# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 20 12:24:36 2022
#   Inital geometry file: a 217 line input string
#   Ligand name: [9-[2-carboxy-5-[2-[2-(6-chloranylhexoxy)ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4cc(ccc4C(O)=O)C(=O)NCCOCCOCCCCCCCl)=[N+](C)C)c1
#
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
 OEH  OEH  '[9-[2-carboxy-5-[2-[2-(6-chloranylhexoxy)ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium'  ligand  87  45  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_OEH
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
 OEH  C1   C   CH3    0  -0.547  -18.0388   -9.0412   -7.3853
 OEH  C2   C   CR6    0   0.430  -18.3463   -8.8970   -9.7798
 OEH  C3   C   CR16   0  -0.331  -19.1109   -8.5484  -10.9358
 OEH  C4   C   CR16   0  -0.308  -18.6266   -8.7685  -12.1883
 OEH  C5   C   CR66   0  -0.026  -17.3548   -9.3448  -12.4058
 OEH  C6   C   CR6    0   0.322  -16.8245   -9.6252  -13.6755
 OEH  C7   C   CR6    0  -0.025  -17.5096   -9.1348  -14.8954
 OEH  O1   O   O2     0  -0.481  -13.6925   -0.8968  -18.7932
 OEH  O3   O   O      0  -0.558  -19.7822  -11.8566  -15.5890
 OEH  O5   O   O      0  -0.469  -15.3817  -10.2125  -11.3707
 OEH  N    N   NT     0  -0.491  -18.8310   -8.6877   -8.5455
 OEH  C    C   CH3    0  -0.546  -20.1415   -8.0958   -8.3552
 OEH  O    O   O2     0  -0.483  -15.2787   -3.1344  -19.6244
 OEH  C11  C   CH2    0  -0.335  -17.0825   -4.4411  -18.8197
 OEH  C12  C   CH2    0  -0.129  -15.6147   -4.4359  -19.2250
 OEH  C13  C   CH2    0  -0.176  -13.9388   -3.0016  -20.0291
 OEH  C14  C   CH2    0  -0.200  -13.5587   -1.5337  -20.0381
 OEH  C15  C   CH2    0  -0.149  -12.7286   -1.2689  -17.8347
 OEH  C16  C   CH2    0  -0.456  -12.9695   -0.5053  -16.5483
 OEH  C17  C   CH2    0  -0.411  -12.8177    1.0064  -16.6650
 OEH  C18  C   CH2    0  -0.411  -13.0071    1.7059  -15.3244
 OEH  C19  C   CH2    0  -0.424  -12.8306    3.2146  -15.4174
 OEH  C20  C   CH2    0  -0.452  -13.1013    3.9587  -14.1298
 OEH  C21  C   CR16   0  -0.283  -18.7467   -8.0818  -17.1434
 OEH  C22  C   CR16   0  -0.274  -19.1054   -9.3322  -16.6684
 OEH  C23  C   CR6    0  -0.106  -18.4875   -9.8795  -15.5510
 OEH  C24  C   C      0   0.417  -18.8411  -11.2666  -15.0398
 OEH  C25  C   CR66   0  -0.044  -15.5234  -10.1443  -13.7561
 OEH  C26  C   CR16   0  -0.306  -14.8588  -10.4288  -14.9708
 OEH  C27  C   CR16   0  -0.331  -13.6024  -10.9498  -14.9974
 OEH  C28  C   CR66   0   0.425  -14.8204  -10.4400  -12.5702
 OEH  C29  C   CR16   0  -0.482  -13.5483  -10.9640  -12.5669
 OEH  C30  C   CR6    0   0.431  -12.8978  -11.2344  -13.7867
 OEH  C31  C   CH3    0  -0.546  -10.9992  -12.0177  -15.0809
 OEH  C32  C   CH3    0  -0.546  -10.9533  -12.0218  -12.5808
 OEH  C33  C   CR66   0   0.423  -16.6075   -9.6727  -11.2565
 OEH  C34  C   CR16   0  -0.483  -17.0714   -9.4617   -9.9784
