# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Aug  1 15:04:24 2021
#   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  78  44  .  2022-03-18  2022-11-17
;
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  -0.150   5.9415  -16.1314  -33.3156
 EH3  N3   N   NH1   0  -0.616   3.9699  -15.8058  -35.6671
 EH3  C4   C   CR6   0  -0.162   4.3946  -20.0695  -29.2531
 EH3  C5   C   CR16  0  -0.224   4.4033  -19.3006  -30.3955
 EH3  C6   C   CR6   0  -0.187   5.5729  -18.6937  -30.8490
 EH3  C7   C   CR5   0   0.485   5.5340  -17.9152  -32.0784
 EH3  C8   C   CR5   0  -0.139   4.9319  -18.1471  -33.2799
 EH3  C10  C   CR6   0  -0.000   4.1520  -19.3065  -33.7166
 EH3  C13  C   CR6   0   0.399   2.6202  -21.5229  -34.5095
 EH3  C15  C   CR16  0  -0.280   4.6519  -20.6036  -33.5911
 EH3  C17  C   CH2   0  -0.546  -0.3274  -22.3827  -34.1278
 EH3  C20  C   CH2   0  -0.475   0.3284  -23.9536  -35.9902
 EH3  C21  C   CH3   0  -0.813  -2.6162  -22.9879  -37.9248
 EH3  C24  C   CH1   0  -0.234   2.2845  -16.1981  -37.4790
 EH3  C26  C   CH2   0  -0.432   1.4314  -18.3770  -38.4406
 EH3  C28  C   CH2   0  -0.450   0.1575  -17.2855  -36.5587
 EH3  C1   C   CR6   0   0.392   6.7552  -18.8865  -30.1224
 EH3  C2   C   CR16  0  -0.521   6.7436  -19.6604  -28.9679
 EH3  C3   C   CR6   0   0.448   5.5710  -20.2573  -28.5216
 EH3  O1   O   OH1   0  -0.612   7.8762  -18.3251  -30.5893
 EH3  O2   O   OH1   0  -0.602   5.5107  -21.0078  -27.4213
 EH3  CL1  CL  CL    0  -0.109   2.9305  -20.8025  -28.7002
 EH3  C9   C   CR5   0   0.117   5.2343  -16.9695  -34.0115
 EH3  O3   O   O     0  -0.337   6.1315  -16.7189  -32.1069
 EH3  C11  C   CR16  0  -0.308   2.8766  -19.1458  -34.2453
 EH3  C12  C   CR16  0  -0.370   2.1104  -20.2339  -34.6428
 EH3  C14  C   CR16  0  -0.336   3.9010  -21.6951  -33.9778
 EH3  O4   O   O2    0  -0.491   1.9792  -22.6512  -34.8672
 EH3  C16  C   CH1   0   0.050   0.6232  -22.6133  -35.2963
 EH3  C18  C   CH2   0  -0.267  -1.7696  -22.4066  -34.6120
 EH3  N2   N   N     0  -0.586  -2.0422  -23.6654  -35.3234
 EH3  C19  C   CH2   0  -0.342  -0.9353  -24.6112  -35.4493
 EH3  S1   S   S     0   1.347  -3.2608  -23.6829  -36.4172
 EH3  O5   O   OS    0  -0.668  -3.6076  -25.0709  -36.6872
 EH3  O6   O   OS    0  -0.668  -4.2867  -22.7790  -35.9156
 EH3  O7   O   O     0  -0.463   5.5299  -17.3304  -36.3148
 EH3  C23  C   CH2   0  -0.314   3.4929  -15.4045  -36.9780
 EH3  C25  C   CH2   0  -0.447   2.5958  -17.6683  -37.7420
 EH3  C27  C   CH1   0  -0.365   0.0543  -17.8396  -37.9723
 EH3  C29  C   CH2   0  -0.434   1.0709  -16.0577  -36.5398
 EH3  C30  C   C     0   0.561  -0.9494  -18.9528  -38.0829
