# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 01:48:59 2020
#   Inital geometry file: a 180 line input string
#   Ligand name: 2-{4-[(5-{[(1R)-1-(3-cyclopropylphenyl)ethyl]carbamoyl}-2,3-dimethyl-1H-indol-1-yl)methyl]phenyl}-2-methylpropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](NC(=O)c1ccc2n(Cc3ccc(cc3)C(C)(C)C(O)=O)c(C)c(C)c2c1)c4cccc(c4)C5CC5
#
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
 EKP  EKP  '2-{4-[(5-{[(1R)-1-(3-cyclopropylphenyl)ethyl]carbamoyl}-2,3-dimethyl-1H-indol-1-yl)methyl]phenyl}-2-methylpropanoic acid'  ligand  74  38  .  2022-09-22  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_EKP
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
 EKP  C10  C  CH1   0  -0.131   -4.9891   0.5441  -1.7150
 EKP  C13  C  C     0   0.544   -2.7655  -0.5141  -1.7312
 EKP  C17  C  CR16  0  -0.298    0.1182  -0.1361   0.7340
 EKP  C20  C  CR16  0  -0.406   -0.7431  -1.8630  -1.3296
 EKP  C22  C  CR5   0   0.310    2.3653  -2.9078   0.2012
 EKP  C28  C  CR16  0  -0.278    3.9099   0.4619   0.3379
 EKP  C01  C  CR6   0   0.247   -7.9550   0.5274   0.6784
 EKP  C02  C  CR16  0  -0.367   -7.7137   1.6936   1.4036
 EKP  C03  C  CR16  0  -0.220   -6.6051   2.4789   1.1252
 EKP  C04  C  CR16  0  -0.327   -5.7196   2.1201   0.1187
 EKP  C05  C  CR6   0   0.134   -5.9397   0.9582  -0.6164
 EKP  C06  C  CR16  0  -0.408   -7.0521   0.1776  -0.3250
 EKP  C07  C  CH1   0  -0.372   -9.1231  -0.3470   0.9412
 EKP  C08  C  CH2   0  -0.475  -10.4543   0.2281   1.3463
 EKP  C09  C  CH2   0  -0.476   -9.6503  -0.5416   2.3374
 EKP  C12  C  CH3   0  -0.654   -4.8945   1.6045  -2.8094
 EKP  C14  C  CR6   0  -0.045   -1.5006  -0.7536  -0.9778
 EKP  C16  C  CR16  0  -0.322   -1.0537   0.1053   0.0453
 EKP  C18  C  CR56  0   0.354    0.8525  -1.2697   0.3909
 EKP  C19  C  CR56  0   0.100    0.4376  -2.1339  -0.6446
 EKP  C23  C  CR5   0  -0.086    1.4181  -3.1710  -0.7512
 EKP  C27  C  CR6   0   0.100    4.0007  -0.3884   1.4383
 EKP  C29  C  CR16  0  -0.271    5.0102   1.1859  -0.0842
 EKP  C30  C  CR6   0   0.194    6.2405   1.0894   0.5701
 EKP  C31  C  CR16  0  -0.319    6.3268   0.2334   1.6595
 EKP  C32  C  CR16  0  -0.290    5.2216  -0.4962   2.0858
 EKP  C33  C  CT    0  -0.320    7.3981   1.9625   0.1106
 EKP  C34  C  CH3   0  -0.632    7.0179   3.4357   0.3201
 EKP  C35  C  CH3   0  -0.672    8.6985   1.6807   0.8803
 EKP  C36  C  C     0   0.581    7.7078   1.6410  -1.3467
 EKP  N11  N  NH1   0  -0.669   -3.6884   0.2555  -1.1240
 EKP  N21  N  NR5   0  -0.571    2.0182  -1.7623   0.8969
 EKP  O15  O  O     0  -0.501   -2.9538  -1.0073  -2.8376
 EKP  O37  O  O     0  -0.434    7.5141   0.5686  -1.8617
