# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun  3 12:03:50 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-leucinamide
#   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](CC(C)C)NC(C)=O)[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
 55A  55A  N~2~-acetyl-N-[(2S,3R)-4-{(1,3-benzothiazol-6-ylsulfonyl)[(2S)-2-methylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]-L-leucinamide  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_55A
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
 55A  C27   C  C     0   0.534   4.9231  -1.5475   1.1203
 55A  O27   O  O     0  -0.486   4.1107  -2.3890   1.4690
 55A  C28   C  CH3   0  -0.782   6.1845  -1.2925   1.9125
 55A  N27   N  NH1   0  -0.627   4.7939  -0.7797   0.0176
 55A  C22   C  CH1   0  -0.233   3.5926  -0.6122  -0.7605
 55A  C21   C  C     0   0.598   2.5599   0.2165   0.0155
 55A  O22   O  O     0  -0.457   2.6658   0.4426   1.2041
 55A  C23   C  CH2   0  -0.426   2.9766  -1.9134  -1.2904
 55A  C25   C  CH1   0  -0.228   3.9463  -2.8336  -2.0278
 55A  C24   C  CH3   0  -0.653   3.1992  -4.0764  -2.5019
 55A  C26   C  CH3   0  -0.666   4.6333  -2.1366  -3.1976
 55A  N11   N  N     0  -0.593  -3.2897   1.0578  -0.1263
 55A  C12   C  CH2   0  -0.269  -4.2243   1.5059  -1.1578
 55A  C13   C  CH1   0  -0.241  -5.3064   2.4841  -0.6945
 55A  C14   C  CH3   0  -0.674  -4.7237   3.6708   0.0647
 55A  C15   C  CH2   0  -0.415  -6.1080   2.9211  -1.9228
 55A  C17   C  CH1   0   0.041  -0.8663   1.0188  -0.7111
 55A  C18   C  CH3   0  -0.667  -7.3482   3.7447  -1.6030
 55A  O18   O  OH1   0  -0.656  -1.0302   1.0475  -2.1095
 55A  C19   C  CH1   0  -0.083   0.5033   1.5406  -0.2590
 55A  N20   N  NH1   0  -0.646   1.5382   0.6609  -0.7457
 55A  C32   C  CH2   0  -0.556   0.7792   2.9966  -0.6747
 55A  C33   C  CR16  0  -0.308   3.2446   3.3469  -1.0245
 55A  C34   C  CR16  0  -0.239   4.5085   3.6867  -0.5603
 55A  C35   C  CR16  0  -0.269   4.6711   4.1485   0.7384
 55A  C36   C  CR16  0  -0.243   3.5620   4.2715   1.5662
 55A  C37   C  CR16  0  -0.292   2.3032   3.9214   1.1000
 55A  C38   C  CR6   0   0.154   2.1290   3.4511  -0.1987
 55A  C1    C  CR15  0  -0.206   1.2801  -3.7657   1.5449
 55A  N1    N  N     0  -0.374   0.3967  -4.0668   0.6593
 55A  S1    S  S2    0   0.265   0.9507  -2.3918   2.5414
 55A  C2    C  CR56  0   0.347  -0.6507  -3.1831   0.7079
 55A  C3    C  CR56  0  -0.227  -0.5396  -2.1893   1.6961
 55A  C4    C  CR16  0  -0.274  -1.5227  -1.2238   1.8748
 55A  C5    C  CR6   0  -0.210  -2.6008  -1.2597   1.0116
 55A  C6    C  CR16  0  -0.229  -2.7330  -2.2356   0.0141
 55A  C7    C  CR16  0  -0.291  -1.7658  -3.2038  -0.1330
 55A  S8    S  S     0   1.383  -3.7941   0.0489   1.0633
