# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 17:10:18 2020
#   Inital geometry file: a 183 line input string
#   Ligand name: (3aS,5R,6aR)-2-oxohexahydro-2H-cyclopenta[d][1,3]oxazol-5-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]3C[C@@H]4NC(=O)O[C@@H]4C3
#
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
 J0S  J0S  '(3aS,5R,6aR)-2-oxohexahydro-2H-cyclopenta[d][1,3]oxazol-5-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate'  ligand  77  40  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_J0S
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
 J0S  O39  O  O2    0  -0.460  -3.3425   5.6363   1.6791
 J0S  C40  C  CH3   0  -0.442  -2.0718   6.1720   2.0063
 J0S  C2   C  CR6   0   0.404  -3.4054   4.5154   0.9534
 J0S  C3   C  CR16  0  -0.376  -2.2892   3.8234   0.4792
 J0S  C4   C  CR16  0  -0.203  -2.4588   2.6685  -0.2651
 J0S  C5   C  CR6   0  -0.229  -3.7325   2.1953  -0.5433
 J0S  C6   C  CR16  0  -0.223  -4.8492   2.8865  -0.0806
 J0S  C7   C  CR16  0  -0.334  -4.6867   4.0357   0.6650
 J0S  S8   S  S     0   1.385  -3.9355   0.7228  -1.5005
 J0S  O9   O  OS    0  -0.651  -5.3224   0.7127  -1.9452
 J0S  O10  O  OS    0  -0.658  -2.8766   0.6669  -2.4995
 J0S  N11  N  N     0  -0.582  -3.6954  -0.5382  -0.4843
 J0S  C12  C  CH2   0  -0.293  -4.5993  -0.6903   0.6521
 J0S  C13  C  CH1   0  -0.228  -5.8360  -1.5485   0.3880
 J0S  C14  C  CH3   0  -0.668  -5.4717  -2.9482  -0.0913
 J0S  C15  C  CH3   0  -0.659  -6.6722  -1.6107   1.6618
 J0S  C16  C  CH2   0  -0.332  -2.5150  -1.3829  -0.5918
 J0S  C17  C  CH1   0   0.002  -1.2350  -0.7626  -0.0351
 J0S  O18  O  OH1   0  -0.654  -1.4083  -0.2038   1.2450
 J0S  C19  C  CH1   0  -0.087  -0.0569  -1.7485  -0.0865
 J0S  N20  N  NH1   0  -0.663   1.1553  -1.0414   0.2520
 J0S  C21  C  C     0   0.767   2.3048  -1.1780  -0.4349
 J0S  O22  O  O     0  -0.507   2.4346  -1.7566  -1.4921
 J0S  O23  O  O2    0  -0.494   3.3041  -0.5528   0.2048
 J0S  C24  C  CH1   0   0.028   4.5974  -0.5966  -0.3790
 J0S  C25  C  CH2   0  -0.502   4.7946   0.3853  -1.5314
 J0S  C26  C  CR15  0   0.016   6.3112   0.4979  -1.6203
 J0S  O27  O  O     0  -0.475   6.7584   1.8168  -1.9281
 J0S  C28  C  CR5   0   0.670   7.4297   2.3461  -0.8880
 J0S  O41  O  O     0  -0.497   7.8819   3.4662  -0.9236
 J0S  N29  N  NR15  0  -0.664   7.4893   1.4478   0.1092
 J0S  C30  C  CR15  0  -0.081   6.8512   0.1968  -0.1945
 J0S  C31  C  CH2   0  -0.473   5.6247  -0.1494   0.6552
 J0S  C32  C  CH2   0  -0.556  -0.2384  -2.9770   0.8233
 J0S  C33  C  CR16  0  -0.296   0.9921  -4.8766  -0.2689
 J0S  C34  C  CR16  0  -0.241   2.0973  -5.7055  -0.3962
 J0S  C35  C  CR16  0  -0.271   3.1702  -5.5752   0.4766
 J0S  C36  C  CR16  0  -0.237   3.1245  -4.6157   1.4787
 J0S  C37  C  CR16  0  -0.307   2.0134  -3.7923   1.6051
 J0S  C38  C  CR6   0   0.151   0.9356  -3.9094   0.7314
