# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun 19 07:19:55 2020
#   Inital geometry file: a 193 line input string
#   Ligand name: N~2~-acetyl-N-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]-L-isoleucinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)[S](=O)(=O)c2ccc(OC)cc2
#
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
 A68  A68  N~2~-acetyl-N-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]-L-isoleucinamide  ligand  82  39  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_A68
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
 A68  C27   C  C     0   0.532  -6.0285   1.2842   0.2688
 A68  O27   O  O     0  -0.499  -6.3765   0.9018  -0.8387
 A68  C28   C  CH3   0  -0.780  -7.0255   1.5141   1.3774
 A68  N27   N  NH1   0  -0.616  -4.7449   1.5256   0.6012
 A68  C22   C  CH1   0  -0.219  -3.6257   1.2223  -0.2475
 A68  C21   C  C     0   0.583  -2.7130   0.2121   0.4571
 A68  O22   O  O     0  -0.474  -2.9121  -0.1571   1.6011
 A68  C23   C  CH1   0  -0.235  -2.9166   2.4933  -0.7668
 A68  C25   C  CH2   0  -0.413  -2.4752   3.4689   0.3266
 A68  C24   C  CH3   0  -0.656  -3.8200   3.2115  -1.7652
 A68  C26   C  CH3   0  -0.690  -1.4508   2.9395   1.3234
 A68  N11   N  N     0  -0.581   2.9743  -1.7182   0.1900
 A68  C12   C  CH2   0  -0.287   3.7406  -1.9428  -1.0364
 A68  C13   C  CH1   0  -0.230   4.6696  -3.1551  -0.9968
 A68  C14   C  CH3   0  -0.665   3.9159  -4.4380  -0.6687
 A68  C15   C  CH3   0  -0.660   5.3827  -3.2684  -2.3402
 A68  C17   C  CH1   0   0.018   0.6069  -0.9836  -0.2304
 A68  O18   O  OH1   0  -0.652   0.8138  -0.6093  -1.5721
 A68  C19   C  CH1   0  -0.086  -0.8537  -1.3533   0.0565
 A68  N20   N  NH1   0  -0.637  -1.6998  -0.2399  -0.3053
 A68  C32   C  CH2   0  -0.559  -1.3240  -2.6385  -0.6514
 A68  C33   C  CR16  0  -0.315  -3.7710  -2.3947  -1.1816
 A68  C34   C  CR16  0  -0.220  -5.1116  -2.5569  -0.8608
 A68  C35   C  CR16  0  -0.272  -5.4726  -3.2643   0.2776
 A68  C36   C  CR16  0  -0.243  -4.4849  -3.8079   1.0892
 A68  C37   C  CR16  0  -0.295  -3.1459  -3.6289   0.7720
 A68  C38   C  CR6   0   0.152  -2.7717  -2.9155  -0.3632
 A68  S8    S  S     0   1.377   3.6259  -0.7769   1.3650
 A68  O9    O  OS    0  -0.650   5.0424  -1.1005   1.4467
 A68  O10   O  OS    0  -0.654   2.7825  -0.9234   2.5423
 A68  C5    C  CR6   0  -0.203   3.5300   0.9116   0.8465
 A68  C4    C  CR16  0  -0.236   2.4839   1.7202   1.2858
 A68  C6    C  CR16  0  -0.227   4.5089   1.4372   0.0152
 A68  C3    C  CR16  0  -0.334   2.4092   3.0329   0.8728
 A68  C7    C  CR16  0  -0.373   4.4343   2.7545  -0.4093
 A68  C2    C  CR6   0   0.406   3.3794   3.5624   0.0149
 A68  O1    O  O2    0  -0.459   3.2239   4.8433  -0.3340
 A68  C1    C  CH3   0  -0.442   4.1858   5.4404  -1.1868
 A68  H28   H  HCH3  0   0.249  -6.6087   2.0271   2.2422
 A68  H28A  H  HCH3  0   0.263  -7.8678   2.0932   1.0019
 A68  H28B  H  HCH3  0   0.266  -7.4150   0.5506   1.7093
 A68  HN27  H  HNH1  0   0.394  -4.5454   1.7584   1.5603
 A68  H22   H  HCH1  0   0.287  -4.0236   0.6995  -1.1230