 EKP  O38  O  OH1   0  -0.586    8.2826   2.6524  -1.9840
 EKP  H1   H  HCH1  0   0.259   -5.3686  -0.3777  -2.1642
 EKP  H2   H  HCR6  0   0.268    0.4492   0.5501   1.5030
 EKP  H3   H  HCR6  0   0.244   -1.0810  -2.5149  -2.1255
 EKP  H4   H  HCH3  0   0.238    0.4835  -4.9181  -1.5824
 EKP  H5   H  HCH3  0   0.238    1.3460  -3.9370  -2.7536
 EKP  H6   H  HCH3  0   0.243    2.2381  -4.9535  -1.6330
 EKP  H7   H  HCH2  0   0.284    3.1225  -1.9239   2.6481
 EKP  H8   H  HCH2  0   0.289    2.1443  -0.4908   2.5082
 EKP  H10  H  HCR6  0   0.249   -8.3902   1.9998   2.1932
 EKP  H11  H  HCR6  0   0.256   -6.4323   3.3823   1.6959
 EKP  H12  H  HCR6  0   0.257   -4.8653   2.7543  -0.0892
 EKP  H13  H  HCR6  0   0.248   -7.2206  -0.7315  -0.8931
 EKP  H14  H  HCH1  0   0.261   -9.1678  -1.2181   0.2972
 EKP  H15  H  HCH2  0   0.253  -10.5225   1.3028   1.4655
 EKP  H16  H  HCH2  0   0.261  -11.3431  -0.2302   0.9326
 EKP  H17  H  HCH2  0   0.261   -9.9797  -1.5344   2.6146
 EKP  H18  H  HCH2  0   0.253   -9.1634   0.0058   3.1353
 EKP  H19  H  HCH3  0   0.228   -4.5057   2.5454  -2.4193
 EKP  H20  H  HCH3  0   0.242   -4.2412   1.2728  -3.6152
 EKP  H21  H  HCH3  0   0.235   -5.8815   1.7936  -3.2326
 EKP  H22  H  HCR6  0   0.245   -1.6073   1.0015   0.2956
 EKP  H26  H  HCR6  0   0.253    4.9012   1.8443  -0.9382
 EKP  H27  H  HCR6  0   0.254    7.2576   0.1141   2.1970
 EKP  H28  H  HCR6  0   0.253    5.3215  -1.1614   2.9357
 EKP  H29  H  HCH3  0   0.240    6.7540   3.5866   1.3672
 EKP  H30  H  HCH3  0   0.244    7.8453   4.1054   0.0884
 EKP  H31  H  HCH3  0   0.242    6.1601   3.7319  -0.2834
 EKP  H32  H  HCH3  0   0.249    9.0142   0.6408   0.7929
 EKP  H33  H  HCH3  0   0.259    9.5059   2.3103   0.5070
 EKP  H34  H  HCH3  0   0.252    8.5667   1.9117   1.9376
 EKP  H35  H  HNH1  0   0.404   -3.5593   0.4979  -0.1555
 EKP  H36  H  HOH1  0   0.481    8.5247   2.3805  -2.8822
 EKP  C25  C  CH3   0  -0.748    3.5961  -3.6638   0.5493
 EKP  C24  C  CH3   0  -0.755    1.3724  -4.2997  -1.7239
 EKP  C26  C  CH2   0  -0.401    2.8031  -1.1536   1.9442
 EKP  H9   H  HCR6  0   0.249    2.9746   0.5657  -0.1995
 EKP  H23  H  HCH3  0   0.257    3.5560  -4.0535   1.5687
 EKP  H24  H  HCH3  0   0.264    3.7236  -4.5107  -0.1206
 EKP  H25  H  HCH3  0   0.256    4.4917  -3.0441   0.4751

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
 EKP  O37  C36  double    1.205  0.020  1.205
 EKP  O38  C36  single    1.326  0.020  1.326
 EKP  C36  C33  single    1.524  0.020  1.524
 EKP  C25  C22  single    1.486  0.020  1.486
 EKP  C29  C28  aromatic  1.383  0.020  1.383
 EKP  C29  C30  aromatic  1.397  0.020  1.397
 EKP  C28  C27  aromatic  1.394  0.020  1.394
 EKP  C33  C30  single    1.521  0.020  1.521
