# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat May 23 00:32:49 2020
#   Inital geometry file: a 194 line input string
#   Ligand name: N~2~-acetyl-N-[(2S,3R)-4-{(1,3-benzothiazol-6-ylsulfonyl)[(2S)-2-methylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]-L-isoleucinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(C)=O)[C@@H](C)CC)[S](=O)(=O)c2ccc3ncsc3c2
#
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
 23X  23X  N~2~-acetyl-N-[(2S,3R)-4-{(1,3-benzothiazol-6-ylsulfonyl)[(2S)-2-methylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]-L-isoleucinamide  ligand  83  41  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_23X
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
 23X  C27   C  C     0   0.531   5.9932  -0.8895  -0.0091
 23X  O27   O  O     0  -0.503   6.4547  -0.1880  -0.8983
 23X  C28   C  CH3   0  -0.779   6.8728  -1.4918   1.0587
 23X  N27   N  NH1   0  -0.617   4.6858  -1.1933   0.0936
 23X  C22   C  CH1   0  -0.225   3.6673  -0.6625  -0.7714
 23X  C21   C  C     0   0.573   2.5808  -0.0038   0.0794
 23X  O22   O  O     0  -0.466   2.5326  -0.1390   1.2891
 23X  C23   C  CH1   0  -0.215   3.0770  -1.7249  -1.7255
 23X  C25   C  CH2   0  -0.425   2.2928  -2.7994  -0.9707
 23X  C24   C  CH3   0  -0.666   4.1727  -2.3128  -2.6063
 23X  C26   C  CH3   0  -0.675   1.5567  -3.7759  -1.8767
 23X  N11   N  N     0  -0.594  -3.1716   1.1969  -0.3658
 23X  C12   C  CH2   0  -0.270  -3.9589   1.7541  -1.4658
 23X  C13   C  CH1   0  -0.244  -5.0540   2.7449  -1.0656
 23X  C14   C  CH3   0  -0.675  -4.5156   3.8821  -0.2049
 23X  C15   C  CH2   0  -0.415  -5.7251   3.2552  -2.3427
 23X  C17   C  CH1   0   0.052  -0.7101   1.1142  -0.7058
 23X  C18   C  CH3   0  -0.668  -6.9608   4.1107  -2.0980
 23X  O18   O  OH1   0  -0.655  -0.6981   1.3429  -2.0957
 23X  C19   C  CH1   0  -0.096   0.6210   1.4787  -0.0377
 23X  N20   N  NH1   0  -0.636   1.6796   0.6987  -0.6309
 23X  C32   C  CH2   0  -0.558   0.9581   2.9799  -0.0935
 23X  C33   C  CR16  0  -0.306   3.4587   3.2452  -0.1744
 23X  C34   C  CR16  0  -0.231   4.6893   3.4157   0.4450
 23X  C35   C  CR16  0  -0.272   4.7551   3.6192   1.8167
 23X  C36   C  CR16  0  -0.243   3.5833   3.6486   2.5619
 23X  C37   C  CR16  0  -0.297   2.3566   3.4660   1.9391
 23X  C38   C  CR6   0   0.154   2.2785   3.2596   0.5645
 23X  C1    C  CR15  0  -0.208   0.6759  -3.9803   2.2956
 23X  N1    N  N     0  -0.373  -0.0134  -4.2267   1.2387
 23X  S1    S  S2    0   0.253   0.2824  -2.5352   3.1638
 23X  C2    C  CR56  0   0.357  -0.9413  -3.2384   1.0287
 23X  C3    C  CR56  0  -0.221  -0.9452  -2.2175   1.9934
 23X  C4    C  CR16  0  -0.263  -1.8475  -1.1627   1.9400
 23X  C5    C  CR6   0  -0.213  -2.7227  -1.1396   0.8713