 EH3  O8   O   OH1   0  -0.589  -1.4276  -19.0798  -39.3153
 EH3  O9   O   O     0  -0.439  -1.2631  -19.6911  -37.1785
 EH3  H1   H   HNH1  0   0.415   3.5650  -15.3556  -34.8622
 EH3  H2   H   HCR6  0   0.286   3.4820  -19.1588  -30.9448
 EH3  H3   H   HCR6  0   0.254   5.6445  -20.7638  -33.1895
 EH3  H4   H   HCH2  0   0.263  -0.1630  -23.1371  -33.3551
 EH3  H5   H   HCH2  0   0.279  -0.1542  -21.4107  -33.6635
 EH3  H6   H   HCH2  0   0.268   1.1616  -24.6416  -35.8371
 EH3  H7   H   HCH2  0   0.253   0.2462  -23.8028  -37.0675
 EH3  H8   H   HCH3  0   0.278  -2.2407  -21.9854  -37.7293
 EH3  H9   H   HCH3  0   0.287  -1.8166  -23.6211  -38.3034
 EH3  H10  H   HCH3  0   0.307  -3.4244  -22.9443  -38.6535
 EH3  H11  H   HCH1  0   0.239   2.0289  -15.7441  -38.4436
 EH3  H13  H   HCH2  0   0.246   1.5106  -18.2571  -39.5223
 EH3  H14  H   HCH2  0   0.250  -0.8256  -17.0206  -36.1659
 EH3  H15  H   HCH2  0   0.233   0.5547  -18.0590  -35.8985
 EH3  H16  H   HCR6  0   0.300   7.6636  -19.8067  -28.4108
 EH3  H17  H   HOH1  0   0.486   8.6300  -18.5476  -30.0304
 EH3  H18  H   HOH1  0   0.488   6.3781  -21.0766  -27.0046
 EH3  H19  H   HCR6  0   0.257   2.4522  -18.1525  -34.3377
 EH3  H20  H   HCR6  0   0.273   1.1203  -20.0499  -35.0381
 EH3  H21  H   HCR6  0   0.267   4.3033  -22.6950  -33.8750
 EH3  H22  H   HCH1  0   0.237   0.4897  -21.8051  -36.0258
 EH3  H23  H   HCH2  0   0.247  -1.9282  -21.5443  -35.2658
 EH3  H24  H   HCH2  0   0.268  -2.4474  -22.3021  -33.7650
 EH3  H25  H   HCH2  0   0.285  -1.2357  -25.4411  -36.0859
 EH3  H26  H   HCH2  0   0.269  -0.7468  -25.0427  -34.4647
 EH3  H27  H   HCH2  0   0.258   4.3149  -15.4885  -37.6892
 EH3  H28  H   HCH2  0   0.264   3.2319  -14.3474  -36.9129
 EH3  H29  H   HCH2  0   0.233   2.8240  -18.1747  -36.8009
 EH3  H30  H   HCH2  0   0.241   3.4908  -17.7607  -38.3599
 EH3  H31  H   HCH1  0   0.274  -0.2522  -17.0310  -38.6428
 EH3  H32  H   HCH2  0   0.224   1.3954  -15.8911  -35.5097
 EH3  H33  H   HCH2  0   0.238   0.5005  -15.1692  -36.8210
 EH3  H34  H   HOH1  0   0.476  -2.0307  -19.8365  -39.3640
 EH3  C22  C   C     0   0.494   4.9268  -16.7128  -35.4551
 EH3  H12  H   HCH2  0   0.239   1.5075  -19.4491  -38.2398

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  double    1.209  0.020  1.209
 EH3  C30  O8   single    1.328  0.020  1.328
 EH3  C30  C27  single    1.503  0.020  1.503
 EH3  C27  C26  single    1.551  0.020  1.551
 EH3  C27  C28  single    1.522  0.020  1.522
 EH3  C26  C25  single    1.532  0.020  1.532
 EH3  C24  C23  single    1.530  0.020  1.530
 EH3  C24  C29  single    1.541  0.020  1.541