 A68  H23   H  HCH1  0   0.225  -2.0180   2.1733  -1.3058
 A68  H25   H  HCH2  0   0.231  -2.0504   4.3400  -0.1791
 A68  H25A  H  HCH2  0   0.218  -3.3568   3.8422   0.8573
 A68  H24   H  HCH3  0   0.224  -4.7446   3.5457  -1.2919
 A68  H24A  H  HCH3  0   0.232  -3.3180   4.0930  -2.1660
 A68  H24B  H  HCH3  0   0.231  -4.0854   2.5678  -2.6046
 A68  H26   H  HCH3  0   0.216  -0.6205   2.4496   0.8108
 A68  H26A  H  HCH3  0   0.238  -1.0371   3.7571   1.9154
 A68  H26B  H  HCH3  0   0.227  -1.8784   2.2219   2.0218
 A68  H12   H  HCH2  0   0.251   3.0204  -2.0724  -1.8453
 A68  H12A  H  HCH2  0   0.254   4.3063  -1.0461  -1.3033
 A68  H13   H  HCH1  0   0.234   5.4193  -2.9879  -0.2205
 A68  H14   H  HCH3  0   0.235   4.5943  -5.2923  -0.6589
 A68  H14A  H  HCH3  0   0.233   3.4404  -4.3905   0.3119
 A68  H14B  H  HCH3  0   0.213   3.1404  -4.6421  -1.4120
 A68  H15   H  HCH3  0   0.228   5.9576  -2.3689  -2.5692
 A68  H15A  H  HCH3  0   0.233   6.0733  -4.1121  -2.3444
 A68  H15B  H  HCH3  0   0.217   4.6680  -3.4222  -3.1527
 A68  H16   H  HCH2  0   0.270   1.4634  -2.9653  -0.3984
 A68  H16A  H  HCH2  0   0.278   1.2931  -2.4002   1.2390
 A68  H17   H  HCH1  0   0.249   0.8067  -0.0790   0.3489
 A68  HO18  H  HOH1  0   0.450   0.7462  -1.3861  -2.1379
 A68  H19   H  HCH1  0   0.271  -0.9488  -1.4981   1.1339
 A68  HN20  H  HNH1  0   0.393  -1.6431   0.0682  -1.2638
 A68  H32   H  HCH2  0   0.249  -1.1787  -2.5406  -1.7314
 A68  H32A  H  HCH2  0   0.267  -0.7099  -3.4788  -0.3195
 A68  H33   H  HCR6  0   0.245  -3.4977  -1.8507  -2.0787
 A68  H34   H  HCR6  0   0.245  -5.8726  -2.1267  -1.4985
 A68  H35   H  HCR6  0   0.249  -6.5169  -3.3939   0.5309
 A68  H36   H  HCR6  0   0.250  -4.7579  -4.3675   1.9750
 A68  H37   H  HCR6  0   0.242  -2.3809  -4.0451   1.4178
 A68  H4    H  HCR6  0   0.287   1.7337   1.3388   1.9657
 A68  H6    H  HCR6  0   0.283   5.3503   0.8380  -0.3058
 A68  H3    H  HCR6  0   0.276   1.6055   3.6671   1.2241
 A68  H7    H  HCR6  0   0.294   5.2127   3.1336  -1.0566
 A68  H1    H  HCH3  0   0.236   5.1808   5.4393  -0.7358
 A68  H1A   H  HCH3  0   0.236   4.2334   4.9403  -2.1569
 A68  H1B   H  HCH3  0   0.266   3.8668   6.4683  -1.3355
 A68  C16   C  CH2   0  -0.342   1.5631  -2.0795   0.2328

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
 A68  C1   O1    single    1.417  0.020  1.417
 A68  O1   C2    single    1.337  0.020  1.337
 A68  C2   C3    aromatic  1.399  0.020  1.399
 A68  C2   C7    aromatic  1.395  0.020  1.395
 A68  C3   C4    aromatic  1.378  0.020  1.378
 A68  C4   C5    aromatic  1.393  0.020  1.393
 A68  C5   C6    aromatic  1.388  0.020  1.388
 A68  C5   S8    single    1.769  0.020  1.769
 A68  C6   C7    aromatic  1.386  0.020  1.386
 A68  S8   O9    double    1.455  0.020  1.455
 A68  S8   O10   double    1.456  0.020  1.456
 A68  S8   N11   single    1.640  0.020  1.640
 A68  N11  C12   single    1.464  0.020  1.464
 A68  N11  C16   single    1.457  0.020  1.457
 A68  C12  C13   single    1.528  0.020  1.528
 A68  C13  C14   single    1.524  0.020  1.524