 55A  O9    O  OS    0  -0.650  -5.0871  -0.4802   0.6561
 55A  O10   O  OS    0  -0.649  -3.6751   0.6869   2.3679
 55A  H28   H  HCH3  0   0.267   5.9305  -0.7030   2.7953
 55A  H28A  H  HCH3  0   0.260   6.6048  -2.2354   2.2570
 55A  H28B  H  HCH3  0   0.248   6.9471  -0.7492   1.3570
 55A  HN27  H  HNH1  0   0.395   5.4902  -0.0649  -0.1129
 55A  H22   H  HCH1  0   0.277   3.8924  -0.0141  -1.6266
 55A  H23   H  HCH2  0   0.272   2.5083  -2.4597  -0.4737
 55A  H23A  H  HCH2  0   0.218   2.1702  -1.6447  -1.9807
 55A  H25   H  HCH1  0   0.223   4.7204  -3.1581  -1.3258
 55A  H24   H  HCH3  0   0.213   2.4273  -3.8182  -3.2313
 55A  H24A  H  HCH3  0   0.225   3.8780  -4.7854  -2.9791
 55A  H24B  H  HCH3  0   0.224   2.7088  -4.5890  -1.6722
 55A  H26   H  HCH3  0   0.227   5.2852  -1.3271  -2.8664
 55A  H26A  H  HCH3  0   0.230   5.2502  -2.8390  -3.7604
 55A  H26B  H  HCH3  0   0.213   3.9019  -1.7123  -3.8906
 55A  H12   H  HCH2  0   0.249  -3.6085   1.9811  -1.9233
 55A  H12A  H  HCH2  0   0.261  -4.6842   0.6401  -1.6362
 55A  H13   H  HCH1  0   0.224  -5.9870   1.9475  -0.0243
 55A  H14   H  HCH3  0   0.215  -4.0311   4.2406  -0.5604
 55A  H14A  H  HCH3  0   0.242  -5.5092   4.3521   0.3915
 55A  H14B  H  HCH3  0   0.232  -4.1892   3.3544   0.9616
 55A  H15   H  HCH2  0   0.214  -5.4517   3.4883  -2.5922
 55A  H15A  H  HCH2  0   0.223  -6.4130   2.0300  -2.4807
 55A  H16   H  HCH2  0   0.278  -2.1131   2.7527  -0.3028
 55A  H16A  H  HCH2  0   0.272  -1.7474   1.7953   1.0948
 55A  H17   H  HCH1  0   0.252  -0.8878  -0.0409  -0.4479
 55A  H18   H  HCH3  0   0.222  -7.0997   4.6956  -1.1316
 55A  H18A  H  HCH3  0   0.230  -7.9074   3.9708  -2.5116
 55A  H18B  H  HCH3  0   0.218  -8.0171   3.2055  -0.9294
 55A  HO18  H  HOH1  0   0.450  -1.0500   1.9611  -2.4141
 55A  H19   H  HCH1  0   0.265   0.5313   1.4841   0.8310
 55A  HN20  H  HNH1  0   0.390   1.5617   0.4878  -1.7388
 55A  H32   H  HCH2  0   0.248   0.7325   3.0880  -1.7638
 55A  H32A  H  HCH2  0   0.265  -0.0012   3.6433  -0.2649
 55A  H33   H  HCR6  0   0.243   3.1247   2.9948  -2.0426
 55A  H34   H  HCR6  0   0.250   5.3649   3.5934  -1.2159
 55A  H35   H  HCR6  0   0.251   5.6546   4.4158   1.1030
 55A  H36   H  HCR6  0   0.250   3.6792   4.6383   2.5783
 55A  H37   H  HCR6  0   0.242   1.4437   4.0088   1.7552
 55A  H4    H  HCR6  0   0.304  -1.4320  -0.4690   2.6441
 55A  H6    H  HCR6  0   0.287  -3.5906  -2.2297  -0.6447
 55A  H7    H  HCR6  0   0.282  -1.8559  -3.9671  -0.8940
 55A  C16   C  CH2   0  -0.361  -2.0013   1.7202   0.0348
 55A  H1    H  HCR5  0   0.308   2.1997  -4.3166   1.6815

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
 55A  C1   N1    aromatic  1.287  0.020  1.287
 55A  C1   S1    aromatic  1.729  0.020  1.729