 OEH  C8   C   CR16   0  -0.301  -17.1577   -7.8739  -15.3580
 OEH  C9   C   CR6    0  -0.022  -17.7591   -7.3446  -16.4949
 OEH  N1   N   NH1    0  -0.647  -17.4734   -5.7077  -18.2459
 OEH  N2   N   N      1  -0.491  -11.6564  -11.7433  -13.8169
 OEH  O2   O   O      0  -0.478  -16.8809   -5.1755  -16.1338
 OEH  O4   O   OC    -1  -0.554  -18.1222  -11.6700  -14.1019
 OEH  H1   H   HCH3   0   0.271  -18.5951   -8.8054   -6.4841
 OEH  H2   H   HCH3   0   0.251  -17.8071  -10.1083   -7.3671
 OEH  H3   H   HCH3   0   0.251  -17.0993   -8.4852   -7.3558
 OEH  H4   H   HCR6   0   0.288  -20.0891   -8.1038  -10.8310
 OEH  H5   H   HCR6   0   0.274  -19.2334   -8.4936  -13.0408
 OEH  H6   H   HCH3   0   0.269  -20.3488   -8.0266   -7.2923
 OEH  H7   H   HCH3   0   0.252  -20.1965   -7.0889   -8.7730
 OEH  H8   H   HCH3   0   0.252  -20.9277   -8.7016   -8.8091
 OEH  H9   H   HCH2   0   0.250  -17.2687   -3.6487  -18.0950
 OEH  H10  H   HCH2   0   0.259  -17.7156   -4.2496  -19.6865
 OEH  H11  H   HCH2   0   0.200  -15.4507   -5.1632  -20.0327
 OEH  H12  H   HCH2   0   0.205  -14.9956   -4.7549  -18.3749
 OEH  H13  H   HCH2   0   0.213  -13.7835   -3.4046  -21.0399
 OEH  H14  H   HCH2   0   0.207  -13.2745   -3.5697  -19.3642
 OEH  H15  H   HCH2   0   0.204  -12.5321   -1.4534  -20.4226
 OEH  H16  H   HCH2   0   0.232  -14.2060   -0.9940  -20.7342
 OEH  H17  H   HCH2   0   0.210  -12.7714   -2.3443  -17.6205
 OEH  H18  H   HCH2   0   0.192  -11.7157   -1.0619  -18.2122
 OEH  H19  H   HCH2   0   0.221  -13.9638   -0.7510  -16.1615
 OEH  H20  H   HCH2   0   0.223  -12.2562   -0.8830  -15.8096
 OEH  H21  H   HCH2   0   0.210  -11.8233    1.2400  -17.0608
 OEH  H22  H   HCH2   0   0.217  -13.5362    1.4024  -17.3875
 OEH  H23  H   HCH2   0   0.215  -14.0062    1.4830  -14.9345
 OEH  H24  H   HCH2   0   0.215  -12.2972    1.2959  -14.6008
 OEH  H25  H   HCH2   0   0.235  -11.8289    3.4588  -15.7805
 OEH  H26  H   HCH2   0   0.240  -13.5312    3.6186  -16.1561
 OEH  H27  H   HCH2   0   0.288  -13.0049    5.0341  -14.2613
 OEH  H28  H   HCH2   0   0.276  -14.0940    3.7402  -13.7401
 OEH  H30  H   HCR6   0   0.262  -19.2635   -7.6841  -18.0081
 OEH  H31  H   HCR6   0   0.259  -19.8773   -9.8976  -17.1723
 OEH  H32  H   HCR6   0   0.274  -15.3652  -10.2294  -15.9057
 OEH  H33  H   HCR6   0   0.288  -13.1447  -11.1481  -15.9547
 OEH  H34  H   HCR6   0   0.296  -13.0738  -11.1576  -11.6159
 OEH  H35  H   HCH3   0   0.269  -10.0077  -12.4136  -14.8878
 OEH  H36  H   HCH3   0   0.253  -11.5443  -12.7581  -15.6693
 OEH  H37  H   HCH3   0   0.252  -10.8859  -11.1138  -15.6818
 OEH  H38  H   HCH3   0   0.252  -10.8263  -11.1195  -11.9791
 OEH  H39  H   HCH3   0   0.252  -11.4774  -12.7660  -11.9773
 OEH  H40  H   HCH3   0   0.271   -9.9670  -12.4125  -12.8080
 OEH  H41  H   HCR6   0   0.296  -16.4368   -9.7379   -9.1486