 EKP  C33  C35  single    1.537  0.020  1.537
 EKP  C33  C34  single    1.536  0.020  1.536
 EKP  C30  C31  aromatic  1.388  0.020  1.388
 EKP  C27  C26  single    1.509  0.020  1.509
 EKP  C27  C32  aromatic  1.386  0.020  1.386
 EKP  C26  N21  single    1.443  0.020  1.443
 EKP  C31  C32  aromatic  1.391  0.020  1.391
 EKP  C22  N21  aromatic  1.384  0.020  1.384
 EKP  C22  C23  aromatic  1.369  0.020  1.369
 EKP  N21  C18  aromatic  1.363  0.020  1.363
 EKP  C23  C24  single    1.491  0.020  1.491
 EKP  C23  C19  aromatic  1.431  0.020  1.431
 EKP  C18  C19  aromatic  1.411  0.020  1.411
 EKP  C18  C17  aromatic  1.394  0.020  1.394
 EKP  C19  C20  aromatic  1.392  0.020  1.392
 EKP  C17  C16  aromatic  1.381  0.020  1.381
 EKP  C20  C14  aromatic  1.389  0.020  1.389
 EKP  C16  C14  aromatic  1.409  0.020  1.409
 EKP  C14  C13  single    1.492  0.020  1.492
 EKP  C13  O15  double    1.226  0.020  1.226
 EKP  C13  N11  single    1.346  0.020  1.346
 EKP  N11  C10  single    1.458  0.020  1.458
 EKP  C10  C12  single    1.527  0.020  1.527
 EKP  C10  C05  single    1.511  0.020  1.511
 EKP  C05  C06  aromatic  1.390  0.020  1.390
 EKP  C05  C04  aromatic  1.392  0.020  1.392
 EKP  C06  C01  aromatic  1.394  0.020  1.394
 EKP  C04  C03  aromatic  1.388  0.020  1.388
 EKP  C01  C07  single    1.483  0.020  1.483
 EKP  C01  C02  aromatic  1.394  0.020  1.394
 EKP  C03  C02  aromatic  1.387  0.020  1.387
 EKP  C07  C08  single    1.506  0.020  1.506
 EKP  C07  C09  single    1.505  0.020  1.505
 EKP  C08  C09  single    1.490  0.020  1.490
 EKP  C10  H1   single    0.970  0.020  1.090
 EKP  C17  H2   single    0.930  0.020  1.080
 EKP  C20  H3   single    0.930  0.020  1.080
 EKP  C24  H4   single    0.970  0.020  1.090
 EKP  C24  H5   single    0.970  0.020  1.090
 EKP  C24  H6   single    0.970  0.020  1.090
 EKP  C26  H7   single    0.970  0.020  1.090
 EKP  C26  H8   single    0.970  0.020  1.090
 EKP  C28  H9   single    0.930  0.020  1.080
 EKP  C02  H10  single    0.930  0.020  1.080
 EKP  C03  H11  single    0.930  0.020  1.080
 EKP  C04  H12  single    0.930  0.020  1.080
 EKP  C06  H13  single    0.930  0.020  1.080
 EKP  C07  H14  single    0.970  0.020  1.090
 EKP  C08  H15  single    0.970  0.020  1.090
 EKP  C08  H16  single    0.970  0.020  1.090
 EKP  C09  H17  single    0.970  0.020  1.090
 EKP  C09  H18  single    0.970  0.020  1.090
 EKP  C12  H19  single    0.970  0.020  1.090
 EKP  C12  H20  single    0.970  0.020  1.090
 EKP  C12  H21  single    0.970  0.020  1.090
 EKP  C16  H22  single    0.930  0.020  1.080
 EKP  C25  H23  single    0.970  0.020  1.090
 EKP  C25  H24  single    0.970  0.020  1.090
