# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 15:05:31 2020
#   Inital geometry file: a 183 line input string
#   Ligand name: (2R)-2-benzyl-3-[3-({[4-(piperidin-1-yl)benzoyl]amino}methyl)-4-propoxyphenyl]propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCOc1ccc(C[C@@H](Cc2ccccc2)C(O)=O)cc1CNC(=O)c3ccc(cc3)N4CCCCC4
#
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
 EK8  EK8  '(2R)-2-benzyl-3-[3-({[4-(piperidin-1-yl)benzoyl]amino}methyl)-4-propoxyphenyl]propanoic acid'  ligand  76  38  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_EK8
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
 EK8  N89  N  NT    0  -0.514    7.3908   0.3088  -0.3453
 EK8  C80  C  CH2   0  -0.303    8.5468   0.4032   0.5289
 EK8  C81  C  CH2   0  -0.434    9.7004   1.1199  -0.1601
 EK8  C82  C  CH2   0  -0.444   10.0513   0.4803  -1.4946
 EK8  C83  C  CH2   0  -0.437    8.8039   0.3932  -2.3621
 EK8  C84  C  CH2   0  -0.301    7.6848  -0.3252  -1.6253
 EK8  C99  C  CR16  0  -0.332    4.9768   0.2457  -0.5994
 EK8  C98  C  CR6   0   0.388    6.1317   0.1866   0.2044
 EK8  C19  C  CR16  0  -0.357    5.9289   0.0344   1.5882
 EK8  C17  C  CR16  0  -0.260    4.6572  -0.0228   2.1270
 EK8  C87  C  CR6   0  -0.071    3.5214   0.0771   1.3301
 EK8  C22  C  CR16  0  -0.275    3.7128   0.1987  -0.0468
 EK8  C97  C  C     0   0.543    2.1819   0.0139   1.9717
 EK8  O99  O  O     0  -0.501    2.0147  -0.5680   3.0372
 EK8  N99  N  NH1   0  -0.639    1.1925   0.6604   1.3270
 EK8  C15  C  CH2   0  -0.349   -0.2057   0.5570   1.6787
 EK8  C8   C  CR6   0   0.013   -1.0405   0.0909   0.5161
 EK8  C9   C  CR6   0   0.357   -0.8352  -1.1795  -0.0417
 EK8  O3   O  O2    0  -0.463    0.1152  -1.9300   0.5396
 EK8  C12  C  CH2   0  -0.165    0.5125  -3.1522  -0.0577
 EK8  C13  C  CH2   0  -0.454    1.6914  -3.6954   0.7231
 EK8  C14  C  CH3   0  -0.673    2.1710  -5.0228   0.1529
 EK8  C10  C  CR16  0  -0.365   -1.6025  -1.5862  -1.1292
 EK8  C11  C  CR16  0  -0.303   -2.5735  -0.7393  -1.6498
 EK8  C6   C  CR6   0   0.124   -2.8023   0.5195  -1.1108
 EK8  C5   C  CH2   0  -0.518   -3.8737   1.4161  -1.6648
 EK8  C2   C  CH1   0  -0.352   -5.2857   0.9639  -1.2508
 EK8  C3   C  CH2   0  -0.501   -5.4962   1.0603   0.2673
 EK8  C4   C  CR6   0   0.126   -6.8723   0.6196   0.6835
 EK8  C51  C  CR16  0  -0.306   -7.1920  -0.7365   0.7348
 EK8  C52  C  CR16  0  -0.240   -8.4687  -1.1546   1.0807
 EK8  C53  C  CR16  0  -0.272   -9.4511  -0.2188   1.3819
 EK8  C54  C  CR16  0  -0.240   -9.1442   1.1339   1.3371
 EK8  C55  C  CR16  0  -0.306   -7.8639   1.5477   0.9901