 OEH  H42  H   HCR6   0   0.262  -16.4027   -7.2999  -14.8355
 OEH  H43  H   HNH1   0   0.409  -17.7181   -6.4481  -18.8827
 OEH  CL1  CL  CL     0  -0.191  -11.9310    3.5012  -12.8289
 OEH  C10  C   C      0   0.530  -17.3304   -5.9810  -16.9367

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
 OEH  C14  C13  single    1.516  0.020  1.516
 OEH  C14  O1   single    1.405  0.020  1.405
 OEH  C13  O    single    1.406  0.020  1.406
 OEH  O    C12  single    1.402  0.020  1.402
 OEH  O1   C15  single    1.409  0.020  1.409
 OEH  C12  C11  single    1.523  0.020  1.523
 OEH  C11  N1   single    1.444  0.020  1.444
 OEH  C15  C16  single    1.515  0.020  1.515
 OEH  C17  C16  single    1.524  0.020  1.524
 OEH  C17  C18  single    1.524  0.020  1.524
 OEH  N1   C10  single    1.345  0.020  1.345
 OEH  C19  C18  single    1.522  0.020  1.522
 OEH  C19  C20  single    1.511  0.020  1.511
 OEH  C21  C22  aromatic  1.385  0.020  1.385
 OEH  C21  C9   aromatic  1.393  0.020  1.393
 OEH  C22  C23  aromatic  1.389  0.020  1.389
 OEH  C10  C9   single    1.496  0.020  1.496
 OEH  C10  O2   double    1.223  0.020  1.223
 OEH  C9   C8   aromatic  1.391  0.020  1.391
 OEH  C23  C24  single    1.520  0.020  1.520
 OEH  C23  C7   aromatic  1.393  0.020  1.393
 OEH  C31  N2   single    1.451  0.020  1.451
 OEH  C24  O3   deloc     1.239  0.020  1.239
 OEH  C24  O4   deloc     1.249  0.020  1.249
 OEH  C8   C7   aromatic  1.388  0.020  1.388
 OEH  C27  C26  double    1.360  0.020  1.360
 OEH  C27  C30  single    1.429  0.020  1.429
 OEH  C26  C25  single    1.414  0.020  1.414
 OEH  C7   C6   single    1.483  0.020  1.483
 OEH  N2   C30  double    1.342  0.020  1.342
 OEH  N2   C32  single    1.449  0.020  1.449
 OEH  C30  C29  single    1.409  0.020  1.409
 OEH  C25  C6   double    1.403  0.020  1.403
 OEH  C25  C28  single    1.410  0.020  1.410
 OEH  C6   C5   single    1.404  0.020  1.404
 OEH  C29  C28  double    1.376  0.020  1.376
 OEH  C28  O5   single    1.344  0.020  1.344
 OEH  C5   C4   aromatic  1.413  0.020  1.413
 OEH  C5   C33  aromatic  1.410  0.020  1.410
 OEH  C4   C3   aromatic  1.361  0.020  1.361
 OEH  O5   C33  single    1.344  0.020  1.344
 OEH  C33  C34  aromatic  1.376  0.020  1.376
 OEH  C3   C2   aromatic  1.429  0.020  1.429
 OEH  C34  C2   aromatic  1.408  0.020  1.408
 OEH  C2   N    single    1.342  0.020  1.342
 OEH  N    C    single    1.450  0.020  1.450
 OEH  N    C1   single    1.449  0.020  1.449
 OEH  C1   H1   single    0.970  0.020  1.090
 OEH  C1   H2   single    0.970  0.020  1.090
 OEH  C1   H3   single    0.970  0.020  1.090
 OEH  C3   H4   single    0.930  0.020  1.080
 OEH  C4   H5   single    0.930  0.020  1.080
 OEH  C    H6   single    0.970  0.020  1.090
 OEH  C    H7   single    0.970  0.020  1.090
 OEH  C    H8   single    0.970  0.020  1.090
 OEH  C11  H9   single    0.970  0.020  1.090
