# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun 19 11:50:57 2020
#   Inital geometry file: a 189 line input string
#   Ligand name: N-{(2S,3R)-4-[(1,3-benzothiazol-6-ylsulfonyl)(3-phenylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}-3-hydroxybenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@H](CN(CCCc1ccccc1)[S](=O)(=O)c2ccc3ncsc3c2)[C@H](Cc4ccccc4)NC(=O)c5cccc(O)c5
#
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
 A69  A69  N-{(2S,3R)-4-[(1,3-benzothiazol-6-ylsulfonyl)(3-phenylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}-3-hydroxybenzamide  ligand  76  43  .  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_A69
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
 A69  C21   C  C     0   0.555    3.2236   0.5871  -0.0332
 A69  O22   O  O     0  -0.474    3.3195   0.4807   1.1798
 A69  C22   C  CR6   0  -0.019    4.3662   0.2253  -0.9313
 A69  C27   C  CR16  0  -0.414    5.2926  -0.6950  -0.4490
 A69  C26   C  CR6   0   0.383    6.3763  -1.0752  -1.2312
 A69  C25   C  CR16  0  -0.333    6.5462  -0.5153  -2.4967
 A69  C24   C  CR16  0  -0.229    5.6330   0.4150  -2.9613
 A69  C23   C  CR16  0  -0.326    4.5405   0.7906  -2.1904
 A69  O27   O  OH1   0  -0.628    7.2892  -1.9748  -0.8175
 A69  N11   N  N     0  -0.594   -2.4954  -0.2712   0.3095
 A69  C12   C  CH2   0  -0.294   -3.4799  -0.2734  -0.7715
 A69  C13   C  CH2   0  -0.414   -4.7558   0.4641  -0.3961
 A69  C14   C  CH2   0  -0.517   -5.7293   0.5366  -1.5728
 A69  C16   C  CH2   0  -0.353   -1.5233   0.8086   0.3929
 A69  C17   C  CH1   0   0.036   -0.2738   0.5851  -0.4648
 A69  O18   O  OH1   0  -0.655   -0.5088   0.7552  -1.8439
 A69  C19   C  CH1   0  -0.097    0.9105   1.4210   0.0360
 A69  N20   N  NH1   0  -0.652    2.1062   1.0035  -0.6557
 A69  C32   C  CH2   0  -0.556    0.7028   2.9364  -0.1012
 A69  C33   C  CR16  0  -0.307    2.9148   4.1239  -0.3056
 A69  C34   C  CR16  0  -0.242    3.9989   4.7897   0.2515
 A69  C35   C  CR16  0  -0.272    4.0348   5.0425   1.6161
 A69  C36   C  CR16  0  -0.242    2.9797   4.6261   2.4184
 A69  C37   C  CR16  0  -0.297    1.9003   3.9595   1.8566
 A69  C38   C  CR6   0   0.158    1.8530   3.7014   0.4887
 A69  C40   C  CR6   0   0.139   -6.9945   1.2610  -1.2070
 A69  C41   C  CR16  0  -0.309   -7.0631   2.6513  -1.2763
 A69  C42   C  CR16  0  -0.239   -8.2141   3.3284  -0.8965
 A69  C43   C  CR16  0  -0.274   -9.3195   2.6221  -0.4391
 A69  C44   C  CR16  0  -0.240   -9.2637   1.2364  -0.3665
 A69  C45   C  CR16  0  -0.313   -8.1096   0.5639  -0.7472
 A69  C1    C  CR15  0  -0.215    3.4206  -3.9222   0.6823
 A69  N1    N  N     0  -0.372    2.5334  -4.2482  -0.1895
 A69  S1    S  S2    0   0.258    2.9041  -2.8940   1.9759
 A69  C2    C  CR56  0   0.350    1.3239  -3.6809   0.1223
