# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 08:56:43 2021
#   Inital geometry file: a 191 line input string
#   Ligand name: 2-[2-ethyl-6-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]carbonyl-3,5-bis(oxidanyl)phenyl]-~{N},~{N}-bis(2-methoxyethyl)ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1c(O)cc(O)c(C(=O)c2ccc(OCCN3CCOCC3)c(OC)c2)c1CC(=O)N(CCOC)CCOC
#
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
 ET3  ET3  2-[2-ethyl-6-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]carbonyl-3,5-bis(oxidanyl)phenyl]-~{N},~{N}-bis(2-methoxyethyl)ethanamide  ligand  83  41  .  2022-03-18  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ET3
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
 ET3  C10  C  CR16  0  -0.273  -0.6009  36.5592  21.5343
 ET3  C13  C  CR6   0   0.315   0.1501  38.1860  23.6696
 ET3  C15  C  CH3   0  -0.452   0.1913  38.7633  25.9680
 ET3  C17  C  CR6   0  -0.251  -0.9702  33.8986  24.1993
 ET3  C20  C  CR6   0   0.370  -0.4919  32.2289  26.3840
 ET3  C21  C  CR6   0  -0.021   0.6013  32.8504  25.7552
 ET3  C22  C  CH2   0  -0.528   1.9906  32.4853  26.2203
 ET3  C24  C  CR6   0   0.157   0.3483  33.6972  24.6807
 ET3  C26  C  C     0   0.617   2.2397  35.3820  24.7471
 ET3  C28  C  CH2   0  -0.368   4.1099  36.9147  24.9174
 ET3  C02  C  CH2   0  -0.188   5.0404  42.4716  23.0378
 ET3  C03  C  CH2   0  -0.304   3.8390  42.6877  22.1373
 ET3  C05  C  CH2   0  -0.290   1.9939  41.5981  21.0666
 ET3  C06  C  CH2   0  -0.222   1.1737  40.3350  20.9172
 ET3  C08  C  CR6   0   0.334   0.3204  38.6350  22.3411
 ET3  C09  C  CR16  0  -0.386  -0.0731  37.8198  21.2891
 ET3  C11  C  CR6   0  -0.064  -0.7131  36.0898  22.8350
 ET3  C12  C  CR16  0  -0.395  -0.3475  36.9172  23.9031
 ET3  C16  C  C     0   0.385  -1.3489  34.7765  23.0757
 ET3  C18  C  CR6   0   0.357  -2.0225  33.1592  24.7921
 ET3  C19  C  CR16  0  -0.492  -1.7836  32.3785  25.9110
 ET3  C23  C  CH3   0  -0.656   2.4986  31.1960  25.5731
 ET3  C25  C  CH2   0  -0.772   1.5401  34.2770  23.9625
 ET3  C29  C  CH2   0  -0.126   5.2881  36.3010  25.6493
 ET3  C31  C  CH3   0  -0.391   5.8841  34.6827  27.2182
 ET3  C32  C  CH2   0  -0.375   3.8559  35.5437  22.8795
 ET3  C33  C  CH2   0  -0.124   3.2401  36.3847  21.7736
 ET3  C35  C  CH3   0  -0.404   3.2240  36.6591  19.4548
 ET3  C40  C  CH2   0  -0.311   4.1500  40.5064  21.2583
 ET3  C41  C  CH2   0  -0.186   5.3455  40.3376  22.1773
 ET3  N04  N  NT    0  -0.410   3.1952  41.4193  21.8516
 ET3  N27  N  NT    0  -0.459   3.3408  35.9277  24.1799
 ET3  O01  O  O2    0  -0.483   5.9631  41.5696  22.4658
 ET3  O07  O  O2    0  -0.445   0.8595  39.8516  22.2113
 ET3  O14  O  O2    0  -0.464   0.4939  39.0699  24.6197
 ET3  O30  O  O2    0  -0.469   4.8322  35.3645  26.5864
 ET3  O34  O  O2    0  -0.477   3.8013  35.9962  20.5506
 ET3  O36  O  O     0  -0.481   1.8265  35.7323  25.8401
 ET3  O37  O  OH1   0  -0.616  -0.2324  31.4439  27.4391
 ET3  O38  O  OH1   0  -0.631  -3.2791  33.1891  24.3400
 ET3  O39  O  O     0  -0.461  -2.2889  34.4570  22.3447
