# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue May 19 22:50:54 2020
#   Inital geometry file: a 186 line input string
#   Ligand name: N-{(1S,2R,4S)-1-(3-bromobenzyl)-4-[(4-fluorophenyl)sulfonyl]-2-hydroxy-6-methylheptyl}-2-(2,6-dimethylphenoxy)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@@H](C[C@@H](O)[C@H](Cc1cccc(Br)c1)NC(=O)COc2c(C)cccc2C)[S](=O)(=O)c3ccc(F)cc3
#
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
 190  190  N-{(1S,2R,4S)-1-(3-bromobenzyl)-4-[(4-fluorophenyl)sulfonyl]-2-hydroxy-6-methylheptyl}-2-(2,6-dimethylphenoxy)acetamide  ligand  77  40  .  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_190
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
 190  C4    C   CR6   0   0.271  -4.9194  -3.3837  -0.2559
 190  C3    C   CR6   0   0.042  -5.9581  -2.4534  -0.3374
 190  C8    C   CH3   0  -0.732  -5.6933  -1.0196  -0.6928
 190  C2    C   CR16  0  -0.324  -7.2532  -2.8999  -0.0847
 190  C1    C   CR16  0  -0.242  -7.5024  -4.2251   0.2370
 190  C6    C   CR16  0  -0.322  -6.4532  -5.1301   0.3014
 190  C5    C   CR6   0   0.015  -5.1441  -4.7242   0.0590
 190  C7    C   CH3   0  -0.714  -4.0055  -5.7004   0.1140
 190  O9    O   O2    0  -0.482  -3.6398  -2.9905  -0.5409
 190  C10   C   CH2   0  -0.285  -2.9622  -2.3134   0.4879
 190  C11   C   C     0   0.520  -2.0041  -1.3081  -0.1295
 190  O12   O   O     0  -0.472  -2.1315  -0.9103  -1.2723
 190  N13   N   NH1   0  -0.638  -1.0470  -0.8883   0.7180
 190  C14   C   CH1   0  -0.090  -0.1947   0.2484   0.4540
 190  C16   C   CH2   0  -0.560  -0.5960   1.4377   1.3428
 190  C15   C   CR6   0   0.153  -2.0729   1.7065   1.2735
 190  C42   C   CR16  0  -0.312  -2.9072   1.4013   2.3433
 190  C43   C   CR16  0  -0.236  -4.2758   1.6166   2.2593
 190  C44   C   CR16  0  -0.250  -4.8387   2.1336   1.1019
 190  C45   C   CR6   0  -0.083  -4.0009   2.4286   0.0364
 190  C46   C   CR16  0  -0.262  -2.6329   2.2269   0.1090
 190  C23   C   CH1   0   0.032   1.2793  -0.1545   0.5939
 190  O38   O   OH1   0  -0.656   1.5661  -0.6856   1.8698
 190  C24   C   CH2   0  -0.506   2.2065   1.0019   0.2329
 190  C25   C   CH1   0  -0.448   3.6931   0.6307   0.1685
 190  S30   S   S     0   1.227   4.0784   0.0919  -1.5175
 190  O39   O   OS    0  -0.661   4.0832   1.2628  -2.3941
 190  O40   O   OS    0  -0.661   3.1993  -1.0265  -1.8620
 190  C31   C   CR6   0  -0.186   5.7324  -0.5370  -1.4157
 190  C32   C   CR16  0  -0.206   5.9347  -1.7988  -0.8692
 190  C33   C   CR16  0  -0.399   7.2190  -2.3070  -0.7839
 190  C34   C   CR6   0   0.553   8.2666  -1.5385  -1.2602
 190  F37   F   F     0  -0.301   9.5066  -2.0282  -1.1860
 190  C35   C   CR16  0  -0.402   8.0804  -0.2849  -1.8127
 190  C36   C   CR16  0  -0.212   6.7936   0.2218  -1.8896
 190  C26   C   CH2   0  -0.411   4.6175   1.7806   0.5647
 190  C27   C   CH1   0  -0.242   4.5672   2.1453   2.0534
 190  C28   C   CH3   0  -0.667   4.9024   0.9595   2.9521
 190  C29   C   CH3   0  -0.648   5.5226   3.3075   2.3075
 190  H81   H   HCH3  0   0.250  -4.9685  -0.9215  -1.4993
 190  H82   H   HCH3  0   0.247  -6.6130  -0.5209  -0.9955