 EK8  C7   C  CR16  0  -0.356   -2.0158   0.9110  -0.0286
 EK8  C1   C  C     0   0.557   -6.3107   1.8242  -1.9519
 EK8  O1   O  O     0  -0.447   -6.3715   3.0241  -1.8338
 EK8  O2   O  OH1   0  -0.582   -7.1390   1.1263  -2.7161
 EK8  H1   H  HCH2  0   0.252    8.2797   0.9706   1.4188
 EK8  H2   H  HCH2  0   0.214    8.8709  -0.5932   0.8654
 EK8  H3   H  HCH2  0   0.221    9.4205   2.1658  -0.3169
 EK8  H4   H  HCH2  0   0.237   10.5598   1.1180   0.5133
 EK8  H5   H  HCH2  0   0.236   10.8341   1.0508  -1.9982
 EK8  H6   H  HCH2  0   0.215   10.4504  -0.5262  -1.3273
 EK8  H7   H  HCH2  0   0.222    8.4684   1.3977  -2.6359
 EK8  H8   H  HCH2  0   0.236    9.0117  -0.1401  -3.2922
 EK8  H9   H  HCH2  0   0.219    7.9745  -1.3737  -1.4594
 EK8  H10  H  HCH2  0   0.256    6.7950  -0.3415  -2.2481
 EK8  H12  H  HCR6  0   0.267    6.7657  -0.0562   2.2650
 EK8  H13  H  HCR6  0   0.253    4.5524  -0.1458   3.1973
 EK8  H14  H  HCR6  0   0.247    2.8662   0.2433  -0.7217
 EK8  H15  H  HNH1  0   0.396    1.4135   1.1921   0.5016
 EK8  H16  H  HCH2  0   0.262   -0.2879  -0.1294   2.5205
 EK8  H17  H  HCH2  0   0.257   -0.5772   1.5258   2.0217
 EK8  H18  H  HCH2  0   0.217   -0.3148  -3.8724  -0.0502
 EK8  H19  H  HCH2  0   0.216    0.7942  -2.9889  -1.1048
 EK8  H20  H  HCH2  0   0.231    2.5031  -2.9638   0.7050
 EK8  H21  H  HCH2  0   0.229    1.4044  -3.8235   1.7695
 EK8  H22  H  HCH3  0   0.224    1.3849  -5.7787   0.1867
 EK8  H23  H  HCH3  0   0.223    2.4899  -4.9221  -0.8858
 EK8  H24  H  HCH3  0   0.238    3.0185  -5.4040   0.7215
 EK8  H25  H  HCR6  0   0.275   -1.4626  -2.5605  -1.5777
 EK8  H26  H  HCR6  0   0.251   -3.1563  -1.0781  -2.4992
 EK8  H27  H  HCH2  0   0.256   -3.7135   2.4436  -1.3317
 EK8  H28  H  HCH2  0   0.266   -3.8120   1.4251  -2.7564
 EK8  H29  H  HCH1  0   0.271   -5.4258  -0.0751  -1.5612
 EK8  H30  H  HCH2  0   0.268   -4.7445   0.4349   0.7536
 EK8  H31  H  HCH2  0   0.252   -5.3112   2.0866   0.5938
 EK8  H32  H  HCR6  0   0.245   -6.4305  -1.4743   0.5074
 EK8  H33  H  HCR6  0   0.254   -8.6968  -2.2122   1.1198
 EK8  H34  H  HCR6  0   0.254  -10.4469  -0.5431   1.6552
 EK8  H35  H  HCR6  0   0.253   -9.9010   1.8706   1.5753
 EK8  H36  H  HCR6  0   0.248   -7.6329   2.6060   0.9615
 EK8  H37  H  HCR6  0   0.247   -2.1627   1.8958   0.4031
 EK8  H38  H  HOH1  0   0.478   -7.7765   1.7192  -3.1436
 EK8  H11  H  HCR6  0   0.265    5.0565   0.3559  -1.6719

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
 EK8  C83  C84  single    1.520  0.020  1.520
 EK8  C83  C82  single    1.522  0.020  1.522
 EK8  C84  N89  single    1.458  0.020  1.458
