# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 11:43:23 2020
#   Inital geometry file: a 192 line input string
#   Ligand name: 2-{3-[(5-{[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl}-2,3-dimethyl-1H-indol-1-yl)methyl]phenoxy}-2-methylpropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](NC(=O)c1ccc2n(Cc3cccc(OC(C)(C)C(O)=O)c3)c(C)c(C)c2c1)c4ccc(cc4)C(C)(C)C
#
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
 EKS  EKS  '2-{3-[(5-{[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl}-2,3-dimethyl-1H-indol-1-yl)methyl]phenoxy}-2-methylpropanoic acid'  ligand  79  40  .  2021-08-08  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_EKS
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
 EKS  C10  C  CH3    0  -0.754   1.4287   4.8047   2.2427
 EKS  C13  C  CR6    0   0.120   3.6732   0.3906  -0.4747
 EKS  C15  C  CR16   0  -0.236   3.4003  -1.3966   1.0952
 EKS  C17  C  CR6    0   0.416   5.4830  -1.1821  -0.0863
 EKS  C20  C  CT     0   0.083   7.4602  -2.5712   0.2015
 EKS  C21  C  C      0   0.400   6.7082  -3.9245   0.0332
 EKS  C24  C  C      0   0.536  -3.3174   2.9479  -0.1210
 EKS  C28  C  CR6    0   0.105  -6.1374   0.6160  -0.3038
 EKS  C01  C  CR6    0  -0.042  -1.8510   2.7289  -0.2780
 EKS  C02  C  CR16   0  -0.321  -1.3227   1.8512  -1.2446
 EKS  C03  C  CR16   0  -0.300   0.0382   1.6706  -1.3926
 EKS  C04  C  CR56   0   0.353   0.8834   2.3835  -0.5456
 EKS  C05  C  CR56   0   0.100   0.3789   3.2677   0.4324
 EKS  C06  C  CR16   0  -0.405  -0.9968   3.4463   0.5485
 EKS  C08  C  CR5    0   0.309   2.6181   3.2635   0.5600
 EKS  C09  C  CR5    0  -0.086   1.5026   3.8171   1.1280
 EKS  C11  C  CH3    0  -0.747   4.0520   3.4744   0.8870
 EKS  C12  C  CH2    0  -0.386   3.1481   1.5885  -1.2296
 EKS  C14  C  CR16   0  -0.318   2.8818  -0.2863   0.4493
 EKS  C16  C  CR16   0  -0.379   4.6872  -1.8541   0.8424
 EKS  C18  C  CR16   0  -0.425   4.9600  -0.0557  -0.7299
 EKS  C27  C  CH1    0  -0.145  -5.5696   2.0076  -0.4478
 EKS  C29  C  CR16   0  -0.289  -5.9981  -0.3323  -1.3167
 EKS  C30  C  CR16   0  -0.297  -6.5250  -1.6044  -1.1745
 EKS  C31  C  CR6    0   0.185  -7.2221  -1.9864  -0.0243
 EKS  C32  C  CR16   0  -0.321  -7.3569  -1.0330   0.9804
 EKS  C33  C  CR16   0  -0.301  -6.8208   0.2433   0.8439
 EKS  C34  C  CH3    0  -0.649  -6.1273   2.7320  -1.6708
 EKS  C35  C  CT     0  -0.170  -7.7925  -3.3964   0.0863
 EKS  C36  C  CH3    0  -0.630  -6.6398  -4.4093   0.0836
 EKS  C37  C  CH3    0  -0.666  -8.6012  -3.5929   1.3687
 EKS  C38  C  CH3    0  -0.634  -8.7131  -3.6699  -1.1106
 EKS  C39  C  CH3    0  -0.661   7.7974  -2.2122   1.6434
 EKS  C40  C  CH3    0  -0.672   8.7508  -2.6726  -0.6076
 EKS  N07  N  NR5    0  -0.573   2.2439   2.4055  -0.4594
 EKS  N26  N  NH1    0  -0.661  -4.1157   1.9306  -0.4926