 EH3  C24  C25  single    1.526  0.020  1.526
 EH3  C28  C29  single    1.530  0.020  1.530
 EH3  C23  N3   single    1.452  0.020  1.452
 EH3  C20  C19  single    1.524  0.020  1.524
 EH3  C20  C16  single    1.538  0.020  1.538
 EH3  O7   C22  double    1.218  0.020  1.218
 EH3  C19  N2   single    1.461  0.020  1.461
 EH3  N3   C22  single    1.335  0.020  1.335
 EH3  O4   C16  single    1.423  0.020  1.423
 EH3  O4   C13  single    1.346  0.020  1.346
 EH3  C22  C9   single    1.498  0.020  1.498
 EH3  O5   S1   double    1.456  0.020  1.456
 EH3  C16  C17  single    1.524  0.020  1.524
 EH3  C12  C13  aromatic  1.392  0.020  1.392
 EH3  C12  C11  aromatic  1.389  0.020  1.389
 EH3  C13  C14  aromatic  1.397  0.020  1.397
 EH3  N2   S1   single    1.638  0.020  1.638
 EH3  N2   C18  single    1.471  0.020  1.471
 EH3  C11  C10  aromatic  1.390  0.020  1.390
 EH3  C21  S1   single    1.781  0.020  1.781
 EH3  S1   O6   double    1.456  0.020  1.456
 EH3  C14  C15  aromatic  1.380  0.020  1.380
 EH3  C9   C8   aromatic  1.419  0.020  1.419
 EH3  C9   N1   aromatic  1.299  0.020  1.299
 EH3  C10  C15  aromatic  1.396  0.020  1.396
 EH3  C10  C8   single    1.464  0.020  1.464
 EH3  C17  C18  single    1.522  0.020  1.522
 EH3  C8   C7   aromatic  1.364  0.020  1.364
 EH3  N1   O3   aromatic  1.357  0.020  1.357
 EH3  C7   O3   aromatic  1.338  0.020  1.338
 EH3  C7   C6   single    1.456  0.020  1.456
 EH3  C6   C5   aromatic  1.394  0.020  1.394
 EH3  C6   C1   aromatic  1.401  0.020  1.401
 EH3  C5   C4   aromatic  1.377  0.020  1.377
 EH3  C1   O1   single    1.338  0.020  1.338
 EH3  C1   C2   aromatic  1.390  0.020  1.390
 EH3  CL1  C4   single    1.728  0.020  1.728
 EH3  C4   C3   aromatic  1.398  0.020  1.398
 EH3  C2   C3   aromatic  1.389  0.020  1.389
 EH3  C3   O2   single    1.333  0.020  1.333
 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
 EH3  O8   H34  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
 EH3  O3   N1   C9   105.91  3.000
 EH3  H1   N3   C23  117.78  3.000
 EH3  H1   N3   C22  117.69  3.000
 EH3  C23  N3   C22  124.52  3.000
 EH3  CL1  C4   C3   119.24  3.000
 EH3  C3   C4   C5   120.25  3.000
 EH3  CL1  C4   C5   120.50  3.000
 EH3  H2   C5   C6   119.50  3.000
 EH3  H2   C5   C4   119.27  3.000
 EH3  C6   C5   C4   121.22  3.000
 EH3  C1   C6   C7   122.29  3.000
 EH3  C1   C6   C5   118.66  3.000
 EH3  C7   C6   C5   119.03  3.000
 EH3  O3   C7   C8   109.30  3.000
 EH3  O3   C7   C6   118.98  3.000
 EH3  C8   C7   C6   131.68  3.000
 EH3  C9   C8   C10  128.10  3.000
 EH3  C10  C8   C7   129.24  3.000
 EH3  C9   C8   C7   102.66  3.000