 190  H83   H   HCH3  0   0.248  -5.2919  -0.4587   0.1540
 190  H2    H   HCR6  0   0.248  -8.0748  -2.1964  -0.1469
 190  H1    H   HCR6  0   0.251  -8.5153  -4.5554   0.4272
 190  H6    H   HCR6  0   0.248  -6.6495  -6.1675   0.5445
 190  H71   H   HCH3  0   0.246  -3.4633  -5.7425  -0.8314
 190  H72   H   HCH3  0   0.243  -3.2797  -5.4425   0.8874
 190  H73   H   HCH3  0   0.244  -4.3708  -6.7029   0.3317
 190  H101  H   HCH2  0   0.265  -2.4244  -3.0171   1.1342
 190  H102  H   HCH2  0   0.256  -3.6532  -1.7570   1.1328
 190  H13   H   HNH1  0   0.399  -1.0161  -1.2824   1.6465
 190  H14   H   HCH1  0   0.271  -0.3534   0.5254  -0.5892
 190  H161  H   HCH2  0   0.254  -0.3200   1.2469   2.3837
 190  H162  H   HCH2  0   0.274  -0.0436   2.3253   1.0262
 190  H42   H   HCR6  0   0.257  -2.4832   0.9911   3.2516
 190  H43   H   HCR6  0   0.268  -4.9149   1.3770   3.0988
 190  H44   H   HCR6  0   0.279  -5.9065   2.2936   1.0375
 190  H46   H   HCR6  0   0.269  -1.9960   2.4662  -0.7340
 190  H23   H   HCH1  0   0.262   1.4453  -0.9765  -0.1041
 190  H38   H   HOH1  0   0.446   1.5350   0.0189   2.5254
 190  H241  H   HCH2  0   0.269   2.0998   1.7965   0.9769
 190  H242  H   HCH2  0   0.273   1.8820   1.4594  -0.7067
 190  H25   H   HCH1  0   0.309   3.8946  -0.2508   0.7847
 190  H32   H   HCR6  0   0.295   5.1044  -2.3932  -0.5106
 190  H33   H   HCR6  0   0.298   7.4024  -3.2855  -0.3613
 190  H35   H   HCR6  0   0.298   8.9231   0.2863  -2.1778
 190  H36   H   HCR6  0   0.297   6.6296   1.2003  -2.3192
 190  H261  H   HCH2  0   0.256   4.3633   2.6607  -0.0313
 190  H262  H   HCH2  0   0.246   5.6550   1.5250   0.3279
 190  H27   H   HCH1  0   0.226   3.5575   2.4891   2.3033
 190  H281  H   HCH3  0   0.237   4.9735   1.2748   3.9939
 190  H282  H   HCH3  0   0.227   4.1457   0.1752   2.9059
 190  H283  H   HCH3  0   0.220   5.8615   0.5154   2.6736
 190  H291  H   HCH3  0   0.218   6.5539   3.0196   2.0899
 190  H292  H   HCH3  0   0.229   5.2780   4.1683   1.6830
 190  H293  H   HCH3  0   0.231   5.4794   3.6306   3.3484
 190  BR17  BR  BR    0  -0.059  -4.7488   3.1109  -1.5611

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
 190  C4    C3    aromatic  1.397  0.020  1.397
 190  C4    C5    aromatic  1.395  0.020  1.395
 190  C4    O9    single    1.369  0.020  1.369
 190  C3    C8    single    1.501  0.020  1.501
 190  C3    C2    aromatic  1.393  0.020  1.393
 190  C8    H81   single    0.970  0.020  1.090
 190  C8    H82   single    0.970  0.020  1.090
 190  C8    H83   single    0.970  0.020  1.090
 190  C2    C1    aromatic  1.386  0.020  1.386
 190  C2    H2    single    0.930  0.020  1.080
 190  C1    C6    aromatic  1.387  0.020  1.387
 190  C1    H1    single    0.930  0.020  1.080
 190  C6    C5    aromatic  1.392  0.020  1.392
 190  C6    H6    single    0.930  0.020  1.080
 190  C5    C7    single    1.501  0.020  1.501
 190  C7    H71   single    0.970  0.020  1.090
 190  C7    H72   single    0.970  0.020  1.090
 190  C7    H73   single    0.970  0.020  1.090
 190  O9    C10   single    1.406  0.020  1.406
