# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 12 05:54:42 2022
#   Inital geometry file: a 188 line input string
#   Ligand name: 4-[[[5-[5-chloranyl-2,4-bis(oxidanyl)phenyl]-4-[4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-1,2-oxazol-3-yl]carbonylamino]methyl]cyclohexane-1-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[S](=O)(=O)N1CCC(CC1)Oc2ccc(cc2)c3c(onc3C(=O)NC[C@H]4CC[C@H](CC4)C(O)=O)c5cc(Cl)c(O)cc5O
#
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
 EH3  EH3  '4-[[[5-[5-chloranyl-2,4-bis(oxidanyl)phenyl]-4-[4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-1,2-oxazol-3-yl]carbonylamino]methyl]cyclohexane-1-carboxylic acid'  ligand  77  44  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_EH3
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
 EH3  N1   N   N      0  -0.154   5.0311  -16.4044  -33.2022
 EH3  N3   N   NH1    0  -0.624   4.2995  -15.6257  -35.8408
 EH3  C4   C   CR6    0  -0.161   3.0524  -21.0647  -30.2166
 EH3  C5   C   CR16   0  -0.229   3.2710  -20.1336  -31.2062
 EH3  C6   C   CR6    0  -0.180   4.3590  -19.2615  -31.1577
 EH3  C7   C   CR5    0   0.482   4.5791  -18.3527  -32.2741
 EH3  C8   C   CR5    0  -0.139   4.4254  -18.5320  -33.6180
 EH3  C10  C   CR6    0   0.003   3.9909  -19.7528  -34.3019
 EH3  C13  C   CR6    0   0.337   2.9921  -22.1301  -35.3714
 EH3  C15  C   CR16   0  -0.288   4.6509  -20.9595  -34.0864
 EH3  C17  C   CH2    0  -0.518   1.4548  -24.3185  -33.8871
 EH3  C20  C   CH2    0  -0.485   0.6061  -24.7338  -36.2045
 EH3  C21  C   CH3    0  -0.808  -2.3443  -22.9022  -35.0226
 EH3  C24  C   CH1    0  -0.224   2.7930  -15.1756  -37.7814
 EH3  C26  C   CH2    0  -0.399   1.0226  -16.7003  -38.7474
 EH3  C28  C   CH2    0  -0.430   0.3208  -14.8686  -37.1954
 EH3  C1   C   CR6    0   0.390   5.2296  -19.3403  -30.0625
 EH3  C2   C   CR16   0  -0.518   5.0000  -20.2747  -29.0584
 EH3  C3   C   CR6    0   0.447   3.9209  -21.1480  -29.1240
 EH3  O1   O   OH1    0  -0.609   6.2778  -18.5103  -30.0340
 EH3  O2   O   OH1    0  -0.601   3.6678  -22.0684  -28.1929
 EH3  C9   C   CR5    0   0.119   4.7162  -17.2473  -34.1421
 EH3  O3   O   O      0  -0.330   4.9456  -17.0876  -32.0373
 EH3  C11  C   CR16   0  -0.292   2.8493  -19.7467  -35.1006
 EH3  C12  C   CR16   0  -0.316   2.3523  -20.9226  -35.6358
 EH3  C14  C   CR16   0  -0.316   4.1537  -22.1430  -34.6095
 EH3  O4   O   O2     0  -0.506   2.4959  -23.3020  -35.8549
 EH3  C16  C   CH1    0   0.068   1.2607  -23.7182  -35.2707
 EH3  C18  C   CH2    0  -0.277   0.0904  -24.5620  -33.2420
 EH3  N2   N   N      0  -0.588  -0.8643  -25.0896  -34.2275
 EH3  C19  C   CH2    0  -0.329  -0.2785  -25.7028  -35.4139