 EK8  C82  C81  single    1.521  0.020  1.521
 EK8  C14  C13  single    1.522  0.020  1.522
 EK8  N89  C98  single    1.379  0.020  1.379
 EK8  N89  C80  single    1.452  0.020  1.452
 EK8  C98  C99  aromatic  1.408  0.020  1.408
 EK8  C98  C19  aromatic  1.407  0.020  1.407
 EK8  C81  C80  single    1.523  0.020  1.523
 EK8  C99  C22  aromatic  1.380  0.020  1.380
 EK8  C19  C17  aromatic  1.382  0.020  1.382
 EK8  C13  C12  single    1.515  0.020  1.515
 EK8  C22  C87  aromatic  1.395  0.020  1.395
 EK8  C17  C87  aromatic  1.391  0.020  1.391
 EK8  C87  C97  single    1.487  0.020  1.487
 EK8  O99  C97  double    1.226  0.020  1.226
 EK8  C12  O3   single    1.417  0.020  1.417
 EK8  C97  N99  single    1.346  0.020  1.346
 EK8  O3   C9   single    1.343  0.020  1.343
 EK8  N99  C15  single    1.445  0.020  1.445
 EK8  C15  C8   single    1.505  0.020  1.505
 EK8  C9   C8   aromatic  1.403  0.020  1.403
 EK8  C9   C10  aromatic  1.392  0.020  1.392
 EK8  C8   C7   aromatic  1.386  0.020  1.386
 EK8  C10  C11  aromatic  1.390  0.020  1.390
 EK8  C7   C6   aromatic  1.394  0.020  1.394
 EK8  C11  C6   aromatic  1.388  0.020  1.388
 EK8  C6   C5   single    1.503  0.020  1.503
 EK8  C5   C2   single    1.539  0.020  1.539
 EK8  C3   C2   single    1.536  0.020  1.536
 EK8  C3   C4   single    1.504  0.020  1.504
 EK8  C2   C1   single    1.511  0.020  1.511
 EK8  C55  C4   aromatic  1.392  0.020  1.392
 EK8  C55  C54  aromatic  1.390  0.020  1.390
 EK8  C4   C51  aromatic  1.394  0.020  1.394
 EK8  C54  C53  aromatic  1.388  0.020  1.388
 EK8  C1   O1   double    1.207  0.020  1.207
 EK8  C1   O2   single    1.326  0.020  1.326
 EK8  C51  C52  aromatic  1.387  0.020  1.387
 EK8  C53  C52  aromatic  1.390  0.020  1.390
 EK8  C80  H1   single    0.970  0.020  1.090
 EK8  C80  H2   single    0.970  0.020  1.090
 EK8  C81  H3   single    0.970  0.020  1.090
 EK8  C81  H4   single    0.970  0.020  1.090
 EK8  C82  H5   single    0.970  0.020  1.090
 EK8  C82  H6   single    0.970  0.020  1.090
 EK8  C83  H7   single    0.970  0.020  1.090
 EK8  C83  H8   single    0.970  0.020  1.090
 EK8  C84  H9   single    0.970  0.020  1.090
 EK8  C84  H10  single    0.970  0.020  1.090
 EK8  C99  H11  single    0.930  0.020  1.080
 EK8  C19  H12  single    0.930  0.020  1.080
 EK8  C17  H13  single    0.930  0.020  1.080
 EK8  C22  H14  single    0.930  0.020  1.080
 EK8  N99  H15  single    0.860  0.020  1.020
 EK8  C15  H16  single    0.970  0.020  1.090
 EK8  C15  H17  single    0.970  0.020  1.090
 EK8  C12  H18  single    0.970  0.020  1.090
 EK8  C12  H19  single    0.970  0.020  1.090