 23X  C6    C  CR16  0  -0.227  -2.7228  -2.1318  -0.1192
 23X  C7    C  CR16  0  -0.289  -1.8387  -3.1838  -0.0405
 23X  S8    S  S     0   1.381  -3.8798   0.1964   0.7219
 23X  O9    O  OS    0  -0.650  -5.0955  -0.3136   0.1055
 23X  O10   O  OS    0  -0.648  -3.9722   0.8254   2.0334
 23X  H28   H  HCH3  0   0.265   7.6264  -2.1253   0.5910
 23X  H28A  H  HCH3  0   0.265   7.3999  -0.6956   1.5841
 23X  H28B  H  HCH3  0   0.247   6.3292  -2.0854   1.7912
 23X  HN27  H  HNH1  0   0.394   4.3819  -1.7074   0.9043
 23X  H22   H  HCH1  0   0.285   4.1384   0.1122  -1.3826
 23X  H23   H  HCH1  0   0.224   2.3735  -1.2008  -2.3834
 23X  H25   H  HCH2  0   0.213   2.9678  -3.3549  -0.3118
 23X  H25A  H  HCH2  0   0.233   1.5586  -2.3199  -0.3174
 23X  H24   H  HCH3  0   0.238   3.7491  -2.9490  -3.3833
 23X  H24A  H  HCH3  0   0.232   4.7480  -1.5287  -3.1000
 23X  H24B  H  HCH3  0   0.221   4.8673  -2.9225  -2.0258
 23X  H26   H  HCH3  0   0.215   0.8857  -3.2527  -2.5604
 23X  H26A  H  HCH3  0   0.224   2.2381  -4.3786  -2.4769
 23X  H26B  H  HCH3  0   0.237   0.9523  -4.4592  -1.2808
 23X  H12   H  HCH2  0   0.251  -3.2408   2.2489  -2.1212
 23X  H12A  H  HCH2  0   0.262  -4.3900   0.9412  -2.0522
 23X  H13   H  HCH1  0   0.223  -5.8089   2.2011  -0.4868
 23X  H14   H  HCH3  0   0.243  -5.3112   4.5703   0.0809
 23X  H14A  H  HCH3  0   0.233  -4.0682   3.5149   0.7198
 23X  H14B  H  HCH3  0   0.215  -3.7578   4.4595  -0.7419
 23X  H15   H  HCH2  0   0.214  -4.9944   3.8235  -2.9289
 23X  H15A  H  HCH2  0   0.223  -6.0076   2.3961  -2.9595
 23X  H16   H  HCH2  0   0.280  -1.9272   2.8549  -0.2377
 23X  H16A  H  HCH2  0   0.274  -1.7428   1.7429   1.0752
 23X  H17   H  HCH1  0   0.252  -0.8216   0.0324  -0.5950
 23X  H18   H  HCH3  0   0.231  -7.4379   4.3828  -3.0400
 23X  H18A  H  HCH3  0   0.218  -7.6973   3.5748  -1.4962
 23X  H18B  H  HCH3  0   0.223  -6.7200   5.0375  -1.5773
 23X  HO18  H  HOH1  0   0.449  -0.6528   2.2902  -2.2650
 23X  H19   H  HCH1  0   0.270   0.5504   1.1787   1.0097
 23X  HN20  H  HNH1  0   0.394   1.8189   0.8005  -1.6247
 23X  H32   H  HCH2  0   0.249   0.9869   3.3176  -1.1339
 23X  H32A  H  HCH2  0   0.268   0.1660   3.5462   0.4024
 23X  H33   H  HCR6  0   0.244   3.4163   3.0956  -1.2469
 23X  H34   H  HCR6  0   0.248   5.5956   3.3900  -0.1462
 23X  H35   H  HCR6  0   0.250   5.7128   3.7572   2.3022
 23X  H36   H  HCR6  0   0.251   3.6247   3.8104   3.6315
 23X  H37   H  HCR6  0   0.242   1.4482   3.4828   2.5310
 23X  H4    H  HCR6  0   0.305  -1.8547  -0.3966   2.7032
 23X  H6    H  HCR6  0   0.288  -3.4204  -2.0834  -0.9441
 23X  H7    H  HCR6  0   0.282  -1.8329  -3.9610  -0.7924
 23X  C16   C  CH2   0  -0.367  -1.8888   1.7879  -0.0068
 23X  H1    H  HCR5  0   0.314   1.4702  -4.6208   2.6547