 EH3  S1   S   S      0   1.345  -2.3951  -24.5047  -34.2434
 EH3  O5   O   OS     0  -0.663  -3.1983  -25.3750  -35.0901
 EH3  O6   O   OS     0  -0.664  -2.7857  -24.3065  -32.8546
 EH3  O7   O   O      0  -0.467   5.1686  -17.6518  -36.4094
 EH3  C23  C   CH2    0  -0.310   4.1914  -15.0604  -37.1713
 EH3  C25  C   CH2    0  -0.450   2.3077  -16.6145  -37.9122
 EH3  C27  C   CH1    0  -0.389   0.1186  -15.4699  -38.5832
 EH3  C29  C   CH2    0  -0.422   1.7507  -14.3410  -37.0168
 EH3  C30  C   C      0   0.421  -1.3649  -15.7400  -38.9337
 EH3  O8   O   OC    -1  -0.601  -1.6154  -16.7486  -39.6249
 EH3  O9   O   O      0  -0.611  -2.1982  -14.9033  -38.5264
 EH3  H1   H   HNH1   0   0.408   3.9562  -15.0764  -35.0685
 EH3  H2   H   HCR6   0   0.293   2.5807  -20.0785  -32.0368
 EH3  H3   H   HCR6   0   0.256   5.5474  -20.9815  -33.4795
 EH3  H4   H   HCH2   0   0.249   2.0321  -25.2444  -33.9572
 EH3  H5   H   HCH2   0   0.263   2.0160  -23.6438  -33.2372
 EH3  H6   H   HCH2   0   0.256   1.3800  -25.3140  -36.7122
 EH3  H7   H   HCH2   0   0.253   0.0324  -24.2184  -36.9770
 EH3  H8   H   HCH3   0   0.288  -1.6810  -22.2435  -34.4658
 EH3  H9   H   HCH3   0   0.289  -1.9939  -23.0102  -36.0471
 EH3  H10  H   HCH3   0   0.305  -3.3532  -22.4920  -35.0198
 EH3  H11  H   HCH1   0   0.227   2.8890  -14.7640  -38.7935
 EH3  H14  H   HCH2   0   0.222  -0.3951  -14.0666  -37.0202
 EH3  H15  H   HCH2   0   0.203   0.1126  -15.6354  -36.4407
 EH3  H16  H   HCR6   0   0.299   5.6800  -20.3353  -28.2141
 EH3  H17  H   HOH1   0   0.485   6.8300  -18.6746  -29.2599
 EH3  H18  H   HOH1   0   0.487   4.3269  -22.0425  -27.4879
 EH3  H19  H   HCR6   0   0.262   2.3217  -18.8181  -35.2808
 EH3  H20  H   HCR6   0   0.272   1.4584  -20.9012  -36.2473
 EH3  H21  H   HCR6   0   0.265   4.6608  -23.0803  -34.4185
 EH3  H22  H   HCH1   0   0.233   0.6057  -22.8426  -35.1757
 EH3  H23  H   HCH2   0   0.257  -0.2753  -23.6185  -32.8336
 EH3  H24  H   HCH2   0   0.261   0.1843  -25.2573  -32.4060
 EH3  H25  H   HCH2   0   0.283  -1.0649  -26.1175  -36.0396
 EH3  H26  H   HCH2   0   0.266   0.3117  -26.5542  -35.0698
 EH3  H27  H   HCH2   0   0.252   4.9215  -15.5530  -37.8132
 EH3  H28  H   HCH2   0   0.254   4.4803  -14.0092  -37.1075
 EH3  H29  H   HCH2   0   0.219   2.1260  -17.0180  -36.9104
 EH3  H30  H   HCH2   0   0.221   3.0827  -17.2435  -38.3555
 EH3  H31  H   HCH1   0   0.215   0.4486  -14.7079  -39.3062
 EH3  H32  H   HCH2   0   0.211   1.9859  -14.3219  -35.9484
 EH3  H33  H   HCH2   0   0.218   1.8108  -13.3029  -37.3557
 EH3  C22  C   C      0   0.511   4.7501  -16.8576  -35.5832