 EK8  C13  H20  single    0.970  0.020  1.090
 EK8  C13  H21  single    0.970  0.020  1.090
 EK8  C14  H22  single    0.970  0.020  1.090
 EK8  C14  H23  single    0.970  0.020  1.090
 EK8  C14  H24  single    0.970  0.020  1.090
 EK8  C10  H25  single    0.930  0.020  1.080
 EK8  C11  H26  single    0.930  0.020  1.080
 EK8  C5   H27  single    0.970  0.020  1.090
 EK8  C5   H28  single    0.970  0.020  1.090
 EK8  C2   H29  single    0.970  0.020  1.090
 EK8  C3   H30  single    0.970  0.020  1.090
 EK8  C3   H31  single    0.970  0.020  1.090
 EK8  C51  H32  single    0.930  0.020  1.080
 EK8  C52  H33  single    0.930  0.020  1.080
 EK8  C53  H34  single    0.930  0.020  1.080
 EK8  C54  H35  single    0.930  0.020  1.080
 EK8  C55  H36  single    0.930  0.020  1.080
 EK8  C7   H37  single    0.930  0.020  1.080
 EK8  O2   H38  single    0.850  0.020  0.980

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
 EK8  C98  N89  C84  119.69  3.000
 EK8  C98  N89  C80  119.50  3.000
 EK8  C84  N89  C80  113.34  3.000
 EK8  H2   C80  H1   107.11  3.000
 EK8  H2   C80  C81  109.96  3.000
 EK8  H1   C80  C81  108.08  3.000
 EK8  H2   C80  N89  111.08  3.000
 EK8  H1   C80  N89  109.31  3.000
 EK8  C81  C80  N89  111.17  3.000
 EK8  H4   C81  H3   106.94  3.000
 EK8  H4   C81  C82  111.03  3.000
 EK8  H3   C81  C82  109.59  3.000
 EK8  H4   C81  C80  108.45  3.000
 EK8  H3   C81  C80  108.72  3.000
 EK8  C82  C81  C80  111.95  3.000
 EK8  H6   C82  H5   106.82  3.000
 EK8  H6   C82  C83  109.45  3.000
 EK8  H5   C82  C83  110.78  3.000
 EK8  H6   C82  C81  109.66  3.000
 EK8  H5   C82  C81  110.52  3.000
 EK8  C83  C82  C81  109.58  3.000
 EK8  H8   C83  H7   107.07  3.000
 EK8  H8   C83  C84  108.79  3.000
 EK8  H7   C83  C84  109.24  3.000
 EK8  H8   C83  C82  110.95  3.000
 EK8  H7   C83  C82  109.97  3.000
 EK8  C84  C83  C82  110.74  3.000
 EK8  H10  C84  H9   106.73  3.000
 EK8  H10  C84  C83  109.40  3.000
 EK8  H9   C84  C83  109.24  3.000
 EK8  H10  C84  N89  110.16  3.000
 EK8  H9   C84  N89  109.57  3.000
 EK8  C83  C84  N89  111.61  3.000
 EK8  H11  C99  C22  117.92  3.000
 EK8  H11  C99  C98  120.66  3.000
 EK8  C22  C99  C98  121.40  3.000
 EK8  C19  C98  C99  116.59  3.000
 EK8  C19  C98  N89  122.23  3.000
 EK8  C99  C98  N89  121.16  3.000
 EK8  H12  C19  C17  117.72  3.000
 EK8  H12  C19  C98  120.91  3.000
 EK8  C17  C19  C98  121.37  3.000
 EK8  H13  C17  C87  119.71  3.000
 EK8  H13  C17  C19  118.63  3.000
 EK8  C87  C17  C19  121.66  3.000
 EK8  C97  C87  C22  123.58  3.000
 EK8  C97  C87  C17  119.04  3.000
 EK8  C22  C87  C17  117.36  3.000
