# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 10 04:59:46 2020
#   Inital geometry file: a 190 line input string
#   Ligand name: (2S,3S)-2-{[(2S)-3-(2-amino-1H-imidazol-5-yl)-2-{[(2S,4S)-5-(carbamoyloxy)-4-hydroxy-2-({[(2S,3S)-3-hydroxypiperidin-2-yl]carbonyl}amino)pentanoyl]amino}propanoyl]amino}-3-(2-chloro-1H-imidazol-5-yl)-3-hydroxypropanoic acid (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)OC[C@@H](O)C[C@H](NC(=O)[C@H]1NCCC[C@@H]1O)C(=O)N[C@@H](Cc2[nH]c(N)nc2)C(=O)N[C@@H]([C@H](O)c3[nH]c(Cl)nc3)C(O)=O
#
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
 6EK  6EK  '(2S,3S)-2-{[(2S)-3-(2-amino-1H-imidazol-5-yl)-2-{[(2S,4S)-5-(carbamoyloxy)-4-hydroxy-2-({[(2S,3S)-3-hydroxypiperidin-2-yl]carbonyl}amino)pentanoyl]amino}propanoyl]amino}-3-(2-chloro-1H-imidazol-5-yl)-3-hydroxypropanoic acid (non-preferred name)'  ligand  79  45  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_6EK
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
 6EK  C10  C   C      0   0.586  -2.5984   0.8939  -1.3503
 6EK  C15  C   CR15   0  -0.213  -2.3883  -2.3550  -0.1630
 6EK  C17  C   C      0   0.440  -6.1681   0.7193  -0.4615
 6EK  C20  C   CH2    0  -0.161   1.2329  -3.7605   1.6454
 6EK  C21  C   C      0   0.714   1.6183  -6.0567   2.0137
 6EK  C22  C   CH2    0  -0.522  -1.3321   3.0166  -1.7273
 6EK  C24  C   CR5    0   0.597   1.5553   4.9622  -0.7027
 6EK  C01  C   CH2    0  -0.464   6.6656   3.1268   1.1844
 6EK  C02  C   CH2    0  -0.451   7.6946   2.3435   0.3732
 6EK  C03  C   CH2    0  -0.314   7.3004   0.8736   0.2644
 6EK  N01  N   NH1    0  -0.583   5.9431   0.6656  -0.2226
 6EK  C04  C   CH1    0  -0.251   4.9763   1.4061   0.5762
 6EK  C05  C   CH1    0   0.065   5.2631   2.9098   0.6322
 6EK  O01  O   OH1    0  -0.713   4.3039   3.5613   1.4282
 6EK  N02  N   NH1    0  -0.636   2.8446   0.2632   0.7050
 6EK  C07  C   CH1    0  -0.190   1.5490  -0.1695   0.2495
 6EK  N03  N   NH1    0  -0.635  -0.3046   1.0084  -0.7133
 6EK  C09  C   CH1    0  -0.204  -1.5058   1.8054  -0.7972
 6EK  N04  N   NH1    0  -0.642  -3.7167   0.8190  -0.6199
 6EK  C11  C   CH1    0  -0.278  -4.8741   0.0407  -0.9867
 6EK  C12  C   CH1    0  -0.047  -4.7889  -1.3850  -0.3995
 6EK  O09  O   OH1    0  -0.654  -4.8589  -1.3589   1.0021
 6EK  N05  N   NR15   0  -0.605  -3.3184  -2.5224  -2.1139
 6EK  C14  C   CR5    0   0.406  -2.0592  -2.9822  -2.1597
 6EK  N06  N   N      0  -0.475  -1.4619  -2.9126  -1.0081
 6EK  C16  C   CR5    0   0.311  -3.5452  -2.0920  -0.8354
 6EK  CL   CL  CL     0  -0.078  -1.3741  -3.5998  -3.5876