 A69  C3    C  CR56  0  -0.226    1.3229  -2.8915   1.2842
 A69  C4    C  CR16  0  -0.268    0.1774  -2.2431   1.7289
 A69  C5    C  CR6   0  -0.217   -0.9684  -2.4060   0.9739
 A69  C6    C  CR16  0  -0.230   -0.9980  -3.1998  -0.1817
 A69  C7    C  CR16  0  -0.288    0.1440  -3.8371  -0.6101
 A69  S8    S  S     0   1.386   -2.4270  -1.4893   1.4005
 A69  O9    O  OS    0  -0.647   -3.5847  -2.3379   1.1691
 A69  O10   O  OS    0  -0.646   -2.2013  -0.9310   2.7248
 A69  H27   H  HCR6  0   0.266    5.1561  -1.1168   0.5403
 A69  H25   H  HCR6  0   0.271    7.3920  -0.8082  -3.1060
 A69  H24   H  HCR6  0   0.266    5.7779   0.8574  -3.9379
 A69  H23   H  HCR6  0   0.252    3.8588   1.5371  -2.5759
 A69  HO27  H  HOH1  0   0.473    7.0976  -2.2664   0.0806
 A69  H12   H  HCH2  0   0.259   -3.0080   0.1941  -1.6358
 A69  H12A  H  HCH2  0   0.262   -3.7068  -1.2962  -1.0722
 A69  H13   H  HCH2  0   0.236   -5.2320  -0.0386   0.4495
 A69  H13A  H  HCH2  0   0.235   -4.5094   1.4777  -0.0655
 A69  H14   H  HCH2  0   0.244   -5.2416   1.0410  -2.4118
 A69  H14A  H  HCH2  0   0.244   -5.9674  -0.4752  -1.9117
 A69  H16   H  HCH2  0   0.277   -2.0315   1.7341   0.1077
 A69  H16A  H  HCH2  0   0.278   -1.2324   0.9520   1.4349
 A69  H17   H  HCH1  0   0.254    0.0313  -0.4574  -0.3592
 A69  HO18  H  HOH1  0   0.452   -0.8500   1.6416  -2.0055
 A69  H19   H  HCH1  0   0.272    1.0535   1.1831   1.0918
 A69  HN20  H  HNH1  0   0.399    2.0650   0.9883  -1.6625
 A69  H32   H  HCH2  0   0.253    0.5865   3.2045  -1.1553
 A69  H32A  H  HCH2  0   0.269   -0.2258   3.2201   0.4008
 A69  H33   H  HCR6  0   0.243    2.8929   3.9346  -1.3726
 A69  H34   H  HCR6  0   0.252    4.8146   5.1147  -0.3818
 A69  H35   H  HCR6  0   0.252    4.8778   5.5630   2.0518
 A69  H36   H  HCR6  0   0.252    2.9969   4.8223   3.4830
 A69  H37   H  HCR6  0   0.243    1.0819   3.6351   2.4897
 A69  H41   H  HCR6  0   0.245   -6.2055   3.2094  -1.6349
 A69  H42   H  HCR6  0   0.252   -8.2490   4.4087  -0.9600
 A69  H43   H  HCR6  0   0.253  -10.2181   3.1473  -0.1423
 A69  H44   H  HCR6  0   0.253  -10.1214   0.6775  -0.0142
 A69  H45   H  HCR6  0   0.245   -8.0762  -0.5181  -0.6891
 A69  H4    H  HCR6  0   0.303    0.1899  -1.6292   2.6188
 A69  H6    H  HCR6  0   0.287   -1.9149  -3.3157  -0.7440
 A69  H7    H  HCR6  0   0.284    0.1360  -4.4524  -1.4996
 A69  H1    H  HCR5  0   0.313    4.4491  -4.2563   0.6405

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
 A69  C1   N1    aromatic  1.286  0.020  1.286
 A69  C1   S1    aromatic  1.731  0.020  1.731
 A69  N1   C2    aromatic  1.372  0.020  1.372
 A69  S1   C3    aromatic  1.726  0.020  1.726
 A69  C2   C3    aromatic  1.405  0.020  1.405
 A69  C2   C7    aromatic  1.398  0.020  1.398
 A69  C3   C4    aromatic  1.389  0.020  1.389
 A69  C4   C5    aromatic  1.382  0.020  1.382