 EK8  H14  C22  C87  120.73  3.000
 EK8  H14  C22  C99  117.69  3.000
 EK8  C87  C22  C99  121.58  3.000
 EK8  N99  C97  O99  122.96  3.000
 EK8  N99  C97  C87  115.80  3.000
 EK8  O99  C97  C87  121.22  3.000
 EK8  H15  N99  C15  116.72  3.000
 EK8  H15  N99  C97  119.02  3.000
 EK8  C15  N99  C97  124.06  3.000
 EK8  H17  C15  H16  106.88  3.000
 EK8  H17  C15  C8   109.17  3.000
 EK8  H16  C15  C8   111.10  3.000
 EK8  H17  C15  N99  109.98  3.000
 EK8  H16  C15  N99  107.82  3.000
 EK8  C8   C15  N99  111.76  3.000
 EK8  C7   C8   C9   118.86  3.000
 EK8  C7   C8   C15  120.71  3.000
 EK8  C9   C8   C15  120.43  3.000
 EK8  C10  C9   O3   124.40  3.000
 EK8  C10  C9   C8   119.65  3.000
 EK8  O3   C9   C8   115.95  3.000
 EK8  C12  O3   C9   119.86  3.000
 EK8  H19  C12  H18  107.34  3.000
 EK8  H19  C12  C13  110.22  3.000
 EK8  H18  C12  C13  110.37  3.000
 EK8  H19  C12  O3   110.25  3.000
 EK8  H18  C12  O3   110.60  3.000
 EK8  C13  C12  O3   108.08  3.000
 EK8  H21  C13  H20  106.82  3.000
 EK8  H21  C13  C14  109.83  3.000
 EK8  H20  C13  C14  110.10  3.000
 EK8  H21  C13  C12  109.35  3.000
 EK8  H20  C13  C12  109.23  3.000
 EK8  C14  C13  C12  111.40  3.000
 EK8  H24  C14  H23  107.56  3.000
 EK8  H24  C14  H22  107.57  3.000
 EK8  H23  C14  H22  107.70  3.000
 EK8  H24  C14  C13  110.78  3.000
 EK8  H23  C14  C13  111.60  3.000
 EK8  H22  C14  C13  111.44  3.000
 EK8  H25  C10  C11  118.95  3.000
 EK8  H25  C10  C9   121.06  3.000
 EK8  C11  C10  C9   119.99  3.000
 EK8  H26  C11  C6   119.92  3.000
 EK8  H26  C11  C10  118.59  3.000
 EK8  C6   C11  C10  121.49  3.000
 EK8  C7   C6   C5   121.38  3.000
 EK8  C5   C6   C11  121.02  3.000
 EK8  C7   C6   C11  117.59  3.000
 EK8  H28  C5   H27  106.77  3.000
 EK8  H28  C5   C2   108.82  3.000
 EK8  H27  C5   C2   109.21  3.000
 EK8  H28  C5   C6   109.43  3.000
 EK8  H27  C5   C6   110.14  3.000
 EK8  C2   C5   C6   112.30  3.000
 EK8  H29  C2   C1   108.81  3.000
 EK8  H29  C2   C3   108.83  3.000
 EK8  C1   C2   C3   109.27  3.000
 EK8  H29  C2   C5   108.68  3.000
 EK8  C1   C2   C5   109.29  3.000
 EK8  C3   C2   C5   111.91  3.000
 EK8  H31  C3   H30  106.75  3.000
 EK8  H31  C3   C4   110.33  3.000
 EK8  H30  C3   C4   109.80  3.000
 EK8  H31  C3   C2   109.34  3.000
 EK8  H30  C3   C2   108.06  3.000
 EK8  C4   C3   C2   112.38  3.000
 EK8  C55  C4   C51  118.49  3.000
 EK8  C51  C4   C3   120.34  3.000
 EK8  C55  C4   C3   121.15  3.000
 EK8  H32  C51  C52  119.57  3.000
 EK8  H32  C51  C4   119.54  3.000
 EK8  C52  C51  C4   120.89  3.000
 EK8  H33  C52  C53  120.07  3.000
 EK8  H33  C52  C51  119.83  3.000