 EKP  C25  H25  single    0.970  0.020  1.090
 EKP  C29  H26  single    0.930  0.020  1.080
 EKP  C31  H27  single    0.930  0.020  1.080
 EKP  C32  H28  single    0.930  0.020  1.080
 EKP  C34  H29  single    0.970  0.020  1.090
 EKP  C34  H30  single    0.970  0.020  1.090
 EKP  C34  H31  single    0.970  0.020  1.090
 EKP  C35  H32  single    0.970  0.020  1.090
 EKP  C35  H33  single    0.970  0.020  1.090
 EKP  C35  H34  single    0.970  0.020  1.090
 EKP  N11  H35  single    0.860  0.020  1.020
 EKP  O38  H36  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
 EKP  H1   C10  N11  108.02  3.000
 EKP  H1   C10  C12  108.21  3.000
 EKP  N11  C10  C12  111.89  3.000
 EKP  H1   C10  C05  108.15  3.000
 EKP  C12  C10  C05  111.71  3.000
 EKP  N11  C10  C05  108.72  3.000
 EKP  O15  C13  N11  122.12  3.000
 EKP  N11  C13  C14  116.44  3.000
 EKP  O15  C13  C14  121.43  3.000
 EKP  H2   C17  C18  121.97  3.000
 EKP  H2   C17  C16  120.20  3.000
 EKP  C18  C17  C16  117.82  3.000
 EKP  H3   C20  C19  120.61  3.000
 EKP  H3   C20  C14  119.80  3.000
 EKP  C19  C20  C14  119.58  3.000
 EKP  N21  C22  C25  120.72  3.000
 EKP  N21  C22  C23  109.59  3.000
 EKP  C25  C22  C23  129.67  3.000
 EKP  H9   C28  C29  119.02  3.000
 EKP  H9   C28  C27  120.41  3.000
 EKP  C29  C28  C27  120.56  3.000
 EKP  C07  C01  C06  119.32  3.000
 EKP  C07  C01  C02  122.51  3.000
 EKP  C06  C01  C02  118.16  3.000
 EKP  H10  C02  C03  119.02  3.000
 EKP  H10  C02  C01  120.47  3.000
 EKP  C03  C02  C01  120.51  3.000
 EKP  H11  C03  C04  119.75  3.000
 EKP  H11  C03  C02  119.63  3.000
 EKP  C04  C03  C02  120.61  3.000
 EKP  H12  C04  C05  120.76  3.000
 EKP  H12  C04  C03  119.38  3.000
 EKP  C05  C04  C03  119.85  3.000
 EKP  C06  C05  C04  118.98  3.000
 EKP  C04  C05  C10  120.88  3.000
 EKP  C06  C05  C10  120.14  3.000
 EKP  H13  C06  C05  119.01  3.000
 EKP  H13  C06  C01  119.10  3.000
 EKP  C05  C06  C01  121.89  3.000
 EKP  H14  C07  C09  115.64  3.000
 EKP  H14  C07  C08  115.49  3.000
 EKP  C09  C07  C08   59.34  3.000
 EKP  H14  C07  C01  113.64  3.000
 EKP  C09  C07  C01  121.11  3.000
 EKP  C08  C07  C01  121.26  3.000
 EKP  H16  C08  H15  114.23  3.000
 EKP  H16  C08  C09  118.59  3.000
 EKP  H15  C08  C09  118.24  3.000
 EKP  H16  C08  C07  117.48  3.000
 EKP  H15  C08  C07  117.66  3.000
 EKP  C09  C08  C07   60.31  3.000
 EKP  H18  C09  H17  114.32  3.000
 EKP  H18  C09  C08  118.12  3.000
 EKP  H17  C09  C08  118.68  3.000
 EKP  H18  C09  C07  117.42  3.000
 EKP  H17  C09  C07  117.57  3.000
 EKP  C08  C09  C07   60.35  3.000
 EKP  H21  C12  H20  107.98  3.000
 EKP  H21  C12  H19  108.18  3.000
 EKP  H20  C12  H19  108.27  3.000
 EKP  H21  C12  C10  110.03  3.000