 190  C10   C11   single    1.520  0.020  1.520
 190  C10   H101  single    0.970  0.020  1.090
 190  C10   H102  single    0.970  0.020  1.090
 190  C11   O12   double    1.217  0.020  1.217
 190  C11   N13   single    1.346  0.020  1.346
 190  N13   C14   single    1.445  0.020  1.445
 190  N13   H13   single    0.860  0.020  1.020
 190  C14   C16   single    1.538  0.020  1.538
 190  C14   C23   single    1.534  0.020  1.534
 190  C14   H14   single    0.970  0.020  1.090
 190  C16   C15   single    1.503  0.020  1.503
 190  C16   H161  single    0.970  0.020  1.090
 190  C16   H162  single    0.970  0.020  1.090
 190  C15   C42   aromatic  1.391  0.020  1.391
 190  C15   C46   aromatic  1.393  0.020  1.393
 190  C42   C43   aromatic  1.388  0.020  1.388
 190  C42   H42   single    0.930  0.020  1.080
 190  C43   C44   aromatic  1.387  0.020  1.387
 190  C43   H43   single    0.930  0.020  1.080
 190  C44   C45   aromatic  1.387  0.020  1.387
 190  C44   H44   single    0.930  0.020  1.080
 190  BR17  C45   single    1.891  0.020  1.891
 190  C45   C46   aromatic  1.385  0.020  1.385
 190  C46   H46   single    0.930  0.020  1.080
 190  C23   O38   single    1.411  0.020  1.411
 190  C23   C24   single    1.526  0.020  1.526
 190  C23   H23   single    0.970  0.020  1.090
 190  O38   H38   single    0.850  0.020  0.980
 190  C24   C25   single    1.534  0.020  1.534
 190  C24   H241  single    0.970  0.020  1.090
 190  C24   H242  single    0.970  0.020  1.090
 190  C25   S30   single    1.811  0.020  1.811
 190  C25   C26   single    1.528  0.020  1.528
 190  C25   H25   single    0.970  0.020  1.090
 190  S30   O39   double    1.463  0.020  1.463
 190  S30   O40   double    1.464  0.020  1.464
 190  S30   C31   single    1.772  0.020  1.772
 190  C31   C32   aromatic  1.390  0.020  1.390
 190  C31   C36   aromatic  1.388  0.020  1.388
 190  C32   C33   aromatic  1.384  0.020  1.384
 190  C32   H32   single    0.930  0.020  1.080
 190  C33   C34   aromatic  1.384  0.020  1.384
 190  C33   H33   single    0.930  0.020  1.080
 190  C34   F37   single    1.335  0.020  1.335
 190  C34   C35   aromatic  1.383  0.020  1.383
 190  C35   C36   aromatic  1.385  0.020  1.385
 190  C35   H35   single    0.930  0.020  1.080
 190  C36   H36   single    0.930  0.020  1.080
 190  C26   C27   single    1.534  0.020  1.534
 190  C26   H261  single    0.970  0.020  1.090
 190  C26   H262  single    0.970  0.020  1.090
 190  C27   C28   single    1.525  0.020  1.525
 190  C27   C29   single    1.526  0.020  1.526
 190  C27   H27   single    0.970  0.020  1.090
 190  C28   H281  single    0.970  0.020  1.090
 190  C28   H282  single    0.970  0.020  1.090
 190  C28   H283  single    0.970  0.020  1.090
 190  C29   H291  single    0.970  0.020  1.090
 190  C29   H292  single    0.970  0.020  1.090
 190  C29   H293  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
 190  O9    C4   C5    118.26  3.000
 190  O9    C4   C3    119.46  3.000
 190  C5    C4   C3    122.23  3.000
 190  C2    C3   C8    120.88  3.000
 190  C2    C3   C4    117.86  3.000