 A68  C13  C15   single    1.525  0.020  1.525
 A68  C16  C17   single    1.526  0.020  1.526
 A68  C17  O18   single    1.408  0.020  1.408
 A68  C17  C19   single    1.534  0.020  1.534
 A68  C19  N20   single    1.444  0.020  1.444
 A68  C19  C32   single    1.541  0.020  1.541
 A68  N20  C21   single    1.346  0.020  1.346
 A68  C21  C22   single    1.533  0.020  1.533
 A68  C21  O22   double    1.218  0.020  1.218
 A68  C22  C23   single    1.545  0.020  1.545
 A68  C22  N27   single    1.437  0.020  1.437
 A68  C23  C24   single    1.526  0.020  1.526
 A68  C23  C25   single    1.530  0.020  1.530
 A68  C25  C26   single    1.524  0.020  1.524
 A68  C27  N27   single    1.348  0.020  1.348
 A68  C27  O27   double    1.222  0.020  1.222
 A68  C27  C28   single    1.509  0.020  1.509
 A68  C32  C38   single    1.502  0.020  1.502
 A68  C33  C34   aromatic  1.388  0.020  1.388
 A68  C33  C38   aromatic  1.393  0.020  1.393
 A68  C34  C35   aromatic  1.388  0.020  1.388
 A68  C35  C36   aromatic  1.389  0.020  1.389
 A68  C36  C37   aromatic  1.388  0.020  1.388
 A68  C37  C38   aromatic  1.392  0.020  1.392
 A68  C1   H1    single    0.970  0.020  1.090
 A68  C1   H1A   single    0.970  0.020  1.090
 A68  C1   H1B   single    0.970  0.020  1.090
 A68  C3   H3    single    0.930  0.020  1.080
 A68  C4   H4    single    0.930  0.020  1.080
 A68  C6   H6    single    0.930  0.020  1.080
 A68  C7   H7    single    0.930  0.020  1.080
 A68  C12  H12   single    0.970  0.020  1.090
 A68  C12  H12A  single    0.970  0.020  1.090
 A68  C13  H13   single    0.970  0.020  1.090
 A68  C14  H14   single    0.970  0.020  1.090
 A68  C14  H14A  single    0.970  0.020  1.090
 A68  C14  H14B  single    0.970  0.020  1.090
 A68  C15  H15   single    0.970  0.020  1.090
 A68  C15  H15A  single    0.970  0.020  1.090
 A68  C15  H15B  single    0.970  0.020  1.090
 A68  C16  H16   single    0.970  0.020  1.090
 A68  C16  H16A  single    0.970  0.020  1.090
 A68  C17  H17   single    0.970  0.020  1.090
 A68  O18  HO18  single    0.850  0.020  0.980
 A68  C19  H19   single    0.970  0.020  1.090
 A68  N20  HN20  single    0.860  0.020  1.020
 A68  C22  H22   single    0.970  0.020  1.090
 A68  C23  H23   single    0.970  0.020  1.090
 A68  C24  H24   single    0.970  0.020  1.090
 A68  C24  H24A  single    0.970  0.020  1.090
 A68  C24  H24B  single    0.970  0.020  1.090
 A68  C25  H25   single    0.970  0.020  1.090
 A68  C25  H25A  single    0.970  0.020  1.090
 A68  C26  H26   single    0.970  0.020  1.090
 A68  C26  H26A  single    0.970  0.020  1.090
 A68  C26  H26B  single    0.970  0.020  1.090
 A68  N27  HN27  single    0.860  0.020  1.020
 A68  C28  H28   single    0.970  0.020  1.090
 A68  C28  H28A  single    0.970  0.020  1.090
 A68  C28  H28B  single    0.970  0.020  1.090
 A68  C32  H32   single    0.970  0.020  1.090
 A68  C32  H32A  single    0.970  0.020  1.090
 A68  C33  H33   single    0.930  0.020  1.080
 A68  C34  H34   single    0.930  0.020  1.080
 A68  C35  H35   single    0.930  0.020  1.080