 EKS  O19  O  O2     0  -0.495   6.7419  -1.4976  -0.4247
 EKS  O22  O  OC    -1  -0.595   6.8337  -4.7458   0.9608
 EKS  O23  O  O      0  -0.593   6.0950  -4.0792  -1.0360
 EKS  O25  O  O      0  -0.503  -3.7630   3.9951   0.3358
 EKS  H1   H  HCH3   0   0.238   0.9769   5.7446   1.9182
 EKS  H2   H  HCH3   0   0.238   0.8219   4.4294   3.0697
 EKS  H3   H  HCH3   0   0.242   2.4135   5.0388   2.6449
 EKS  H4   H  HCR6   0   0.254   2.7924  -1.9264   1.8176
 EKS  H5   H  HCR6   0   0.246  -1.9802   1.3196  -1.9209
 EKS  H6   H  HCR6   0   0.266   0.4198   0.9986  -2.1504
 EKS  H7   H  HCR6   0   0.244  -1.4030   4.1276   1.2857
 EKS  H8   H  HCH3   0   0.256   4.6184   3.8310   0.0244
 EKS  H9   H  HCH3   0   0.263   4.1562   4.2166   1.6756
 EKS  H10  H  HCH3   0   0.257   4.5307   2.5560   1.2323
 EKS  H11  H  HCH2   0   0.280   3.9786   2.2011  -1.5849
 EKS  H12  H  HCH2   0   0.289   2.6185   1.2604  -2.1259
 EKS  H13  H  HCR6   0   0.246   1.8758   0.0465   0.6705
 EKS  H14  H  HCR6   0   0.271   5.0394  -2.7213   1.3811
 EKS  H15  H  HCR6   0   0.249   5.5866   0.4768  -1.4372
 EKS  H16  H  HCH1   0   0.261  -5.8438   2.5773   0.4428
 EKS  H17  H  HCR6   0   0.252  -5.4811  -0.0794  -2.2361
 EKS  H18  H  HCR6   0   0.247  -6.3959  -2.3080  -1.9878
 EKS  H19  H  HCR6   0   0.251  -7.8858  -1.2690   1.8938
 EKS  H20  H  HCR6   0   0.249  -6.9461   0.9583   1.6487
 EKS  H21  H  HCH3   0   0.226  -5.8550   2.2183  -2.5933
 EKS  H22  H  HCH3   0   0.235  -7.2149   2.7845  -1.6177
 EKS  H23  H  HCH3   0   0.241  -5.7423   3.7500  -1.7228
 EKS  H24  H  HCH3   0   0.228  -5.9779  -4.2547   0.9375
 EKS  H25  H  HCH3   0   0.227  -7.0309  -5.4272   0.1438
 EKS  H26  H  HCH3   0   0.228  -6.0355  -4.3423  -0.8222
 EKS  H27  H  HCH3   0   0.230  -9.4456  -2.9040   1.4292
 EKS  H28  H  HCH3   0   0.237  -9.0023  -4.6072   1.3982
 EKS  H29  H  HCH3   0   0.230  -7.9905  -3.4601   2.2636
 EKS  H30  H  HCH3   0   0.228  -8.1773  -3.6272  -2.0596
 EKS  H31  H  HCH3   0   0.228  -9.1509  -4.6673  -1.0327
 EKS  H32  H  HCH3   0   0.229  -9.5304  -2.9478  -1.1537
 EKS  H33  H  HCH3   0   0.232   8.4712  -2.9548   2.0662
 EKS  H34  H  HCH3   0   0.220   8.3048  -1.2461   1.6805
 EKS  H35  H  HCH3   0   0.234   6.9253  -2.1593   2.2931
 EKS  H36  H  HCH3   0   0.235   8.5435  -2.8729  -1.6591
 EKS  H37  H  HCH3   0   0.231   9.3339  -1.7521  -0.5376
 EKS  H38  H  HCH3   0   0.229   9.3665  -3.4863  -0.2244
 EKS  H39  H  HNH1   0   0.404  -3.7017   1.0499  -0.7512

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
 EKS  C40  C20  single    1.527  0.020  1.527
 EKS  O23  C21  deloc     1.242  0.020  1.242
 EKS  C39  C20  single    1.524  0.020  1.524
 EKS  C20  C21  single    1.557  0.020  1.557
 EKS  C20  O19  single    1.435  0.020  1.435
 EKS  C11  C08  single    1.486  0.020  1.486
