# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 31 18:21:07 2021
#   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  80  40  .  2021-08-08  2022-11-17
;
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  -0.753  19.5370  -25.7147  17.6969
 EKS  C13  C  CR6   0   0.087  25.0531  -24.3640  17.0577
 EKS  C15  C  CR16  0  -0.226  25.0692  -22.3673  18.3833
 EKS  C17  C  CR6   0   0.414  26.8644  -22.7785  16.8382
 EKS  C20  C  CT    0   0.068  28.7138  -22.8930  15.2541
 EKS  C21  C  C     0   0.532  29.1504  -24.3255  15.5722
 EKS  C24  C  C     0   0.540  21.7636  -28.5375  22.0125
 EKS  C28  C  CR6   0   0.137  22.4614  -29.3774  24.9324
 EKS  C01  C  CR6   0  -0.048  22.2382  -27.8954  20.7537
 EKS  C02  C  CR16  0  -0.322  23.6001  -27.8708  20.3957
 EKS  C03  C  CR16  0  -0.300  24.0339  -27.2525  19.2394
 EKS  C04  C  CR56  0   0.350  23.0737  -26.6601  18.4235
 EKS  C05  C  CR56  0   0.108  21.7050  -26.6601  18.7656
 EKS  C06  C  CR16  0  -0.406  21.2953  -27.2764  19.9442
 EKS  C08  C  CR5   0   0.296  21.9541  -25.5595  16.8272
 EKS  C09  C  CR5   0  -0.074  21.0081  -25.9519  17.7341
 EKS  C11  C  CH3   0  -0.751  21.8048  -24.7867  15.5670
 EKS  C12  C  CH2   0  -0.372  24.4502  -25.6743  16.6032
 EKS  C14  C  CR16  0  -0.320  24.4565  -23.5622  18.0166
 EKS  C16  C  CR16  0  -0.358  26.2589  -21.9717  17.8053
 EKS  C18  C  CR16  0  -0.408  26.2551  -23.9708  16.4682
 EKS  C27  C  CH1   0  -0.139  22.1982  -30.2409  23.7186
 EKS  C29  C  CR16  0  -0.289  23.6190  -28.6112  25.0403
 EKS  C30  C  CR16  0  -0.298  23.8725  -27.8682  26.1806
 EKS  C31  C  CR6   0   0.183  22.9878  -27.8565  27.2630
 EKS  C32  C  CR16  0  -0.329  21.8344  -28.6255  27.1450
 EKS  C33  C  CR16  0  -0.293  21.5759  -29.3705  25.9986
 EKS  C34  C  CH3   0  -0.680  23.0077  -31.5311  23.7854
 EKS  C35  C  CT    0  -0.173  23.3205  -27.0330  28.5021
 EKS  C36  C  CH3   0  -0.629  24.6135  -27.5757  29.1267
 EKS  C37  C  CH3   0  -0.662  22.2157  -27.0908  29.5570
 EKS  C38  C  CH3   0  -0.631  23.5277  -25.5658  28.1037
 EKS  C39  C  CH3   0  -0.666  29.9968  -22.0705  15.1062
 EKS  C40  C  CH3   0  -0.666  27.9068  -22.8155  13.9644
 EKS  N07  N  NR5   0  -0.579  23.2021  -26.0010  17.2367
 EKS  N26  N  NH1   0  -0.662  22.5138  -29.5515  22.4834
 EKS  O19  O  O2    0  -0.488  28.0347  -22.3050  16.3537
 EKS  O22  O  OH1   0  -0.577  29.4540  -24.4849  16.8483
 EKS  O23  O  O     0  -0.425  29.2617  -25.1868  14.7375
 EKS  O25  O  O     0  -0.489  20.7420  -28.1691  22.5783
 EKS  H1   H  HCH3  0   0.238  18.9790  -26.6533  17.6726
 EKS  H2   H  HCH3  0   0.238  19.1980  -25.1669  18.5787
 EKS  H3   H  HCH3  0   0.242  19.2375  -25.1396  16.8218
 EKS  H4   H  HCR6  0   0.260  24.6068  -21.7357  19.1307
 EKS  H5   H  HCR6  0   0.250  24.3442  -28.3090  21.0486
 EKS  H6   H  HCR6  0   0.266  25.0880  -27.2274  18.9953
 EKS  H7   H  HCR6  0   0.245  20.2495  -27.2823  20.2259
 EKS  H8   H  HCH3  0   0.258  22.1029  -25.3712  14.6937
 EKS  H9   H  HCH3  0   0.264  20.7692  -24.4892  15.4210
 EKS  H10  H  HCH3  0   0.253  22.4119  -23.8788  15.5754
 EKS  H11  H  HCH2  0   0.291  24.3010  -25.6540  15.5224
 EKS  H12  H  HCH2  0   0.289  25.1561  -26.4877  16.7833