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
 23X  C1   N1    aromatic  1.286  0.020  1.286
 23X  C1   S1    aromatic  1.731  0.020  1.731
 23X  N1   C2    aromatic  1.372  0.020  1.372
 23X  S1   C3    aromatic  1.726  0.020  1.726
 23X  C2   C3    aromatic  1.405  0.020  1.405
 23X  C2   C7    aromatic  1.397  0.020  1.397
 23X  C3   C4    aromatic  1.389  0.020  1.389
 23X  C4   C5    aromatic  1.382  0.020  1.382
 23X  C5   C6    aromatic  1.402  0.020  1.402
 23X  C5   S8    single    1.774  0.020  1.774
 23X  C6   C7    aromatic  1.376  0.020  1.376
 23X  S8   O9    double    1.455  0.020  1.455
 23X  S8   O10   double    1.458  0.020  1.458
 23X  S8   N11   single    1.639  0.020  1.639
 23X  N11  C12   single    1.463  0.020  1.463
 23X  N11  C16   single    1.457  0.020  1.457
 23X  C12  C13   single    1.530  0.020  1.530
 23X  C13  C14   single    1.524  0.020  1.524
 23X  C13  C15   single    1.530  0.020  1.530
 23X  C15  C18   single    1.523  0.020  1.523
 23X  C16  C17   single    1.527  0.020  1.527
 23X  C17  O18   single    1.409  0.020  1.409
 23X  C17  C19   single    1.533  0.020  1.533
 23X  C19  N20   single    1.443  0.020  1.443
 23X  C19  C32   single    1.540  0.020  1.540
 23X  N20  C21   single    1.345  0.020  1.345
 23X  C21  C22   single    1.529  0.020  1.529
 23X  C21  O22   double    1.218  0.020  1.218
 23X  C22  C23   single    1.545  0.020  1.545
 23X  C22  N27   single    1.438  0.020  1.438
 23X  C23  C24   single    1.524  0.020  1.524
 23X  C23  C25   single    1.529  0.020  1.529
 23X  C25  C26   single    1.522  0.020  1.522
 23X  C27  N27   single    1.346  0.020  1.346
 23X  C27  O27   double    1.223  0.020  1.223
 23X  C27  C28   single    1.509  0.020  1.509
 23X  C32  C38   single    1.502  0.020  1.502
 23X  C33  C34   aromatic  1.388  0.020  1.388
 23X  C33  C38   aromatic  1.392  0.020  1.392
 23X  C34  C35   aromatic  1.388  0.020  1.388
 23X  C35  C36   aromatic  1.389  0.020  1.389
 23X  C36  C37   aromatic  1.388  0.020  1.388
 23X  C37  C38   aromatic  1.392  0.020  1.392
 23X  C1   H1    single    0.930  0.020  1.080
 23X  C4   H4    single    0.930  0.020  1.080
 23X  C6   H6    single    0.930  0.020  1.080
 23X  C7   H7    single    0.930  0.020  1.080
 23X  C12  H12   single    0.970  0.020  1.090
 23X  C12  H12A  single    0.970  0.020  1.090
 23X  C13  H13   single    0.970  0.020  1.090
 23X  C14  H14   single    0.970  0.020  1.090
 23X  C14  H14A  single    0.970  0.020  1.090
 23X  C14  H14B  single    0.970  0.020  1.090
 23X  C15  H15   single    0.970  0.020  1.090
 23X  C15  H15A  single    0.970  0.020  1.090
 23X  C16  H16   single    0.970  0.020  1.090
 23X  C16  H16A  single    0.970  0.020  1.090
