# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 08:53:10 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  75  38  .  2021-08-08  2023-02-15
;
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    7.3727   0.3019  -0.3237
 EK8  C80  C  CH2    0  -0.303    8.5270   0.3945   0.5527
 EK8  C81  C  CH2    0  -0.434    9.6813   1.1131  -0.1333
 EK8  C82  C  CH2    0  -0.444   10.0345   0.4761  -1.4685
 EK8  C83  C  CH2    0  -0.437    8.7885   0.3889  -2.3380
 EK8  C84  C  CH2    0  -0.301    7.6691  -0.3313  -1.6034
 EK8  C99  C  CR16   0  -0.332    4.9595   0.2472  -0.5847
 EK8  C98  C  CR6    0   0.388    6.1117   0.1832   0.2225
 EK8  C19  C  CR16   0  -0.357    5.9044   0.0295   1.6054
 EK8  C17  C  CR16   0  -0.260    4.6310  -0.0248   2.1403
 EK8  C87  C  CR6    0  -0.071    3.4979   0.0793   1.3401
 EK8  C22  C  CR16   0  -0.275    3.6937   0.2026  -0.0360
 EK8  C97  C  C      0   0.543    2.1559   0.0173   1.9770
 EK8  O99  O  O      0  -0.502    1.9844  -0.5660   3.0411
 EK8  N99  N  NH1    0  -0.638    1.1699   0.6661   1.3298
 EK8  C15  C  CH2    0  -0.349   -0.2315   0.5534   1.6669
 EK8  C8   C  CR6    0   0.012   -1.0511   0.0860   0.4940
 EK8  C9   C  CR6    0   0.351   -0.8296  -1.1794  -0.0675
 EK8  O3   O  O2     0  -0.464    0.1221  -1.9268   0.5197
 EK8  C12  C  CH2    0  -0.163    0.5396  -3.1368  -0.0869
 EK8  C13  C  CH2    0  -0.454    1.7199  -3.6741   0.6963
 EK8  C14  C  CH3    0  -0.673    2.2159  -4.9923   0.1187
 EK8  C10  C  CR16   0  -0.365   -1.5832  -1.5856  -1.1646
 EK8  C11  C  CR16   0  -0.308   -2.5562  -0.7430  -1.6894
 EK8  C6   C  CR6    0   0.136   -2.8021   0.5124  -1.1488
 EK8  C5   C  CH2    0  -0.519   -3.8803   1.3987  -1.7063
 EK8  C2   C  CH1    0  -0.322   -5.2994   0.9624  -1.3023
 EK8  C3   C  CH2    0  -0.488   -5.4996   1.0806   0.2115
 EK8  C4   C  CR6    0   0.140   -6.8564   0.6089   0.6515
 EK8  C51  C  CR16   0  -0.316   -7.1102  -0.7513   0.8249
 EK8  C52  C  CR16   0  -0.242   -8.3672  -1.2037   1.2020
 EK8  C53  C  CR16   0  -0.278   -9.3987  -0.2977   1.4169
 EK8  C54  C  CR16   0  -0.243   -9.1593   1.0599   1.2500
 EK8  C55  C  CR16   0  -0.302   -7.9000   1.5062   0.8688
 EK8  C7   C  CR16   0  -0.361   -2.0276   0.9015  -0.0575
 EK8  C1   C  C      0   0.421   -6.3326   1.8126  -2.0676
 EK8  O1   O  O      0  -0.615   -6.3610   3.0290  -1.7864
 EK8  O2   O  OC    -1  -0.612   -7.0373   1.2342  -2.9183
 EK8  H1   H  HCH2   0   0.252    8.2586   0.9595   1.4438
 EK8  H2   H  HCH2   0   0.214    8.8511  -0.6026   0.8871
 EK8  H3   H  HCH2   0   0.221    9.4008   2.1591  -0.2887
 EK8  H4   H  HCH2   0   0.237   10.5399   1.1108   0.5412
 EK8  H5   H  HCH2   0   0.236   10.8174   1.0483  -1.9701
 EK8  H6   H  HCH2   0   0.215   10.4346  -0.5302  -1.3024
 EK8  H7   H  HCH2   0   0.222    8.4525   1.3934  -2.6114
 EK8  H8   H  HCH2   0   0.236    8.9985  -0.1433  -3.2683