 6EK  O05  O   O      0  -0.488  -2.4132   0.2932  -2.3987
 6EK  O06  O   O      0  -0.507   3.2130   1.6341  -1.0386
 6EK  C18  C   CH2    0  -0.524   1.0616  -1.3488   1.0932
 6EK  C19  C   CH1    0  -0.016   1.6802  -2.6832   0.6696
 6EK  N07  N   NH2    0  -0.830   2.3162  -7.1184   1.5753
 6EK  O08  O   O      0  -0.521   0.8615  -6.0615   2.9637
 6EK  O    O   OH1    0  -0.690   1.3758  -3.0078  -0.6589
 6EK  C23  C   CR5    0   0.331  -0.3591   4.0190  -1.2261
 6EK  N08  N   NR15   0  -0.671   1.0090   3.8455  -1.2240
 6EK  C    C   CR15   0  -0.273  -0.5487   5.2583  -0.6959
 6EK  N09  N   N      0  -0.481   0.6516   5.8453  -0.3749
 6EK  H1   H   HCR5   0   0.266  -2.1667  -2.1814   0.8778
 6EK  H2   H   HCH2   0   0.235   1.5026  -3.4746   2.6653
 6EK  H3   H   HCH2   0   0.225   0.1448  -3.8821   1.6076
 6EK  H4   H   HCH2   0   0.261  -1.0500   2.6598  -2.7216
 6EK  H5   H   HCH2   0   0.271  -2.2996   3.5121  -1.8338
 6EK  H8   H   HCH2   0   0.219   7.7755   2.7714  -0.6317
 6EK  H9   H   HCH2   0   0.233   8.6848   2.4303   0.8273
 6EK  H10  H   HCH2   0   0.241   7.9862   0.3408  -0.3969
 6EK  H11  H   HCH2   0   0.220   7.3819   0.3995   1.2482
 6EK  H12  H   HNH1   0   0.342   5.8847   0.9793  -1.1861
 6EK  H14  H   HCH1   0   0.247   5.0362   1.0169   1.6006
 6EK  H15  H   HCH1   0   0.192   5.2412   3.2883  -0.4001
 6EK  H16  H   HOH1   0   0.476   3.7119   4.0632   0.8327
 6EK  H17  H   HNH1   0   0.409   3.1836  -0.0747   1.5916
 6EK  H18  H   HCH1   0   0.275   1.6320  -0.4953  -0.7913
 6EK  H19  H   HNH1   0   0.400  -0.1273   0.3894  -1.4911
 6EK  H20  H   HCH1   0   0.287  -1.7547   2.1549   0.2055
 6EK  H21  H   HNH1   0   0.395  -3.8607   1.4801   0.1310
 6EK  H22  H   HCH1   0   0.265  -4.9348  -0.0322  -2.0761
 6EK  H23  H   HCH1   0   0.269  -5.6689  -1.9299  -0.7511
 6EK  H24  H   HOH1   0   0.448  -4.2009  -0.7367   1.3332
 6EK  H25  H   HNR5   0   0.427  -3.9507  -2.4478  -2.8960
 6EK  H28  H   HCH2   0   0.262   1.2651  -1.1494   2.1490
 6EK  H29  H   HCH2   0   0.270  -0.0251  -1.4225   1.0083
 6EK  H30  H   HCH1   0   0.236   2.7715  -2.6017   0.7300
 6EK  H31  H   HNH2   0   0.405   2.8204  -7.0914   0.7057
 6EK  H32  H   HNH2   0   0.406   2.1217  -8.0221   1.9694
 6EK  H33  H   HOH1   0   0.456   0.4016  -3.0260  -0.7664
 6EK  H34  H   HNR5   0   0.416   1.5171   3.0050  -1.4658
 6EK  H35  H   HCR5   0   0.246  -1.4889   5.7665  -0.5403
 6EK  O02  O   O      0  -0.584  -6.0260   1.7397   0.2354
 6EK  C08  C   C      0   0.548   0.5164   0.9506   0.3501
 6EK  C06  C   C      0   0.601   3.5931   1.1300   0.0136