 55A  N1   C2    aromatic  1.371  0.020  1.371
 55A  S1   C3    aromatic  1.725  0.020  1.725
 55A  C2   C3    aromatic  1.406  0.020  1.406
 55A  C2   C7    aromatic  1.397  0.020  1.397
 55A  C3   C4    aromatic  1.389  0.020  1.389
 55A  C4   C5    aromatic  1.382  0.020  1.382
 55A  C5   C6    aromatic  1.402  0.020  1.402
 55A  C5   S8    single    1.772  0.020  1.772
 55A  C6   C7    aromatic  1.376  0.020  1.376
 55A  S8   O9    double    1.455  0.020  1.455
 55A  S8   O10   double    1.457  0.020  1.457
 55A  S8   N11   single    1.639  0.020  1.639
 55A  N11  C12   single    1.462  0.020  1.462
 55A  N11  C16   single    1.458  0.020  1.458
 55A  C12  C13   single    1.530  0.020  1.530
 55A  C13  C14   single    1.525  0.020  1.525
 55A  C13  C15   single    1.530  0.020  1.530
 55A  C15  C18   single    1.523  0.020  1.523
 55A  C16  C17   single    1.529  0.020  1.529
 55A  C17  O18   single    1.408  0.020  1.408
 55A  C17  C19   single    1.534  0.020  1.534
 55A  C19  N20   single    1.443  0.020  1.443
 55A  C19  C32   single    1.539  0.020  1.539
 55A  N20  C21   single    1.349  0.020  1.349
 55A  C21  C22   single    1.535  0.020  1.535
 55A  C21  O22   double    1.215  0.020  1.215
 55A  C22  C23   single    1.534  0.020  1.534
 55A  C22  N27   single    1.441  0.020  1.441
 55A  C23  C25   single    1.527  0.020  1.527
 55A  C24  C25   single    1.526  0.020  1.526
 55A  C25  C26   single    1.525  0.020  1.525
 55A  C27  N27   single    1.350  0.020  1.350
 55A  C27  O27   double    1.221  0.020  1.221
 55A  C27  C28   single    1.511  0.020  1.511
 55A  C32  C38   single    1.502  0.020  1.502
 55A  C33  C34   aromatic  1.389  0.020  1.389
 55A  C33  C38   aromatic  1.392  0.020  1.392
 55A  C34  C35   aromatic  1.388  0.020  1.388
 55A  C35  C36   aromatic  1.389  0.020  1.389
 55A  C36  C37   aromatic  1.387  0.020  1.387
 55A  C37  C38   aromatic  1.392  0.020  1.392
 55A  C1   H1    single    0.930  0.020  1.080
 55A  C4   H4    single    0.930  0.020  1.080
 55A  C6   H6    single    0.930  0.020  1.080
 55A  C7   H7    single    0.930  0.020  1.080
 55A  C12  H12   single    0.970  0.020  1.090
 55A  C12  H12A  single    0.970  0.020  1.090
 55A  C13  H13   single    0.970  0.020  1.090
 55A  C14  H14   single    0.970  0.020  1.090
 55A  C14  H14A  single    0.970  0.020  1.090
 55A  C14  H14B  single    0.970  0.020  1.090
 55A  C15  H15   single    0.970  0.020  1.090
 55A  C15  H15A  single    0.970  0.020  1.090
 55A  C16  H16   single    0.970  0.020  1.090
 55A  C16  H16A  single    0.970  0.020  1.090
 55A  C17  H17   single    0.970  0.020  1.090
 55A  C18  H18   single    0.970  0.020  1.090
 55A  C18  H18A  single    0.970  0.020  1.090
