# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 08:40:53 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  73  38  .  2022-09-22  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

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  -0.136   -4.9489   0.5934  -1.7177
 EKP  C13  C  C      0   0.540   -2.7283  -0.4692  -1.6914
 EKP  C17  C  CR16   0  -0.297    0.1482  -0.0254   0.7698
 EKP  C20  C  CR16   0  -0.406   -0.7369  -1.8369  -1.2096
 EKP  C22  C  CR5    0   0.309    2.3330  -2.8725   0.4026
 EKP  C28  C  CR16   0  -0.278    3.9108   0.6344   0.5356
 EKP  C01  C  C      0   0.248   -7.9640   0.4734   0.6094
 EKP  C02  C  C1     0  -0.367   -7.7593   1.6280   1.3645
 EKP  C03  C  C1     0  -0.220   -6.6601   2.4392   1.1270
 EKP  C04  C  C1     0  -0.329   -5.7471   2.1189   0.1318
 EKP  C05  C  C      0   0.140   -5.9300   0.9696  -0.6321
 EKP  C06  C  C1     0  -0.408   -7.0339   0.1626  -0.3815
 EKP  C07  C  CH1    0  -0.372   -9.1202  -0.4278   0.8293
 EKP  C08  C  CH2    0  -0.475  -10.4677   0.1107   1.2301
 EKP  C09  C  CH2    0  -0.476   -9.6637  -0.6708   2.2119
 EKP  C12  C  CH3    0  -0.651   -4.8452   1.6746  -2.7906
 EKP  C14  C  CR6    0  -0.044   -1.4728  -0.6961  -0.9195
 EKP  C16  C  CR16   0  -0.325   -1.0148   0.2047   0.0622
 EKP  C18  C  CR56   0   0.355    0.8611  -1.1903   0.4907
 EKP  C19  C  CR56   0   0.098    0.4323  -2.0983  -0.5011
 EKP  C23  C  CR5    0  -0.086    1.3852  -3.1640  -0.5418
 EKP  C27  C  CR6    0   0.111    4.0168  -0.3341   1.5334
 EKP  C29  C  CR16   0  -0.278    5.0359   1.2817   0.0595
 EKP  C30  C  CR6    0   0.173    6.3143   0.9912   0.5496
 EKP  C31  C  CR16   0  -0.337    6.4093   0.0268   1.5463
 EKP  C32  C  CR16   0  -0.292    5.2779  -0.6252   2.0296
 EKP  C33  C  CT     0  -0.257    7.5085   1.7429  -0.0143
 EKP  C34  C  CH3    0  -0.629    7.3709   3.2242   0.3434
 EKP  C35  C  CH3    0  -0.671    8.8378   1.2331   0.5438
 EKP  C36  C  C      0   0.431    7.5056   1.5067  -1.5569
 EKP  N11  N  NH1    0  -0.666   -3.6569   0.3100  -1.1063
 EKP  N21  N  NR5    0  -0.567    2.0112  -1.6821   1.0318
 EKP  O15  O  O      0  -0.502   -2.9063  -0.9834  -2.7902
 EKP  O37  O  O      0  -0.606    7.7109   0.3332  -1.9229
 EKP  O38  O  OC    -1  -0.595    7.2953   2.4868  -2.2968
 EKP  H1   H  HCH1   0   0.259   -5.3045  -0.3253  -2.1910
 EKP  H2   H  HCR6   0   0.268    0.4912   0.6933   1.5031
 EKP  H3   H  HCR6   0   0.244   -1.0834  -2.5228  -1.9727
 EKP  H4   H  HCH3   0   0.237    0.3436  -4.8225  -1.4157
 EKP  H5   H  HCH3   0   0.238    1.4872  -4.0476  -2.4979
 EKP  H6   H  HCH3   0   0.242    2.0667  -5.0932  -1.2110
 EKP  H7   H  HCH2   0   0.283    3.0813  -1.7817   2.8101
 EKP  H8   H  HCH2   0   0.285    2.1406  -0.3358   2.5811
 EKP  H10  H  H      0   0.249   -8.4587   1.9027   2.1458
 EKP  H11  H  H      0   0.256   -6.5165   3.3325   1.7213