 6EK  H6   H   HCH2   0   0.217   6.6938   2.8004   2.2305
 6EK  O03  O   OC    -1  -0.597  -7.2251   0.1573  -0.7897
 6EK  N    N   NH2    0  -0.896   2.9242   5.0930  -0.5090
 6EK  O04  O   O      0  -0.471   0.4276   1.6622   1.3333
 6EK  O07  O   O2     0  -0.477   1.8830  -4.9717   1.2788
 6EK  H7   H   HCH2   0   0.236   6.9034   4.1935   1.1789
 6EK  H37  H   HNH2   0   0.396   3.4644   4.8195  -1.3201
 6EK  H38  H   HNH2   0   0.394   3.1606   6.0460  -0.2673

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
 6EK  O01  C05  single    1.406  0.020  1.406
 6EK  CL   C14  single    1.700  0.020  1.700
 6EK  C05  C04  single    1.532  0.020  1.532
 6EK  C05  C01  single    1.523  0.020  1.523
 6EK  C03  N01  single    1.457  0.020  1.457
 6EK  C03  C02  single    1.526  0.020  1.526
 6EK  C04  N01  single    1.456  0.020  1.456
 6EK  C04  C06  single    1.519  0.020  1.519
 6EK  C01  C02  single    1.527  0.020  1.527
 6EK  C14  N06  aromatic  1.299  0.020  1.299
 6EK  C14  N05  aromatic  1.341  0.020  1.341
 6EK  C    N09  aromatic  1.374  0.020  1.374
 6EK  C    C23  aromatic  1.361  0.020  1.361
 6EK  N02  C06  single    1.338  0.020  1.338
 6EK  N02  C07  single    1.440  0.020  1.440
 6EK  N03  C09  single    1.444  0.020  1.444
 6EK  N03  C08  single    1.345  0.020  1.345
 6EK  O02  C17  deloc     1.244  0.020  1.244
 6EK  C06  O06  double    1.227  0.020  1.227
 6EK  C09  C22  single    1.537  0.020  1.537
 6EK  C09  C10  single    1.527  0.020  1.527
 6EK  N06  C15  aromatic  1.372  0.020  1.372
 6EK  N05  C16  aromatic  1.368  0.020  1.368
 6EK  N09  C24  aromatic  1.305  0.020  1.305
 6EK  C22  C23  single    1.484  0.020  1.484
 6EK  N04  C10  single    1.338  0.020  1.338
 6EK  N04  C11  single    1.442  0.020  1.442
 6EK  C23  N08  aromatic  1.379  0.020  1.379
 6EK  C10  O05  double    1.222  0.020  1.222
 6EK  C18  C07  single    1.530  0.020  1.530
 6EK  C18  C19  single    1.531  0.020  1.531
 6EK  C17  O03  deloc     1.241  0.020  1.241
 6EK  C17  C11  single    1.553  0.020  1.553
 6EK  C07  C08  single    1.527  0.020  1.527
 6EK  C08  O04  double    1.217  0.020  1.217
 6EK  C15  C16  aromatic  1.364  0.020  1.364
 6EK  C16  C12  single    1.496  0.020  1.496
 6EK  C24  N08  aromatic  1.348  0.020  1.348
 6EK  C24  N    single    1.389  0.020  1.389
 6EK  C19  C20  single    1.521  0.020  1.521
 6EK  C19  O    single    1.401  0.020  1.401
 6EK  C11  C12  single    1.544  0.020  1.544
 6EK  C20  O07  single    1.423  0.020  1.423
 6EK  C12  O09  single    1.404  0.020  1.404
 6EK  O07  C21  single    1.337  0.020  1.337