 55A  C18  H18B  single    0.970  0.020  1.090
 55A  O18  HO18  single    0.850  0.020  0.980
 55A  C19  H19   single    0.970  0.020  1.090
 55A  N20  HN20  single    0.860  0.020  1.020
 55A  C22  H22   single    0.970  0.020  1.090
 55A  C23  H23   single    0.970  0.020  1.090
 55A  C23  H23A  single    0.970  0.020  1.090
 55A  C24  H24   single    0.970  0.020  1.090
 55A  C24  H24A  single    0.970  0.020  1.090
 55A  C24  H24B  single    0.970  0.020  1.090
 55A  C25  H25   single    0.970  0.020  1.090
 55A  C26  H26   single    0.970  0.020  1.090
 55A  C26  H26A  single    0.970  0.020  1.090
 55A  C26  H26B  single    0.970  0.020  1.090
 55A  N27  HN27  single    0.860  0.020  1.020
 55A  C28  H28   single    0.970  0.020  1.090
 55A  C28  H28A  single    0.970  0.020  1.090
 55A  C28  H28B  single    0.970  0.020  1.090
 55A  C32  H32   single    0.970  0.020  1.090
 55A  C32  H32A  single    0.970  0.020  1.090
 55A  C33  H33   single    0.930  0.020  1.080
 55A  C34  H34   single    0.930  0.020  1.080
 55A  C35  H35   single    0.930  0.020  1.080
 55A  C36  H36   single    0.930  0.020  1.080
 55A  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
 55A  N27   C27  C28   114.34  3.000
 55A  C28   C27  O27   121.48  3.000
 55A  N27   C27  O27   124.18  3.000
 55A  H28B  C28  H28A  108.87  3.000
 55A  H28B  C28  H28   107.83  3.000
 55A  H28A  C28  H28   107.57  3.000
 55A  H28B  C28  C27   113.66  3.000
 55A  H28A  C28  C27   110.00  3.000
 55A  H28   C28  C27   108.71  3.000
 55A  HN27  N27  C22   115.10  3.000
 55A  HN27  N27  C27   116.34  3.000
 55A  C22   N27  C27   125.94  3.000
 55A  H22   C22  C23   107.47  3.000
 55A  H22   C22  C21   106.82  3.000
 55A  C23   C22  C21   111.25  3.000
 55A  H22   C22  N27   105.21  3.000
 55A  C23   C22  N27   115.00  3.000
 55A  C21   C22  N27   110.53  3.000
 55A  N20   C21  O22   123.83  3.000
 55A  O22   C21  C22   122.45  3.000
 55A  N20   C21  C22   113.71  3.000
 55A  H23A  C23  H23   106.22  3.000
 55A  H23A  C23  C25   108.13  3.000
 55A  H23   C23  C25   109.46  3.000
 55A  H23A  C23  C22   107.78  3.000
 55A  H23   C23  C22   109.84  3.000
 55A  C25   C23  C22   115.03  3.000
 55A  H25   C25  C26   107.99  3.000
 55A  H25   C25  C24   107.71  3.000
 55A  C26   C25  C24   110.76  3.000
 55A  H25   C25  C23   108.56  3.000
 55A  C26   C25  C23   112.40  3.000
 55A  C24   C25  C23   109.27  3.000
 55A  H24B  C24  H24A  107.86  3.000
 55A  H24B  C24  H24   107.51  3.000
 55A  H24A  C24  H24   107.52  3.000
 55A  H24B  C24  C25   111.49  3.000
 55A  H24A  C24  C25   111.13  3.000
 55A  H24   C24  C25   111.15  3.000
 55A  H26B  C26  H26A  107.52  3.000
 55A  H26B  C26  H26   107.72  3.000
 55A  H26A  C26  H26   107.24  3.000