 A69  C5   C6    aromatic  1.402  0.020  1.402
 A69  C5   S8    single    1.775  0.020  1.775
 A69  C6   C7    aromatic  1.376  0.020  1.376
 A69  S8   O9    double    1.454  0.020  1.454
 A69  S8   O10   double    1.455  0.020  1.455
 A69  S8   N11   single    1.637  0.020  1.637
 A69  N11  C12   single    1.462  0.020  1.462
 A69  N11  C16   single    1.455  0.020  1.455
 A69  C12  C13   single    1.521  0.020  1.521
 A69  C13  C14   single    1.529  0.020  1.529
 A69  C14  C40   single    1.503  0.020  1.503
 A69  C16  C17   single    1.532  0.020  1.532
 A69  C17  O18   single    1.409  0.020  1.409
 A69  C17  C19   single    1.534  0.020  1.534
 A69  C19  N20   single    1.443  0.020  1.443
 A69  C19  C32   single    1.536  0.020  1.536
 A69  N20  C21   single    1.345  0.020  1.345
 A69  C21  C22   single    1.498  0.020  1.498
 A69  C21  O22   double    1.221  0.020  1.221
 A69  C22  C23   aromatic  1.391  0.020  1.391
 A69  C22  C27   aromatic  1.392  0.020  1.392
 A69  C23  C24   aromatic  1.389  0.020  1.389
 A69  C24  C25   aromatic  1.384  0.020  1.384
 A69  C25  C26   aromatic  1.394  0.020  1.394
 A69  C26  C27   aromatic  1.390  0.020  1.390
 A69  C26  O27   single    1.347  0.020  1.347
 A69  C32  C38   single    1.502  0.020  1.502
 A69  C33  C34   aromatic  1.389  0.020  1.389
 A69  C33  C38   aromatic  1.392  0.020  1.392
 A69  C34  C35   aromatic  1.388  0.020  1.388
 A69  C35  C36   aromatic  1.389  0.020  1.389
 A69  C36  C37   aromatic  1.387  0.020  1.387
 A69  C37  C38   aromatic  1.393  0.020  1.393
 A69  C40  C41   aromatic  1.394  0.020  1.394
 A69  C40  C45   aromatic  1.393  0.020  1.393
 A69  C41  C42   aromatic  1.388  0.020  1.388
 A69  C42  C43   aromatic  1.389  0.020  1.389
 A69  C43  C44   aromatic  1.389  0.020  1.389
 A69  C44  C45   aromatic  1.389  0.020  1.389
 A69  C1   H1    single    0.930  0.020  1.080
 A69  C4   H4    single    0.930  0.020  1.080
 A69  C6   H6    single    0.930  0.020  1.080
 A69  C7   H7    single    0.930  0.020  1.080
 A69  C12  H12   single    0.970  0.020  1.090
 A69  C12  H12A  single    0.970  0.020  1.090
 A69  C13  H13   single    0.970  0.020  1.090
 A69  C13  H13A  single    0.970  0.020  1.090
 A69  C14  H14   single    0.970  0.020  1.090
 A69  C14  H14A  single    0.970  0.020  1.090
 A69  C16  H16   single    0.970  0.020  1.090
 A69  C16  H16A  single    0.970  0.020  1.090
 A69  C17  H17   single    0.970  0.020  1.090
 A69  O18  HO18  single    0.850  0.020  0.980
 A69  C19  H19   single    0.970  0.020  1.090
 A69  N20  HN20  single    0.860  0.020  1.020
 A69  C23  H23   single    0.930  0.020  1.080
 A69  C24  H24   single    0.930  0.020  1.080
 A69  C25  H25   single    0.930  0.020  1.080
 A69  C27  H27   single    0.930  0.020  1.080