 A68  C36  H36   single    0.930  0.020  1.080
 A68  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
 A68  N27   C27  C28   114.89  3.000
 A68  C28   C27  O27   121.69  3.000
 A68  N27   C27  O27   123.42  3.000
 A68  H28B  C28  H28A  107.36  3.000
 A68  H28B  C28  H28   108.13  3.000
 A68  H28A  C28  H28   108.63  3.000
 A68  H28B  C28  C27   108.96  3.000
 A68  H28A  C28  C27   109.81  3.000
 A68  H28   C28  C27   113.74  3.000
 A68  HN27  N27  C22   117.20  3.000
 A68  HN27  N27  C27   117.71  3.000
 A68  C22   N27  C27   123.94  3.000
 A68  H22   C22  C23   106.91  3.000
 A68  H22   C22  C21   105.62  3.000
 A68  C23   C22  C21   115.04  3.000
 A68  H22   C22  N27   106.86  3.000
 A68  C23   C22  N27   112.47  3.000
 A68  C21   C22  N27   109.35  3.000
 A68  N20   C21  O22   123.58  3.000
 A68  O22   C21  C22   122.27  3.000
 A68  N20   C21  C22   114.15  3.000
 A68  H23   C23  C24   107.53  3.000
 A68  H23   C23  C25   107.52  3.000
 A68  C24   C23  C25   109.76  3.000
 A68  H23   C23  C22   107.54  3.000
 A68  C25   C23  C22   114.62  3.000
 A68  C24   C23  C22   109.59  3.000
 A68  H25A  C25  H25   105.40  3.000
 A68  H25A  C25  C26   110.04  3.000
 A68  H25   C25  C26   108.55  3.000
 A68  H25A  C25  C23   109.36  3.000
 A68  H25   C25  C23   106.83  3.000
 A68  C26   C25  C23   116.08  3.000
 A68  H24B  C24  H24A  107.83  3.000
 A68  H24B  C24  H24   107.97  3.000
 A68  H24A  C24  H24   107.58  3.000
 A68  H24B  C24  C23   111.70  3.000
 A68  H24A  C24  C23   110.39  3.000
 A68  H24   C24  C23   111.22  3.000
 A68  H26B  C26  H26A  107.14  3.000
 A68  H26B  C26  H26   107.70  3.000
 A68  H26A  C26  H26   107.62  3.000
 A68  H26B  C26  C25   112.61  3.000
 A68  H26A  C26  C25   110.45  3.000
 A68  H26   C26  C25   111.10  3.000
 A68  S8    N11  C16   120.39  3.000
 A68  C16   N11  C12   119.58  3.000
 A68  S8    N11  C12   118.70  3.000
 A68  H12A  C12  H12   104.95  3.000
 A68  H12A  C12  C13   110.03  3.000
 A68  H12   C12  C13   109.05  3.000
 A68  H12A  C12  N11   110.46  3.000
 A68  H12   C12  N11   107.09  3.000
 A68  C13   C12  N11   114.74  3.000
 A68  H13   C13  C15   108.46  3.000
 A68  H13   C13  C14   108.38  3.000
 A68  C15   C13  C14   111.00  3.000
 A68  H13   C13  C12   108.32  3.000
 A68  C15   C13  C12   108.69  3.000
 A68  C14   C13  C12   111.89  3.000
 A68  H14B  C14  H14A  108.06  3.000
 A68  H14B  C14  H14   107.51  3.000
 A68  H14A  C14  H14   107.28  3.000
 A68  H14B  C14  C13   111.21  3.000
 A68  H14A  C14  C13   111.88  3.000
 A68  H14   C14  C13   110.71  3.000
 A68  H15B  C15  H15A  107.61  3.000
 A68  H15B  C15  H15   107.72  3.000
 A68  H15A  C15  H15   107.65  3.000
 A68  H15B  C15  C13   111.07  3.000
 A68  H15A  C15  C13   110.92  3.000
 A68  H15   C15  C13   111.70  3.000
 A68  H17   C17  C19   105.94  3.000
 A68  H17   C17  O18   104.97  3.000
 A68  C19   C17  O18   112.47  3.000
 A68  H17   C17  C16   108.60  3.000
 A68  C19   C17  C16   111.52  3.000
 A68  O18   C17  C16   112.82  3.000
 A68  HO18  O18  C17   109.57  3.000
 A68  H19   C19  C32   108.44  3.000