 OEH  C11  H10  single    0.970  0.020  1.090
 OEH  C12  H11  single    0.970  0.020  1.090
 OEH  C12  H12  single    0.970  0.020  1.090
 OEH  C13  H13  single    0.970  0.020  1.090
 OEH  C13  H14  single    0.970  0.020  1.090
 OEH  C14  H15  single    0.970  0.020  1.090
 OEH  C14  H16  single    0.970  0.020  1.090
 OEH  C15  H17  single    0.970  0.020  1.090
 OEH  C15  H18  single    0.970  0.020  1.090
 OEH  C16  H19  single    0.970  0.020  1.090
 OEH  C16  H20  single    0.970  0.020  1.090
 OEH  C17  H21  single    0.970  0.020  1.090
 OEH  C17  H22  single    0.970  0.020  1.090
 OEH  C18  H23  single    0.970  0.020  1.090
 OEH  C18  H24  single    0.970  0.020  1.090
 OEH  C19  H25  single    0.970  0.020  1.090
 OEH  C19  H26  single    0.970  0.020  1.090
 OEH  C20  H27  single    0.970  0.020  1.090
 OEH  C20  H28  single    0.970  0.020  1.090
 OEH  C21  H30  single    0.930  0.020  1.080
 OEH  C22  H31  single    0.930  0.020  1.080
 OEH  C26  H32  single    0.930  0.020  1.080
 OEH  C27  H33  single    0.930  0.020  1.080
 OEH  C29  H34  single    0.930  0.020  1.080
 OEH  C31  H35  single    0.970  0.020  1.090
 OEH  C31  H36  single    0.970  0.020  1.090
 OEH  C31  H37  single    0.970  0.020  1.090
 OEH  C32  H38  single    0.970  0.020  1.090
 OEH  C32  H39  single    0.970  0.020  1.090
 OEH  C32  H40  single    0.970  0.020  1.090
 OEH  C34  H41  single    0.930  0.020  1.080
 OEH  C8   H42  single    0.930  0.020  1.080
 OEH  N1   H43  single    0.860  0.020  1.020
 OEH  C20  CL1  single    1.809  0.020  1.809

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
 OEH  H3   C1   H2   108.33  3.000
 OEH  H3   C1   H1   107.94  3.000
 OEH  H2   C1   H1   107.90  3.000
 OEH  H3   C1   N    111.58  3.000
 OEH  H2   C1   N    111.58  3.000
 OEH  H1   C1   N    109.37  3.000
 OEH  C34  C2   N    121.26  3.000
 OEH  N    C2   C3   120.83  3.000
 OEH  C34  C2   C3   117.91  3.000
 OEH  H4   C3   C4   118.58  3.000
 OEH  H4   C3   C2   120.45  3.000
 OEH  C4   C3   C2   120.98  3.000
 OEH  H5   C4   C5   119.14  3.000
 OEH  H5   C4   C3   118.99  3.000
 OEH  C5   C4   C3   121.87  3.000
 OEH  C33  C5   C6   119.38  3.000
 OEH  C33  C5   C4   116.52  3.000
 OEH  C6   C5   C4   124.09  3.000
 OEH  C25  C6   C7   120.24  3.000
 OEH  C25  C6   C5   118.42  3.000
 OEH  C7   C6   C5   120.23  3.000
 OEH  C8   C7   C23  120.43  3.000
 OEH  C8   C7   C6   117.22  3.000
 OEH  C23  C7   C6   122.33  3.000
 OEH  C15  O1   C14  114.70  3.000
 OEH  C33  O5   C28  121.65  3.000
 OEH  C    N    C2   120.70  3.000
 OEH  C    N    C1   119.25  3.000
 OEH  C2   N    C1   120.05  3.000
 OEH  H8   C    H7   108.45  3.000
 OEH  H8   C    H6   107.77  3.000
 OEH  H7   C    H6   107.84  3.000
 OEH  H8   C    N    111.70  3.000
 OEH  H7   C    N    111.82  3.000
 OEH  H6   C    N    109.10  3.000
 OEH  C13  O    C12  113.45  3.000