 A69  O27  HO27  single    0.850  0.020  0.980
 A69  C32  H32   single    0.970  0.020  1.090
 A69  C32  H32A  single    0.970  0.020  1.090
 A69  C33  H33   single    0.930  0.020  1.080
 A69  C34  H34   single    0.930  0.020  1.080
 A69  C35  H35   single    0.930  0.020  1.080
 A69  C36  H36   single    0.930  0.020  1.080
 A69  C37  H37   single    0.930  0.020  1.080
 A69  C41  H41   single    0.930  0.020  1.080
 A69  C42  H42   single    0.930  0.020  1.080
 A69  C43  H43   single    0.930  0.020  1.080
 A69  C44  H44   single    0.930  0.020  1.080
 A69  C45  H45   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
 A69  N20   C21  C22  115.53  3.000
 A69  C22   C21  O22  120.97  3.000
 A69  N20   C21  O22  123.49  3.000
 A69  C23   C22  C27  119.92  3.000
 A69  C27   C22  C21  117.36  3.000
 A69  C23   C22  C21  122.70  3.000
 A69  H27   C27  C26  120.36  3.000
 A69  H27   C27  C22  119.31  3.000
 A69  C26   C27  C22  120.32  3.000
 A69  O27   C26  C25  117.68  3.000
 A69  O27   C26  C27  122.58  3.000
 A69  C25   C26  C27  119.74  3.000
 A69  H25   C25  C24  120.56  3.000
 A69  H25   C25  C26  119.82  3.000
 A69  C24   C25  C26  119.62  3.000
 A69  H24   C24  C23  119.72  3.000
 A69  H24   C24  C25  119.31  3.000
 A69  C23   C24  C25  120.96  3.000
 A69  H23   C23  C24  118.97  3.000
 A69  H23   C23  C22  121.59  3.000
 A69  C24   C23  C22  119.41  3.000
 A69  HO27  O27  C26  110.71  3.000
 A69  S8    N11  C16  119.08  3.000
 A69  C16   N11  C12  119.55  3.000
 A69  S8    N11  C12  121.33  3.000
 A69  H12A  C12  H12  105.89  3.000
 A69  H12A  C12  C13  110.39  3.000
 A69  H12   C12  C13  110.55  3.000
 A69  H12A  C12  N11  110.22  3.000
 A69  H12   C12  N11  107.10  3.000
 A69  C13   C12  N11  112.44  3.000
 A69  H13A  C13  H13  106.89  3.000
 A69  H13A  C13  C14  109.39  3.000
 A69  H13   C13  C14  109.87  3.000
 A69  H13A  C13  C12  109.56  3.000
 A69  H13   C13  C12  109.48  3.000
 A69  C14   C13  C12  111.55  3.000
 A69  H14A  C14  H14  106.62  3.000
 A69  H14A  C14  C40  109.76  3.000
 A69  H14   C14  C40  109.86  3.000
 A69  H14A  C14  C13  109.47  3.000
 A69  H14   C14  C13  109.17  3.000
 A69  C40   C14  C13  111.81  3.000
 A69  H16A  C16  H16  105.17  3.000
 A69  H16A  C16  C17  109.66  3.000
 A69  H16   C16  C17  110.88  3.000
 A69  H16A  C16  N11  109.29  3.000
 A69  H16   C16  N11  107.61  3.000
 A69  C17   C16  N11  113.85  3.000
 A69  H17   C17  C19  105.85  3.000
 A69  H17   C17  O18  104.87  3.000
 A69  C19   C17  O18  112.49  3.000
 A69  H17   C17  C16  108.25  3.000
 A69  C19   C17  C16  111.56  3.000
 A69  O18   C17  C16  113.23  3.000
 A69  HO18  O18  C17  109.52  3.000
 A69  H19   C19  C32  108.61  3.000
 A69  H19   C19  N20  106.97  3.000
 A69  C32   C19  N20  110.78  3.000
 A69  H19   C19  C17  107.35  3.000
 A69  C32   C19  C17  113.84  3.000
