22  C40   C39  C38  O37   180.00   0.0  0
 189  CONST_23  C44   C39  C38  C43   180.00   0.0  0
 189  CONST_24  C39   C38  C43  C45   180.00   0.0  0
 189  CONST_25  C41   C42  C43  C45   180.00   0.0  0
 189  CONST_26  C44   C39  C40  C41   180.00   0.0  0
 189  CONST_27  C33   C34  C29  C28   180.00   0.0  0
 189  CONST_28  C31   C30  C29  C28   180.00   0.0  0
 189  CONST_29  H5    C5   C6   C1    180.00   0.0  0
 189  CONST_30  H3    C3   C2   C1    180.00   0.0  0
 189  CONST_31  H2    C2   C1   C6    180.00   0.0  0
 189  CONST_32  H1    C1   C6   C5    180.00   0.0  0
 189  CONST_33  H6    C6   C5   C4    180.00   0.0  0
 189  CONST_34  H42   C42  C43  C38   180.00   0.0  0
 189  CONST_35  H40   C40  C39  C38   180.00   0.0  0
 189  CONST_36  H41   C41  C42  C43   180.00   0.0  0
 189  CONST_37  H33   C33  C34  C29   180.00   0.0  0
 189  CONST_38  H31   C31  C30  C29   180.00   0.0  0
 189  CONST_39  H30   C30  C29  C34   180.00   0.0  0
 189  CONST_40  H32   C32  C33  C34   180.00   0.0  0
 189  CONST_41  H34   C34  C33  C32   180.00   0.0  0
 189  CONST_42  O46   C35  N27  C26     0.00   0.0  0
 189  CONST_43  C36   C35  N27  C26   180.00   0.0  0
 189  CONST_44  C28   N27  C35  O46   180.00   0.0  0
 189  CONST_45  C28   N27  C35  C36     0.00   0.0  0
 189  Var_01    C24   N23  C22  C21    31.89  30.0  1
 189  Var_02    C22   N23  C24  C25   -44.98  30.0  1
 189  Var_03    O15   S10  C4   C5   -131.97  30.0  2
 189  Var_04    C34   C29  C28  N27    45.53  30.0  2
 189  Var_05    C43   C38  O37  C36    88.64  30.0  2
 189  Var_06    H451  C45  C43  C38    42.47  30.0  2
 189  Var_07    H441  C44  C39  C38   -54.99  30.0  2
 189  Var_08    C20   N13  S10  C4    -64.96  30.0  3
 189  Var_09    C21   C20  N13  S10   102.18  30.0  3
 189  Var_10    C35   N27  C26  C25   -95.08  30.0  3
 189  Var_11    C29   C28  N27  C26    67.59  30.0  3
 189  Var_12    H361  C36  O37  C38    89.67  30.0  1
 189  Var_13    C17   C19  N13  S10    77.56  30.0  3
 189  Var_14    C16   C17  C19  N13    53.65  30.0  2
 189  Var_15    O37   C36  C35  N27   177.75  30.0  3
 189  Var_16    H181  C18  C17  C16    60.46  30.0  3
 189  Var_17    H161  C16  C17  C19   179.52  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
 189  chir_01  C21  C20  C25  C22  positiv
 189  chir_02  C25  C21  C26  C24  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
 189  plan-1  C1   0.020
 189  plan-1  C6   0.020
 189  plan-1  C5   0.020
 189  plan-1  C4   0.020
 189  plan-1  S10  0.020
 189  plan-1  C3   0.020
 189  plan-1  C2   0.020
 189  plan-1  H1   0.020
 189  plan-1  H6   0.020
 189  plan-1  H5   0.020
 189  plan-1  H3   0.020
 189  plan-1  H2   0.020
 189  plan-2  O37  0.020
 189  plan-2  C38  0.020
 189  plan-2  C43  0.020
 189  plan-2  C45  0.020
 189  plan-2  C42  0.020
 189  plan-2  C41  0.020
 189  plan-2  C40  0.020
 189  plan-2  C39  0.020
 189  plan-2  C44  0.020
 189  plan-2  H42  0.020
 189  plan-2  H41  0.020
 189  plan-2  H40  0.020
 189  plan-3  C28  0.020
 189  plan-3  C29  0.020
 189  plan-3  C34  0.020
 189  plan-3  C33  0.020
 189  plan-3  C32  0.020
 189  plan-3  C31  0.020
 189  plan-3  C30  0.020
 189  plan-3  H34  0.020
 189  plan-3  H33  0.020
 189  plan-3  H32  0.020
 189  plan-3  H31  0.020
 189  plan-3  H30  0.020
 189  plan-4  C26  0.020
 189  plan-4  N27  0.020
 189  plan-4  C35  0.020
 189  plan-4  O46  0.020
 189  plan-4  C36  0.020
 189  plan-4  C28  0.020