 EKS  C21  O22  deloc     1.245  0.020  1.245
 EKS  O19  C17  single    1.341  0.020  1.341
 EKS  C18  C17  aromatic  1.399  0.020  1.399
 EKS  C18  C13  aromatic  1.386  0.020  1.386
 EKS  C12  C13  single    1.510  0.020  1.510
 EKS  C12  N07  single    1.442  0.020  1.442
 EKS  C17  C16  aromatic  1.396  0.020  1.396
 EKS  C08  N07  aromatic  1.384  0.020  1.384
 EKS  C08  C09  aromatic  1.369  0.020  1.369
 EKS  C13  C14  aromatic  1.392  0.020  1.392
 EKS  N07  C04  aromatic  1.363  0.020  1.363
 EKS  C16  C15  aromatic  1.389  0.020  1.389
 EKS  C10  C09  single    1.491  0.020  1.491
 EKS  C14  C15  aromatic  1.385  0.020  1.385
 EKS  C09  C05  aromatic  1.431  0.020  1.431
 EKS  C04  C05  aromatic  1.412  0.020  1.412
 EKS  C04  C03  aromatic  1.393  0.020  1.393
 EKS  C05  C06  aromatic  1.392  0.020  1.392
 EKS  C03  C02  aromatic  1.381  0.020  1.381
 EKS  C06  C01  aromatic  1.388  0.020  1.388
 EKS  C02  C01  aromatic  1.408  0.020  1.408
 EKS  C01  C24  single    1.491  0.020  1.491
 EKS  C24  O25  double    1.226  0.020  1.226
 EKS  C24  N26  single    1.345  0.020  1.345
 EKS  N26  C27  single    1.457  0.020  1.457
 EKS  C27  C34  single    1.527  0.020  1.527
 EKS  C27  C28  single    1.510  0.020  1.510
 EKS  C29  C28  aromatic  1.395  0.020  1.395
 EKS  C29  C30  aromatic  1.384  0.020  1.384
 EKS  C28  C33  aromatic  1.387  0.020  1.387
 EKS  C30  C31  aromatic  1.398  0.020  1.398
 EKS  C33  C32  aromatic  1.391  0.020  1.391
 EKS  C31  C32  aromatic  1.392  0.020  1.392
 EKS  C31  C35  single    1.525  0.020  1.525
 EKS  C38  C35  single    1.535  0.020  1.535
 EKS  C35  C36  single    1.534  0.020  1.534
 EKS  C35  C37  single    1.529  0.020  1.529
 EKS  C10  H1   single    0.970  0.020  1.090
 EKS  C10  H2   single    0.970  0.020  1.090
 EKS  C10  H3   single    0.970  0.020  1.090
 EKS  C15  H4   single    0.930  0.020  1.080
 EKS  C02  H5   single    0.930  0.020  1.080
 EKS  C03  H6   single    0.930  0.020  1.080
 EKS  C06  H7   single    0.930  0.020  1.080
 EKS  C11  H8   single    0.970  0.020  1.090
 EKS  C11  H9   single    0.970  0.020  1.090
 EKS  C11  H10  single    0.970  0.020  1.090
 EKS  C12  H11  single    0.970  0.020  1.090
 EKS  C12  H12  single    0.970  0.020  1.090
 EKS  C14  H13  single    0.930  0.020  1.080
 EKS  C16  H14  single    0.930  0.020  1.080
 EKS  C18  H15  single    0.930  0.020  1.080
 EKS  C27  H16  single    0.970  0.020  1.090
 EKS  C29  H17  single    0.930  0.020  1.080
 EKS  C30  H18  single    0.930  0.020  1.080
 EKS  C32  H19  single    0.930  0.020  1.080
 EKS  C33  H20  single    0.930  0.020  1.080
 EKS  C34  H21  single    0.970  0.020  1.090
 EKS  C34  H22  single    0.970  0.020  1.090
 EKS  C34  H23  single    0.970  0.020  1.090
 EKS  C36  H24  single    0.970  0.020  1.090