 A68  H19   C19  N20   107.37  3.000
 A68  C32   C19  N20   110.43  3.000
 A68  H19   C19  C17   107.44  3.000
 A68  C32   C19  C17   113.94  3.000
 A68  N20   C19  C17   108.98  3.000
 A68  HN20  N20  C19   116.14  3.000
 A68  HN20  N20  C21   118.56  3.000
 A68  C19   N20  C21   123.91  3.000
 A68  H32A  C32  H32   107.10  3.000
 A68  H32A  C32  C38   109.98  3.000
 A68  H32   C32  C38   109.50  3.000
 A68  H32A  C32  C19   109.30  3.000
 A68  H32   C32  C19   109.78  3.000
 A68  C38   C32  C19   111.09  3.000
 A68  H33   C33  C38   119.54  3.000
 A68  H33   C33  C34   119.56  3.000
 A68  C38   C33  C34   120.90  3.000
 A68  H34   C34  C35   120.20  3.000
 A68  H34   C34  C33   119.77  3.000
 A68  C35   C34  C33   120.02  3.000
 A68  H35   C35  C36   120.16  3.000
 A68  H35   C35  C34   120.26  3.000
 A68  C36   C35  C34   119.58  3.000
 A68  H36   C36  C37   119.80  3.000
 A68  H36   C36  C35   120.06  3.000
 A68  C37   C36  C35   120.14  3.000
 A68  H37   C37  C38   119.53  3.000
 A68  H37   C37  C36   119.68  3.000
 A68  C38   C37  C36   120.79  3.000
 A68  C37   C38  C33   118.55  3.000
 A68  C37   C38  C32   120.67  3.000
 A68  C33   C38  C32   120.66  3.000
 A68  C5    S8   O10   107.56  3.000
 A68  O10   S8   O9    119.75  3.000
 A68  C5    S8   O9    106.34  3.000
 A68  O10   S8   N11   106.94  3.000
 A68  O9    S8   N11   107.42  3.000
 A68  C5    S8   N11   108.44  3.000
 A68  C6    C5   C4    119.92  3.000
 A68  C6    C5   S8    119.93  3.000
 A68  C4    C5   S8    120.15  3.000
 A68  H4    C4   C3    119.11  3.000
 A68  H4    C4   C5    120.94  3.000
 A68  C3    C4   C5    119.94  3.000
 A68  H6    C6   C7    118.53  3.000
 A68  H6    C6   C5    121.11  3.000
 A68  C7    C6   C5    120.36  3.000
 A68  H3    C3   C2    119.48  3.000
 A68  H3    C3   C4    120.08  3.000
 A68  C2    C3   C4    120.44  3.000
 A68  H7    C7   C2    121.57  3.000
 A68  H7    C7   C6    118.55  3.000
 A68  C2    C7   C6    119.88  3.000
 A68  O1    C2   C7    124.31  3.000
 A68  C7    C2   C3    119.45  3.000
 A68  O1    C2   C3    116.24  3.000
 A68  C1    O1   C2    118.80  3.000
 A68  H1B   C1   H1A   108.92  3.000
 A68  H1B   C1   H1    108.95  3.000
 A68  H1A   C1   H1    109.05  3.000
 A68  H1B   C1   O1    106.36  3.000
 A68  H1A   C1   O1    111.78  3.000
 A68  H1    C1   O1    111.68  3.000
 A68  H16A  C16  H16   105.80  3.000
 A68  H16A  C16  C17   109.64  3.000
 A68  H16   C16  C17   110.47  3.000
 A68  H16A  C16  N11   109.87  3.000
 A68  H16   C16  N11   105.81  3.000
 A68  C17   C16  N11   114.82  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
 A68  CONST_01  C36   C35  C34  C33     0.00   0.0  0
 A68  CONST_02  C36   C37  C38  C33     0.00   0.0  0
 A68  CONST_03  C37   C38  C33  C34     0.00   0.0  0
 A68  CONST_04  C37   C36  C35  C34     0.00   0.0  0
 A68  CONST_05  C38   C33  C34  C35     0.00   0.0  0
 A68  CONST_06  C38   C37  C36  C35     0.00   0.0  0
 A68  CONST_07  C2    C3   C4   C5      0.00   0.0  0
 A68  CONST_08  C2    C7   C6   C5      0.00   0.0  0
 A68  CONST_09  C7    C2   C3   C4      0.00   0.0  0