 J0S  H1   H  HCH3  0   0.266  -2.2592   7.0661   2.5944
 J0S  H2   H  HCH3  0   0.236  -1.4786   5.4744   2.6016
 J0S  H3   H  HCH3  0   0.235  -1.5067   6.4492   1.1134
 J0S  H4   H  HCR6  0   0.293  -1.2838   4.1684   0.6740
 J0S  H5   H  HCR6  0   0.281  -1.5791   2.1581  -0.6315
 J0S  H6   H  HCR6  0   0.285  -5.8484   2.5384  -0.3019
 J0S  H7   H  HCR6  0   0.277  -5.5531   4.5757   1.0245
 J0S  H8   H  HCH2  0   0.251  -4.0231  -1.1298   1.4692
 J0S  H9   H  HCH2  0   0.258  -4.9050   0.2957   1.0150
 J0S  H10  H  HCH1  0   0.232  -6.4289  -1.0590  -0.3890
 J0S  H11  H  HCH3  0   0.237  -6.3699  -3.5413  -0.2684
 J0S  H12  H  HCH3  0   0.235  -4.9085  -2.9268  -1.0255
 J0S  H13  H  HCH3  0   0.213  -4.8707  -3.4761   0.6544
 J0S  H14  H  HCH3  0   0.228  -6.9632  -0.6159   2.0040
 J0S  H15  H  HCH3  0   0.233  -7.5856  -2.1844   1.5002
 J0S  H16  H  HCH3  0   0.217  -6.1186  -2.0926   2.4713
 J0S  H17  H  HCH2  0   0.264  -2.7719  -2.2991  -0.0584
 J0S  H18  H  HCH2  0   0.276  -2.3489  -1.6850  -1.6260
 J0S  H19  H  HCH1  0   0.261  -0.9529   0.0729  -0.6810
 J0S  H20  H  HOH1  0   0.451  -1.7002  -0.8846   1.8608
 J0S  H21  H  HCH1  0   0.272   0.0417  -2.0924  -1.1177
 J0S  H22  H  HNH1  0   0.393   1.1876  -0.5832   1.1504
 J0S  H23  H  HCH1  0   0.251   4.8203  -1.6154  -0.7097
 J0S  H24  H  HCH2  0   0.271   4.3380   0.0613  -2.4647
 J0S  H25  H  HCH2  0   0.257   4.3638   1.3520  -1.2534
 J0S  H26  H  HCR5  0   0.278   6.7245  -0.1814  -2.3660
 J0S  H27  H  HNR5  0   0.414   7.9987   1.6297   0.9581
 J0S  H28  H  HCR5  0   0.283   7.5720  -0.6222  -0.2004
 J0S  H29  H  HCH2  0   0.254   5.2634   0.7483   1.1628
 J0S  H30  H  HCH2  0   0.265   5.8272  -0.9095   1.4089
 J0S  H31  H  HCH2  0   0.250  -0.3679  -2.6549   1.8604
 J0S  H32  H  HCH2  0   0.262  -1.1495  -3.5076   0.5408
 J0S  H34  H  HCR6  0   0.252   2.1214  -6.4540  -1.1778
 J0S  H35  H  HCR6  0   0.251   4.0340  -6.2201   0.3784
 J0S  H36  H  HCR6  0   0.250   3.9540  -4.5078   2.1657
 J0S  H37  H  HCR6  0   0.246   1.9873  -3.0502   2.3944
 J0S  H33  H  HCR6  0   0.243   0.1615  -4.9828  -0.9581

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
 J0S  C36  C35  aromatic  1.388  0.020  1.388
 J0S  C36  C37  aromatic  1.389  0.020  1.389
 J0S  C35  C34  aromatic  1.389  0.020  1.389
 J0S  C37  C38  aromatic  1.392  0.020  1.392
 J0S  C34  C33  aromatic  1.387  0.020  1.387
 J0S  C3   C2   aromatic  1.396  0.020  1.396
 J0S  C3   C4   aromatic  1.384  0.020  1.384
 J0S  O39  C2   single    1.337  0.020  1.337
 J0S  O39  C40  single    1.417  0.020  1.417
 J0S  C2   C7   aromatic  1.398  0.020  1.398
 J0S  C4   C5   aromatic  1.387  0.020  1.387
 J0S  C38  C33  aromatic  1.393  0.020  1.393
 J0S  C38  C32  single    1.502  0.020  1.502
 J0S  O9   S8   double    1.456  0.020  1.456
 J0S  C7   C6   aromatic  1.379  0.020  1.379