 EKS  C36  H25  single    0.970  0.020  1.090
 EKS  C36  H26  single    0.970  0.020  1.090
 EKS  C37  H27  single    0.970  0.020  1.090
 EKS  C37  H28  single    0.970  0.020  1.090
 EKS  C37  H29  single    0.970  0.020  1.090
 EKS  C38  H30  single    0.970  0.020  1.090
 EKS  C38  H31  single    0.970  0.020  1.090
 EKS  C38  H32  single    0.970  0.020  1.090
 EKS  C39  H33  single    0.970  0.020  1.090
 EKS  C39  H34  single    0.970  0.020  1.090
 EKS  C39  H35  single    0.970  0.020  1.090
 EKS  C40  H36  single    0.970  0.020  1.090
 EKS  C40  H37  single    0.970  0.020  1.090
 EKS  C40  H38  single    0.970  0.020  1.090
 EKS  N26  H39  single    0.860  0.020  1.020

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
 EKS  H3   C10  H2   107.25  3.000
 EKS  H3   C10  H1   107.38  3.000
 EKS  H2   C10  H1   106.91  3.000
 EKS  H3   C10  C09  111.93  3.000
 EKS  H2   C10  C09  111.47  3.000
 EKS  H1   C10  C09  111.61  3.000
 EKS  C18  C13  C14  119.57  3.000
 EKS  C14  C13  C12  121.32  3.000
 EKS  C18  C13  C12  119.10  3.000
 EKS  H4   C15  C16  118.72  3.000
 EKS  H4   C15  C14  119.55  3.000
 EKS  C16  C15  C14  121.73  3.000
 EKS  O19  C17  C18  115.11  3.000
 EKS  C18  C17  C16  118.74  3.000
 EKS  O19  C17  C16  126.15  3.000
 EKS  O19  C20  C40  103.97  3.000
 EKS  O19  C20  C39  110.33  3.000
 EKS  C40  C20  C39  109.27  3.000
 EKS  O19  C20  C21  111.17  3.000
 EKS  C39  C20  C21  114.45  3.000
 EKS  C40  C20  C21  107.05  3.000
 EKS  O23  C21  O22  127.49  3.000
 EKS  O22  C21  C20  116.36  3.000
 EKS  O23  C21  C20  116.08  3.000
 EKS  O25  C24  N26  122.21  3.000
 EKS  N26  C24  C01  116.32  3.000
 EKS  O25  C24  C01  121.47  3.000
 EKS  C33  C28  C29  117.88  3.000
 EKS  C33  C28  C27  120.79  3.000
 EKS  C29  C28  C27  121.33  3.000
 EKS  C06  C01  C02  119.99  3.000
 EKS  C02  C01  C24  122.18  3.000
 EKS  C06  C01  C24  117.81  3.000
 EKS  H5   C02  C03  117.86  3.000
 EKS  H5   C02  C01  120.46  3.000
 EKS  C03  C02  C01  121.65  3.000
 EKS  H6   C03  C04  121.97  3.000
 EKS  H6   C03  C02  120.25  3.000
 EKS  C04  C03  C02  117.78  3.000
 EKS  N07  C04  C05  107.62  3.000
 EKS  C05  C04  C03  121.66  3.000
 EKS  N07  C04  C03  130.71  3.000
 EKS  C09  C05  C06  133.32  3.000
 EKS  C06  C05  C04  119.43  3.000
 EKS  C09  C05  C04  107.25  3.000
 EKS  H7   C06  C05  120.54  3.000
 EKS  H7   C06  C01  119.97  3.000
 EKS  C05  C06  C01  119.48  3.000
 EKS  N07  C08  C11  120.73  3.000
 EKS  N07  C08  C09  109.64  3.000
 EKS  C11  C08  C09  129.63  3.000
 EKS  C08  C09  C05  106.43  3.000
 EKS  C05  C09  C10  125.35  3.000
 EKS  C08  C09  C10  128.21  3.000
 EKS  H10  C11  H9   107.62  3.000
 EKS  H10  C11  H8   107.29  3.000
 EKS  H9   C11  H8   107.47  3.000
 EKS  H10  C11  C08  111.92  3.000
 EKS  H9   C11  C08  110.42  3.000