 23X  C17  H17   single    0.970  0.020  1.090
 23X  C18  H18   single    0.970  0.020  1.090
 23X  C18  H18A  single    0.970  0.020  1.090
 23X  C18  H18B  single    0.970  0.020  1.090
 23X  O18  HO18  single    0.850  0.020  0.980
 23X  C19  H19   single    0.970  0.020  1.090
 23X  N20  HN20  single    0.860  0.020  1.020
 23X  C22  H22   single    0.970  0.020  1.090
 23X  C23  H23   single    0.970  0.020  1.090
 23X  C24  H24   single    0.970  0.020  1.090
 23X  C24  H24A  single    0.970  0.020  1.090
 23X  C24  H24B  single    0.970  0.020  1.090
 23X  C25  H25   single    0.970  0.020  1.090
 23X  C25  H25A  single    0.970  0.020  1.090
 23X  C26  H26   single    0.970  0.020  1.090
 23X  C26  H26A  single    0.970  0.020  1.090
 23X  C26  H26B  single    0.970  0.020  1.090
 23X  N27  HN27  single    0.860  0.020  1.020
 23X  C28  H28   single    0.970  0.020  1.090
 23X  C28  H28A  single    0.970  0.020  1.090
 23X  C28  H28B  single    0.970  0.020  1.090
 23X  C32  H32   single    0.970  0.020  1.090
 23X  C32  H32A  single    0.970  0.020  1.090
 23X  C33  H33   single    0.930  0.020  1.080
 23X  C34  H34   single    0.930  0.020  1.080
 23X  C35  H35   single    0.930  0.020  1.080
 23X  C36  H36   single    0.930  0.020  1.080
 23X  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
 23X  N27   C27  C28   114.97  3.000
 23X  C28   C27  O27   121.57  3.000
 23X  N27   C27  O27   123.46  3.000
 23X  H28B  C28  H28A  108.40  3.000
 23X  H28B  C28  H28   108.48  3.000
 23X  H28A  C28  H28   107.28  3.000
 23X  H28B  C28  C27   113.76  3.000
 23X  H28A  C28  C27   109.36  3.000
 23X  H28   C28  C27   109.36  3.000
 23X  HN27  N27  C22   117.32  3.000
 23X  HN27  N27  C27   118.02  3.000
 23X  C22   N27  C27   123.97  3.000
 23X  H22   C22  C23   107.85  3.000
 23X  H22   C22  C21   108.18  3.000
 23X  C23   C22  C21   111.62  3.000
 23X  H22   C22  N27   107.01  3.000
 23X  C23   C22  N27   112.85  3.000
 23X  C21   C22  N27   109.13  3.000
 23X  N20   C21  O22   123.76  3.000
 23X  O22   C21  C22   122.20  3.000
 23X  N20   C21  C22   114.02  3.000
 23X  H23   C23  C24   107.39  3.000
 23X  H23   C23  C25   107.63  3.000
 23X  C24   C23  C25   112.51  3.000
 23X  H23   C23  C22   106.68  3.000
 23X  C25   C23  C22   111.97  3.000
 23X  C24   C23  C22   110.34  3.000
 23X  H25A  C25  H25   106.08  3.000
 23X  H25A  C25  C26   108.20  3.000
 23X  H25   C25  C26   109.33  3.000
 23X  H25A  C25  C23   109.33  3.000
 23X  H25   C25  C23   109.72  3.000
 23X  C26   C25  C23   113.89  3.000
 23X  H24B  C24  H24A  107.86  3.000
 23X  H24B  C24  H24   107.49  3.000
 23X  H24A  C24  H24   107.58  3.000
 23X  H24B  C24  C23   111.45  3.000
 23X  H24A  C24  C23   111.31  3.000
 23X  H24   C24  C23   110.97  3.000