 6EK  O08  C21  double    1.215  0.020  1.215
 6EK  C21  N07  single    1.344  0.020  1.344
 6EK  C15  H1   single    0.930  0.020  1.080
 6EK  C20  H2   single    0.970  0.020  1.090
 6EK  C20  H3   single    0.970  0.020  1.090
 6EK  C22  H4   single    0.970  0.020  1.090
 6EK  C22  H5   single    0.970  0.020  1.090
 6EK  C01  H6   single    0.970  0.020  1.090
 6EK  C01  H7   single    0.970  0.020  1.090
 6EK  C02  H8   single    0.970  0.020  1.090
 6EK  C02  H9   single    0.970  0.020  1.090
 6EK  C03  H10  single    0.970  0.020  1.090
 6EK  C03  H11  single    0.970  0.020  1.090
 6EK  N01  H12  single    0.890  0.020  1.040
 6EK  C04  H14  single    0.970  0.020  1.090
 6EK  C05  H15  single    0.970  0.020  1.090
 6EK  O01  H16  single    0.850  0.020  0.980
 6EK  N02  H17  single    0.860  0.020  1.020
 6EK  C07  H18  single    0.970  0.020  1.090
 6EK  N03  H19  single    0.860  0.020  1.020
 6EK  C09  H20  single    0.970  0.020  1.090
 6EK  N04  H21  single    0.860  0.020  1.020
 6EK  C11  H22  single    0.970  0.020  1.090
 6EK  C12  H23  single    0.970  0.020  1.090
 6EK  O09  H24  single    0.850  0.020  0.980
 6EK  N05  H25  single    0.860  0.020  1.020
 6EK  C18  H28  single    0.970  0.020  1.090
 6EK  C18  H29  single    0.970  0.020  1.090
 6EK  C19  H30  single    0.970  0.020  1.090
 6EK  N07  H31  single    0.860  0.020  1.020
 6EK  N07  H32  single    0.860  0.020  1.020
 6EK  O    H33  single    0.850  0.020  0.980
 6EK  N08  H34  single    0.860  0.020  1.020
 6EK  C    H35  single    0.930  0.020  1.080
 6EK  N    H37  single    0.890  0.020  1.040
 6EK  N    H38  single    0.890  0.020  1.040

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
 6EK  O05  C10  N04  124.57  3.000
 6EK  O05  C10  C09  119.72  3.000
 6EK  N04  C10  C09  115.71  3.000
 6EK  H1   C15  C16  128.26  3.000
 6EK  H1   C15  N06  121.40  3.000
 6EK  C16  C15  N06  110.33  3.000
 6EK  O03  C17  O02  128.08  3.000
 6EK  O03  C17  C11  114.98  3.000
 6EK  O02  C17  C11  116.93  3.000
 6EK  H3   C20  H2   107.84  3.000
 6EK  H3   C20  O07  110.52  3.000
 6EK  H2   C20  O07  110.51  3.000
 6EK  H3   C20  C19  110.40  3.000
 6EK  H2   C20  C19  109.93  3.000
 6EK  O07  C20  C19  107.66  3.000
 6EK  O08  C21  N07  125.14  3.000
 6EK  N07  C21  O07  111.04  3.000
 6EK  O08  C21  O07  123.81  3.000
 6EK  H5   C22  H4   106.73  3.000
 6EK  H5   C22  C23  107.89  3.000
 6EK  H4   C22  C23  111.00  3.000
 6EK  H5   C22  C09  108.45  3.000
 6EK  H4   C22  C09  108.80  3.000
 6EK  C23  C22  C09  113.70  3.000
 6EK  N    C24  N09  125.71  3.000