 EK8  H9   H  HCH2   0   0.219    7.9601  -1.3793  -1.4372
 EK8  H10  H  HCH2   0   0.256    6.7801  -0.3489  -2.2274
 EK8  H12  H  HCR6   0   0.267    6.7392  -0.0649   2.2844
 EK8  H13  H  HCR6   0   0.253    4.5225  -0.1493   3.2101
 EK8  H14  H  HCR6   0   0.247    2.8494   0.2502  -0.7134
 EK8  H15  H  HNH1   0   0.396    1.3947   1.1963   0.5045
 EK8  H16  H  HCH2   0   0.261   -0.3178  -0.1354   2.5064
 EK8  H17  H  HCH2   0   0.256   -0.6120   1.5192   2.0088
 EK8  H18  H  HCH2   0   0.215   -0.2781  -3.8682  -0.0934
 EK8  H19  H  HCH2   0   0.214    0.8270  -2.9597  -1.1303
 EK8  H20  H  HCH2   0   0.231    2.5243  -2.9343   0.6882
 EK8  H21  H  HCH2   0   0.228    1.4288  -3.8128   1.7402
 EK8  H22  H  HCH3   0   0.223    1.4377  -5.7566   0.1433
 EK8  H23  H  HCH3   0   0.223    2.5383  -4.8806  -0.9179
 EK8  H24  H  HCH3   0   0.238    3.0650  -5.3689   0.6880
 EK8  H25  H  HCR6   0   0.272   -1.4312  -2.5565  -1.6170
 EK8  H26  H  HCR6   0   0.245   -3.1300  -1.0819  -2.5450
 EK8  H27  H  HCH2   0   0.233   -3.7212   2.4302  -1.3830
 EK8  H28  H  HCH2   0   0.240   -3.8139   1.3996  -2.7988
 EK8  H29  H  HCH1   0   0.207   -5.4268  -0.0879  -1.5883
 EK8  H30  H  HCH2   0   0.238   -4.7316   0.4948   0.7243
 EK8  H31  H  HCH2   0   0.227   -5.3519   2.1219   0.5078
 EK8  H32  H  HCR6   0   0.239   -6.3100  -1.4662   0.6674
 EK8  H33  H  HCR6   0   0.249   -8.5414  -2.2644   1.3329
 EK8  H34  H  HCR6   0   0.249  -10.3785  -0.6472   1.7161
 EK8  H35  H  HCR6   0   0.248   -9.9545   1.7754   1.4182
 EK8  H36  H  HCR6   0   0.239   -7.7234   2.5662   0.7337
 EK8  H37  H  HCR6   0   0.242   -2.1855   1.8829   0.3784
 EK8  H11  H  HCR6   0   0.265    5.0431   0.3594  -1.6567

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    1.416  0.020  1.416
 EK8  C97  N99  single    1.346  0.020  1.346
 EK8  O3   C9   single    1.345  0.020  1.345
 EK8  N99  C15  single    1.446  0.020  1.446
 EK8  C15  C8   single    1.505  0.020  1.505
 EK8  C9   C8   aromatic  1.402  0.020  1.402
 EK8  C9   C10  aromatic  1.392  0.020  1.392
 EK8  C8   C7   aromatic  1.387  0.020  1.387
 EK8  C10  C11  aromatic  1.390  0.020  1.390
 EK8  C7   C6   aromatic  1.394  0.020  1.394
 EK8  C11  C6   aromatic  1.389  0.020  1.389
 EK8  C6   C5   single    1.503  0.020  1.503
 EK8  C5   C2   single    1.539  0.020  1.539
 EK8  C3   C2   single    1.532  0.020  1.532
 EK8  C3   C4   single    1.502  0.020  1.502
 EK8  C2   C1   single    1.542  0.020  1.542
 EK8  C55  C4   aromatic  1.393  0.020  1.393
 EK8  C55  C54  aromatic  1.389  0.020  1.389
 EK8  C4   C51  aromatic  1.394  0.020  1.394
 EK8  C54  C53  aromatic  1.389  0.020  1.389
 EK8  C1   O1   deloc     1.249  0.020  1.249
 EK8  C1   O2   deloc     1.247  0.020  1.247
 EK8  C51  C52  aromatic  1.388  0.020  1.388
 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