 55A  H26B  C26  C25   111.24  3.000
 55A  H26A  C26  C25   110.86  3.000
 55A  H26   C26  C25   112.06  3.000
 55A  S8    N11  C16   118.13  3.000
 55A  C16   N11  C12   120.24  3.000
 55A  S8    N11  C12   120.25  3.000
 55A  H12A  C12  H12   106.01  3.000
 55A  H12A  C12  C13   110.00  3.000
 55A  H12   C12  C13   109.45  3.000
 55A  H12A  C12  N11   109.61  3.000
 55A  H12   C12  N11   105.52  3.000
 55A  C13   C12  N11   115.73  3.000
 55A  H13   C13  C15   107.78  3.000
 55A  H13   C13  C14   108.30  3.000
 55A  C15   C13  C14   112.19  3.000
 55A  H13   C13  C12   108.14  3.000
 55A  C15   C13  C12   108.05  3.000
 55A  C14   C13  C12   112.21  3.000
 55A  H14B  C14  H14A  106.73  3.000
 55A  H14B  C14  H14   108.11  3.000
 55A  H14A  C14  H14   107.59  3.000
 55A  H14B  C14  C13   111.77  3.000
 55A  H14A  C14  C13   111.13  3.000
 55A  H14   C14  C13   111.29  3.000
 55A  H15A  C15  H15   106.07  3.000
 55A  H15A  C15  C18   108.68  3.000
 55A  H15   C15  C18   109.64  3.000
 55A  H15A  C15  C13   108.82  3.000
 55A  H15   C15  C13   108.93  3.000
 55A  C18   C15  C13   114.36  3.000
 55A  H17   C17  C19   106.06  3.000
 55A  H17   C17  O18   104.88  3.000
 55A  C19   C17  O18   112.94  3.000
 55A  H17   C17  C16   108.25  3.000
 55A  C19   C17  C16   111.29  3.000
 55A  O18   C17  C16   112.88  3.000
 55A  H18B  C18  H18A  107.60  3.000
 55A  H18B  C18  H18   107.68  3.000
 55A  H18A  C18  H18   107.24  3.000
 55A  H18B  C18  C15   111.19  3.000
 55A  H18A  C18  C15   110.78  3.000
 55A  H18   C18  C15   112.14  3.000
 55A  HO18  O18  C17   109.62  3.000
 55A  H19   C19  C32   108.30  3.000
 55A  H19   C19  N20   106.66  3.000
 55A  C32   C19  N20   110.92  3.000
 55A  H19   C19  C17   107.43  3.000
 55A  C32   C19  C17   113.72  3.000
 55A  N20   C19  C17   109.49  3.000
 55A  HN20  N20  C19   116.97  3.000
 55A  HN20  N20  C21   118.77  3.000
 55A  C19   N20  C21   123.62  3.000
 55A  H32A  C32  H32   107.06  3.000
 55A  H32A  C32  C38   110.11  3.000
 55A  H32   C32  C38   109.19  3.000
 55A  H32A  C32  C19   109.29  3.000
 55A  H32   C32  C19   109.89  3.000
 55A  C38   C32  C19   111.21  3.000
 55A  H33   C33  C38   119.53  3.000
 55A  H33   C33  C34   119.62  3.000
 55A  C38   C33  C34   120.85  3.000
 55A  H34   C34  C35   120.18  3.000
 55A  H34   C34  C33   119.76  3.000
 55A  C35   C34  C33   120.06  3.000
 55A  H35   C35  C36   120.18  3.000
 55A  H35   C35  C34   120.25  3.000
 55A  C36   C35  C34   119.56  3.000
 55A  H36   C36  C37   119.86  3.000
 55A  H36   C36  C35   120.03  3.000
 55A  C37   C36  C35   120.12  3.000
 55A  H37   C37  C38   119.45  3.000
 55A  H37   C37  C36   119.73  3.000
 55A  C38   C37  C36   120.82  3.000
 55A  C37   C38  C33   118.58  3.000