 EH3  C11  C10  C15  118.05  3.000
 EH3  C15  C10  C8   121.22  3.000
 EH3  C11  C10  C8   120.71  3.000
 EH3  O4   C13  C14  115.74  3.000
 EH3  C14  C13  C12  119.08  3.000
 EH3  O4   C13  C12  125.18  3.000
 EH3  H3   C15  C14  119.06  3.000
 EH3  H3   C15  C10  119.95  3.000
 EH3  C14  C15  C10  120.99  3.000
 EH3  H5   C17  H4   106.88  3.000
 EH3  H5   C17  C18  107.45  3.000
 EH3  H4   C17  C18  110.92  3.000
 EH3  H5   C17  C16  111.23  3.000
 EH3  H4   C17  C16  110.12  3.000
 EH3  C18  C17  C16  110.18  3.000
 EH3  H7   C20  H6   106.45  3.000
 EH3  H7   C20  C19  110.35  3.000
 EH3  H6   C20  C19  108.14  3.000
 EH3  H7   C20  C16  109.85  3.000
 EH3  H6   C20  C16  109.86  3.000
 EH3  C19  C20  C16  112.02  3.000
 EH3  H10  C21  H9   109.63  3.000
 EH3  H10  C21  H8   109.84  3.000
 EH3  H9   C21  H8   110.18  3.000
 EH3  H10  C21  S1   108.27  3.000
 EH3  H9   C21  S1   109.48  3.000
 EH3  H8   C21  S1   109.41  3.000
 EH3  H11  C24  C29  108.35  3.000
 EH3  H11  C24  C25  107.15  3.000
 EH3  C29  C24  C25  110.71  3.000
 EH3  H11  C24  C23  104.92  3.000
 EH3  C25  C24  C23  113.28  3.000
 EH3  C29  C24  C23  112.03  3.000
 EH3  H13  C26  H12  106.54  3.000
 EH3  H13  C26  C27  109.01  3.000
 EH3  H12  C26  C27  110.25  3.000
 EH3  H13  C26  C25  110.25  3.000
 EH3  H12  C26  C25  108.48  3.000
 EH3  C27  C26  C25  112.15  3.000
 EH3  H15  C28  H14  106.39  3.000
 EH3  H15  C28  C29  110.11  3.000
 EH3  H14  C28  C29  109.79  3.000
 EH3  H15  C28  C27  109.17  3.000
 EH3  H14  C28  C27  111.20  3.000
 EH3  C29  C28  C27  110.12  3.000
 EH3  O1   C1   C2   122.05  3.000
 EH3  C2   C1   C6   120.02  3.000
 EH3  O1   C1   C6   117.92  3.000
 EH3  H16  C2   C3   119.52  3.000
 EH3  H16  C2   C1   119.61  3.000
 EH3  C3   C2   C1   120.87  3.000
 EH3  O2   C3   C2   123.03  3.000
 EH3  O2   C3   C4   117.99  3.000
 EH3  C2   C3   C4   118.98  3.000
 EH3  H17  O1   C1   110.84  3.000
 EH3  H18  O2   C3   110.85  3.000
 EH3  C22  C9   C8   126.54  3.000
 EH3  C8   C9   N1   112.04  3.000
 EH3  C22  C9   N1   121.16  3.000
 EH3  C7   O3   N1   110.10  3.000
 EH3  H19  C11  C12  118.52  3.000
 EH3  H19  C11  C10  119.84  3.000
 EH3  C12  C11  C10  121.63  3.000
 EH3  H20  C12  C11  118.44  3.000
 EH3  H20  C12  C13  121.83  3.000
 EH3  C11  C12  C13  119.72  3.000
 EH3  H21  C14  C15  120.10  3.000
 EH3  H21  C14  C13  119.37  3.000
 EH3  C15  C14  C13  120.52  3.000
 EH3  C16  O4   C13  120.78  3.000
 EH3  H22  C16  O4   109.65  3.000
 EH3  H22  C16  C20  108.58  3.000
 EH3  O4   C16  C20  107.20  3.000
 EH3  H22  C16  C17  108.82  3.000
 EH3  O4   C16  C17  111.55  3.000