 EKS  H8   C11  C08  111.91  3.000
 EKS  H12  C12  H11  105.70  3.000
 EKS  H12  C12  N07  107.74  3.000
 EKS  H11  C12  N07  109.45  3.000
 EKS  H12  C12  C13  109.92  3.000
 EKS  H11  C12  C13  110.08  3.000
 EKS  N07  C12  C13  113.61  3.000
 EKS  H13  C14  C15  119.94  3.000
 EKS  H13  C14  C13  120.96  3.000
 EKS  C15  C14  C13  119.10  3.000
 EKS  H14  C16  C17  122.18  3.000
 EKS  H14  C16  C15  118.42  3.000
 EKS  C17  C16  C15  119.40  3.000
 EKS  H15  C18  C17  118.64  3.000
 EKS  H15  C18  C13  119.90  3.000
 EKS  C17  C18  C13  121.46  3.000
 EKS  H16  C27  N26  107.65  3.000
 EKS  H16  C27  C34  108.30  3.000
 EKS  N26  C27  C34  111.41  3.000
 EKS  H16  C27  C28  107.98  3.000
 EKS  C34  C27  C28  112.10  3.000
 EKS  N26  C27  C28  109.24  3.000
 EKS  H17  C29  C30  118.87  3.000
 EKS  H17  C29  C28  120.31  3.000
 EKS  C30  C29  C28  120.82  3.000
 EKS  H18  C30  C31  119.98  3.000
 EKS  H18  C30  C29  118.32  3.000
 EKS  C31  C30  C29  121.69  3.000
 EKS  C35  C31  C32  123.02  3.000
 EKS  C35  C31  C30  119.91  3.000
 EKS  C32  C31  C30  117.07  3.000
 EKS  H19  C32  C33  118.13  3.000
 EKS  H19  C32  C31  120.50  3.000
 EKS  C33  C32  C31  121.36  3.000
 EKS  H20  C33  C32  119.21  3.000
 EKS  H20  C33  C28  119.61  3.000
 EKS  C32  C33  C28  121.18  3.000
 EKS  H23  C34  H22  108.05  3.000
 EKS  H23  C34  H21  108.15  3.000
 EKS  H22  C34  H21  108.24  3.000
 EKS  H23  C34  C27  110.64  3.000
 EKS  H22  C34  C27  110.38  3.000
 EKS  H21  C34  C27  111.28  3.000
 EKS  C38  C35  C37  108.30  3.000
 EKS  C37  C35  C36  108.30  3.000
 EKS  C38  C35  C36  109.37  3.000
 EKS  C37  C35  C31  112.18  3.000
 EKS  C36  C35  C31  109.22  3.000
 EKS  C38  C35  C31  109.43  3.000
 EKS  H26  C36  H25  107.54  3.000
 EKS  H26  C36  H24  107.75  3.000
 EKS  H25  C36  H24  107.82  3.000
 EKS  H26  C36  C35  112.15  3.000
 EKS  H25  C36  C35  110.25  3.000
 EKS  H24  C36  C35  111.14  3.000
 EKS  H29  C37  H28  107.25  3.000
 EKS  H29  C37  H27  108.09  3.000
 EKS  H28  C37  H27  107.51  3.000
 EKS  H29  C37  C35  112.09  3.000
 EKS  H28  C37  C35  109.67  3.000
 EKS  H27  C37  C35  112.01  3.000
 EKS  H32  C38  H31  107.88  3.000
 EKS  H32  C38  H30  107.91  3.000
 EKS  H31  C38  H30  107.14  3.000
 EKS  H32  C38  C35  111.23  3.000
 EKS  H31  C38  C35  110.34  3.000
 EKS  H30  C38  C35  112.14  3.000
 EKS  H35  C39  H34  108.00  3.000
 EKS  H35  C39  H33  107.29  3.000
 EKS  H34  C39  H33  107.63  3.000
 EKS  H35  C39  C20  113.51  3.000
 EKS  H34  C39  C20  110.08  3.000
 EKS  H33  C39  C20  110.12  3.000
 EKS  H38  C40  H37  107.77  3.000
 EKS  H38  C40  H36  108.02  3.000
 EKS  H37  C40  H36  108.56  3.000
 EKS  H38  C40  C20  109.92  3.000
 EKS  H37  C40  C20  111.19  3.000
 EKS  H36  C40  C20  111.26  3.000
 EKS  C12  N07  C08  125.12  3.000