 EKS  H13  H  HCR6  0   0.253  23.5221  -23.8475  18.4815
 EKS  H14  H  HCR6  0   0.264  26.7306  -21.0409  18.0942
 EKS  H15  H  HCR6  0   0.269  26.6785  -24.6223  15.7145
 EKS  H16  H  HCH1  0   0.255  21.1358  -30.5017  23.7114
 EKS  H17  H  HCR6  0   0.240  24.3323  -28.5869  24.2245
 EKS  H18  H  HCR6  0   0.242  24.7840  -27.2831  26.2217
 EKS  H19  H  HCR6  0   0.248  21.1073  -28.6529  27.9451
 EKS  H20  H  HCR6  0   0.242  20.6632  -29.9535  25.9426
 EKS  H21  H  HCH3  0   0.250  22.7595  -32.0825  24.6906
 EKS  H22  H  HCH3  0   0.245  22.7934  -32.1725  22.9293
 EKS  H23  H  HCH3  0   0.234  24.0794  -31.3248  23.8022
 EKS  H24  H  HCH3  0   0.226  24.8830  -26.9949  30.0116
 EKS  H25  H  HCH3  0   0.227  24.4954  -28.6166  29.4337
 EKS  H26  H  HCH3  0   0.227  25.4536  -27.5280  28.4321
 EKS  H27  H  HCH3  0   0.236  22.5024  -26.4835  30.4173
 EKS  H28  H  HCH3  0   0.229  21.2674  -26.7019  29.1814
 EKS  H29  H  HCH3  0   0.229  22.0437  -28.1056  29.9203
 EKS  H30  H  HCH3  0   0.226  23.7922  -24.9693  28.9795
 EKS  H31  H  HCH3  0   0.227  24.3302  -25.4473  27.3744
 EKS  H32  H  HCH3  0   0.228  22.6197  -25.1424  27.6706
 EKS  H33  H  HCH3  0   0.256  30.5896  -22.0796  16.0203
 EKS  H34  H  HCH3  0   0.248  30.6076  -22.4654  14.2958
 EKS  H35  H  HCH3  0   0.259  29.7440  -21.0375  14.8667
 EKS  H36  H  HCH3  0   0.252  27.0000  -23.4171  13.9768
 EKS  H37  H  HCH3  0   0.253  27.6238  -21.7793  13.7811
 EKS  H38  H  HCH3  0   0.253  28.5101  -23.1476  13.1219
 EKS  H39  H  HNH1  0   0.405  23.2696  -29.9089  21.9222
 EKS  H40  H  HOH1  0   0.487  29.7672  -25.3889  17.0049

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    1.523  0.020  1.523
 EKS  O23  C21  double    1.205  0.020  1.205
 EKS  C39  C20  single    1.531  0.020  1.531
 EKS  C20  C21  single    1.531  0.020  1.531
 EKS  C20  O19  single    1.420  0.020  1.420
 EKS  C11  C08  single    1.486  0.020  1.486
 EKS  C21  O22  single    1.321  0.020  1.321
 EKS  O19  C17  single    1.352  0.020  1.352
 EKS  C18  C17  aromatic  1.389  0.020  1.389
 EKS  C18  C13  aromatic  1.395  0.020  1.395
 EKS  C12  C13  single    1.512  0.020  1.512
 EKS  C12  N07  single    1.437  0.020  1.437
 EKS  C17  C16  aromatic  1.397  0.020  1.397
 EKS  C08  N07  aromatic  1.386  0.020  1.386
 EKS  C08  C09  aromatic  1.368  0.020  1.368
 EKS  C13  C14  aromatic  1.385  0.020  1.385
 EKS  N07  C04  aromatic  1.364  0.020  1.364
 EKS  C16  C15  aromatic  1.381  0.020  1.381
 EKS  C10  C09  single    1.491  0.020  1.491
 EKS  C14  C15  aromatic  1.392  0.020  1.392
 EKS  C09  C05  aromatic  1.432  0.020  1.432
 EKS  C04  C05  aromatic  1.411  0.020  1.411
 EKS  C04  C03  aromatic  1.392  0.020  1.392
 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    1.225  0.020  1.225
 EKS  C24  N26  single    1.346  0.020  1.346
 EKS  N26  C27  single    1.449  0.020  1.449
 EKS  C27  C34  single    1.525  0.020  1.525
 EKS  C27  C28  single    1.513  0.020  1.513
 EKS  C29  C28  aromatic  1.392  0.020  1.392
 EKS  C29  C30  aromatic  1.384  0.020  1.384
 EKS  C28  C33  aromatic  1.386  0.020  1.386
 EKS  C30  C31  aromatic  1.398  0.020  1.398