 EH3  H12  H   HCH2   0   0.207   0.4765  -17.6021  -38.4639
 EH3  CL1  CL  CL     0  -0.105   1.7045  -22.1446  -30.3151
 EH3  H13  H   HCH2   0   0.205   1.2826  -16.8262  -39.8012

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
 EH3  O9   C30  deloc     1.249  0.020  1.249
 EH3  C30  O8   deloc     1.248  0.020  1.248
 EH3  C30  C27  single    1.548  0.020  1.548
 EH3  C27  C26  single    1.536  0.020  1.536
 EH3  C27  C28  single    1.526  0.020  1.526
 EH3  C26  C25  single    1.535  0.020  1.535
 EH3  C24  C23  single    1.530  0.020  1.530
 EH3  C24  C29  single    1.539  0.020  1.539
 EH3  C24  C25  single    1.524  0.020  1.524
 EH3  C28  C29  single    1.535  0.020  1.535
 EH3  C23  N3   single    1.450  0.020  1.450
 EH3  C20  C19  single    1.532  0.020  1.532
 EH3  C20  C16  single    1.527  0.020  1.527
 EH3  O7   C22  double    1.220  0.020  1.220
 EH3  C19  N2   single    1.458  0.020  1.458
 EH3  N3   C22  single    1.337  0.020  1.337
 EH3  O4   C16  single    1.428  0.020  1.428
 EH3  O4   C13  single    1.361  0.020  1.361
 EH3  C22  C9   single    1.493  0.020  1.493
 EH3  O5   S1   double    1.456  0.020  1.456
 EH3  C16  C17  single    1.521  0.020  1.521
 EH3  C12  C13  aromatic  1.392  0.020  1.392
 EH3  C12  C11  aromatic  1.384  0.020  1.384
 EH3  C13  C14  aromatic  1.389  0.020  1.389
 EH3  N2   S1   single    1.639  0.020  1.639
 EH3  N2   C18  single    1.470  0.020  1.470
 EH3  C11  C10  aromatic  1.393  0.020  1.393
 EH3  C21  S1   single    1.783  0.020  1.783
 EH3  S1   O6   double    1.456  0.020  1.456
 EH3  C14  C15  aromatic  1.386  0.020  1.386
 EH3  C9   C8   aromatic  1.418  0.020  1.418
 EH3  C9   N1   aromatic  1.301  0.020  1.301
 EH3  C10  C15  aromatic  1.392  0.020  1.392
 EH3  C10  C8   single    1.465  0.020  1.465
 EH3  C17  C18  single    1.529  0.020  1.529
 EH3  C8   C7   aromatic  1.365  0.020  1.365
 EH3  N1   O3   aromatic  1.353  0.020  1.353
 EH3  C7   O3   aromatic  1.338  0.020  1.338
 EH3  C7   C6   single    1.456  0.020  1.456
 EH3  C6   C5   aromatic  1.395  0.020  1.395
 EH3  C6   C1   aromatic  1.401  0.020  1.401
 EH3  C5   C4   aromatic  1.376  0.020  1.376
 EH3  C1   O1   single    1.337  0.020  1.337
 EH3  C1   C2   aromatic  1.391  0.020  1.391
 EH3  CL1  C4   single    1.730  0.020  1.730
 EH3  C4   C3   aromatic  1.398  0.020  1.398
 EH3  C2   C3   aromatic  1.390  0.020  1.390
 EH3  C3   O2   single    1.334  0.020  1.334
 EH3  N3   H1   single    0.860  0.020  1.020
 EH3  C5   H2   single    0.930  0.020  1.080
 EH3  C15  H3   single    0.930  0.020  1.080
 EH3  C17  H4   single    0.970  0.020  1.090
 EH3  C17  H5   single    0.970  0.020  1.090