 190  C8    C3   C4    121.26  3.000
 190  H83   C8   H82   106.90  3.000
 190  H83   C8   H81   106.46  3.000
 190  H82   C8   H81   108.36  3.000
 190  H83   C8   C3    111.83  3.000
 190  H82   C8   C3    110.75  3.000
 190  H81   C8   C3    112.28  3.000
 190  H2    C2   C1    119.85  3.000
 190  H2    C2   C3    119.11  3.000
 190  C1    C2   C3    121.04  3.000
 190  H1    C1   C6    120.05  3.000
 190  H1    C1   C2    120.05  3.000
 190  C6    C1   C2    119.90  3.000
 190  H6    C6   C5    119.26  3.000
 190  H6    C6   C1    119.87  3.000
 190  C5    C6   C1    120.87  3.000
 190  C7    C5   C6    121.16  3.000
 190  C7    C5   C4    120.74  3.000
 190  C6    C5   C4    118.09  3.000
 190  H73   C7   H72   107.39  3.000
 190  H73   C7   H71   107.73  3.000
 190  H72   C7   H71   107.02  3.000
 190  H73   C7   C5    110.59  3.000
 190  H72   C7   C5    112.13  3.000
 190  H71   C7   C5    111.75  3.000
 190  C10   O9   C4    115.89  3.000
 190  H102  C10  H101  106.74  3.000
 190  H102  C10  C11   107.48  3.000
 190  H101  C10  C11   110.78  3.000
 190  H102  C10  O9    111.78  3.000
 190  H101  C10  O9    111.02  3.000
 190  C11   C10  O9    108.98  3.000
 190  N13   C11  O12   124.33  3.000
 190  N13   C11  C10   113.51  3.000
 190  O12   C11  C10   122.13  3.000
 190  H13   N13  C14   117.21  3.000
 190  H13   N13  C11   118.65  3.000
 190  C14   N13  C11   123.36  3.000
 190  H14   C14  C23   107.07  3.000
 190  H14   C14  C16   108.56  3.000
 190  C23   C14  C16   113.64  3.000
 190  H14   C14  N13   106.77  3.000
 190  C23   C14  N13   110.08  3.000
 190  C16   C14  N13   110.41  3.000
 190  H162  C16  H161  106.86  3.000
 190  H162  C16  C15   109.77  3.000
 190  H161  C16  C15   108.85  3.000
 190  H162  C16  C14   109.20  3.000
 190  H161  C16  C14   110.45  3.000
 190  C15   C16  C14   111.60  3.000
 190  C46   C15  C42   118.94  3.000
 190  C46   C15  C16   120.03  3.000
 190  C42   C15  C16   120.99  3.000
 190  H42   C42  C43   119.71  3.000
 190  H42   C42  C15   119.57  3.000
 190  C43   C42  C15   120.73  3.000
 190  H43   C43  C44   119.36  3.000
 190  H43   C43  C42   120.07  3.000
 190  C44   C43  C42   120.57  3.000
 190  H44   C44  C45   121.27  3.000
 190  H44   C44  C43   120.36  3.000
 190  C45   C44  C43   118.37  3.000
 190  C46   C45  BR17  119.18  3.000
 190  C46   C45  C44   121.70  3.000
 190  BR17  C45  C44   119.12  3.000
 190  H46   C46  C45   120.52  3.000
 190  H46   C46  C15   119.78  3.000
 190  C45   C46  C15   119.70  3.000
 190  H23   C23  C24   109.10  3.000
 190  H23   C23  O38   105.30  3.000
 190  C24   C23  O38   112.06  3.000
 190  H23   C23  C14   106.60  3.000
 190  C24   C23  C14   111.30  3.000
 190  O38   C23  C14   112.11  3.000
 190  H38   O38  C23   109.49  3.000
 190  H242  C24  H241  104.56  3.000
 190  H242  C24  C25   110.65  3.000
 190  H241  C24  C25   107.40  3.000
 190  H242  C24  C23   109.87  3.000
 190  H241  C24  C23   109.30  3.000
 190  C25   C24  C23   114.56  3.000
 190  H25   C25  C26   110.42  3.000
 190  H25   C25  S30   104.21  3.000
 190  C26   C25  S30   109.67  3.000