 EKS  C33  C32  aromatic  1.391  0.020  1.391
 EKS  C31  C32  aromatic  1.391  0.020  1.391
 EKS  C31  C35  single    1.524  0.020  1.524
 EKS  C38  C35  single    1.534  0.020  1.534
 EKS  C35  C36  single    1.535  0.020  1.535
 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
 EKS  O22  H40  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
 EKS  H3   C10  H2   107.37  3.000
 EKS  H3   C10  H1   107.18  3.000
 EKS  H2   C10  H1   106.88  3.000
 EKS  H3   C10  C09  112.05  3.000
 EKS  H2   C10  C09  111.47  3.000
 EKS  H1   C10  C09  111.60  3.000
 EKS  C18  C13  C14  120.03  3.000
 EKS  C14  C13  C12  122.55  3.000
 EKS  C18  C13  C12  117.42  3.000
 EKS  H4   C15  C16  119.35  3.000
 EKS  H4   C15  C14  119.66  3.000
 EKS  C16  C15  C14  121.00  3.000
 EKS  O19  C17  C18  125.79  3.000
 EKS  C18  C17  C16  119.33  3.000
 EKS  O19  C17  C16  114.88  3.000
 EKS  O19  C20  C40  112.41  3.000
 EKS  O19  C20  C39  104.67  3.000
 EKS  C40  C20  C39  109.56  3.000
 EKS  O19  C20  C21  111.28  3.000
 EKS  C39  C20  C21  106.48  3.000
 EKS  C40  C20  C21  112.00  3.000
 EKS  O23  C21  O22  124.18  3.000
 EKS  O22  C21  C20  112.27  3.000
 EKS  O23  C21  C20  123.46  3.000
 EKS  O25  C24  N26  121.99  3.000
 EKS  N26  C24  C01  116.26  3.000
 EKS  O25  C24  C01  121.75  3.000
 EKS  C33  C28  C29  117.96  3.000
 EKS  C33  C28  C27  120.59  3.000
 EKS  C29  C28  C27  121.39  3.000
 EKS  C06  C01  C02  120.05  3.000
 EKS  C02  C01  C24  122.01  3.000
 EKS  C06  C01  C24  117.91  3.000
 EKS  H5   C02  C03  118.06  3.000
 EKS  H5   C02  C01  120.28  3.000
 EKS  C03  C02  C01  121.62  3.000
 EKS  H6   C03  C04  121.98  3.000
 EKS  H6   C03  C02  120.33  3.000
 EKS  C04  C03  C02  117.68  3.000
 EKS  N07  C04  C05  107.60  3.000
 EKS  C05  C04  C03  121.80  3.000
 EKS  N07  C04  C03  130.60  3.000
 EKS  C09  C05  C06  133.29  3.000
 EKS  C06  C05  C04  119.41  3.000
 EKS  C09  C05  C04  107.30  3.000
 EKS  H7   C06  C05  120.46  3.000
 EKS  H7   C06  C01  120.11  3.000
 EKS  C05  C06  C01  119.42  3.000
 EKS  N07  C08  C11  120.45  3.000
 EKS  N07  C08  C09  109.60  3.000
 EKS  C11  C08  C09  129.94  3.000
 EKS  C08  C09  C05  106.43  3.000
 EKS  C05  C09  C10  125.23  3.000
 EKS  C08  C09  C10  128.34  3.000
 EKS  H10  C11  H9   107.63  3.000
 EKS  H10  C11  H8   107.42  3.000
 EKS  H9   C11  H8   107.40  3.000
 EKS  H10  C11  C08  111.71  3.000
 EKS  H9   C11  C08  110.60  3.000
 EKS  H8   C11  C08  111.87  3.000
 EKS  H12  C12  H11  105.41  3.000
 EKS  H12  C12  N07  108.62  3.000
 EKS  H11  C12  N07  108.79  3.000
 EKS  H12  C12  C13  109.76  3.000
 EKS  H11  C12  C13  109.64  3.000
 EKS  N07  C12  C13  114.24  3.000
 EKS  H13  C14  C15  119.56  3.000
 EKS  H13  C14  C13  121.12  3.000
 EKS  C15  C14  C13  119.32  3.000
 EKS  H14  C16  C17  119.49  3.000
 EKS  H14  C16  C15  120.66  3.000
 EKS  C17  C16  C15  119.85  3.000
 EKS  H15  C18  C17  122.03  3.000
 EKS  H15  C18  C13  117.49  3.000
 EKS  C17  C18  C13  120.48  3.000
 EKS  H16  C27  N26  108.61  3.000
 EKS  H16  C27  C34  108.31  3.000
 EKS  N26  C27  C34  108.92  3.000
 EKS  H16  C27  C28  108.08  3.000
 EKS  C34  C27  C28  110.83  3.000
 EKS  N26  C27  C28  111.99  3.000