 23X  H26B  C26  H26A  107.53  3.000
 23X  H26B  C26  H26   107.59  3.000
 23X  H26A  C26  H26   107.73  3.000
 23X  H26B  C26  C25   110.18  3.000
 23X  H26A  C26  C25   112.35  3.000
 23X  H26   C26  C25   111.26  3.000
 23X  S8    N11  C16   117.68  3.000
 23X  C16   N11  C12   120.30  3.000
 23X  S8    N11  C12   119.93  3.000
 23X  H12A  C12  H12   105.97  3.000
 23X  H12A  C12  C13   109.89  3.000
 23X  H12   C12  C13   109.54  3.000
 23X  H12A  C12  N11   109.45  3.000
 23X  H12   C12  N11   105.68  3.000
 23X  C13   C12  N11   115.79  3.000
 23X  H13   C13  C15   107.71  3.000
 23X  H13   C13  C14   108.38  3.000
 23X  C15   C13  C14   112.17  3.000
 23X  H13   C13  C12   108.05  3.000
 23X  C15   C13  C12   108.15  3.000
 23X  C14   C13  C12   112.21  3.000
 23X  H14B  C14  H14A  108.04  3.000
 23X  H14B  C14  H14   107.53  3.000
 23X  H14A  C14  H14   106.83  3.000
 23X  H14B  C14  C13   111.18  3.000
 23X  H14A  C14  C13   111.86  3.000
 23X  H14   C14  C13   111.18  3.000
 23X  H15A  C15  H15   106.13  3.000
 23X  H15A  C15  C18   108.79  3.000
 23X  H15   C15  C18   109.62  3.000
 23X  H15A  C15  C13   108.76  3.000
 23X  H15   C15  C13   109.08  3.000
 23X  C18   C15  C13   114.15  3.000
 23X  H17   C17  C19   106.24  3.000
 23X  H17   C17  O18   105.16  3.000
 23X  C19   C17  O18   112.57  3.000
 23X  H17   C17  C16   108.15  3.000
 23X  C19   C17  C16   111.46  3.000
 23X  O18   C17  C16   112.74  3.000
 23X  H18B  C18  H18A  107.65  3.000
 23X  H18B  C18  H18   107.29  3.000
 23X  H18A  C18  H18   107.67  3.000
 23X  H18B  C18  C15   112.03  3.000
 23X  H18A  C18  C15   111.12  3.000
 23X  H18   C18  C15   110.88  3.000
 23X  HO18  O18  C17   109.48  3.000
 23X  H19   C19  C32   108.48  3.000
 23X  H19   C19  N20   107.06  3.000
 23X  C32   C19  N20   110.59  3.000
 23X  H19   C19  C17   107.25  3.000
 23X  C32   C19  C17   113.96  3.000
 23X  N20   C19  C17   109.22  3.000
 23X  HN20  N20  C19   116.87  3.000
 23X  HN20  N20  C21   118.71  3.000
 23X  C19   N20  C21   123.83  3.000
 23X  H32A  C32  H32   106.90  3.000
 23X  H32A  C32  C38   110.00  3.000
 23X  H32   C32  C38   109.63  3.000
 23X  H32A  C32  C19   109.28  3.000
 23X  H32   C32  C19   109.95  3.000
 23X  C38   C32  C19   110.99  3.000
 23X  H33   C33  C38   119.57  3.000
 23X  H33   C33  C34   119.55  3.000
 23X  C38   C33  C34   120.88  3.000
 23X  H34   C34  C35   120.23  3.000
 23X  H34   C34  C33   119.71  3.000
 23X  C35   C34  C33   120.06  3.000
 23X  H35   C35  C36   120.20  3.000
 23X  H35   C35  C34   120.25  3.000
 23X  C36   C35  C34   119.55  3.000
 23X  H36   C36  C37   119.79  3.000
 23X  H36   C36  C35   120.06  3.000
 23X  C37   C36  C35   120.15  3.000
 23X  H37   C37  C38   119.63  3.000