 EKP  H12  H  H      0   0.255   -4.9001   2.7726  -0.0425
 EKP  H13  H  H      0   0.248   -7.1723  -0.7354  -0.9747
 EKP  H14  H  HCH1   0   0.261   -9.1408  -1.2821   0.1620
 EKP  H15  H  HCH2   0   0.253  -10.5595   1.1800   1.3780
 EKP  H16  H  HCH2   0   0.261  -11.3408  -0.3535   0.7902
 EKP  H17  H  HCH2   0   0.261   -9.9776  -1.6769   2.4576
 EKP  H18  H  HCH2   0   0.253   -9.1983  -0.1359   3.0308
 EKP  H19  H  HCH3   0   0.226   -4.4810   2.6148  -2.3755
 EKP  H20  H  HCH3   0   0.242   -4.1661   1.3669  -3.5849
 EKP  H21  H  HCH3   0   0.235   -5.8238   1.8557  -3.2359
 EKP  H22  H  HCR6   0   0.246   -1.5524   1.1235   0.2599
 EKP  H26  H  HCR6   0   0.245    4.9198   2.0257  -0.7200
 EKP  H27  H  HCR6   0   0.245    7.3717  -0.2417   1.9613
 EKP  H28  H  HCR6   0   0.247    5.3891  -1.3769   2.8032
 EKP  H29  H  HCH3   0   0.207    7.3758   3.3560   1.4278
 EKP  H30  H  HCH3   0   0.218    8.2023   3.8012  -0.0645
 EKP  H31  H  HCH3   0   0.222    6.4478   3.6593  -0.0382
 EKP  H32  H  HCH3   0   0.228    8.9829   0.1717   0.3495
 EKP  H33  H  HCH3   0   0.231    9.6670   1.7706   0.0794
 EKP  H34  H  HCH3   0   0.217    8.9131   1.3956   1.6213
 EKP  H35  H  HNH1   0   0.404   -3.5289   0.5825  -0.1456
 EKP  C24  C  CH3    0  -0.754    1.3214  -4.3384  -1.4580
 EKP  C26  C  CH2    0  -0.422    2.7952  -1.0392   2.0641
 EKP  C25  C  CH3    0  -0.745    3.5504  -3.6360   0.7805
 EKP  H9   H  HCR6   0   0.245    2.9413   0.8875   0.1214
 EKP  H23  H  HCH3   0   0.252    3.6069  -3.8132   1.8561
 EKP  H24  H  HCH3   0   0.262    3.5540  -4.6064   0.2893
 EKP  H25  H  HCH3   0   0.258    4.4642  -3.1158   0.4877

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  deloc     1.246  0.020  1.246
 EKP  O38  C36  deloc     1.246  0.020  1.246
 EKP  C36  C33  single    1.561  0.020  1.561
 EKP  C25  C22  single    1.486  0.020  1.486
 EKP  C29  C28  aromatic  1.383  0.020  1.383
 EKP  C29  C30  aromatic  1.400  0.020  1.400
 EKP  C28  C27  aromatic  1.395  0.020  1.395
 EKP  C33  C30  single    1.520  0.020  1.520
 EKP  C33  C35  single    1.529  0.020  1.529
 EKP  C33  C34  single    1.530  0.020  1.530
 EKP  C30  C31  aromatic  1.390  0.020  1.390
 EKP  C27  C26  single    1.507  0.020  1.507
 EKP  C27  C32  aromatic  1.386  0.020  1.386
 EKP  C26  N21  single    1.447  0.020  1.447
 EKP  C31  C32  aromatic  1.392  0.020  1.392
 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  1.430  0.020  1.430
 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  1.388  0.020  1.388
 EKP  C16  C14  aromatic  1.409  0.020  1.409
 EKP  C14  C13  single    1.491  0.020  1.491
 EKP  C13  O15  double    1.226  0.020  1.226
 EKP  C13  N11  single    1.346  0.020  1.346
 EKP  N11  C10  single    1.457  0.020  1.457
 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    1.482  0.020  1.482
 EKP  C01  C02  aromatic  1.395  0.020  1.395