 6EK  N    C24  N08  122.10  3.000
 6EK  N09  C24  N08  112.15  3.000
 6EK  H7   C01  H6   106.84  3.000
 6EK  H7   C01  C05  109.73  3.000
 6EK  H6   C01  C05  109.11  3.000
 6EK  H7   C01  C02  110.58  3.000
 6EK  H6   C01  C02  109.69  3.000
 6EK  C05  C01  C02  110.80  3.000
 6EK  H9   C02  H8   106.46  3.000
 6EK  H9   C02  C03  109.89  3.000
 6EK  H8   C02  C03  109.27  3.000
 6EK  H9   C02  C01  110.44  3.000
 6EK  H8   C02  C01  109.69  3.000
 6EK  C03  C02  C01  110.98  3.000
 6EK  H11  C03  H10  106.63  3.000
 6EK  H11  C03  N01  107.93  3.000
 6EK  H10  C03  N01  108.25  3.000
 6EK  H11  C03  C02  109.50  3.000
 6EK  H10  C03  C02  110.56  3.000
 6EK  N01  C03  C02  113.71  3.000
 6EK  H12  N01  C04  108.98  3.000
 6EK  H12  N01  C03  109.07  3.000
 6EK  C04  N01  C03  111.25  3.000
 6EK  H14  C04  C06  109.33  3.000
 6EK  H14  C04  C05  107.68  3.000
 6EK  C06  C04  C05  111.26  3.000
 6EK  H14  C04  N01  107.18  3.000
 6EK  C06  C04  N01  108.00  3.000
 6EK  C05  C04  N01  113.26  3.000
 6EK  H15  C05  O01  110.99  3.000
 6EK  H15  C05  C04  107.45  3.000
 6EK  O01  C05  C04  110.35  3.000
 6EK  H15  C05  C01  108.04  3.000
 6EK  C04  C05  C01  109.00  3.000
 6EK  O01  C05  C01  110.91  3.000
 6EK  H16  O01  C05  107.81  3.000
 6EK  H17  N02  C07  118.71  3.000
 6EK  H17  N02  C06  118.94  3.000
 6EK  C07  N02  C06  122.32  3.000
 6EK  H18  C07  C18  108.63  3.000
 6EK  H18  C07  C08  109.43  3.000
 6EK  C18  C07  C08  108.29  3.000
 6EK  H18  C07  N02  108.80  3.000
 6EK  C08  C07  N02  111.54  3.000
 6EK  C18  C07  N02  110.11  3.000
 6EK  H19  N03  C09  116.09  3.000
 6EK  H19  N03  C08  118.40  3.000
 6EK  C09  N03  C08  125.28  3.000
 6EK  H20  C09  N03  108.26  3.000
 6EK  H20  C09  C22  109.24  3.000
 6EK  N03  C09  C22  112.09  3.000
 6EK  H20  C09  C10  111.18  3.000
 6EK  C22  C09  C10  109.40  3.000
 6EK  N03  C09  C10  106.67  3.000
 6EK  H21  N04  C11  115.31  3.000
 6EK  H21  N04  C10  119.22  3.000
 6EK  C11  N04  C10  124.21  3.000
 6EK  H22  C11  C12  108.68  3.000
 6EK  H22  C11  N04  109.51  3.000
 6EK  C12  C11  N04  110.93  3.000
 6EK  H22  C11  C17  108.66  3.000
 6EK  C12  C11  C17  108.71  3.000
 6EK  N04  C11  C17  110.30  3.000
 6EK  H23  C12  C16  109.88  3.000
 6EK  H23  C12  O09  106.88  3.000
 6EK  C16  C12  O09  109.96  3.000
 6EK  H23  C12  C11  107.07  3.000
 6EK  O09  C12  C11  111.09  3.000
 6EK  C16  C12  C11  111.81  3.000
 6EK  H24  O09  C12  108.71  3.000
 6EK  H25  N05  C16  126.70  3.000
 6EK  H25  N05  C14  125.98  3.000
 6EK  C16  N05  C14  107.18  3.000
 6EK  CL   C14  N06  125.37  3.000