 OEH  H10  C11  H9   107.56  3.000
 OEH  H10  C11  N1   108.22  3.000
 OEH  H9   C11  N1   109.09  3.000
 OEH  H10  C11  C12  110.34  3.000
 OEH  H9   C11  C12  109.83  3.000
 OEH  N1   C11  C12  111.69  3.000
 OEH  H12  C12  H11  107.00  3.000
 OEH  H12  C12  C11  109.64  3.000
 OEH  H11  C12  C11  109.71  3.000
 OEH  H12  C12  O    110.77  3.000
 OEH  H11  C12  O    111.66  3.000
 OEH  C11  C12  O    108.05  3.000
 OEH  H14  C13  H13  106.36  3.000
 OEH  H14  C13  C14  110.66  3.000
 OEH  H13  C13  C14  108.30  3.000
 OEH  H14  C13  O    110.69  3.000
 OEH  H13  C13  O    111.39  3.000
 OEH  C14  C13  O    109.39  3.000
 OEH  H16  C14  H15  107.11  3.000
 OEH  H16  C14  C13  109.47  3.000
 OEH  H15  C14  C13  107.87  3.000
 OEH  H16  C14  O1   106.51  3.000
 OEH  H15  C14  O1   111.46  3.000
 OEH  C13  C14  O1   114.19  3.000
 OEH  H18  C15  H17  106.69  3.000
 OEH  H18  C15  C16  110.04  3.000
 OEH  H17  C15  C16  108.78  3.000
 OEH  H18  C15  O1   110.28  3.000
 OEH  H17  C15  O1   111.39  3.000
 OEH  C16  C15  O1   109.61  3.000
 OEH  H20  C16  H19  106.02  3.000
 OEH  H20  C16  C17  109.22  3.000
 OEH  H19  C16  C17  109.89  3.000
 OEH  H20  C16  C15  107.19  3.000
 OEH  H19  C16  C15  109.35  3.000
 OEH  C17  C16  C15  114.78  3.000
 OEH  H22  C17  H21  106.29  3.000
 OEH  H22  C17  C18  109.47  3.000
 OEH  H21  C17  C18  109.43  3.000
 OEH  H22  C17  C16  110.15  3.000
 OEH  H21  C17  C16  109.25  3.000
 OEH  C18  C17  C16  112.07  3.000
 OEH  H24  C18  H23  106.28  3.000
 OEH  H24  C18  C19  109.69  3.000
 OEH  H23  C18  C19  109.23  3.000
 OEH  H24  C18  C17  109.22  3.000
 OEH  H23  C18  C17  109.45  3.000
 OEH  C19  C18  C17  112.76  3.000
 OEH  H26  C19  H25  106.24  3.000
 OEH  H26  C19  C20  106.17  3.000
 OEH  H25  C19  C20  109.70  3.000
 OEH  H26  C19  C18  109.43  3.000
 OEH  H25  C19  C18  110.37  3.000
 OEH  C20  C19  C18  114.53  3.000
 OEH  CL1  C20  H28  106.37  3.000
 OEH  CL1  C20  H27  106.24  3.000
 OEH  H28  C20  H27  108.81  3.000
 OEH  CL1  C20  C19  111.86  3.000
 OEH  H28  C20  C19  111.68  3.000
 OEH  H27  C20  C19  111.58  3.000
 OEH  H30  C21  C9   121.05  3.000
 OEH  H30  C21  C22  118.80  3.000
 OEH  C9   C21  C22  120.13  3.000
 OEH  H31  C22  C23  119.10  3.000
 OEH  H31  C22  C21  119.81  3.000
 OEH  C23  C22  C21  121.09  3.000
 OEH  C24  C23  C22  121.78  3.000
 OEH  C24  C23  C7   119.52  3.000
 OEH  C22  C23  C7   118.70  3.000
 OEH  O4   C24  C23  114.43  3.000
 OEH  O4   C24  O3   128.04  3.000
 OEH  C23  C24  O3   117.52  3.000
 OEH  C28  C25  C26  116.49  3.000
 OEH  C28  C25  C6   119.45  3.000
 OEH  C26  C25  C6   124.04  3.000
 OEH  H32  C26  C27  119.08  3.000
 OEH  H32  C26  C25  119.04  3.000
 OEH  C27  C26  C25  121.88  3.000
 OEH  H33  C27  C30  120.37  3.000
 OEH  H33  C27  C26  118.64  3.000
 OEH  C30  C27  C26  120.99  3.000
 OEH  C29  C28  C25  122.88  3.000