 EKS  H17  C29  C30  119.17  3.000
 EKS  H17  C29  C28  120.08  3.000
 EKS  C30  C29  C28  120.76  3.000
 EKS  H18  C30  C31  119.88  3.000
 EKS  H18  C30  C29  118.36  3.000
 EKS  C31  C30  C29  121.76  3.000
 EKS  C35  C31  C32  123.26  3.000
 EKS  C35  C31  C30  119.72  3.000
 EKS  C32  C31  C30  117.02  3.000
 EKS  H19  C32  C33  118.11  3.000
 EKS  H19  C32  C31  120.57  3.000
 EKS  C33  C32  C31  121.32  3.000
 EKS  H20  C33  C32  119.13  3.000
 EKS  H20  C33  C28  119.69  3.000
 EKS  C32  C33  C28  121.18  3.000
 EKS  H23  C34  H22  108.42  3.000
 EKS  H23  C34  H21  107.86  3.000
 EKS  H22  C34  H21  108.06  3.000
 EKS  H23  C34  C27  111.22  3.000
 EKS  H22  C34  C27  111.03  3.000
 EKS  H21  C34  C27  110.13  3.000
 EKS  C38  C35  C37  108.23  3.000
 EKS  C37  C35  C36  108.34  3.000
 EKS  C38  C35  C36  109.27  3.000
 EKS  C37  C35  C31  112.50  3.000
 EKS  C36  C35  C31  108.88  3.000
 EKS  C38  C35  C31  109.57  3.000
 EKS  H26  C36  H25  107.69  3.000
 EKS  H26  C36  H24  107.61  3.000
 EKS  H25  C36  H24  107.81  3.000
 EKS  H26  C36  C35  111.97  3.000
 EKS  H25  C36  C35  111.12  3.000
 EKS  H24  C36  C35  110.46  3.000
 EKS  H29  C37  H28  107.99  3.000
 EKS  H29  C37  H27  107.24  3.000
 EKS  H28  C37  H27  107.53  3.000
 EKS  H29  C37  C35  112.25  3.000
 EKS  H28  C37  C35  112.14  3.000
 EKS  H27  C37  C35  109.46  3.000
 EKS  H32  C38  H31  107.73  3.000
 EKS  H32  C38  H30  107.93  3.000
 EKS  H31  C38  H30  107.38  3.000
 EKS  H32  C38  C35  111.20  3.000
 EKS  H31  C38  C35  112.14  3.000
 EKS  H30  C38  C35  110.28  3.000
 EKS  H35  C39  H34  108.07  3.000
 EKS  H35  C39  H33  108.56  3.000
 EKS  H34  C39  H33  108.44  3.000
 EKS  H35  C39  C20  109.63  3.000
 EKS  H34  C39  C20  110.31  3.000
 EKS  H33  C39  C20  111.74  3.000
 EKS  H38  C40  H37  107.69  3.000
 EKS  H38  C40  H36  107.59  3.000
 EKS  H37  C40  H36  108.13  3.000
 EKS  H38  C40  C20  110.26  3.000
 EKS  H37  C40  C20  109.17  3.000
 EKS  H36  C40  C20  113.81  3.000
 EKS  C12  N07  C08  125.41  3.000
 EKS  C08  N07  C04  109.05  3.000
 EKS  C12  N07  C04  125.12  3.000
 EKS  H39  N26  C27  118.00  3.000
 EKS  H39  N26  C24  119.38  3.000
 EKS  C27  N26  C24  122.35  3.000
 EKS  C20  O19  C17  123.12  3.000
 EKS  H40  O22  C21  110.04  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  CONST_62  H40  O22  C21  C20   180.00   0.0  0
 EKS  Var_01    C08  N07  C12  C13    84.89  30.0  2
 EKS  Var_02    N07  C12  C13  C14     0.85  30.0  1
 EKS  Var_03    C18  C17  O19  C20     8.81  30.0  2
 EKS  Var_04    O25  C24  C01  C02   152.57  30.0  2
 EKS  Var_05    C38  C35  C31  C30    57.10  30.0  2
 EKS  Var_06    H1   C10  C09  C05   -60.61  30.0  2
 EKS  Var_07    H8   C11  C08  C09  -117.28  30.0  2
 EKS  Var_08    C40  C20  O19  C17    63.49  30.0  3
 EKS  Var_09    H30  C38  C35  C31  -178.54  30.0  3
 EKS  Var_10    H24  C36  C35  C31   179.30  30.0  3
 EKS  Var_11    H27  C37  C35  C31  -179.77  30.0  3
 EKS  Var_12    O23  C21  C20  C39   -95.98  30.0  3
 EKS  Var_13    H36  C40  C20  C21    59.30  30.0  3
 EKS  Var_14    H33  C39  C20  C21   -60.23  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
 EKS  plan-5  H40  0.020