 J0S  C5   C6   aromatic  1.392  0.020  1.392
 J0S  C5   S8   single    1.768  0.020  1.768
 J0S  C32  C19  single    1.539  0.020  1.539
 J0S  S8   O10  double    1.457  0.020  1.457
 J0S  S8   N11  single    1.637  0.020  1.637
 J0S  C19  N20  single    1.444  0.020  1.444
 J0S  C19  C17  single    1.537  0.020  1.537
 J0S  N29  C28  single    1.343  0.020  1.343
 J0S  N29  C30  single    1.437  0.020  1.437
 J0S  C16  N11  single    1.455  0.020  1.455
 J0S  C16  C17  single    1.527  0.020  1.527
 J0S  N11  C12  single    1.460  0.020  1.460
 J0S  O41  C28  double    1.209  0.020  1.209
 J0S  N20  C21  single    1.346  0.020  1.346
 J0S  C17  O18  single    1.407  0.020  1.407
 J0S  C28  O27  single    1.346  0.020  1.346
 J0S  C30  C31  single    1.532  0.020  1.532
 J0S  C30  C26  single    1.554  0.020  1.554
 J0S  O22  C21  double    1.212  0.020  1.212
 J0S  C31  C24  single    1.525  0.020  1.525
 J0S  C21  O23  single    1.341  0.020  1.341
 J0S  C12  C13  single    1.528  0.020  1.528
 J0S  O23  C24  single    1.420  0.020  1.420
 J0S  O27  C26  single    1.426  0.020  1.426
 J0S  C24  C25  single    1.527  0.020  1.527
 J0S  C26  C25  single    1.523  0.020  1.523
 J0S  C14  C13  single    1.524  0.020  1.524
 J0S  C13  C15  single    1.525  0.020  1.525
 J0S  C40  H1   single    0.970  0.020  1.090
 J0S  C40  H2   single    0.970  0.020  1.090
 J0S  C40  H3   single    0.970  0.020  1.090
 J0S  C3   H4   single    0.930  0.020  1.080
 J0S  C4   H5   single    0.930  0.020  1.080
 J0S  C6   H6   single    0.930  0.020  1.080
 J0S  C7   H7   single    0.930  0.020  1.080
 J0S  C12  H8   single    0.970  0.020  1.090
 J0S  C12  H9   single    0.970  0.020  1.090
 J0S  C13  H10  single    0.970  0.020  1.090
 J0S  C14  H11  single    0.970  0.020  1.090
 J0S  C14  H12  single    0.970  0.020  1.090
 J0S  C14  H13  single    0.970  0.020  1.090
 J0S  C15  H14  single    0.970  0.020  1.090
 J0S  C15  H15  single    0.970  0.020  1.090
 J0S  C15  H16  single    0.970  0.020  1.090
 J0S  C16  H17  single    0.970  0.020  1.090
 J0S  C16  H18  single    0.970  0.020  1.090
 J0S  C17  H19  single    0.970  0.020  1.090
 J0S  O18  H20  single    0.850  0.020  0.980
 J0S  C19  H21  single    0.970  0.020  1.090
 J0S  N20  H22  single    0.860  0.020  1.020
 J0S  C24  H23  single    0.970  0.020  1.090
 J0S  C25  H24  single    0.970  0.020  1.090
 J0S  C25  H25  single    0.970  0.020  1.090
 J0S  C26  H26  single    0.970  0.020  1.090
 J0S  N29  H27  single    0.860  0.020  1.020
 J0S  C30  H28  single    0.970  0.020  1.090
 J0S  C31  H29  single    0.970  0.020  1.090
 J0S  C31  H30  single    0.970  0.020  1.090
 J0S  C32  H31  single    0.970  0.020  1.090
 J0S  C32  H32  single    0.970  0.020  1.090
 J0S  C33  H33  single    0.930  0.020  1.080
 J0S  C34  H34  single    0.930  0.020  1.080