 EH3  C20  H6   single    0.970  0.020  1.090
 EH3  C20  H7   single    0.970  0.020  1.090
 EH3  C21  H8   single    0.970  0.020  1.090
 EH3  C21  H9   single    0.970  0.020  1.090
 EH3  C21  H10  single    0.970  0.020  1.090
 EH3  C24  H11  single    0.970  0.020  1.090
 EH3  C26  H12  single    0.970  0.020  1.090
 EH3  C26  H13  single    0.970  0.020  1.090
 EH3  C28  H14  single    0.970  0.020  1.090
 EH3  C28  H15  single    0.970  0.020  1.090
 EH3  C2   H16  single    0.930  0.020  1.080
 EH3  O1   H17  single    0.850  0.020  0.980
 EH3  O2   H18  single    0.850  0.020  0.980
 EH3  C11  H19  single    0.930  0.020  1.080
 EH3  C12  H20  single    0.930  0.020  1.080
 EH3  C14  H21  single    0.930  0.020  1.080
 EH3  C16  H22  single    0.970  0.020  1.090
 EH3  C18  H23  single    0.970  0.020  1.090
 EH3  C18  H24  single    0.970  0.020  1.090
 EH3  C19  H25  single    0.970  0.020  1.090
 EH3  C19  H26  single    0.970  0.020  1.090
 EH3  C23  H27  single    0.970  0.020  1.090
 EH3  C23  H28  single    0.970  0.020  1.090
 EH3  C25  H29  single    0.970  0.020  1.090
 EH3  C25  H30  single    0.970  0.020  1.090
 EH3  C27  H31  single    0.970  0.020  1.090
 EH3  C29  H32  single    0.970  0.020  1.090
 EH3  C29  H33  single    0.970  0.020  1.090

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
 EH3  O3   N1   C9   106.23  3.000
 EH3  H1   N3   C23  117.73  3.000
 EH3  H1   N3   C22  117.99  3.000
 EH3  C23  N3   C22  124.15  3.000
 EH3  CL1  C4   C3   119.43  3.000
 EH3  C3   C4   C5   120.23  3.000
 EH3  CL1  C4   C5   120.35  3.000
 EH3  H2   C5   C6   119.52  3.000
 EH3  H2   C5   C4   119.03  3.000
 EH3  C6   C5   C4   121.45  3.000
 EH3  C1   C6   C7   122.70  3.000
 EH3  C1   C6   C5   118.46  3.000
 EH3  C7   C6   C5   118.77  3.000
 EH3  O3   C7   C8   109.23  3.000
 EH3  O3   C7   C6   119.72  3.000
 EH3  C8   C7   C6   130.99  3.000
 EH3  C9   C8   C10  130.04  3.000
 EH3  C10  C8   C7   127.06  3.000
 EH3  C9   C8   C7   102.82  3.000
 EH3  C11  C10  C15  118.75  3.000
 EH3  C15  C10  C8   120.62  3.000
 EH3  C11  C10  C8   120.45  3.000
 EH3  O4   C13  C14  119.44  3.000
 EH3  C14  C13  C12  119.77  3.000
 EH3  O4   C13  C12  120.79  3.000
 EH3  H3   C15  C14  119.42  3.000
 EH3  H3   C15  C10  119.79  3.000
 EH3  C14  C15  C10  120.77  3.000
 EH3  H5   C17  H4   106.86  3.000
 EH3  H5   C17  C18  107.81  3.000
 EH3  H4   C17  C18  111.31  3.000
 EH3  H5   C17  C16  111.30  3.000
 EH3  H4   C17  C16  110.08  3.000
 EH3  C18  C17  C16  109.45  3.000
 EH3  H7   C20  H6   107.11  3.000
 EH3  H7   C20  C19  111.12  3.000
 EH3  H6   C20  C19  108.24  3.000
 EH3  H7   C20  C16  110.12  3.000