 23X  H37   C37  C36   119.57  3.000
 23X  C38   C37  C36   120.81  3.000
 23X  C37   C38  C33   118.55  3.000
 23X  C37   C38  C32   120.63  3.000
 23X  C33   C38  C32   120.72  3.000
 23X  H1    C1   S1    119.65  3.000
 23X  H1    C1   N1    123.58  3.000
 23X  S1    C1   N1    116.77  3.000
 23X  C2    N1   C1    110.51  3.000
 23X  C3    S1   C1     88.58  3.000
 23X  C7    C2   C3    119.70  3.000
 23X  C7    C2   N1    125.44  3.000
 23X  C3    C2   N1    114.86  3.000
 23X  C4    C3   C2    121.83  3.000
 23X  C4    C3   S1    128.90  3.000
 23X  C2    C3   S1    109.27  3.000
 23X  H4    C4   C5    122.00  3.000
 23X  H4    C4   C3    121.01  3.000
 23X  C5    C4   C3    116.99  3.000
 23X  S8    C5   C6    118.26  3.000
 23X  S8    C5   C4    119.41  3.000
 23X  C6    C5   C4    122.33  3.000
 23X  H6    C6   C7    119.49  3.000
 23X  H6    C6   C5    120.48  3.000
 23X  C7    C6   C5    120.03  3.000
 23X  H7    C7   C6    120.86  3.000
 23X  H7    C7   C2    120.04  3.000
 23X  C6    C7   C2    119.10  3.000
 23X  O10   S8   O9    118.65  3.000
 23X  O10   S8   C5    106.89  3.000
 23X  O9    S8   C5    108.46  3.000
 23X  O10   S8   N11   111.17  3.000
 23X  O9    S8   N11   107.09  3.000
 23X  C5    S8   N11   103.53  3.000
 23X  H16A  C16  H16   104.73  3.000
 23X  H16A  C16  C17   109.39  3.000
 23X  H16   C16  C17   111.18  3.000
 23X  H16A  C16  N11   110.17  3.000
 23X  H16   C16  N11   108.25  3.000
 23X  C17   C16  N11   112.82  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
 23X  CONST_01  C36   C35  C34  C33     0.00   0.0  0
 23X  CONST_02  C36   C37  C38  C33     0.00   0.0  0
 23X  CONST_03  C37   C38  C33  C34     0.00   0.0  0
 23X  CONST_04  C37   C36  C35  C34     0.00   0.0  0
 23X  CONST_05  C38   C33  C34  C35     0.00   0.0  0
 23X  CONST_06  C38   C37  C36  C35     0.00   0.0  0
 23X  CONST_07  C3    C2   N1   C1      0.00   0.0  0
 23X  CONST_08  C7    C2   N1   C1    180.00   0.0  0
 23X  CONST_09  C2    C3   S1   C1      0.00   0.0  0
 23X  CONST_10  C4    C3   S1   C1    180.00   0.0  0
 23X  CONST_11  C3    S1   C1   N1      0.00   0.0  0
 23X  CONST_12  S1    C3   C2   N1      0.00   0.0  0
 23X  CONST_13  C4    C3   C2   N1    180.00   0.0  0
 23X  CONST_14  C6    C7   C2   N1    180.00   0.0  0
 23X  CONST_15  C2    N1   C1   S1      0.00   0.0  0
 23X  CONST_16  C7    C2   C3   S1    180.00   0.0  0
 23X  CONST_17  C5    C4   C3   S1    180.00   0.0  0
 23X  CONST_18  C5    C4   C3   C2      0.00   0.0  0
 23X  CONST_19  C5    C6   C7   C2      0.00   0.0  0
 23X  CONST_20  C6    C7   C2   C3      0.00   0.0  0
 23X  CONST_21  C6    C5   C4   C3      0.00   0.0  0
 23X  CONST_22  C7    C2   C3   C4      0.00   0.0  0
 23X  CONST_23  C7    C6   C5   C4      0.00   0.0  0