 6EK  N06  C14  N05  112.52  3.000
 6EK  CL   C14  N05  122.11  3.000
 6EK  C14  N06  C15  104.91  3.000
 6EK  N05  C16  C12  123.99  3.000
 6EK  C12  C16  C15  130.77  3.000
 6EK  N05  C16  C15  105.04  3.000
 6EK  H29  C18  H28  105.81  3.000
 6EK  H29  C18  C19  108.77  3.000
 6EK  H28  C18  C19  110.55  3.000
 6EK  H29  C18  C07  109.03  3.000
 6EK  H28  C18  C07  109.43  3.000
 6EK  C19  C18  C07  113.00  3.000
 6EK  H30  C19  O    106.61  3.000
 6EK  H30  C19  C18  108.80  3.000
 6EK  O    C19  C18  112.12  3.000
 6EK  H30  C19  C20  108.07  3.000
 6EK  O    C19  C20  112.36  3.000
 6EK  C18  C19  C20  108.73  3.000
 6EK  H32  N07  H31  117.41  3.000
 6EK  H32  N07  C21  118.81  3.000
 6EK  H31  N07  C21  121.41  3.000
 6EK  H33  O    C19  108.92  3.000
 6EK  C    C23  N08  104.60  3.000
 6EK  N08  C23  C22  124.46  3.000
 6EK  C    C23  C22  130.93  3.000
 6EK  H34  N08  C23  127.06  3.000
 6EK  H34  N08  C24  125.25  3.000
 6EK  C23  N08  C24  107.36  3.000
 6EK  H35  C    N09  121.72  3.000
 6EK  H35  C    C23  127.28  3.000
 6EK  N09  C    C23  110.99  3.000
 6EK  C    N09  C24  104.90  3.000
 6EK  O04  C08  N03  124.70  3.000
 6EK  O04  C08  C07  122.11  3.000
 6EK  N03  C08  C07  113.10  3.000
 6EK  O06  C06  N02  122.42  3.000
 6EK  O06  C06  C04  121.68  3.000
 6EK  N02  C06  C04  115.85  3.000
 6EK  H38  N    H37  108.74  3.000
 6EK  H38  N    C24  110.64  3.000
 6EK  H37  N    C24  112.89  3.000
 6EK  C21  O07  C20  117.31  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
 6EK  CONST_01  N05  C14  N06  C15     0.00   0.0  0
 6EK  CONST_02  C14  N05  C16  C15     0.00   0.0  0
 6EK  CONST_03  C23  C    N09  C24     0.00   0.0  0
 6EK  CONST_04  C    C23  N08  C24     0.00   0.0  0
 6EK  CONST_05  N06  C15  C16  N05     0.00   0.0  0
 6EK  CONST_06  C16  C15  N06  C14     0.00   0.0  0
 6EK  CONST_07  C16  N05  C14  N06     0.00   0.0  0
 6EK  CONST_08  N09  C24  N08  C23     0.00   0.0  0
 6EK  CONST_09  N09  C    C23  N08     0.00   0.0  0
 6EK  CONST_10  C    N09  C24  N08     0.00   0.0  0
 6EK  CONST_11  CL   C14  N06  C15   180.00   0.0  0
 6EK  CONST_12  N09  C    C23  C22   180.00   0.0  0
 6EK  CONST_13  C24  N08  C23  C22   180.00   0.0  0
 6EK  CONST_14  C14  N05  C16  C12   180.00   0.0  0
 6EK  CONST_15  N06  C15  C16  C12   180.00   0.0  0
 6EK  CONST_16  CL   C14  N05  C16   180.00   0.0  0
 6EK  CONST_17  N    C24  N08  C23   180.00   0.0  0
 6EK  CONST_18  N    C24  N09  C     180.00   0.0  0
 6EK  CONST_19  H25  N05  C16  C15   180.00   0.0  0
 6EK  CONST_20  H35  C    N09  C24   180.00   0.0  0