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  119.73  3.000
 EK8  C98  N89  C80  119.55  3.000
 EK8  C84  N89  C80  113.32  3.000
 EK8  H2   C80  H1   107.10  3.000
 EK8  H2   C80  C81  109.95  3.000
 EK8  H1   C80  C81  108.10  3.000
 EK8  H2   C80  N89  111.08  3.000
 EK8  H1   C80  N89  109.33  3.000
 EK8  C81  C80  N89  111.14  3.000
 EK8  H4   C81  H3   106.94  3.000
 EK8  H4   C81  C82  111.02  3.000
 EK8  H3   C81  C82  109.59  3.000
 EK8  H4   C81  C80  108.47  3.000
 EK8  H3   C81  C80  108.71  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  110.77  3.000
 EK8  H6   C82  C81  109.66  3.000
 EK8  H5   C82  C81  110.51  3.000
 EK8  C83  C82  C81  109.60  3.000
 EK8  H8   C83  H7   107.08  3.000
 EK8  H8   C83  C84  108.80  3.000
 EK8  H7   C83  C84  109.24  3.000
 EK8  H8   C83  C82  110.93  3.000
 EK8  H7   C83  C82  109.98  3.000
 EK8  C84  C83  C82  110.72  3.000
 EK8  H10  C84  H9   106.72  3.000
 EK8  H10  C84  C83  109.43  3.000
 EK8  H9   C84  C83  109.23  3.000
 EK8  H10  C84  N89  110.17  3.000
 EK8  H9   C84  N89  109.56  3.000
 EK8  C83  C84  N89  111.59  3.000
 EK8  H11  C99  C22  117.93  3.000
 EK8  H11  C99  C98  120.65  3.000
 EK8  C22  C99  C98  121.40  3.000
 EK8  C19  C98  C99  116.61  3.000
 EK8  C19  C98  N89  122.23  3.000
 EK8  C99  C98  N89  121.14  3.000
 EK8  H12  C19  C17  117.73  3.000
 EK8  H12  C19  C98  120.91  3.000
 EK8  C17  C19  C98  121.36  3.000
 EK8  H13  C17  C87  119.70  3.000
 EK8  H13  C17  C19  118.64  3.000
 EK8  C87  C17  C19  121.66  3.000
 EK8  C97  C87  C22  123.56  3.000
 EK8  C97  C87  C17  119.06  3.000
 EK8  C22  C87  C17  117.36  3.000
 EK8  H14  C22  C87  120.74  3.000
 EK8  H14  C22  C99  117.69  3.000
 EK8  C87  C22  C99  121.57  3.000
 EK8  N99  C97  O99  122.97  3.000
 EK8  N99  C97  C87  115.79  3.000
 EK8  O99  C97  C87  121.21  3.000
 EK8  H15  N99  C15  116.66  3.000
 EK8  H15  N99  C97  118.99  3.000
 EK8  C15  N99  C97  124.08  3.000
 EK8  H17  C15  H16  106.87  3.000
 EK8  H17  C15  C8   109.18  3.000
 EK8  H16  C15  C8   111.16  3.000
 EK8  H17  C15  N99  109.97  3.000
 EK8  H16  C15  N99  107.80  3.000
 EK8  C8   C15  N99  111.73  3.000
 EK8  C7   C8   C9   118.87  3.000
 EK8  C7   C8   C15  120.71  3.000
 EK8  C9   C8   C15  120.42  3.000
 EK8  C10  C9   O3   124.41  3.000
 EK8  C10  C9   C8   119.58  3.000
 EK8  O3   C9   C8   116.01  3.000
 EK8  C12  O3   C9   119.76  3.000
 EK8  H19  C12  H18  107.29  3.000
 EK8  H19  C12  C13  110.18  3.000
 EK8  H18  C12  C13  110.32  3.000
 EK8  H19  C12  O3   110.29  3.000
 EK8  H18  C12  O3   110.63  3.000
 EK8  C13  C12  O3   108.13  3.000
 EK8  H21  C13  H20  106.81  3.000
 EK8  H21  C13  C14  109.84  3.000
 EK8  H20  C13  C14  110.09  3.000
 EK8  H21  C13  C12  109.36  3.000
 EK8  H20  C13  C12  109.24  3.000
 EK8  C14  C13  C12  111.40  3.000
 EK8  H24  C14  H23  107.55  3.000
 EK8  H24  C14  H22  107.57  3.000