 23X  CONST_24  C34   C33  C38  C32   180.00   0.0  0
 23X  CONST_25  C36   C37  C38  C32   180.00   0.0  0
 23X  CONST_26  S8    C5   C4   C3    180.00   0.0  0
 23X  CONST_27  S8    C5   C6   C7    180.00   0.0  0
 23X  CONST_28  H35   C35  C34  C33   180.00   0.0  0
 23X  CONST_29  H37   C37  C38  C33   180.00   0.0  0
 23X  CONST_30  H36   C36  C35  C34   180.00   0.0  0
 23X  CONST_31  H33   C33  C34  C35   180.00   0.0  0
 23X  CONST_32  H34   C34  C35  C36   180.00   0.0  0
 23X  CONST_33  H7    C7   C2   N1      0.00   0.0  0
 23X  CONST_34  H4    C4   C3   S1      0.00   0.0  0
 23X  CONST_35  H1    C1   N1   C2    180.00   0.0  0
 23X  CONST_36  H6    C6   C7   C2    180.00   0.0  0
 23X  CONST_37  C22   N27  C27  O27     0.00   0.0  0
 23X  CONST_38  C22   N27  C27  C28   180.00   0.0  0
 23X  CONST_39  C19   N20  C21  C22   180.00   0.0  0
 23X  CONST_40  C19   N20  C21  O22     0.00   0.0  0
 23X  CONST_41  HN27  N27  C27  O27   180.00   0.0  0
 23X  CONST_42  HN20  N20  C21  C22     0.00   0.0  0
 23X  Var_01    C4    C5   S8   N11    99.17  30.0  1
 23X  Var_02    C33   C38  C32  C19    90.83  30.0  2
 23X  Var_03    C5    S8   N11  C12   133.93  30.0  3
 23X  Var_04    C17   C16  N11  C12   -93.14  30.0  3
 23X  Var_05    S8    N11  C12  C13    67.02  30.0  1
 23X  Var_06    H28   C28  C27  O27   -59.09  30.0  3
 23X  Var_07    H26   C26  C25  C23   -55.92  30.0  3
 23X  Var_08    H18   C18  C15  C13  -175.76  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
 23X  chir_01  C22  C21  C23  N27  positiv
 23X  chir_02  C23  C22  C24  C25  negativ
 23X  chir_03  C13  C12  C14  C15  negativ
 23X  chir_04  C17  O18  C16  C19  positiv
 23X  chir_05  C19  N20  C32  C17  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
 23X  plan-1  C32   0.020
 23X  plan-1  C33   0.020
 23X  plan-1  C34   0.020
 23X  plan-1  C35   0.020
 23X  plan-1  C36   0.020
 23X  plan-1  C37   0.020
 23X  plan-1  C38   0.020
 23X  plan-1  H33   0.020
 23X  plan-1  H34   0.020
 23X  plan-1  H35   0.020
 23X  plan-1  H36   0.020
 23X  plan-1  H37   0.020
 23X  plan-2  C1    0.020
 23X  plan-2  N1    0.020
 23X  plan-2  S1    0.020
 23X  plan-2  C2    0.020
 23X  plan-2  C3    0.020
 23X  plan-2  C4    0.020
 23X  plan-2  C5    0.020
 23X  plan-2  C6    0.020
 23X  plan-2  C7    0.020
 23X  plan-2  S8    0.020
 23X  plan-2  H4    0.020
 23X  plan-2  H6    0.020
 23X  plan-2  H7    0.020
 23X  plan-2  H1    0.020
 23X  plan-3  C27   0.020
 23X  plan-3  O27   0.020
 23X  plan-3  C28   0.020
 23X  plan-3  N27   0.020
 23X  plan-3  C22   0.020
 23X  plan-3  HN27  0.020
 23X  plan-4  C22   0.020
 23X  plan-4  C21   0.020
 23X  plan-4  O22   0.020
 23X  plan-4  C19   0.020
 23X  plan-4  N20   0.020
 23X  plan-4  HN20  0.020