 6EK  CONST_21  H1   C15  C16  N05   180.00   0.0  0
 6EK  CONST_22  H34  N08  C23  C     180.00   0.0  0
 6EK  CONST_24  H38  N    C24  N08   180.00   0.0  0
 6EK  CONST_25  C07  N02  C06  C04   180.00   0.0  0
 6EK  CONST_26  H17  N02  C06  C04     0.00   0.0  0
 6EK  CONST_27  O06  C06  N02  C07     0.00   0.0  0
 6EK  CONST_28  C09  N03  C08  C07   180.00   0.0  0
 6EK  CONST_29  O04  C08  N03  C09     0.00   0.0  0
 6EK  CONST_30  C11  N04  C10  C09   180.00   0.0  0
 6EK  CONST_31  O05  C10  N04  C11     0.00   0.0  0
 6EK  CONST_32  H19  N03  C08  C07     0.00   0.0  0
 6EK  CONST_33  H21  N04  C10  C09     0.00   0.0  0
 6EK  Var_01    N01  C03  C02  C01    52.45  30.0  1
 6EK  Var_02    C04  N01  C03  C02   -53.86  30.0  1
 6EK  Var_03    C05  C01  C02  C03   -52.76  30.0  1
 6EK  Var_04    C    C23  C22  C09  -107.04  30.0  2
 6EK  Var_05    O08  C21  O07  C20     0.05  30.0  3
 6EK  Var_06    C19  C20  O07  C21  -179.65  30.0  1
 6EK  Var_07    H31  N07  C21  O07   -10.37  30.0  2

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
 6EK  chir_01  C04  C05  N01  C06  positiv
 6EK  chir_02  C05  O01  C04  C01  positiv
 6EK  chir_03  C07  N02  C18  C08  negativ
 6EK  chir_04  C09  N03  C10  C22  positiv
 6EK  chir_05  C11  N04  C17  C12  positiv
 6EK  chir_06  C12  O09  C16  C11  positiv
 6EK  chir_07  C19  O    C18  C20  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
 6EK  plan-1  C15  0.020
 6EK  plan-1  C12  0.020
 6EK  plan-1  N05  0.020
 6EK  plan-1  C14  0.020
 6EK  plan-1  N06  0.020
 6EK  plan-1  C16  0.020
 6EK  plan-1  CL   0.020
 6EK  plan-1  H1   0.020
 6EK  plan-1  H25  0.020
 6EK  plan-2  C17  0.020
 6EK  plan-2  C11  0.020
 6EK  plan-2  O02  0.020
 6EK  plan-2  O03  0.020
 6EK  plan-3  C21  0.020
 6EK  plan-3  N07  0.020
 6EK  plan-3  O08  0.020
 6EK  plan-3  O07  0.020
 6EK  plan-4  C22  0.020
 6EK  plan-4  C24  0.020
 6EK  plan-4  C23  0.020
 6EK  plan-4  N08  0.020
 6EK  plan-4  C    0.020
 6EK  plan-4  N09  0.020
 6EK  plan-4  H34  0.020
 6EK  plan-4  H35  0.020
 6EK  plan-4  N    0.020
 6EK  plan-5  C10  0.020
 6EK  plan-5  C09  0.020
 6EK  plan-5  N04  0.020
 6EK  plan-5  C11  0.020
 6EK  plan-5  O05  0.020
 6EK  plan-5  H21  0.020
 6EK  plan-6  C07  0.020
 6EK  plan-6  N03  0.020
 6EK  plan-6  C09  0.020
 6EK  plan-6  H19  0.020
 6EK  plan-6  C08  0.020
 6EK  plan-6  O04  0.020
 6EK  plan-7  C04  0.020
 6EK  plan-7  N02  0.020
 6EK  plan-7  C07  0.020
 6EK  plan-7  O06  0.020
 6EK  plan-7  H17  0.020
 6EK  plan-7  C06  0.020
 6EK  plan-8  C24  0.020
 6EK  plan-8  N    0.020
 6EK  plan-8  H37  0.020
 6EK  plan-8  H38  0.020