 EH3  C20  C16  C17  110.99  3.000
 EH3  H24  C18  H23  107.39  3.000
 EH3  H24  C18  N2   110.03  3.000
 EH3  H23  C18  N2   111.02  3.000
 EH3  H24  C18  C17  109.91  3.000
 EH3  H23  C18  C17  108.38  3.000
 EH3  N2   C18  C17  110.05  3.000
 EH3  S1   N2   C19  119.95  3.000
 EH3  S1   N2   C18  118.03  3.000
 EH3  C19  N2   C18  117.07  3.000
 EH3  H26  C19  H25  105.89  3.000
 EH3  H26  C19  N2   107.99  3.000
 EH3  H25  C19  N2   109.57  3.000
 EH3  H26  C19  C20  110.34  3.000
 EH3  H25  C19  C20  110.51  3.000
 EH3  N2   C19  C20  112.30  3.000
 EH3  O6   S1   O5   119.19  3.000
 EH3  O6   S1   N2   106.71  3.000
 EH3  O5   S1   N2   108.14  3.000
 EH3  O6   S1   C21  107.72  3.000
 EH3  N2   S1   C21  106.97  3.000
 EH3  O5   S1   C21  107.53  3.000
 EH3  H28  C23  H27  107.10  3.000
 EH3  H28  C23  C24  109.47  3.000
 EH3  H27  C23  C24  109.99  3.000
 EH3  H28  C23  N3   107.01  3.000
 EH3  H27  C23  N3   108.67  3.000
 EH3  C24  C23  N3   114.32  3.000
 EH3  H30  C25  H29  106.09  3.000
 EH3  H30  C25  C26  109.02  3.000
 EH3  H29  C25  C26  109.71  3.000
 EH3  H30  C25  C24  110.27  3.000
 EH3  H29  C25  C24  109.92  3.000
 EH3  C26  C25  C24  111.68  3.000
 EH3  H31  C27  C30  108.37  3.000
 EH3  H31  C27  C28  108.61  3.000
 EH3  C30  C27  C28  112.54  3.000
 EH3  H31  C27  C26  108.65  3.000
 EH3  C28  C27  C26  110.27  3.000
 EH3  C30  C27  C26  108.31  3.000
 EH3  H33  C29  H32  105.88  3.000
 EH3  H33  C29  C28  109.73  3.000
 EH3  H32  C29  C28  108.13  3.000
 EH3  H33  C29  C24  109.17  3.000
 EH3  H32  C29  C24  110.76  3.000
 EH3  C28  C29  C24  112.92  3.000
 EH3  O9   C30  O8   122.85  3.000
 EH3  O8   C30  C27  112.31  3.000
 EH3  O9   C30  C27  124.79  3.000
 EH3  H34  O8   C30  110.21  3.000
 EH3  O7   C22  C9   119.44  3.000
 EH3  C9   C22  N3   114.61  3.000
 EH3  O7   C22  N3   125.94  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  H34  O8   C30  C27  180.00   0.0  0
 EH3  CONST_56  C23  N3   C22  O7     0.00   0.0  0
 EH3  Var_01    C19  N2   C18  C17   -0.80  30.0  1
 EH3  Var_02    C18  N2   C19  C20  -50.51  30.0  1
 EH3  Var_03    C27  C28  C29  C24  -38.18  30.0  1
 EH3  Var_04    C27  C26  C25  C24  -34.83  30.0  1
 EH3  Var_05    N2   C19  C20  C16   45.61  30.0  1
 EH3  Var_06    N2   C18  C17  C16   55.23  30.0  1
 EH3  Var_07    O7   C22  C9   N1   104.09  30.0  2
 EH3  Var_08    C24  C23  N3   C22   92.46  30.0  2
 EH3  Var_09    H8   C21  S1   N2   -57.58  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  CL1  0.020
 EH3  plan-2  H2   0.020
 EH3  plan-2  H16  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
 EH3  plan-5  H34  0.020