 EKP  H20  C12  C10  110.85  3.000
 EKP  H19  C12  C10  111.41  3.000
 EKP  C16  C14  C20  119.88  3.000
 EKP  C16  C14  C13  122.54  3.000
 EKP  C20  C14  C13  117.58  3.000
 EKP  H22  C16  C14  120.69  3.000
 EKP  H22  C16  C17  117.61  3.000
 EKP  C14  C16  C17  121.67  3.000
 EKP  N21  C18  C19  107.61  3.000
 EKP  C19  C18  C17  121.60  3.000
 EKP  N21  C18  C17  130.79  3.000
 EKP  C23  C19  C18  107.28  3.000
 EKP  C18  C19  C20  119.43  3.000
 EKP  C23  C19  C20  133.29  3.000
 EKP  C19  C23  C24  125.19  3.000
 EKP  C19  C23  C22  106.43  3.000
 EKP  C24  C23  C22  128.38  3.000
 EKP  C32  C27  C28  118.27  3.000
 EKP  C32  C27  C26  120.20  3.000
 EKP  C28  C27  C26  121.51  3.000
 EKP  H26  C29  C30  119.97  3.000
 EKP  H26  C29  C28  118.58  3.000
 EKP  C30  C29  C28  121.45  3.000
 EKP  C33  C30  C31  122.94  3.000
 EKP  C31  C30  C29  117.70  3.000
 EKP  C33  C30  C29  119.29  3.000
 EKP  H27  C31  C32  118.27  3.000
 EKP  H27  C31  C30  120.76  3.000
 EKP  C32  C31  C30  120.97  3.000
 EKP  H28  C32  C31  119.27  3.000
 EKP  H28  C32  C27  119.68  3.000
 EKP  C31  C32  C27  121.05  3.000
 EKP  C36  C33  C35  105.55  3.000
 EKP  C35  C33  C34  108.48  3.000
 EKP  C36  C33  C34  112.52  3.000
 EKP  C34  C33  C30  108.73  3.000
 EKP  C35  C33  C30  112.79  3.000
 EKP  C36  C33  C30  108.81  3.000
 EKP  H31  C34  H30  108.23  3.000
 EKP  H31  C34  H29  107.68  3.000
 EKP  H30  C34  H29  107.64  3.000
 EKP  H31  C34  C33  112.33  3.000
 EKP  H30  C34  C33  111.88  3.000
 EKP  H29  C34  C33  108.88  3.000
 EKP  H34  C35  H33  107.41  3.000
 EKP  H34  C35  H32  108.35  3.000
 EKP  H33  C35  H32  108.00  3.000
 EKP  H34  C35  C33  110.15  3.000
 EKP  H33  C35  C33  110.45  3.000
 EKP  H32  C35  C33  112.32  3.000
 EKP  O38  C36  O37  122.88  3.000
 EKP  O38  C36  C33  112.74  3.000
 EKP  O37  C36  C33  124.30  3.000
 EKP  H35  N11  C13  118.93  3.000
 EKP  H35  N11  C10  117.18  3.000
 EKP  C13  N11  C10  122.82  3.000
 EKP  C18  N21  C26  125.60  3.000
 EKP  C18  N21  C22  109.08  3.000
 EKP  C26  N21  C22  125.26  3.000
 EKP  H36  O38  C36  109.85  3.000
 EKP  H25  C25  H24  107.70  3.000
 EKP  H25  C25  H23  107.23  3.000
 EKP  H24  C25  H23  107.54  3.000
 EKP  H25  C25  C22  112.02  3.000
 EKP  H24  C25  C22  110.43  3.000
 EKP  H23  C25  C22  111.71  3.000
 EKP  H6   C24  H5   107.31  3.000
 EKP  H6   C24  H4   107.23  3.000
 EKP  H5   C24  H4   106.89  3.000
 EKP  H6   C24  C23  112.08  3.000
 EKP  H5   C24  C23  111.38  3.000
 EKP  H4   C24  C23  111.66  3.000
 EKP  H8   C26  H7   105.79  3.000
 EKP  H8   C26  N21  107.62  3.000
 EKP  H7   C26  N21  109.24  3.000
 EKP  H8   C26  C27  110.15  3.000
 EKP  H7   C26  C27  110.00  3.000