 J0S  C35  H35  single    0.930  0.020  1.080
 J0S  C36  H36  single    0.930  0.020  1.080
 J0S  C37  H37  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
 J0S  C2   O39  C40  118.98  3.000
 J0S  H3   C40  H2   109.06  3.000
 J0S  H3   C40  H1   108.83  3.000
 J0S  H2   C40  H1   108.92  3.000
 J0S  H3   C40  O39  111.78  3.000
 J0S  H2   C40  O39  111.80  3.000
 J0S  H1   C40  O39  106.34  3.000
 J0S  C7   C2   C3   119.50  3.000
 J0S  C7   C2   O39  116.29  3.000
 J0S  C3   C2   O39  124.21  3.000
 J0S  H4   C3   C4   118.50  3.000
 J0S  H4   C3   C2   121.62  3.000
 J0S  C4   C3   C2   119.88  3.000
 J0S  H5   C4   C5   121.22  3.000
 J0S  H5   C4   C3   118.45  3.000
 J0S  C5   C4   C3   120.33  3.000
 J0S  S8   C5   C6   120.08  3.000
 J0S  S8   C5   C4   119.88  3.000
 J0S  C6   C5   C4   120.03  3.000
 J0S  H6   C6   C7   119.20  3.000
 J0S  H6   C6   C5   120.89  3.000
 J0S  C7   C6   C5   119.91  3.000
 J0S  H7   C7   C6   120.06  3.000
 J0S  H7   C7   C2   119.59  3.000
 J0S  C6   C7   C2   120.35  3.000
 J0S  N11  S8   O10  106.83  3.000
 J0S  N11  S8   O9   108.89  3.000
 J0S  O10  S8   O9   118.85  3.000
 J0S  N11  S8   C5   106.77  3.000
 J0S  O10  S8   C5   108.65  3.000
 J0S  O9   S8   C5   106.29  3.000
 J0S  C16  N11  C12  119.94  3.000
 J0S  C12  N11  S8   118.20  3.000
 J0S  C16  N11  S8   121.34  3.000
 J0S  H9   C12  H8   105.18  3.000
 J0S  H9   C12  C13  109.71  3.000
 J0S  H8   C12  C13  109.29  3.000
 J0S  H9   C12  N11  109.70  3.000
 J0S  H8   C12  N11  107.31  3.000
 J0S  C13  C12  N11  115.16  3.000
 J0S  H10  C13  C15  108.34  3.000
 J0S  H10  C13  C14  108.51  3.000
 J0S  C15  C13  C14  110.88  3.000
 J0S  H10  C13  C12  108.07  3.000
 J0S  C15  C13  C12  108.80  3.000
 J0S  C14  C13  C12  112.13  3.000
 J0S  H13  C14  H12  108.04  3.000
 J0S  H13  C14  H11  107.50  3.000
 J0S  H12  C14  H11  107.25  3.000
 J0S  H13  C14  C13  111.12  3.000
 J0S  H12  C14  C13  112.01  3.000
 J0S  H11  C14  C13  110.71  3.000
 J0S  H16  C15  H15  107.58  3.000
 J0S  H16  C15  H14  107.75  3.000
 J0S  H15  C15  H14  107.61  3.000
 J0S  H16  C15  C13  111.04  3.000
 J0S  H15  C15  C13  110.91  3.000
 J0S  H14  C15  C13  111.77  3.000
 J0S  H18  C16  H17  105.49  3.000
 J0S  H18  C16  C17  109.30  3.000
 J0S  H17  C16  C17  111.11  3.000
 J0S  H18  C16  N11  110.76  3.000
 J0S  H17  C16  N11  105.10  3.000
 J0S  C17  C16  N11  114.64  3.000
 J0S  H19  C17  C19  105.82  3.000
 J0S  H19  C17  O18  105.42  3.000
 J0S  C19  C17  O18  112.30  3.000
 J0S  H19  C17  C16  108.14  3.000
 J0S  O18  C17  C16  112.92  3.000
 J0S  C19  C17  C16  111.69  3.000
 J0S  H20  O18  C17  109.77  3.000
 J0S  H21  C19  C32  108.51  3.000
 J0S  H21  C19  N20  107.45  3.000
 J0S  C32  C19  N20  110.57  3.000
 J0S  H21  C19  C17  107.64  3.000
 J0S  N20  C19  C17  108.76  3.000
 J0S  C32  C19  C17  113.69  3.000
 J0S  H22  N20  C21  118.23  3.000