 EK8  H23  C14  H22  107.69  3.000
 EK8  H24  C14  C13  110.80  3.000
 EK8  H23  C14  C13  111.60  3.000
 EK8  H22  C14  C13  111.45  3.000
 EK8  H25  C10  C11  118.98  3.000
 EK8  H25  C10  C9   121.03  3.000
 EK8  C11  C10  C9   119.99  3.000
 EK8  H26  C11  C6   119.73  3.000
 EK8  H26  C11  C10  118.61  3.000
 EK8  C6   C11  C10  121.66  3.000
 EK8  C7   C6   C5   121.64  3.000
 EK8  C5   C6   C11  121.04  3.000
 EK8  C7   C6   C11  117.31  3.000
 EK8  H28  C5   H27  106.61  3.000
 EK8  H28  C5   C2   108.56  3.000
 EK8  H27  C5   C2   108.92  3.000
 EK8  H28  C5   C6   109.10  3.000
 EK8  H27  C5   C6   110.03  3.000
 EK8  C2   C5   C6   113.39  3.000
 EK8  H29  C2   C1   108.73  3.000
 EK8  H29  C2   C3   108.47  3.000
 EK8  C1   C2   C3   111.13  3.000
 EK8  H29  C2   C5   108.09  3.000
 EK8  C1   C2   C5   109.35  3.000
 EK8  C3   C2   C5   110.99  3.000
 EK8  H31  C3   H30  106.76  3.000
 EK8  H31  C3   C4   109.99  3.000
 EK8  H30  C3   C4   109.19  3.000
 EK8  H31  C3   C2   108.90  3.000
 EK8  H30  C3   C2   109.29  3.000
 EK8  C4   C3   C2   112.54  3.000
 EK8  C55  C4   C51  118.20  3.000
 EK8  C51  C4   C3   120.47  3.000
 EK8  C55  C4   C3   121.32  3.000
 EK8  H32  C51  C52  119.52  3.000
 EK8  H32  C51  C4   119.38  3.000
 EK8  C52  C51  C4   121.09  3.000
 EK8  H33  C52  C53  120.04  3.000
 EK8  H33  C52  C51  119.85  3.000
 EK8  C53  C52  C51  120.11  3.000
 EK8  H34  C53  C54  120.33  3.000
 EK8  H34  C53  C52  120.27  3.000
 EK8  C54  C53  C52  119.40  3.000
 EK8  H35  C54  C55  119.73  3.000
 EK8  H35  C54  C53  120.05  3.000
 EK8  C55  C54  C53  120.22  3.000
 EK8  H36  C55  C54  119.76  3.000
 EK8  H36  C55  C4   119.26  3.000
 EK8  C54  C55  C4   120.98  3.000
 EK8  H37  C7   C6   119.08  3.000
 EK8  H37  C7   C8   118.33  3.000
 EK8  C6   C7   C8   122.59  3.000
 EK8  O2   C1   O1   126.35  3.000
 EK8  O2   C1   C2   117.49  3.000
 EK8  O1   C1   C2   116.15  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  Var_01    C82  C83  C84  N89    55.69  30.0  1
 EK8  Var_02    C82  C81  C80  N89   -54.15  30.0  1
 EK8  Var_03    C83  C84  N89  C80   -56.65  30.0  1
 EK8  Var_04    C99  C98  N89  C80   172.53  30.0  2
 EK8  Var_05    C83  C82  C81  C80    53.84  30.0  1
 EK8  Var_06    C84  C83  C82  C81   -54.20  30.0  1
 EK8  Var_07    C84  N89  C80  C81    55.33  30.0  1
 EK8  Var_08    O99  C97  C87  C17   -25.86  30.0  2
 EK8  Var_09    C9   C8   C15  N99    63.00  30.0  2
 EK8  Var_10    C10  C9   O3   C12     8.79  30.0  2
 EK8  Var_11    C2   C5   C6   C11    75.60  30.0  2
 EK8  Var_12    C55  C4   C3   C2    -97.47  30.0  2
 EK8  Var_13    C8   C15  N99  C97  -122.75  30.0  3
 EK8  Var_14    C13  C12  O3   C9    173.38  30.0  1
 EK8  Var_15    C14  C13  C12  O3    179.05  30.0  2
 EK8  Var_16    H22  C14  C13  C12   -60.33  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