 EKS  C08  N07  C04  109.05  3.000
 EKS  C12  N07  C04  125.66  3.000
 EKS  H39  N26  C27  117.68  3.000
 EKS  H39  N26  C24  119.23  3.000
 EKS  C27  N26  C24  122.94  3.000
 EKS  C20  O19  C17  122.38  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
 EKS  CONST_01  C16  C17  C18  C13     0.00   0.0  0
 EKS  CONST_02  C16  C15  C14  C13     0.00   0.0  0
 EKS  CONST_03  C18  C17  C16  C15     0.00   0.0  0
 EKS  CONST_04  C18  C13  C14  C15     0.00   0.0  0
 EKS  CONST_05  C14  C13  C18  C17     0.00   0.0  0
 EKS  CONST_06  C14  C15  C16  C17     0.00   0.0  0
 EKS  CONST_07  C31  C30  C29  C28     0.00   0.0  0
 EKS  CONST_08  C31  C32  C33  C28     0.00   0.0  0
 EKS  CONST_09  C09  C05  C06  C01   180.00   0.0  0
 EKS  CONST_10  C04  C05  C06  C01     0.00   0.0  0
 EKS  CONST_11  C04  C03  C02  C01     0.00   0.0  0
 EKS  CONST_12  N07  C04  C03  C02   180.00   0.0  0
 EKS  CONST_13  C05  C04  C03  C02     0.00   0.0  0
 EKS  CONST_14  C05  C06  C01  C02     0.00   0.0  0
 EKS  CONST_15  C08  N07  C04  C03   180.00   0.0  0
 EKS  CONST_16  C09  C05  C04  C03   180.00   0.0  0
 EKS  CONST_17  C06  C05  C04  C03     0.00   0.0  0
 EKS  CONST_18  C06  C01  C02  C03     0.00   0.0  0
 EKS  CONST_19  C09  C08  N07  C04     0.00   0.0  0
 EKS  CONST_20  C08  C09  C05  C04     0.00   0.0  0
 EKS  CONST_21  N07  C08  C09  C05     0.00   0.0  0
 EKS  CONST_22  C08  N07  C04  C05     0.00   0.0  0
 EKS  CONST_23  C08  C09  C05  C06   180.00   0.0  0
 EKS  CONST_24  N07  C04  C05  C06   180.00   0.0  0
 EKS  CONST_25  N07  C04  C05  C09     0.00   0.0  0
 EKS  CONST_26  C32  C33  C28  C29     0.00   0.0  0
 EKS  CONST_27  C32  C31  C30  C29     0.00   0.0  0
 EKS  CONST_28  C33  C28  C29  C30     0.00   0.0  0
 EKS  CONST_29  C33  C32  C31  C30     0.00   0.0  0
 EKS  CONST_30  N07  C08  C09  C10   180.00   0.0  0
 EKS  CONST_31  C04  C05  C09  C10   180.00   0.0  0
 EKS  CONST_32  C06  C05  C09  C10     0.00   0.0  0
 EKS  CONST_33  O19  C17  C18  C13   180.00   0.0  0
 EKS  CONST_34  O19  C17  C16  C15   180.00   0.0  0
 EKS  CONST_35  C12  C13  C14  C15   180.00   0.0  0
 EKS  CONST_36  C12  C13  C18  C17   180.00   0.0  0
 EKS  CONST_37  C05  C06  C01  C24   180.00   0.0  0
 EKS  CONST_38  C03  C02  C01  C24   180.00   0.0  0
 EKS  CONST_39  C12  N07  C04  C03     0.00   0.0  0
 EKS  CONST_40  C11  C08  N07  C04   180.00   0.0  0
 EKS  CONST_41  C11  C08  C09  C05   180.00   0.0  0
 EKS  CONST_42  C12  N07  C04  C05   180.00   0.0  0
 EKS  CONST_43  C12  N07  C08  C09   180.00   0.0  0
 EKS  CONST_44  C30  C29  C28  C27   180.00   0.0  0
 EKS  CONST_45  C32  C33  C28  C27   180.00   0.0  0
 EKS  CONST_46  C35  C31  C30  C29   180.00   0.0  0
 EKS  CONST_47  C35  C31  C32  C33   180.00   0.0  0
 EKS  CONST_48  H4   C15  C14  C13   180.00   0.0  0