 OEH  C29  C28  O5   116.65  3.000
 OEH  C25  C28  O5   120.46  3.000
 OEH  H34  C29  C30  121.67  3.000
 OEH  H34  C29  C28  118.46  3.000
 OEH  C30  C29  C28  119.87  3.000
 OEH  N2   C30  C29  121.30  3.000
 OEH  C29  C30  C27  117.88  3.000
 OEH  N2   C30  C27  120.82  3.000
 OEH  H37  C31  H36  108.47  3.000
 OEH  H37  C31  H35  107.78  3.000
 OEH  H36  C31  H35  107.74  3.000
 OEH  H37  C31  N2   111.72  3.000
 OEH  H36  C31  N2   111.82  3.000
 OEH  H35  C31  N2   109.14  3.000
 OEH  H40  C32  H39  107.86  3.000
 OEH  H40  C32  H38  107.89  3.000
 OEH  H39  C32  H38  108.33  3.000
 OEH  H40  C32  N2   109.37  3.000
 OEH  H39  C32  N2   111.69  3.000
 OEH  H38  C32  N2   111.58  3.000
 OEH  C34  C33  O5   116.61  3.000
 OEH  C34  C33  C5   122.88  3.000
 OEH  O5   C33  C5   120.50  3.000
 OEH  H41  C34  C33  118.43  3.000
 OEH  H41  C34  C2   121.73  3.000
 OEH  C33  C34  C2   119.84  3.000
 OEH  H42  C8   C9   119.61  3.000
 OEH  H42  C8   C7   119.83  3.000
 OEH  C9   C8   C7   120.56  3.000
 OEH  C8   C9   C21  119.06  3.000
 OEH  C8   C9   C10  117.67  3.000
 OEH  C21  C9   C10  123.24  3.000
 OEH  H43  N1   C11  117.34  3.000
 OEH  H43  N1   C10  119.48  3.000
 OEH  C11  N1   C10  122.42  3.000
 OEH  C32  N2   C31  119.15  3.000
 OEH  C32  N2   C30  120.16  3.000
 OEH  C31  N2   C30  120.69  3.000
 OEH  O2   C10  N1   122.98  3.000
 OEH  O2   C10  C9   120.78  3.000
 OEH  N1   C10  C9   116.24  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
 OEH  CONST_01  C5   C4   C3   C2      0.00   0.0  0
 OEH  CONST_02  C5   C33  C34  C2      0.00   0.0  0
 OEH  CONST_03  C33  C5   C4   C3      0.00   0.0  0
 OEH  CONST_04  C33  C34  C2   C3      0.00   0.0  0
 OEH  CONST_05  C34  C33  C5   C4      0.00   0.0  0
 OEH  CONST_06  C34  C2   C3   C4      0.00   0.0  0
 OEH  CONST_07  C21  C22  C23  C7      0.00   0.0  0
 OEH  CONST_08  C21  C9   C8   C7      0.00   0.0  0
 OEH  CONST_09  C8   C9   C21  C22     0.00   0.0  0
 OEH  CONST_10  C8   C7   C23  C22     0.00   0.0  0
 OEH  CONST_11  C9   C21  C22  C23     0.00   0.0  0
 OEH  CONST_12  C9   C8   C7   C23     0.00   0.0  0
 OEH  CONST_13  C22  C23  C7   C6    180.00   0.0  0
 OEH  CONST_14  C9   C8   C7   C6    180.00   0.0  0
 OEH  CONST_15  N    C2   C3   C4    180.00   0.0  0
 OEH  CONST_16  C24  C23  C7   C6      0.00   0.0  0
 OEH  CONST_17  C10  C9   C8   C7    180.00   0.0  0
 OEH  CONST_18  C33  C34  C2   N     180.00   0.0  0
 OEH  CONST_19  C22  C21  C9   C10   180.00   0.0  0
 OEH  CONST_20  C24  C23  C22  C21   180.00   0.0  0
 OEH  CONST_21  C8   C7   C23  C24   180.00   0.0  0
 OEH  CONST_22  H5   C4   C3   C2    180.00   0.0  0
 OEH  CONST_23  H41  C34  C2   C3    180.00   0.0  0
 OEH  CONST_24  H4   C3   C4   C5    180.00   0.0  0
 OEH  CONST_25  H42  C8   C7   C6      0.00   0.0  0
 OEH  CONST_26  H31  C22  C23  C7    180.00   0.0  0