 A68  CONST_10  C7    C6   C5   C4      0.00   0.0  0
 A68  CONST_11  C3    C4   C5   C6      0.00   0.0  0
 A68  CONST_12  C3    C2   C7   C6      0.00   0.0  0
 A68  CONST_13  C34   C33  C38  C32   180.00   0.0  0
 A68  CONST_14  C36   C37  C38  C32   180.00   0.0  0
 A68  CONST_15  C3    C4   C5   S8    180.00   0.0  0
 A68  CONST_16  C7    C6   C5   S8    180.00   0.0  0
 A68  CONST_17  O1    C2   C3   C4    180.00   0.0  0
 A68  CONST_18  O1    C2   C7   C6    180.00   0.0  0
 A68  CONST_19  H35   C35  C34  C33   180.00   0.0  0
 A68  CONST_20  H37   C37  C38  C33   180.00   0.0  0
 A68  CONST_21  H36   C36  C35  C34   180.00   0.0  0
 A68  CONST_22  H33   C33  C34  C35   180.00   0.0  0
 A68  CONST_23  H34   C34  C35  C36   180.00   0.0  0
 A68  CONST_24  H3    C3   C4   C5    180.00   0.0  0
 A68  CONST_25  H7    C7   C6   C5    180.00   0.0  0
 A68  CONST_26  H6    C6   C5   C4    180.00   0.0  0
 A68  CONST_27  H4    C4   C5   C6    180.00   0.0  0
 A68  CONST_28  C22   N27  C27  O27     0.00   0.0  0
 A68  CONST_29  C22   N27  C27  C28   180.00   0.0  0
 A68  CONST_30  C19   N20  C21  C22   180.00   0.0  0
 A68  CONST_31  C19   N20  C21  O22     0.00   0.0  0
 A68  CONST_32  HN27  N27  C27  O27   180.00   0.0  0
 A68  CONST_33  HN20  N20  C21  C22     0.00   0.0  0
 A68  Var_01    C4    C5   S8   N11    97.12  30.0  2
 A68  Var_02    C33   C38  C32  C19    89.54  30.0  2
 A68  Var_03    C5    S8   N11  C12    74.48  30.0  2
 A68  Var_04    H1    C1   O1   C2    -61.18  30.0  3
 A68  Var_05    C14   C13  C12  N11    56.40  30.0  3
 A68  Var_06    C17   C16  N11  C12   -88.31  30.0  3
 A68  Var_07    S8    N11  C12  C13    89.58  30.0  1
 A68  Var_08    H28   C28  C27  O27  -169.12  30.0  3
 A68  Var_09    H26   C26  C25  C23    48.04  30.0  3
 A68  Var_10    H14   C14  C13  C12   179.23  30.0  3
 A68  Var_11    H15   C15  C13  C12    58.69  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
 A68  chir_01  C22  C21  C23  N27  positiv
 A68  chir_02  C23  C22  C24  C25  negativ
 A68  chir_03  C17  O18  C16  C19  positiv
 A68  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
 A68  plan-1  C32   0.020
 A68  plan-1  C33   0.020
 A68  plan-1  C34   0.020
 A68  plan-1  C35   0.020
 A68  plan-1  C36   0.020
 A68  plan-1  C37   0.020
 A68  plan-1  C38   0.020
 A68  plan-1  H33   0.020
 A68  plan-1  H34   0.020
 A68  plan-1  H35   0.020
 A68  plan-1  H36   0.020
 A68  plan-1  H37   0.020
 A68  plan-2  S8    0.020
 A68  plan-2  C5    0.020
 A68  plan-2  C4    0.020
 A68  plan-2  C6    0.020
 A68  plan-2  C3    0.020
 A68  plan-2  C7    0.020
 A68  plan-2  C2    0.020
 A68  plan-2  O1    0.020
 A68  plan-2  H4    0.020
 A68  plan-2  H6    0.020
 A68  plan-2  H3    0.020
 A68  plan-2  H7    0.020
 A68  plan-3  C27   0.020
 A68  plan-3  O27   0.020
 A68  plan-3  C28   0.020
 A68  plan-3  N27   0.020
 A68  plan-3  C22   0.020
 A68  plan-3  HN27  0.020
 A68  plan-4  C22   0.020
 A68  plan-4  C21   0.020
 A68  plan-4  O22   0.020
 A68  plan-4  C19   0.020
 A68  plan-4  N20   0.020
 A68  plan-4  HN20  0.020