 190  H25   C25  C24   110.48  3.000
 190  C26   C25  C24   113.17  3.000
 190  S30   C25  C24   108.50  3.000
 190  C31   S30  O40   107.63  3.000
 190  C31   S30  O39   108.39  3.000
 190  O40   S30  O39   118.20  3.000
 190  C31   S30  C25   104.51  3.000
 190  O40   S30  C25   108.57  3.000
 190  O39   S30  C25   108.69  3.000
 190  C36   C31  C32   121.28  3.000
 190  C36   C31  S30   119.99  3.000
 190  C32   C31  S30   118.72  3.000
 190  H32   C32  C33   119.33  3.000
 190  H32   C32  C31   121.15  3.000
 190  C33   C32  C31   119.52  3.000
 190  H33   C33  C34   120.57  3.000
 190  H33   C33  C32   120.91  3.000
 190  C34   C33  C32   118.52  3.000
 190  C35   C34  F37   118.67  3.000
 190  C35   C34  C33   122.63  3.000
 190  F37   C34  C33   118.70  3.000
 190  H35   C35  C36   120.79  3.000
 190  H35   C35  C34   120.59  3.000
 190  C36   C35  C34   118.62  3.000
 190  H36   C36  C35   119.60  3.000
 190  H36   C36  C31   120.97  3.000
 190  C35   C36  C31   119.43  3.000
 190  H262  C26  H261  106.89  3.000
 190  H262  C26  C27   107.26  3.000
 190  H261  C26  C27   109.28  3.000
 190  H262  C26  C25   109.98  3.000
 190  H261  C26  C25   108.91  3.000
 190  C27   C26  C25   114.26  3.000
 190  H27   C27  C29   107.46  3.000
 190  H27   C27  C28   108.18  3.000
 190  C29   C27  C28   110.88  3.000
 190  H27   C27  C26   109.05  3.000
 190  C29   C27  C26   108.81  3.000
 190  C28   C27  C26   112.33  3.000
 190  H283  C28  H282  107.80  3.000
 190  H283  C28  H281  107.68  3.000
 190  H282  C28  H281  107.07  3.000
 190  H283  C28  C27   111.01  3.000
 190  H282  C28  C27   112.44  3.000
 190  H281  C28  C27   110.64  3.000
 190  H293  C29  H292  107.67  3.000
 190  H293  C29  H291  107.79  3.000
 190  H292  C29  H291  107.78  3.000
 190  H293  C29  C27   111.09  3.000
 190  H292  C29  C27   111.42  3.000
 190  H291  C29  C27   110.93  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
 190  CONST_01  C1    C2   C3   C4      0.00   0.0  0
 190  CONST_02  C1    C6   C5   C4      0.00   0.0  0
 190  CONST_03  C6    C5   C4   C3      0.00   0.0  0
 190  CONST_04  C6    C1   C2   C3      0.00   0.0  0
 190  CONST_05  C5    C4   C3   C2      0.00   0.0  0
 190  CONST_06  C5    C6   C1   C2      0.00   0.0  0
 190  CONST_07  C44   C43  C42  C15     0.00   0.0  0
 190  CONST_08  C44   C45  C46  C15     0.00   0.0  0
 190  CONST_09  C45   C46  C15  C42     0.00   0.0  0
 190  CONST_10  C45   C44  C43  C42     0.00   0.0  0
 190  CONST_11  C46   C15  C42  C43     0.00   0.0  0
 190  CONST_12  C46   C45  C44  C43     0.00   0.0  0
 190  CONST_13  C34   C33  C32  C31     0.00   0.0  0
 190  CONST_14  C34   C35  C36  C31     0.00   0.0  0
 190  CONST_15  C35   C36  C31  C32     0.00   0.0  0
 190  CONST_16  C35   C34  C33  C32     0.00   0.0  0
 190  CONST_17  C36   C31  C32  C33     0.00   0.0  0
 190  CONST_18  C36   C35  C34  C33     0.00   0.0  0
 190  CONST_19  C7    C5   C4   C3    180.00   0.0  0
 190  CONST_20  C5    C4   C3   C8    180.00   0.0  0
 190  CONST_21  C1    C2   C3   C8    180.00   0.0  0
 190  CONST_22  O9    C4   C3   C2    180.00   0.0  0