 A69  N20   C19  C17  109.01  3.000
 A69  HN20  N20  C19  116.70  3.000
 A69  HN20  N20  C21  119.44  3.000
 A69  C19   N20  C21  123.79  3.000
 A69  H32A  C32  H32  106.77  3.000
 A69  H32A  C32  C38  109.76  3.000
 A69  H32   C32  C38  109.58  3.000
 A69  H32A  C32  C19  109.27  3.000
 A69  H32   C32  C19  110.01  3.000
 A69  C38   C32  C19  111.34  3.000
 A69  H33   C33  C38  119.57  3.000
 A69  H33   C33  C34  119.63  3.000
 A69  C38   C33  C34  120.80  3.000
 A69  H34   C34  C35  120.06  3.000
 A69  H34   C34  C33  119.82  3.000
 A69  C35   C34  C33  120.12  3.000
 A69  H35   C35  C36  120.21  3.000
 A69  H35   C35  C34  120.23  3.000
 A69  C36   C35  C34  119.56  3.000
 A69  H36   C36  C37  119.84  3.000
 A69  H36   C36  C35  120.09  3.000
 A69  C37   C36  C35  120.07  3.000
 A69  H37   C37  C38  119.50  3.000
 A69  H37   C37  C36  119.63  3.000
 A69  C38   C37  C36  120.87  3.000
 A69  C37   C38  C33  118.58  3.000
 A69  C37   C38  C32  120.40  3.000
 A69  C33   C38  C32  120.98  3.000
 A69  C45   C40  C41  118.43  3.000
 A69  C45   C40  C14  120.86  3.000
 A69  C41   C40  C14  120.67  3.000
 A69  H41   C41  C42  119.68  3.000
 A69  H41   C41  C40  119.40  3.000
 A69  C42   C41  C40  120.92  3.000
 A69  H42   C42  C43  120.07  3.000
 A69  H42   C42  C41  119.82  3.000
 A69  C43   C42  C41  120.11  3.000
 A69  H43   C43  C44  120.22  3.000
 A69  H43   C43  C42  120.27  3.000
 A69  C44   C43  C42  119.51  3.000
 A69  H44   C44  C45  119.84  3.000
 A69  H44   C44  C43  120.02  3.000
 A69  C45   C44  C43  120.14  3.000
 A69  H45   C45  C44  119.61  3.000
 A69  H45   C45  C40  119.50  3.000
 A69  C44   C45  C40  120.89  3.000
 A69  H1    C1   S1   119.72  3.000
 A69  H1    C1   N1   123.46  3.000
 A69  S1    C1   N1   116.82  3.000
 A69  C2    N1   C1   110.45  3.000
 A69  C3    S1   C1    88.55  3.000
 A69  C7    C2   C3   119.72  3.000
 A69  C7    C2   N1   125.38  3.000
 A69  C3    C2   N1   114.90  3.000
 A69  C4    C3   C2   121.84  3.000
 A69  C4    C3   S1   128.88  3.000
 A69  C2    C3   S1   109.28  3.000
 A69  H4    C4   C5   121.75  3.000
 A69  H4    C4   C3   121.26  3.000
 A69  C5    C4   C3   116.98  3.000
 A69  S8    C5   C6   118.24  3.000
 A69  S8    C5   C4   119.29  3.000
 A69  C6    C5   C4   122.31  3.000
 A69  H6    C6   C7   119.47  3.000
 A69  H6    C6   C5   120.45  3.000
 A69  C7    C6   C5   120.08  3.000
 A69  H7    C7   C6   120.89  3.000
 A69  H7    C7   C2   120.05  3.000
 A69  C6    C7   C2   119.06  3.000
 A69  O10   S8   O9   119.50  3.000
 A69  O10   S8   C5   106.83  3.000
 A69  O9    S8   C5   108.34  3.000
 A69  O10   S8   N11  109.13  3.000
 A69  O9    S8   N11  107.16  3.000
 A69  C5    S8   N11  104.98  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
 A69  CONST_01  C25   C24  C23  C22     0.00   0.0  0