 EH3  H6   C20  C16  109.50  3.000
 EH3  C19  C20  C16  110.65  3.000
 EH3  H10  C21  H9   109.76  3.000
 EH3  H10  C21  H8   109.59  3.000
 EH3  H9   C21  H8   110.22  3.000
 EH3  H10  C21  S1   108.12  3.000
 EH3  H9   C21  S1   109.36  3.000
 EH3  H8   C21  S1   109.75  3.000
 EH3  H11  C24  C29  108.32  3.000
 EH3  H11  C24  C25  107.64  3.000
 EH3  C29  C24  C25  109.82  3.000
 EH3  H11  C24  C23  105.05  3.000
 EH3  C25  C24  C23  113.35  3.000
 EH3  C29  C24  C23  112.34  3.000
 EH3  H13  C26  H12  105.92  3.000
 EH3  H13  C26  C27  109.60  3.000
 EH3  H12  C26  C27  109.86  3.000
 EH3  H13  C26  C25  109.39  3.000
 EH3  H12  C26  C25  108.88  3.000
 EH3  C27  C26  C25  112.95  3.000
 EH3  H15  C28  H14  106.23  3.000
 EH3  H15  C28  C29  109.72  3.000
 EH3  H14  C28  C29  109.91  3.000
 EH3  H15  C28  C27  109.00  3.000
 EH3  H14  C28  C27  110.44  3.000
 EH3  C29  C28  C27  111.40  3.000
 EH3  O1   C1   C2   122.07  3.000
 EH3  C2   C1   C6   119.97  3.000
 EH3  O1   C1   C6   117.95  3.000
 EH3  H16  C2   C3   119.20  3.000
 EH3  H16  C2   C1   119.71  3.000
 EH3  C3   C2   C1   121.08  3.000
 EH3  O2   C3   C2   123.25  3.000
 EH3  O2   C3   C4   117.95  3.000
 EH3  C2   C3   C4   118.80  3.000
 EH3  H17  O1   C1   111.10  3.000
 EH3  H18  O2   C3   111.20  3.000
 EH3  C22  C9   C8   126.72  3.000
 EH3  C8   C9   N1   111.69  3.000
 EH3  C22  C9   N1   121.51  3.000
 EH3  C7   O3   N1   110.02  3.000
 EH3  H19  C11  C12  119.28  3.000
 EH3  H19  C11  C10  119.89  3.000
 EH3  C12  C11  C10  120.80  3.000
 EH3  H20  C12  C11  119.85  3.000
 EH3  H20  C12  C13  120.24  3.000
 EH3  C11  C12  C13  119.90  3.000
 EH3  H21  C14  C15  120.30  3.000
 EH3  H21  C14  C13  119.76  3.000
 EH3  C15  C14  C13  119.94  3.000
 EH3  C16  O4   C13  114.88  3.000
 EH3  H22  C16  O4   108.60  3.000
 EH3  H22  C16  C20  109.13  3.000
 EH3  O4   C16  C20  108.32  3.000
 EH3  H22  C16  C17  108.20  3.000
 EH3  O4   C16  C17  112.13  3.000
 EH3  C20  C16  C17  110.40  3.000
 EH3  H24  C18  H23  107.04  3.000
 EH3  H24  C18  N2   109.92  3.000
 EH3  H23  C18  N2   110.09  3.000
 EH3  H24  C18  C17  110.37  3.000
 EH3  H23  C18  C17  108.62  3.000
 EH3  N2   C18  C17  110.72  3.000
 EH3  S1   N2   C19  121.16  3.000
 EH3  S1   N2   C18  119.02  3.000
 EH3  C19  N2   C18  115.81  3.000
 EH3  H26  C19  H25  105.96  3.000
 EH3  H26  C19  N2   106.78  3.000
 EH3  H25  C19  N2   109.76  3.000
 EH3  H26  C19  C20  110.11  3.000
 EH3  H25  C19  C20  111.23  3.000
 EH3  N2   C19  C20  112.70  3.000
 EH3  O6   S1   O5   119.21  3.000
 EH3  O6   S1   N2   106.85  3.000
 EH3  O5   S1   N2   107.92  3.000
 EH3  O6   S1   C21  107.59  3.000