 55A  C37   C38  C32   120.70  3.000
 55A  C33   C38  C32   120.64  3.000
 55A  H1    C1   S1    119.62  3.000
 55A  H1    C1   N1    123.51  3.000
 55A  S1    C1   N1    116.87  3.000
 55A  C2    N1   C1    110.44  3.000
 55A  C3    S1   C1     88.59  3.000
 55A  C7    C2   C3    119.78  3.000
 55A  C7    C2   N1    125.37  3.000
 55A  C3    C2   N1    114.84  3.000
 55A  C4    C3   C2    121.72  3.000
 55A  C4    C3   S1    129.03  3.000
 55A  C2    C3   S1    109.25  3.000
 55A  H4    C4   C5    121.86  3.000
 55A  H4    C4   C3    121.14  3.000
 55A  C5    C4   C3    116.98  3.000
 55A  S8    C5   C6    118.13  3.000
 55A  S8    C5   C4    119.22  3.000
 55A  C6    C5   C4    122.43  3.000
 55A  H6    C6   C7    119.73  3.000
 55A  H6    C6   C5    120.30  3.000
 55A  C7    C6   C5    119.97  3.000
 55A  H7    C7   C6    120.87  3.000
 55A  H7    C7   C2    120.03  3.000
 55A  C6    C7   C2    119.09  3.000
 55A  O10   S8   O9    118.84  3.000
 55A  O10   S8   C5    107.13  3.000
 55A  O9    S8   C5    108.77  3.000
 55A  O10   S8   N11   110.80  3.000
 55A  O9    S8   N11   107.11  3.000
 55A  C5    S8   N11   103.07  3.000
 55A  H16A  C16  H16   105.00  3.000
 55A  H16A  C16  C17   109.41  3.000
 55A  H16   C16  C17   111.04  3.000
 55A  H16A  C16  N11   110.11  3.000
 55A  H16   C16  N11   107.76  3.000
 55A  C17   C16  N11   113.19  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
 55A  CONST_01  C36   C35  C34  C33     0.00   0.0  0
 55A  CONST_02  C36   C37  C38  C33     0.00   0.0  0
 55A  CONST_03  C37   C38  C33  C34     0.00   0.0  0
 55A  CONST_04  C37   C36  C35  C34     0.00   0.0  0
 55A  CONST_05  C38   C33  C34  C35     0.00   0.0  0
 55A  CONST_06  C38   C37  C36  C35     0.00   0.0  0
 55A  CONST_07  C3    C2   N1   C1      0.00   0.0  0
 55A  CONST_08  C7    C2   N1   C1    180.00   0.0  0
 55A  CONST_09  C2    C3   S1   C1      0.00   0.0  0
 55A  CONST_10  C4    C3   S1   C1    180.00   0.0  0
 55A  CONST_11  C3    S1   C1   N1      0.00   0.0  0
 55A  CONST_12  S1    C3   C2   N1      0.00   0.0  0
 55A  CONST_13  C4    C3   C2   N1    180.00   0.0  0
 55A  CONST_14  C6    C7   C2   N1    180.00   0.0  0
 55A  CONST_15  C2    N1   C1   S1      0.00   0.0  0
 55A  CONST_16  C7    C2   C3   S1    180.00   0.0  0
 55A  CONST_17  C5    C4   C3   S1    180.00   0.0  0
 55A  CONST_18  C5    C4   C3   C2      0.00   0.0  0
 55A  CONST_19  C5    C6   C7   C2      0.00   0.0  0
 55A  CONST_20  C6    C7   C2   C3      0.00   0.0  0
 55A  CONST_21  C6    C5   C4   C3      0.00   0.0  0
 55A  CONST_22  C7    C2   C3   C4      0.00   0.0  0
 55A  CONST_23  C7    C6   C5   C4      0.00   0.0  0
 55A  CONST_24  C34   C33  C38  C32   180.00   0.0  0