 OEH  CONST_27  H30  C21  C22  C23   180.00   0.0  0
 OEH  CONST_28  C3   C2   N    C1    180.00   0.0  0
 OEH  CONST_29  C34  C2   N    C1      0.00   0.0  0
 OEH  CONST_30  C    N    C2   C3      0.00   0.0  0
 OEH  CONST_31  C34  C2   N    C     180.00   0.0  0
 OEH  CONST_32  C9   C10  N1   C11   180.00   0.0  0
 OEH  CONST_33  H43  N1   C10  C9      0.00   0.0  0
 OEH  CONST_34  O2   C10  N1   C11     0.00   0.0  0
 OEH  Var_01    C26  C25  C6   C5   -177.92   0.0  0
 OEH  Var_02    C30  C29  C28  O5    179.73   0.0  0
 OEH  Var_03    C23  C7   C6   C5    -89.83  30.0  1
 OEH  Var_04    C31  N2   C30  C27    -0.02   0.0  2
 OEH  Var_05    O3   C24  C23  C7    174.85  30.0  2
 OEH  Var_06    N1   C10  C9   C21   -27.82  30.0  2
 OEH  Var_07    H6   C    N    C2    179.19  30.0  3
 OEH  Var_08    H1   C1   N    C2   -179.68  30.0  3
 OEH  Var_09    H35  C31  N2   C30   179.50  30.0  3
 OEH  Var_10    H38  C32  N2   C30   -59.93  30.0  3
 OEH  Var_11    O    C13  C14  O1     59.31  30.0  3
 OEH  Var_12    C17  C16  C15  O1    -63.14  30.0  3
 OEH  Var_13    N1   C11  C12  O    -173.26  30.0  3
 OEH  Var_14    C12  C11  N1   C10    87.01  30.0  2
 OEH  Var_15    C14  C13  O    C12  -163.13  30.0  1
 OEH  Var_16    C16  C15  O1   C14   179.33  30.0  3
 OEH  Var_17    C18  C17  C16  C15  -177.26  30.0  2
 OEH  Var_18    C19  C18  C17  C16   178.82  30.0  3
 OEH  Var_19    C20  C19  C18  C17   176.08  30.0  1
 OEH  Var_20    CL1  C20  C19  C18    63.69  30.0  3
 OEH  Var_21    H11  C12  O    C13   -59.08  30.0  3

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
 OEH  plan-1  C6   0.020
 OEH  plan-1  C7   0.020
 OEH  plan-1  C21  0.020
 OEH  plan-1  C22  0.020
 OEH  plan-1  C23  0.020
 OEH  plan-1  C24  0.020
 OEH  plan-1  C8   0.020
 OEH  plan-1  C9   0.020
 OEH  plan-1  H30  0.020
 OEH  plan-1  H31  0.020
 OEH  plan-1  H42  0.020
 OEH  plan-1  C10  0.020
 OEH  plan-2  C2   0.020
 OEH  plan-2  C3   0.020
 OEH  plan-2  C4   0.020
 OEH  plan-2  C5   0.020
 OEH  plan-2  C6   0.020
 OEH  plan-2  C7   0.020
 OEH  plan-2  O5   0.020
 OEH  plan-2  N    0.020
 OEH  plan-2  C25  0.020
 OEH  plan-2  C26  0.020
 OEH  plan-2  C27  0.020
 OEH  plan-2  C28  0.020
 OEH  plan-2  C29  0.020
 OEH  plan-2  C30  0.020
 OEH  plan-2  C31  0.020
 OEH  plan-2  C32  0.020
 OEH  plan-2  C33  0.020
 OEH  plan-2  C34  0.020
 OEH  plan-2  N2   0.020
 OEH  plan-2  H4   0.020
 OEH  plan-2  H5   0.020
 OEH  plan-2  H32  0.020
 OEH  plan-2  H33  0.020
 OEH  plan-2  H34  0.020
 OEH  plan-2  H41  0.020
 OEH  plan-3  C11  0.020
 OEH  plan-3  C9   0.020
 OEH  plan-3  N1   0.020
 OEH  plan-3  O2   0.020
 OEH  plan-3  H43  0.020
 OEH  plan-3  C10  0.020
 OEH  plan-4  C1   0.020
 OEH  plan-4  C2   0.020
 OEH  plan-4  N    0.020
 OEH  plan-4  C    0.020
 OEH  plan-5  O3   0.020
 OEH  plan-5  C23  0.020
 OEH  plan-5  C24  0.020
 OEH  plan-5  O4   0.020