 EK8  C53  C52  C51  120.11  3.000
 EK8  H34  C53  C54  120.24  3.000
 EK8  H34  C53  C52  120.22  3.000
 EK8  C54  C53  C52  119.54  3.000
 EK8  H35  C54  C55  119.76  3.000
 EK8  H35  C54  C53  120.10  3.000
 EK8  C55  C54  C53  120.14  3.000
 EK8  H36  C55  C54  119.59  3.000
 EK8  H36  C55  C4   119.57  3.000
 EK8  C54  C55  C4   120.84  3.000
 EK8  H37  C7   C6   119.17  3.000
 EK8  H37  C7   C8   118.42  3.000
 EK8  C6   C7   C8   122.41  3.000
 EK8  O2   C1   O1   123.24  3.000
 EK8  O2   C1   C2   113.06  3.000
 EK8  O1   C1   C2   123.69  3.000
 EK8  H38  O2   C1   110.06  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
 EK8  CONST_01  C17  C19  C98  C99     0.00   0.0  0
 EK8  CONST_02  C17  C87  C22  C99     0.00   0.0  0
 EK8  CONST_03  C87  C22  C99  C98     0.00   0.0  0
 EK8  CONST_04  C87  C17  C19  C98     0.00   0.0  0
 EK8  CONST_05  C22  C99  C98  C19     0.00   0.0  0
 EK8  CONST_06  C22  C87  C17  C19     0.00   0.0  0
 EK8  CONST_07  C11  C10  C9   C8      0.00   0.0  0
 EK8  CONST_08  C11  C6   C7   C8      0.00   0.0  0
 EK8  CONST_09  C6   C7   C8   C9      0.00   0.0  0
 EK8  CONST_10  C6   C11  C10  C9      0.00   0.0  0
 EK8  CONST_11  C7   C8   C9   C10     0.00   0.0  0
 EK8  CONST_12  C7   C6   C11  C10     0.00   0.0  0
 EK8  CONST_13  C53  C54  C55  C4      0.00   0.0  0
 EK8  CONST_14  C53  C52  C51  C4      0.00   0.0  0
 EK8  CONST_15  C54  C55  C4   C51     0.00   0.0  0
 EK8  CONST_16  C54  C53  C52  C51     0.00   0.0  0
 EK8  CONST_17  C55  C4   C51  C52     0.00   0.0  0
 EK8  CONST_18  C55  C54  C53  C52     0.00   0.0  0
 EK8  CONST_19  C22  C99  C98  N89   180.00   0.0  0
 EK8  CONST_20  C17  C19  C98  N89   180.00   0.0  0
 EK8  CONST_21  C97  C87  C22  C99   180.00   0.0  0
 EK8  CONST_22  C97  C87  C17  C19   180.00   0.0  0
 EK8  CONST_23  C10  C9   C8   C15   180.00   0.0  0
 EK8  CONST_24  C6   C7   C8   C15   180.00   0.0  0
 EK8  CONST_25  C5   C6   C7   C8    180.00   0.0  0
 EK8  CONST_26  C7   C8   C9   O3    180.00   0.0  0
 EK8  CONST_27  C11  C10  C9   O3    180.00   0.0  0
 EK8  CONST_28  C5   C6   C11  C10   180.00   0.0  0
 EK8  CONST_29  C54  C55  C4   C3    180.00   0.0  0
 EK8  CONST_30  C52  C51  C4   C3    180.00   0.0  0
 EK8  CONST_31  H11  C99  C98  N89     0.00   0.0  0
 EK8  CONST_32  H12  C19  C98  N89     0.00   0.0  0
 EK8  CONST_33  H14  C22  C99  C98   180.00   0.0  0
 EK8  CONST_34  H13  C17  C19  C98   180.00   0.0  0
 EK8  CONST_35  H25  C10  C9   C8    180.00   0.0  0
 EK8  CONST_36  H37  C7   C8   C9    180.00   0.0  0
 EK8  CONST_37  H26  C11  C10  C9    180.00   0.0  0