 EKS  CONST_49  H18  C30  C29  C28   180.00   0.0  0
 EKS  CONST_50  H19  C32  C33  C28   180.00   0.0  0
 EKS  CONST_51  H6   C03  C02  C01   180.00   0.0  0
 EKS  CONST_52  H7   C06  C01  C02   180.00   0.0  0
 EKS  CONST_53  H5   C02  C03  C04   180.00   0.0  0
 EKS  CONST_54  H15  C18  C13  C14   180.00   0.0  0
 EKS  CONST_55  H14  C16  C15  C14   180.00   0.0  0
 EKS  CONST_56  H13  C14  C15  C16   180.00   0.0  0
 EKS  CONST_57  H20  C33  C28  C29   180.00   0.0  0
 EKS  CONST_58  H17  C29  C30  C31   180.00   0.0  0
 EKS  CONST_59  C27  N26  C24  C01   180.00   0.0  0
 EKS  CONST_60  H39  N26  C24  C01     0.00   0.0  0
 EKS  CONST_61  O25  C24  N26  C27     0.00   0.0  0
 EKS  Var_01    C08  N07  C12  C13    74.45  30.0  2
 EKS  Var_02    N07  C12  C13  C14    34.67  30.0  2
 EKS  Var_03    C18  C17  O19  C20   175.98  30.0  2
 EKS  Var_04    O25  C24  C01  C02  -153.50  30.0  2
 EKS  Var_05    C38  C35  C31  C30   -55.78  30.0  2
 EKS  Var_06    H1   C10  C09  C05   -62.34  30.0  2
 EKS  Var_07    H8   C11  C08  C09  -122.18  30.0  2
 EKS  Var_08    C40  C20  O19  C17   173.07  30.0  3
 EKS  Var_09    H30  C38  C35  C31    62.12  30.0  3
 EKS  Var_10    H24  C36  C35  C31    61.53  30.0  3
 EKS  Var_11    H27  C37  C35  C31    59.82  30.0  3
 EKS  Var_12    O23  C21  C20  C39   160.59  30.0  3
 EKS  Var_13    H36  C40  C20  C21    58.77  30.0  3
 EKS  Var_14    H33  C39  C20  C21    62.52  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
 EKS  chir_01  C27  N26  C34  C28  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
 EKS  plan-1  C13  0.020
 EKS  plan-1  C15  0.020
 EKS  plan-1  C17  0.020
 EKS  plan-1  C12  0.020
 EKS  plan-1  C14  0.020
 EKS  plan-1  C16  0.020
 EKS  plan-1  C18  0.020
 EKS  plan-1  O19  0.020
 EKS  plan-1  H4   0.020
 EKS  plan-1  H13  0.020
 EKS  plan-1  H14  0.020
 EKS  plan-1  H15  0.020
 EKS  plan-2  C28  0.020
 EKS  plan-2  C27  0.020
 EKS  plan-2  C29  0.020
 EKS  plan-2  C30  0.020
 EKS  plan-2  C31  0.020
 EKS  plan-2  C32  0.020
 EKS  plan-2  C33  0.020
 EKS  plan-2  C35  0.020
 EKS  plan-2  H17  0.020
 EKS  plan-2  H18  0.020
 EKS  plan-2  H19  0.020
 EKS  plan-2  H20  0.020
 EKS  plan-3  C10  0.020
 EKS  plan-3  C24  0.020
 EKS  plan-3  C01  0.020
 EKS  plan-3  C02  0.020
 EKS  plan-3  C03  0.020
 EKS  plan-3  C04  0.020
 EKS  plan-3  C05  0.020
 EKS  plan-3  C06  0.020
 EKS  plan-3  C08  0.020
 EKS  plan-3  C09  0.020
 EKS  plan-3  C11  0.020
 EKS  plan-3  C12  0.020
 EKS  plan-3  N07  0.020
 EKS  plan-3  H5   0.020
 EKS  plan-3  H6   0.020
 EKS  plan-3  H7   0.020
 EKS  plan-4  C24  0.020
 EKS  plan-4  C01  0.020
 EKS  plan-4  C27  0.020
 EKS  plan-4  N26  0.020
 EKS  plan-4  O25  0.020
 EKS  plan-4  H39  0.020
 EKS  plan-5  C20  0.020
 EKS  plan-5  C21  0.020
 EKS  plan-5  O22  0.020
 EKS  plan-5  O23  0.020