 A69  CONST_02  C25   C26  C27  C22     0.00   0.0  0
 A69  CONST_03  C24   C23  C22  C27     0.00   0.0  0
 A69  CONST_04  C24   C25  C26  C27     0.00   0.0  0
 A69  CONST_05  C23   C24  C25  C26     0.00   0.0  0
 A69  CONST_06  C23   C22  C27  C26     0.00   0.0  0
 A69  CONST_07  C36   C35  C34  C33     0.00   0.0  0
 A69  CONST_08  C36   C37  C38  C33     0.00   0.0  0
 A69  CONST_09  C37   C38  C33  C34     0.00   0.0  0
 A69  CONST_10  C37   C36  C35  C34     0.00   0.0  0
 A69  CONST_11  C38   C33  C34  C35     0.00   0.0  0
 A69  CONST_12  C38   C37  C36  C35     0.00   0.0  0
 A69  CONST_13  C43   C42  C41  C40     0.00   0.0  0
 A69  CONST_14  C43   C44  C45  C40     0.00   0.0  0
 A69  CONST_15  C44   C45  C40  C41     0.00   0.0  0
 A69  CONST_16  C44   C43  C42  C41     0.00   0.0  0
 A69  CONST_17  C45   C40  C41  C42     0.00   0.0  0
 A69  CONST_18  C45   C44  C43  C42     0.00   0.0  0
 A69  CONST_19  C3    C2   N1   C1      0.00   0.0  0
 A69  CONST_20  C7    C2   N1   C1    180.00   0.0  0
 A69  CONST_21  C2    C3   S1   C1      0.00   0.0  0
 A69  CONST_22  C4    C3   S1   C1    180.00   0.0  0
 A69  CONST_23  C3    S1   C1   N1      0.00   0.0  0
 A69  CONST_24  S1    C3   C2   N1      0.00   0.0  0
 A69  CONST_25  C4    C3   C2   N1    180.00   0.0  0
 A69  CONST_26  C6    C7   C2   N1    180.00   0.0  0
 A69  CONST_27  C2    N1   C1   S1      0.00   0.0  0
 A69  CONST_28  C7    C2   C3   S1    180.00   0.0  0
 A69  CONST_29  C5    C4   C3   S1    180.00   0.0  0
 A69  CONST_30  C5    C4   C3   C2      0.00   0.0  0
 A69  CONST_31  C5    C6   C7   C2      0.00   0.0  0
 A69  CONST_32  C6    C7   C2   C3      0.00   0.0  0
 A69  CONST_33  C6    C5   C4   C3      0.00   0.0  0
 A69  CONST_34  C7    C2   C3   C4      0.00   0.0  0
 A69  CONST_35  C7    C6   C5   C4      0.00   0.0  0
 A69  CONST_36  C24   C23  C22  C21   180.00   0.0  0
 A69  CONST_37  C26   C27  C22  C21   180.00   0.0  0
 A69  CONST_38  O27   C26  C27  C22   180.00   0.0  0
 A69  CONST_39  O27   C26  C25  C24   180.00   0.0  0
 A69  CONST_40  C42   C41  C40  C14   180.00   0.0  0
 A69  CONST_41  C44   C45  C40  C14   180.00   0.0  0
 A69  CONST_42  C34   C33  C38  C32   180.00   0.0  0
 A69  CONST_43  C36   C37  C38  C32   180.00   0.0  0
 A69  CONST_44  S8    C5   C4   C3    180.00   0.0  0
 A69  CONST_45  S8    C5   C6   C7    180.00   0.0  0
 A69  CONST_46  H24   C24  C23  C22   180.00   0.0  0
 A69  CONST_47  H23   C23  C22  C27   180.00   0.0  0
 A69  CONST_48  H25   C25  C26  C27   180.00   0.0  0
 A69  CONST_49  H27   C27  C26  C25   180.00   0.0  0
 A69  CONST_50  H35   C35  C34  C33   180.00   0.0  0
 A69  CONST_51  H37   C37  C38  C33   180.00   0.0  0
 A69  CONST_52  H36   C36  C35  C34   180.00   0.0  0
 A69  CONST_53  H33   C33  C34  C35   180.00   0.0  0