 EKP  C03  C02  aromatic  1.387  0.020  1.387
 EKP  C07  C08  single    1.505  0.020  1.505
 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

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  107.86  3.000
 EKP  H1   C10  C12  108.24  3.000
 EKP  N11  C10  C12  111.86  3.000
 EKP  H1   C10  C05  108.01  3.000
 EKP  C12  C10  C05  111.88  3.000
 EKP  N11  C10  C05  108.83  3.000
 EKP  O15  C13  N11  122.15  3.000
 EKP  N11  C13  C14  116.35  3.000
 EKP  O15  C13  C14  121.48  3.000
 EKP  H2   C17  C18  121.90  3.000
 EKP  H2   C17  C16  120.22  3.000
 EKP  C18  C17  C16  117.87  3.000
 EKP  H3   C20  C19  120.56  3.000
 EKP  H3   C20  C14  119.88  3.000
 EKP  C19  C20  C14  119.56  3.000
 EKP  N21  C22  C25  121.11  3.000
 EKP  N21  C22  C23  109.61  3.000
 EKP  C25  C22  C23  129.28  3.000
 EKP  H9   C28  C29  119.13  3.000
 EKP  H9   C28  C27  120.23  3.000
 EKP  C29  C28  C27  120.64  3.000
 EKP  C07  C01  C06  119.36  3.000
 EKP  C07  C01  C02  122.51  3.000
 EKP  C06  C01  C02  118.13  3.000
 EKP  H10  C02  C03  119.12  3.000
 EKP  H10  C02  C01  120.36  3.000
 EKP  C03  C02  C01  120.52  3.000
 EKP  H11  C03  C04  119.79  3.000
 EKP  H11  C03  C02  119.60  3.000
 EKP  C04  C03  C02  120.61  3.000
 EKP  H12  C04  C05  120.81  3.000
 EKP  H12  C04  C03  119.35  3.000
 EKP  C05  C04  C03  119.84  3.000
 EKP  C06  C05  C04  118.98  3.000
 EKP  C04  C05  C10  120.97  3.000
 EKP  C06  C05  C10  120.04  3.000
 EKP  H13  C06  C05  118.89  3.000
 EKP  H13  C06  C01  119.21  3.000
 EKP  C05  C06  C01  121.90  3.000
 EKP  H14  C07  C09  115.54  3.000
 EKP  H14  C07  C08  115.38  3.000
 EKP  C09  C07  C08   59.34  3.000
 EKP  H14  C07  C01  113.74  3.000
 EKP  C09  C07  C01  121.07  3.000
 EKP  C08  C07  C01  121.35  3.000
 EKP  H16  C08  H15  114.23  3.000
 EKP  H16  C08  C09  118.56  3.000
 EKP  H15  C08  C09  118.25  3.000
 EKP  H16  C08  C07  117.42  3.000
 EKP  H15  C08  C07  117.72  3.000
 EKP  C09  C08  C07   60.33  3.000
 EKP  H18  C09  H17  114.34  3.000
 EKP  H18  C09  C08  118.09  3.000
 EKP  H17  C09  C08  118.72  3.000
 EKP  H18  C09  C07  117.36  3.000
 EKP  H17  C09  C07  117.60  3.000
 EKP  C08  C09  C07   60.33  3.000
 EKP  H21  C12  H20  107.98  3.000
 EKP  H21  C12  H19  108.18  3.000
 EKP  H20  C12  H19  108.23  3.000
 EKP  H21  C12  C10  110.10  3.000
 EKP  H20  C12  C10  110.78  3.000
 EKP  H19  C12  C10  111.46  3.000
 EKP  C16  C14  C20  119.92  3.000
 EKP  C16  C14  C13  122.48  3.000
 EKP  C20  C14  C13  117.59  3.000
 EKP  H22  C16  C14  120.56  3.000
 EKP  H22  C16  C17  117.78  3.000
 EKP  C14  C16  C17  121.63  3.000
 EKP  N21  C18  C19  107.65  3.000
 EKP  C19  C18  C17  121.53  3.000
 EKP  N21  C18  C17  130.82  3.000
 EKP  C23  C19  C18  107.28  3.000
 EKP  C18  C19  C20  119.47  3.000
 EKP  C23  C19  C20  133.25  3.000
 EKP  C19  C23  C24  125.17  3.000
 EKP  C19  C23  C22  106.43  3.000
 EKP  C24  C23  C22  128.40  3.000