 EH3  N2   S1   C21  107.37  3.000
 EH3  O5   S1   C21  107.39  3.000
 EH3  H28  C23  H27  106.99  3.000
 EH3  H28  C23  C24  109.73  3.000
 EH3  H27  C23  C24  110.09  3.000
 EH3  H28  C23  N3   107.58  3.000
 EH3  H27  C23  N3   108.32  3.000
 EH3  C24  C23  N3   113.88  3.000
 EH3  H30  C25  H29  106.07  3.000
 EH3  H30  C25  C26  109.94  3.000
 EH3  H29  C25  C26  109.77  3.000
 EH3  H30  C25  C24  110.64  3.000
 EH3  H29  C25  C24  108.79  3.000
 EH3  C26  C25  C24  111.47  3.000
 EH3  H31  C27  C30  105.03  3.000
 EH3  H31  C27  C28  106.55  3.000
 EH3  C30  C27  C28  113.68  3.000
 EH3  H31  C27  C26  107.94  3.000
 EH3  C28  C27  C26  109.57  3.000
 EH3  C30  C27  C26  113.58  3.000
 EH3  H33  C29  H32  105.91  3.000
 EH3  H33  C29  C28  109.97  3.000
 EH3  H32  C29  C28  108.66  3.000
 EH3  H33  C29  C24  108.88  3.000
 EH3  H32  C29  C24  110.43  3.000
 EH3  C28  C29  C24  112.76  3.000
 EH3  O9   C30  O8   126.01  3.000
 EH3  O8   C30  C27  117.31  3.000
 EH3  O9   C30  C27  116.65  3.000
 EH3  O7   C22  C9   119.44  3.000
 EH3  C9   C22  N3   114.76  3.000
 EH3  O7   C22  N3   125.81  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
 EH3  CONST_01  C10  C8   C9   N1   180.00   0.0  0
 EH3  CONST_02  C7   C8   C9   N1     0.00   0.0  0
 EH3  CONST_03  C8   C7   O3   N1     0.00   0.0  0
 EH3  CONST_04  C6   C7   O3   N1   180.00   0.0  0
 EH3  CONST_05  C7   C6   C5   C4   180.00   0.0  0
 EH3  CONST_06  C1   C6   C5   C4     0.00   0.0  0
 EH3  CONST_07  C1   C2   C3   C4     0.00   0.0  0
 EH3  CONST_10  C2   C1   C6   C5     0.00   0.0  0
 EH3  CONST_11  C2   C3   C4   C5     0.00   0.0  0
 EH3  CONST_12  C9   C8   C7   C6   180.00   0.0  0
 EH3  CONST_13  C10  C8   C7   C6     0.00   0.0  0
 EH3  CONST_14  C3   C4   C5   C6     0.00   0.0  0
 EH3  CONST_15  C3   C2   C1   C6     0.00   0.0  0
 EH3  CONST_18  C9   N1   O3   C7     0.00   0.0  0
 EH3  CONST_19  C2   C1   C6   C7   180.00   0.0  0
 EH3  CONST_20  O3   N1   C9   C8     0.00   0.0  0
 EH3  CONST_21  C12  C11  C10  C8   180.00   0.0  0
 EH3  CONST_22  C14  C15  C10  C8   180.00   0.0  0
 EH3  CONST_24  C13  C12  C11  C10    0.00   0.0  0
 EH3  CONST_25  C13  C14  C15  C10    0.00   0.0  0
 EH3  CONST_26  O3   C7   C8   C10  180.00   0.0  0
 EH3  CONST_27  C12  C13  C14  C15    0.00   0.0  0
 EH3  CONST_28  C12  C11  C10  C15    0.00   0.0  0
 EH3  CONST_32  O3   C7   C8   C9     0.00   0.0  0
 EH3  CONST_33  C14  C13  C12  C11    0.00   0.0  0
 EH3  CONST_34  C14  C15  C10  C11    0.00   0.0  0
 EH3  CONST_35  O1   C1   C6   C5   180.00   0.0  0
 EH3  CONST_36  O2   C3   C4   C5   180.00   0.0  0
 EH3  CONST_37  CL1  C4   C5   C6   180.00   0.0  0