 EK8  CONST_38  H35  C54  C55  C4    180.00   0.0  0
 EK8  CONST_39  H33  C52  C51  C4    180.00   0.0  0
 EK8  CONST_40  H36  C55  C4   C51   180.00   0.0  0
 EK8  CONST_41  H34  C53  C52  C51   180.00   0.0  0
 EK8  CONST_42  H32  C51  C52  C53   180.00   0.0  0
 EK8  CONST_43  C15  N99  C97  C87   180.00   0.0  0
 EK8  CONST_44  H15  N99  C97  C87     0.00   0.0  0
 EK8  CONST_45  C15  N99  C97  O99     0.00   0.0  0
 EK8  CONST_46  H38  O2   C1   C2    180.00   0.0  0
 EK8  Var_01    C82  C83  C84  N89    55.66  30.0  1
 EK8  Var_02    C82  C81  C80  N89   -54.12  30.0  1
 EK8  Var_03    C83  C84  N89  C80   -56.53  30.0  1
 EK8  Var_04    C99  C98  N89  C80   172.68  30.0  2
 EK8  Var_05    C83  C82  C81  C80    53.87  30.0  1
 EK8  Var_06    C84  C83  C82  C81   -54.23  30.0  1
 EK8  Var_07    C84  N89  C80  C81    55.23  30.0  1
 EK8  Var_08    O99  C97  C87  C17   -25.93  30.0  2
 EK8  Var_09    C9   C8   C15  N99    63.18  30.0  2
 EK8  Var_10    C10  C9   O3   C12     8.34  30.0  2
 EK8  Var_11    C2   C5   C6   C11    74.91  30.0  2
 EK8  Var_12    C55  C4   C3   C2   -101.68  30.0  2
 EK8  Var_13    C8   C15  N99  C97  -123.19  30.0  3
 EK8  Var_14    C13  C12  O3   C9    173.77  30.0  2
 EK8  Var_15    C14  C13  C12  O3    179.31  30.0  1
 EK8  Var_16    H22  C14  C13  C12   -60.28  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
 EK8  chir_01  C2  C5  C3  C1  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
 EK8  plan-1  N89  0.020
 EK8  plan-1  C99  0.020
 EK8  plan-1  C98  0.020
 EK8  plan-1  C19  0.020
 EK8  plan-1  C17  0.020
 EK8  plan-1  C87  0.020
 EK8  plan-1  C22  0.020
 EK8  plan-1  C97  0.020
 EK8  plan-1  H12  0.020
 EK8  plan-1  H13  0.020
 EK8  plan-1  H14  0.020
 EK8  plan-1  H11  0.020
 EK8  plan-2  C15  0.020
 EK8  plan-2  C8   0.020
 EK8  plan-2  C9   0.020
 EK8  plan-2  O3   0.020
 EK8  plan-2  C10  0.020
 EK8  plan-2  C11  0.020
 EK8  plan-2  C6   0.020
 EK8  plan-2  C5   0.020
 EK8  plan-2  C7   0.020
 EK8  plan-2  H25  0.020
 EK8  plan-2  H26  0.020
 EK8  plan-2  H37  0.020
 EK8  plan-3  C3   0.020
 EK8  plan-3  C4   0.020
 EK8  plan-3  C51  0.020
 EK8  plan-3  C52  0.020
 EK8  plan-3  C53  0.020
 EK8  plan-3  C54  0.020
 EK8  plan-3  C55  0.020
 EK8  plan-3  H32  0.020
 EK8  plan-3  H33  0.020
 EK8  plan-3  H34  0.020
 EK8  plan-3  H35  0.020
 EK8  plan-3  H36  0.020
 EK8  plan-4  C87  0.020
 EK8  plan-4  C97  0.020
 EK8  plan-4  O99  0.020
 EK8  plan-4  N99  0.020
 EK8  plan-4  C15  0.020
 EK8  plan-4  H15  0.020
 EK8  plan-5  C2   0.020
 EK8  plan-5  C1   0.020
 EK8  plan-5  O1   0.020
 EK8  plan-5  O2   0.020
 EK8  plan-5  H38  0.020