 EKP  C32  C27  C28  118.11  3.000
 EKP  C32  C27  C26  120.87  3.000
 EKP  C28  C27  C26  121.02  3.000
 EKP  H26  C29  C30  119.48  3.000
 EKP  H26  C29  C28  118.81  3.000
 EKP  C30  C29  C28  121.71  3.000
 EKP  C33  C30  C31  123.75  3.000
 EKP  C31  C30  C29  117.22  3.000
 EKP  C33  C30  C29  119.02  3.000
 EKP  H27  C31  C32  118.26  3.000
 EKP  H27  C31  C30  120.53  3.000
 EKP  C32  C31  C30  121.21  3.000
 EKP  H28  C32  C31  119.27  3.000
 EKP  H28  C32  C27  119.62  3.000
 EKP  C31  C32  C27  121.11  3.000
 EKP  C36  C33  C35  108.17  3.000
 EKP  C35  C33  C34  108.40  3.000
 EKP  C36  C33  C34  112.18  3.000
 EKP  C34  C33  C30  108.75  3.000
 EKP  C35  C33  C30  112.51  3.000
 EKP  C36  C33  C30  106.89  3.000
 EKP  H31  C34  H30  107.66  3.000
 EKP  H31  C34  H29  107.66  3.000
 EKP  H30  C34  H29  107.69  3.000
 EKP  H31  C34  C33  112.39  3.000
 EKP  H30  C34  C33  110.86  3.000
 EKP  H29  C34  C33  110.40  3.000
 EKP  H34  C35  H33  107.09  3.000
 EKP  H34  C35  H32  108.18  3.000
 EKP  H33  C35  H32  107.63  3.000
 EKP  H34  C35  C33  111.74  3.000
 EKP  H33  C35  C33  109.93  3.000
 EKP  H32  C35  C33  112.07  3.000
 EKP  O38  C36  O37  126.45  3.000
 EKP  O38  C36  C33  117.92  3.000
 EKP  O37  C36  C33  115.63  3.000
 EKP  H35  N11  C13  118.93  3.000
 EKP  H35  N11  C10  117.42  3.000
 EKP  C13  N11  C10  122.81  3.000
 EKP  C18  N21  C26  125.46  3.000
 EKP  C18  N21  C22  109.03  3.000
 EKP  C26  N21  C22  125.48  3.000
 EKP  H6   C24  H5   107.25  3.000
 EKP  H6   C24  H4   107.26  3.000
 EKP  H5   C24  H4   106.91  3.000
 EKP  H6   C24  C23  112.16  3.000
 EKP  H5   C24  C23  111.64  3.000
 EKP  H4   C24  C23  111.33  3.000
 EKP  H8   C26  H7   105.79  3.000
 EKP  H8   C26  N21  107.42  3.000
 EKP  H7   C26  N21  109.12  3.000
 EKP  H8   C26  C27  110.58  3.000
 EKP  H7   C26  C27  110.29  3.000
 EKP  N21  C26  C27  113.32  3.000
 EKP  H25  C25  H24  107.54  3.000
 EKP  H25  C25  H23  107.36  3.000
 EKP  H24  C25  H23  107.46  3.000
 EKP  H25  C25  C22  111.89  3.000
 EKP  H24  C25  C22  110.26  3.000
 EKP  H23  C25  C22  112.11  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  Var_01    C09  C08  C07  C01  -109.96  30.0  1
 EKP  Var_02    C08  C07  C01  C02    35.21  30.0  2
 EKP  Var_03    C27  C26  N21  C22    76.40  30.0  2
 EKP  Var_04    N21  C26  C27  C28    55.39  30.0  2
 EKP  Var_05    O15  C13  C14  C20   -22.78  30.0  2
 EKP  Var_06    C36  C33  C30  C29   -56.87  30.0  2
 EKP  Var_07    H4   C24  C23  C22   129.21  30.0  2
 EKP  Var_08    H23  C25  C22  C23  -128.11  30.0  2
 EKP  Var_09    O37  C36  C33  C30   -65.85  30.0  2
 EKP  Var_10    H32  C35  C33  C30    57.89  30.0  3
 EKP  Var_11    H29  C34  C33  C30    61.96  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  C24  0.020
 EKP  plan-3  C26  0.020
 EKP  plan-3  C25  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