 55A  CONST_25  C36   C37  C38  C32   180.00   0.0  0
 55A  CONST_26  S8    C5   C4   C3    180.00   0.0  0
 55A  CONST_27  S8    C5   C6   C7    180.00   0.0  0
 55A  CONST_28  H35   C35  C34  C33   180.00   0.0  0
 55A  CONST_29  H37   C37  C38  C33   180.00   0.0  0
 55A  CONST_30  H36   C36  C35  C34   180.00   0.0  0
 55A  CONST_31  H33   C33  C34  C35   180.00   0.0  0
 55A  CONST_32  H34   C34  C35  C36   180.00   0.0  0
 55A  CONST_33  H7    C7   C2   N1      0.00   0.0  0
 55A  CONST_34  H4    C4   C3   S1      0.00   0.0  0
 55A  CONST_35  H1    C1   N1   C2    180.00   0.0  0
 55A  CONST_36  H6    C6   C7   C2    180.00   0.0  0
 55A  CONST_37  C22   N27  C27  O27     0.00   0.0  0
 55A  CONST_38  C22   N27  C27  C28   180.00   0.0  0
 55A  CONST_39  C19   N20  C21  C22   180.00   0.0  0
 55A  CONST_40  C19   N20  C21  O22     0.00   0.0  0
 55A  CONST_41  HN27  N27  C27  O27   180.00   0.0  0
 55A  CONST_42  HN20  N20  C21  C22     0.00   0.0  0
 55A  Var_01    C4    C5   S8   N11    95.87  30.0  3
 55A  Var_02    C33   C38  C32  C19    93.48  30.0  2
 55A  Var_03    C5    S8   N11  C12   128.37  30.0  2
 55A  Var_04    C24   C25  C23  C22  -179.69  30.0  3
 55A  Var_05    C17   C16  N11  C12   -95.25  30.0  3
 55A  Var_06    S8    N11  C12  C13    70.28  30.0  2
 55A  Var_07    H28   C28  C27  O27   -77.04  30.0  3
 55A  Var_08    H24   C24  C25  C23    63.87  30.0  3
 55A  Var_09    H26   C26  C25  C23    65.35  30.0  3
 55A  Var_10    H18   C18  C15  C13    63.77  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
 55A  chir_01  C22  C21  C23  N27  positiv
 55A  chir_02  C13  C12  C14  C15  negativ
 55A  chir_03  C17  O18  C16  C19  positiv
 55A  chir_04  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
 55A  plan-1  C32   0.020
 55A  plan-1  C33   0.020
 55A  plan-1  C34   0.020
 55A  plan-1  C35   0.020
 55A  plan-1  C36   0.020
 55A  plan-1  C37   0.020
 55A  plan-1  C38   0.020
 55A  plan-1  H33   0.020
 55A  plan-1  H34   0.020
 55A  plan-1  H35   0.020
 55A  plan-1  H36   0.020
 55A  plan-1  H37   0.020
 55A  plan-2  C1    0.020
 55A  plan-2  N1    0.020
 55A  plan-2  S1    0.020
 55A  plan-2  C2    0.020
 55A  plan-2  C3    0.020
 55A  plan-2  C4    0.020
 55A  plan-2  C5    0.020
 55A  plan-2  C6    0.020
 55A  plan-2  C7    0.020
 55A  plan-2  S8    0.020
 55A  plan-2  H4    0.020
 55A  plan-2  H6    0.020
 55A  plan-2  H7    0.020
 55A  plan-2  H1    0.020
 55A  plan-3  C27   0.020
 55A  plan-3  O27   0.020
 55A  plan-3  C28   0.020
 55A  plan-3  N27   0.020
 55A  plan-3  C22   0.020
 55A  plan-3  HN27  0.020
 55A  plan-4  C22   0.020
 55A  plan-4  C21   0.020
 55A  plan-4  O22   0.020
 55A  plan-4  C19   0.020
 55A  plan-4  N20   0.020
 55A  plan-4  HN20  0.020