 EKP  N21  C26  C27  113.72  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
 EKP  CONST_01  C22  N21  C18  C17   180.00   0.0  0
 EKP  CONST_02  C23  C19  C18  C17   180.00   0.0  0
 EKP  CONST_03  C20  C19  C18  C17     0.00   0.0  0
 EKP  CONST_04  C20  C14  C16  C17     0.00   0.0  0
 EKP  CONST_05  C22  C23  C19  C20   180.00   0.0  0
 EKP  CONST_06  N21  C18  C19  C20   180.00   0.0  0
 EKP  CONST_07  C19  C18  N21  C22     0.00   0.0  0
 EKP  CONST_08  C18  C19  C23  C22     0.00   0.0  0
 EKP  CONST_09  C31  C30  C29  C28     0.00   0.0  0
 EKP  CONST_10  C31  C32  C27  C28     0.00   0.0  0
 EKP  CONST_11  C04  C05  C06  C01     0.00   0.0  0
 EKP  CONST_12  C04  C03  C02  C01     0.00   0.0  0
 EKP  CONST_13  C05  C06  C01  C02     0.00   0.0  0
 EKP  CONST_14  C05  C04  C03  C02     0.00   0.0  0
 EKP  CONST_15  C06  C05  C04  C03     0.00   0.0  0
 EKP  CONST_16  C06  C01  C02  C03     0.00   0.0  0
 EKP  CONST_17  C23  C19  C20  C14   180.00   0.0  0
 EKP  CONST_18  C18  C19  C20  C14     0.00   0.0  0
 EKP  CONST_19  C18  C17  C16  C14     0.00   0.0  0
 EKP  CONST_20  N21  C18  C17  C16   180.00   0.0  0
 EKP  CONST_21  C19  C18  C17  C16     0.00   0.0  0
 EKP  CONST_22  C19  C20  C14  C16     0.00   0.0  0
 EKP  CONST_23  C23  C22  N21  C18     0.00   0.0  0
 EKP  CONST_24  N21  C22  C23  C19     0.00   0.0  0
 EKP  CONST_25  N21  C18  C19  C23     0.00   0.0  0
 EKP  CONST_26  C30  C29  C28  C27     0.00   0.0  0
 EKP  CONST_27  C30  C31  C32  C27     0.00   0.0  0
 EKP  CONST_28  C32  C27  C28  C29     0.00   0.0  0
 EKP  CONST_29  C32  C31  C30  C29     0.00   0.0  0
 EKP  CONST_30  C07  C01  C02  C03   180.00   0.0  0
 EKP  CONST_31  C07  C01  C06  C05   180.00   0.0  0
 EKP  CONST_32  C01  C06  C05  C10   180.00   0.0  0
 EKP  CONST_33  C03  C04  C05  C10   180.00   0.0  0
 EKP  CONST_34  C19  C20  C14  C13   180.00   0.0  0
 EKP  CONST_35  C17  C16  C14  C13   180.00   0.0  0
 EKP  CONST_36  C26  N21  C18  C17     0.00   0.0  0
 EKP  CONST_37  C24  C23  C19  C20     0.00   0.0  0
 EKP  CONST_38  N21  C22  C23  C24   180.00   0.0  0
 EKP  CONST_39  C18  C19  C23  C24   180.00   0.0  0
 EKP  CONST_40  C29  C28  C27  C26   180.00   0.0  0
 EKP  CONST_41  C31  C32  C27  C26   180.00   0.0  0
 EKP  CONST_42  C23  C22  N21  C26   180.00   0.0  0
 EKP  CONST_43  C19  C18  N21  C26   180.00   0.0  0
 EKP  CONST_44  C33  C30  C29  C28   180.00   0.0  0
 EKP  CONST_45  C25  C22  N21  C18   180.00   0.0  0
 EKP  CONST_46  C25  C22  C23  C19   180.00   0.0  0
 EKP  CONST_47  C33  C30  C31  C32   180.00   0.0  0
 EKP  CONST_48  H22  C16  C14  C20   180.00   0.0  0
 EKP  CONST_49  H28  C32  C27  C28   180.00   0.0  0
 EKP  CONST_50  H11  C03  C02  C01   180.00   0.0  0