 A69  CONST_54  H34   C34  C35  C36   180.00   0.0  0
 A69  CONST_55  H42   C42  C41  C40   180.00   0.0  0
 A69  CONST_56  H44   C44  C45  C40   180.00   0.0  0
 A69  CONST_57  H45   C45  C40  C41   180.00   0.0  0
 A69  CONST_58  H43   C43  C42  C41   180.00   0.0  0
 A69  CONST_59  H41   C41  C42  C43   180.00   0.0  0
 A69  CONST_60  H7    C7   C2   N1      0.00   0.0  0
 A69  CONST_61  H4    C4   C3   S1      0.00   0.0  0
 A69  CONST_62  H1    C1   N1   C2    180.00   0.0  0
 A69  CONST_63  H6    C6   C7   C2    180.00   0.0  0
 A69  CONST_64  C19   N20  C21  C22   180.00   0.0  0
 A69  CONST_65  HN20  N20  C21  C22     0.00   0.0  0
 A69  CONST_66  C19   N20  C21  O22     0.00   0.0  0
 A69  Var_01    C23   C22  C21  O22  -153.62  30.0  2
 A69  Var_02    C4    C5   S8   N11   102.66  30.0  3
 A69  Var_03    C41   C40  C14  C13    84.78  30.0  2
 A69  Var_04    C33   C38  C32  C19    94.31  30.0  2
 A69  Var_05    C5    S8   N11  C12   106.94  30.0  2
 A69  Var_06    C40   C14  C13  C12   179.83  30.0  3
 A69  Var_07    C14   C13  C12  N11   175.90  30.0  3
 A69  Var_08    C17   C16  N11  C12   -85.35  30.0  3
 A69  Var_09    S8    N11  C12  C13    92.39  30.0  2

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
 A69  chir_01  C17  C16  O18  C19  negativ
 A69  chir_02  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
 A69  plan-1  C21   0.020
 A69  plan-1  C22   0.020
 A69  plan-1  C27   0.020
 A69  plan-1  C26   0.020
 A69  plan-1  C25   0.020
 A69  plan-1  C24   0.020
 A69  plan-1  C23   0.020
 A69  plan-1  O27   0.020
 A69  plan-1  H27   0.020
 A69  plan-1  H25   0.020
 A69  plan-1  H24   0.020
 A69  plan-1  H23   0.020
 A69  plan-2  C32   0.020
 A69  plan-2  C33   0.020
 A69  plan-2  C34   0.020
 A69  plan-2  C35   0.020
 A69  plan-2  C36   0.020
 A69  plan-2  C37   0.020
 A69  plan-2  C38   0.020
 A69  plan-2  H33   0.020
 A69  plan-2  H34   0.020
 A69  plan-2  H35   0.020
 A69  plan-2  H36   0.020
 A69  plan-2  H37   0.020
 A69  plan-3  C14   0.020
 A69  plan-3  C40   0.020
 A69  plan-3  C41   0.020
 A69  plan-3  C42   0.020
 A69  plan-3  C43   0.020
 A69  plan-3  C44   0.020
 A69  plan-3  C45   0.020
 A69  plan-3  H41   0.020
 A69  plan-3  H42   0.020
 A69  plan-3  H43   0.020
 A69  plan-3  H44   0.020
 A69  plan-3  H45   0.020
 A69  plan-4  C1    0.020
 A69  plan-4  N1    0.020
 A69  plan-4  S1    0.020
 A69  plan-4  C2    0.020
 A69  plan-4  C3    0.020
 A69  plan-4  C4    0.020
 A69  plan-4  C5    0.020
 A69  plan-4  C6    0.020
 A69  plan-4  C7    0.020
 A69  plan-4  S8    0.020
 A69  plan-4  H4    0.020
 A69  plan-4  H6    0.020
 A69  plan-4  H7    0.020
 A69  plan-4  H1    0.020
 A69  plan-5  C21   0.020
 A69  plan-5  O22   0.020
 A69  plan-5  C22   0.020
 A69  plan-5  C19   0.020
 A69  plan-5  N20   0.020
 A69  plan-5  HN20  0.020