 J0S  H22  N20  C19  117.27  3.000
 J0S  C21  N20  C19  123.21  3.000
 J0S  O23  C21  O22  123.97  3.000
 J0S  O23  C21  N20  110.22  3.000
 J0S  O22  C21  N20  125.80  3.000
 J0S  C24  O23  C21  117.92  3.000
 J0S  H23  C24  C31  109.94  3.000
 J0S  H23  C24  C25  110.14  3.000
 J0S  C31  C24  C25  103.67  3.000
 J0S  H23  C24  O23  109.79  3.000
 J0S  C25  C24  O23  114.09  3.000
 J0S  C31  C24  O23  109.02  3.000
 J0S  H25  C25  H24  108.40  3.000
 J0S  H25  C25  C26  109.97  3.000
 J0S  H24  C25  C26  112.93  3.000
 J0S  H25  C25  C24  109.00  3.000
 J0S  H24  C25  C24  113.68  3.000
 J0S  C26  C25  C24  102.72  3.000
 J0S  H26  C26  C30  112.03  3.000
 J0S  H26  C26  O27  108.05  3.000
 J0S  C30  C26  O27  105.56  3.000
 J0S  H26  C26  C25  111.80  3.000
 J0S  O27  C26  C25  113.14  3.000
 J0S  C30  C26  C25  106.14  3.000
 J0S  C28  O27  C26  110.68  3.000
 J0S  N29  C28  O41  128.68  3.000
 J0S  O41  C28  O27  121.88  3.000
 J0S  N29  C28  O27  109.43  3.000
 J0S  H27  N29  C30  124.08  3.000
 J0S  H27  N29  C28  121.85  3.000
 J0S  C30  N29  C28  113.93  3.000
 J0S  H28  C30  C31  111.24  3.000
 J0S  H28  C30  N29  111.18  3.000
 J0S  C31  C30  N29  115.80  3.000
 J0S  H28  C30  C26  111.72  3.000
 J0S  C31  C30  C26  105.94  3.000
 J0S  N29  C30  C26  100.34  3.000
 J0S  H30  C31  H29  108.26  3.000
 J0S  H30  C31  C30  113.12  3.000
 J0S  H29  C31  C30  109.68  3.000
 J0S  H30  C31  C24  112.94  3.000
 J0S  H29  C31  C24  109.46  3.000
 J0S  C30  C31  C24  103.27  3.000
 J0S  H32  C32  H31  106.84  3.000
 J0S  H32  C32  C38  109.56  3.000
 J0S  H31  C32  C38  109.48  3.000
 J0S  H32  C32  C19  109.47  3.000
 J0S  H31  C32  C19  109.84  3.000
 J0S  C38  C32  C19  111.54  3.000
 J0S  H33  C33  C38  119.57  3.000
 J0S  H33  C33  C34  119.55  3.000
 J0S  C38  C33  C34  120.88  3.000
 J0S  H34  C34  C35  120.08  3.000
 J0S  H34  C34  C33  119.81  3.000
 J0S  C35  C34  C33  120.10  3.000
 J0S  H35  C35  C36  120.24  3.000
 J0S  H35  C35  C34  120.23  3.000
 J0S  C36  C35  C34  119.53  3.000
 J0S  H36  C36  C37  119.75  3.000
 J0S  H36  C36  C35  120.12  3.000
 J0S  C37  C36  C35  120.13  3.000
 J0S  H37  C37  C38  119.73  3.000
 J0S  H37  C37  C36  119.45  3.000
 J0S  C38  C37  C36  120.82  3.000
 J0S  C37  C38  C33  118.54  3.000
 J0S  C33  C38  C32  120.45  3.000
 J0S  C37  C38  C32  120.96  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
 J0S  CONST_01  C5   C4   C3   C2      0.00   0.0  0
 J0S  CONST_02  C5   C6   C7   C2      0.00   0.0  0
 J0S  CONST_03  C6   C7   C2   C3      0.00   0.0  0
 J0S  CONST_04  C6   C5   C4   C3      0.00   0.0  0
 J0S  CONST_05  C7   C2   C3   C4      0.00   0.0  0
 J0S  CONST_06  C7   C6   C5   C4      0.00   0.0  0
 J0S  CONST_07  C36  C35  C34  C33     0.00   0.0  0
 J0S  CONST_08  C36  C37  C38  C33     0.00   0.0  0
 J0S  CONST_09  C37  C36  C35  C34     0.00   0.0  0