 EH3  CONST_38  C22  C9   C8   C7   180.00   0.0  0
 EH3  CONST_39  O1   C1   C6   C7     0.00   0.0  0
 EH3  CONST_40  C22  C9   C8   C10    0.00   0.0  0
 EH3  CONST_41  O4   C13  C14  C15  180.00   0.0  0
 EH3  CONST_42  O3   N1   C9   C22  180.00   0.0  0
 EH3  CONST_43  O2   C3   C2   C1   180.00   0.0  0
 EH3  CONST_44  CL1  C4   C3   C2   180.00   0.0  0
 EH3  CONST_45  O1   C1   C2   C3   180.00   0.0  0
 EH3  CONST_46  O4   C13  C12  C11  180.00   0.0  0
 EH3  CONST_47  H16  C2   C3   C4   180.00   0.0  0
 EH3  CONST_48  H2   C5   C6   C7     0.00   0.0  0
 EH3  CONST_49  H19  C11  C10  C8     0.00   0.0  0
 EH3  CONST_50  H3   C15  C10  C8     0.00   0.0  0
 EH3  CONST_51  H20  C12  C11  C10  180.00   0.0  0
 EH3  CONST_52  H21  C14  C15  C10  180.00   0.0  0
 EH3  CONST_53  C23  N3   C22  C9   180.00   0.0  0
 EH3  CONST_54  H1   N3   C22  C9     0.00   0.0  0
 EH3  CONST_55  C23  N3   C22  O7     0.00   0.0  0
 EH3  Var_01    C19  N2   C18  C17   20.45  30.0  1
 EH3  Var_02    C18  N2   C19  C20  -59.29  30.0  1
 EH3  Var_03    C27  C28  C29  C24  -33.37  30.0  1
 EH3  Var_04    C27  C26  C25  C24  -32.73  30.0  1
 EH3  Var_05    N2   C19  C20  C16   30.87  30.0  1
 EH3  Var_06    N2   C18  C17  C16   40.66  30.0  1
 EH3  Var_07    O7   C22  C9   N1   140.27  30.0  2
 EH3  Var_08    C24  C23  N3   C22   96.70  30.0  1
 EH3  Var_09    H8   C21  S1   N2   -59.26  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
 EH3  chir_01  C24  C23  C29  C25  positiv
 EH3  chir_02  C16  C20  O4   C17  positiv
 EH3  chir_03  C27  C28  C26  C30  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
 EH3  plan-1  N1   0.020
 EH3  plan-1  C6   0.020
 EH3  plan-1  C7   0.020
 EH3  plan-1  C8   0.020
 EH3  plan-1  C10  0.020
 EH3  plan-1  C9   0.020
 EH3  plan-1  O3   0.020
 EH3  plan-1  C22  0.020
 EH3  plan-2  C4   0.020
 EH3  plan-2  C5   0.020
 EH3  plan-2  C6   0.020
 EH3  plan-2  C7   0.020
 EH3  plan-2  C1   0.020
 EH3  plan-2  C2   0.020
 EH3  plan-2  C3   0.020
 EH3  plan-2  O1   0.020
 EH3  plan-2  O2   0.020
 EH3  plan-2  H2   0.020
 EH3  plan-2  H16  0.020
 EH3  plan-2  CL1  0.020
 EH3  plan-3  C8   0.020
 EH3  plan-3  C10  0.020
 EH3  plan-3  C13  0.020
 EH3  plan-3  C15  0.020
 EH3  plan-3  C11  0.020
 EH3  plan-3  C12  0.020
 EH3  plan-3  C14  0.020
 EH3  plan-3  O4   0.020
 EH3  plan-3  H3   0.020
 EH3  plan-3  H19  0.020
 EH3  plan-3  H20  0.020
 EH3  plan-3  H21  0.020
 EH3  plan-4  N3   0.020
 EH3  plan-4  C9   0.020
 EH3  plan-4  O7   0.020
 EH3  plan-4  C23  0.020
 EH3  plan-4  H1   0.020
 EH3  plan-4  C22  0.020
 EH3  plan-5  C27  0.020
 EH3  plan-5  C30  0.020
 EH3  plan-5  O8   0.020
 EH3  plan-5  O9   0.020