 EKP  CONST_51  H13  C06  C01  C02   180.00   0.0  0
 EKP  CONST_52  H12  C04  C03  C02   180.00   0.0  0
 EKP  CONST_53  H10  C02  C03  C04   180.00   0.0  0
 EKP  CONST_54  H2   C17  C16  C14   180.00   0.0  0
 EKP  CONST_55  H3   C20  C14  C16   180.00   0.0  0
 EKP  CONST_56  H26  C29  C28  C27   180.00   0.0  0
 EKP  CONST_57  H27  C31  C32  C27   180.00   0.0  0
 EKP  CONST_58  H9   C28  C29  C30   180.00   0.0  0
 EKP  CONST_59  C14  C13  N11  C10   180.00   0.0  0
 EKP  CONST_60  H35  N11  C13  C14     0.00   0.0  0
 EKP  CONST_61  O15  C13  N11  C10     0.00   0.0  0
 EKP  CONST_62  H36  O38  C36  C33   180.00   0.0  0
 EKP  Var_01    C09  C08  C07  C01  -110.04  30.0  1
 EKP  Var_02    C08  C07  C01  C02    35.70  30.0  2
 EKP  Var_03    C27  C26  N21  C22    76.07  30.0  2
 EKP  Var_04    N21  C26  C27  C28    44.02  30.0  2
 EKP  Var_05    O15  C13  C14  C20   -20.66  30.0  2
 EKP  Var_06    C36  C33  C30  C29   -60.06  30.0  2
 EKP  Var_07    H4   C24  C23  C22   118.96  30.0  2
 EKP  Var_08    H23  C25  C22  C23  -116.52  30.0  2
 EKP  Var_09    O37  C36  C33  C30   -28.73  30.0  1
 EKP  Var_10    H32  C35  C33  C30    58.16  30.0  3
 EKP  Var_11    H29  C34  C33  C30    56.17  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
 EKP  chir_01  C10  N11  C12  C05  positiv
 EKP  chir_02  C07  C01  C08  C09  both

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
 EKP  plan-1  C10  0.020
 EKP  plan-1  C01  0.020
 EKP  plan-1  C02  0.020
 EKP  plan-1  C03  0.020
 EKP  plan-1  C04  0.020
 EKP  plan-1  C05  0.020
 EKP  plan-1  C06  0.020
 EKP  plan-1  C07  0.020
 EKP  plan-1  H10  0.020
 EKP  plan-1  H11  0.020
 EKP  plan-1  H12  0.020
 EKP  plan-1  H13  0.020
 EKP  plan-2  C28  0.020
 EKP  plan-2  C27  0.020
 EKP  plan-2  C29  0.020
 EKP  plan-2  C30  0.020
 EKP  plan-2  C31  0.020
 EKP  plan-2  C32  0.020
 EKP  plan-2  C33  0.020
 EKP  plan-2  H26  0.020
 EKP  plan-2  H27  0.020
 EKP  plan-2  H28  0.020
 EKP  plan-2  C26  0.020
 EKP  plan-2  H9   0.020
 EKP  plan-3  C13  0.020
 EKP  plan-3  C17  0.020
 EKP  plan-3  C20  0.020
 EKP  plan-3  C22  0.020
 EKP  plan-3  C14  0.020
 EKP  plan-3  C16  0.020
 EKP  plan-3  C18  0.020
 EKP  plan-3  C19  0.020
 EKP  plan-3  C23  0.020
 EKP  plan-3  N21  0.020
 EKP  plan-3  H2   0.020
 EKP  plan-3  H3   0.020
 EKP  plan-3  H22  0.020
 EKP  plan-3  C25  0.020
 EKP  plan-3  C24  0.020
 EKP  plan-3  C26  0.020
 EKP  plan-4  C10  0.020
 EKP  plan-4  C13  0.020
 EKP  plan-4  C14  0.020
 EKP  plan-4  N11  0.020
 EKP  plan-4  O15  0.020
 EKP  plan-4  H35  0.020
 EKP  plan-5  C33  0.020
 EKP  plan-5  C36  0.020
 EKP  plan-5  O37  0.020
 EKP  plan-5  O38  0.020
 EKP  plan-5  H36  0.020