 J0S  CONST_10  C37  C38  C33  C34     0.00   0.0  0
 J0S  CONST_11  C38  C37  C36  C35     0.00   0.0  0
 J0S  CONST_12  C38  C33  C34  C35     0.00   0.0  0
 J0S  CONST_13  C4   C3   C2   O39   180.00   0.0  0
 J0S  CONST_14  C6   C7   C2   O39   180.00   0.0  0
 J0S  CONST_15  S8   C5   C4   C3    180.00   0.0  0
 J0S  CONST_16  S8   C5   C6   C7    180.00   0.0  0
 J0S  CONST_17  C36  C37  C38  C32   180.00   0.0  0
 J0S  CONST_18  C34  C33  C38  C32   180.00   0.0  0
 J0S  CONST_19  H5   C4   C3   C2    180.00   0.0  0
 J0S  CONST_20  H6   C6   C7   C2    180.00   0.0  0
 J0S  CONST_21  H7   C7   C2   C3    180.00   0.0  0
 J0S  CONST_22  H4   C3   C4   C5    180.00   0.0  0
 J0S  CONST_23  H35  C35  C34  C33   180.00   0.0  0
 J0S  CONST_24  H37  C37  C38  C33   180.00   0.0  0
 J0S  CONST_25  H36  C36  C35  C34   180.00   0.0  0
 J0S  CONST_26  H33  C33  C34  C35   180.00   0.0  0
 J0S  CONST_27  H34  C34  C35  C36   180.00   0.0  0
 J0S  Var_01    N29  C28  O27  C26     1.21  30.0  1
 J0S  Var_02    C30  N29  C28  O27     0.50  30.0  1
 J0S  Var_03    C3   C2   O39  C40    -0.33  30.0  2
 J0S  Var_04    O9   S8   C5   C4   -163.59  30.0  2
 J0S  Var_05    C37  C38  C32  C19    91.70  30.0  1
 J0S  Var_06    C16  N11  S8   C5   -110.04  30.0  3
 J0S  Var_07    H1   C40  O39  C2   -179.75  30.0  3
 J0S  Var_08    C17  C16  N11  S8     76.55  30.0  1
 J0S  Var_09    C13  C12  N11  S8     90.41  30.0  3
 J0S  Var_10    C14  C13  C12  N11    56.95  30.0  3
 J0S  Var_11    O22  C21  N20  C19     9.74  30.0  2
 J0S  Var_12    H11  C14  C13  C12   179.76  30.0  3
 J0S  Var_13    H14  C15  C13  C12    57.70  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
 J0S  chir_01  C17  C19  C16  O18  negativ
 J0S  chir_02  C19  N20  C32  C17  negativ
 J0S  chir_03  C24  O23  C25  C31  negativ
 J0S  chir_04  C26  O27  C30  C25  negativ
 J0S  chir_05  C30  N29  C31  C26  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
 J0S  plan-1  O39  0.020
 J0S  plan-1  C2   0.020
 J0S  plan-1  C3   0.020
 J0S  plan-1  C4   0.020
 J0S  plan-1  C5   0.020
 J0S  plan-1  C6   0.020
 J0S  plan-1  C7   0.020
 J0S  plan-1  S8   0.020
 J0S  plan-1  H4   0.020
 J0S  plan-1  H5   0.020
 J0S  plan-1  H6   0.020
 J0S  plan-1  H7   0.020
 J0S  plan-2  C32  0.020
 J0S  plan-2  C33  0.020
 J0S  plan-2  C34  0.020
 J0S  plan-2  C35  0.020
 J0S  plan-2  C36  0.020
 J0S  plan-2  C37  0.020
 J0S  plan-2  C38  0.020
 J0S  plan-2  H34  0.020
 J0S  plan-2  H35  0.020
 J0S  plan-2  H36  0.020
 J0S  plan-2  H37  0.020
 J0S  plan-2  H33  0.020
 J0S  plan-3  C28  0.020
 J0S  plan-3  N29  0.020
 J0S  plan-3  C30  0.020
 J0S  plan-3  H27  0.020
 J0S  plan-4  O27  0.020
 J0S  plan-4  C28  0.020
 J0S  plan-4  O41  0.020
 J0S  plan-4  N29  0.020
 J0S  plan-5  N20  0.020
 J0S  plan-5  C21  0.020
 J0S  plan-5  O22  0.020
 J0S  plan-5  O23  0.020