 190  CONST_23  C7    C5   C6   C1    180.00   0.0  0
 190  CONST_24  O9    C4   C5   C6    180.00   0.0  0
 190  CONST_25  C43   C42  C15  C16   180.00   0.0  0
 190  CONST_26  C45   C46  C15  C16   180.00   0.0  0
 190  CONST_27  BR17  C45  C46  C15   180.00   0.0  0
 190  CONST_28  BR17  C45  C44  C43   180.00   0.0  0
 190  CONST_29  C33   C32  C31  S30   180.00   0.0  0
 190  CONST_30  C35   C36  C31  S30   180.00   0.0  0
 190  CONST_31  F37   C34  C33  C32   180.00   0.0  0
 190  CONST_32  C36   C35  C34  F37   180.00   0.0  0
 190  CONST_33  H2    C2   C3   C4    180.00   0.0  0
 190  CONST_34  H6    C6   C5   C4    180.00   0.0  0
 190  CONST_35  H1    C1   C2   C3    180.00   0.0  0
 190  CONST_36  H43   C43  C42  C15   180.00   0.0  0
 190  CONST_37  H46   C46  C15  C42   180.00   0.0  0
 190  CONST_38  H44   C44  C43  C42   180.00   0.0  0
 190  CONST_39  H42   C42  C43  C44   180.00   0.0  0
 190  CONST_40  H33   C33  C32  C31   180.00   0.0  0
 190  CONST_41  H35   C35  C36  C31   180.00   0.0  0
 190  CONST_42  H36   C36  C31  C32   180.00   0.0  0
 190  CONST_43  H32   C32  C33  C34   180.00   0.0  0
 190  CONST_44  C14   N13  C11  C10   180.00   0.0  0
 190  CONST_45  C14   N13  C11  O12     0.00   0.0  0
 190  CONST_46  H13   N13  C11  C10     0.00   0.0  0
 190  Var_01    C42   C15  C16  C14   107.66  30.0  2
 190  Var_02    C32   C31  S30  C25    77.39  30.0  2
 190  Var_03    H81   C8   C3   C4     41.93  30.0  2
 190  Var_04    H71   C7   C5   C4    -57.58  30.0  2
 190  Var_05    C11   C10  O9   C4   -148.07  30.0  3
 190  Var_06    O12   C11  C10  O9     19.83  30.0  3
 190  Var_07    C28   C27  C26  C25    57.30  30.0  3
 190  Var_08    H281  C28  C27  C26   173.37  30.0  3
 190  Var_09    H291  C29  C27  C26   -62.95  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
 190  chir_01  C14  N13  C16  C23  negativ
 190  chir_02  C23  O38  C14  C24  negativ
 190  chir_03  C25  S30  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
 190  plan-1  C4    0.020
 190  plan-1  C3    0.020
 190  plan-1  C8    0.020
 190  plan-1  C2    0.020
 190  plan-1  C1    0.020
 190  plan-1  C6    0.020
 190  plan-1  C5    0.020
 190  plan-1  C7    0.020
 190  plan-1  O9    0.020
 190  plan-1  H2    0.020
 190  plan-1  H1    0.020
 190  plan-1  H6    0.020
 190  plan-2  C16   0.020
 190  plan-2  C15   0.020
 190  plan-2  C42   0.020
 190  plan-2  C43   0.020
 190  plan-2  C44   0.020
 190  plan-2  C45   0.020
 190  plan-2  C46   0.020
 190  plan-2  H42   0.020
 190  plan-2  H43   0.020
 190  plan-2  H44   0.020
 190  plan-2  H46   0.020
 190  plan-2  BR17  0.020
 190  plan-3  S30   0.020
 190  plan-3  C31   0.020
 190  plan-3  C32   0.020
 190  plan-3  C33   0.020
 190  plan-3  C34   0.020
 190  plan-3  F37   0.020
 190  plan-3  C35   0.020
 190  plan-3  C36   0.020
 190  plan-3  H32   0.020
 190  plan-3  H33   0.020
 190  plan-3  H35   0.020
 190  plan-3  H36   0.020
 190  plan-4  C10   0.020
 190  plan-4  C11   0.020
 190  plan-4  O12   0.020
 190  plan-4  N13   0.020
 190  plan-4  C14   0.020
 190  plan-4  H13   0.020