 ET3  H1   H  HCR6  0   0.264  -0.8996  35.9404  20.6991
 ET3  H2   H  HCH3  0   0.257   0.4834  39.6326  26.5523
 ET3  H3   H  HCH3  0   0.226  -0.8786  38.5874  26.1113
 ET3  H4   H  HCH3  0   0.241   0.7472  37.8943  26.3212
 ET3  H5   H  HCH2  0   0.248   1.9937  32.3631  27.3044
 ET3  H6   H  HCH2  0   0.256   2.7037  33.2849  26.0329
 ET3  H7   H  HCH2  0   0.248   4.5006  37.6563  24.2169
 ET3  H8   H  HCH2  0   0.269   3.4567  37.4457  25.6066
 ET3  H9   H  HCH2  0   0.237   5.5631  43.4156  23.1986
 ET3  H10  H  HCH2  0   0.201   4.6998  42.1022  24.0154
 ET3  H11  H  HCH2  0   0.198   4.1580  43.2061  21.2160
 ET3  H12  H  HCH2  0   0.244   3.1316  43.3456  22.6486
 ET3  H13  H  HCH2  0   0.210   2.2032  41.9666  20.0476
 ET3  H14  H  HCH2  0   0.247   1.3831  42.3638  21.5522
 ET3  H15  H  HCH2  0   0.252   0.2627  40.5672  20.3551
 ET3  H16  H  HCH2  0   0.221   1.7189  39.5781  20.3429
 ET3  H17  H  HCR6  0   0.286   0.0233  38.1514  20.2646
 ET3  H18  H  HCR6  0   0.294  -0.4852  36.5616  24.9143
 ET3  H19  H  HCR6  0   0.278  -2.6087  31.8494  26.3746
 ET3  H20  H  HCH3  0   0.231   3.4942  30.9468  25.9419
 ET3  H21  H  HCH3  0   0.229   1.8421  30.3533  25.7899
 ET3  H22  H  HCH3  0   0.222   2.5635  31.2933  24.4878
 ET3  H23  H  HCH2  0   0.302   2.2557  33.4691  23.7851
 ET3  H24  H  HCH2  0   0.307   1.2759  34.6289  22.9666
 ET3  H25  H  HCH2  0   0.199   5.9683  35.8252  24.9268
 ET3  H26  H  HCH2  0   0.212   5.8603  37.1070  26.1311
 ET3  H27  H  HCH3  0   0.232   5.4512  33.9718  27.9211
 ET3  H28  H  HCH3  0   0.203   6.5030  34.1292  26.5017
 ET3  H29  H  HCH3  0   0.203   6.5422  35.3619  27.7733
 ET3  H30  H  HCH2  0   0.267   3.6824  34.4855  22.6868
 ET3  H31  H  HCH2  0   0.275   4.9397  35.6751  22.8838
 ET3  H32  H  HCH2  0   0.191   3.4212  37.4522  21.9733
 ET3  H33  H  HCH2  0   0.215   2.1505  36.2541  21.7706
 ET3  H34  H  HCH3  0   0.243   3.6914  36.2827  18.5462
 ET3  H35  H  HCH3  0   0.208   2.1440  36.4831  19.3925
 ET3  H36  H  HCH3  0   0.202   3.3832  37.7443  19.4979
 ET3  H37  H  HCH2  0   0.227   3.6957  39.5228  21.1210
 ET3  H38  H  HCH2  0   0.204   4.4850  40.8458  20.2623
 ET3  H39  H  HCH2  0   0.196   5.0163  39.8458  23.1054
 ET3  H40  H  HCH2  0   0.240   6.0930  39.6977  21.7061
 ET3  H42  H  HOH1  0   0.481  -1.0468  31.0626  27.7874
 ET3  H43  H  HOH1  0   0.477  -3.2651  33.5971  23.4506

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
 ET3  C35  O34  single    1.405  0.020  1.405
 ET3  O34  C33  single    1.401  0.020  1.401
 ET3  C06  C05  single    1.513  0.020  1.513
 ET3  C06  O07  single    1.417  0.020  1.417
 ET3  C05  N04  single    1.446  0.020  1.446
 ET3  C09  C10  aromatic  1.388  0.020  1.388
 ET3  C09  C08  aromatic  1.388  0.020  1.388
 ET3  C10  C11  aromatic  1.387  0.020  1.387
 ET3  C40  N04  single    1.448  0.020  1.448
 ET3  C40  C41  single    1.517  0.020  1.517
 ET3  C03  N04  single    1.451  0.020  1.451
 ET3  C03  C02  single    1.517  0.020  1.517
 ET3  O39  C16  double    1.233  0.020  1.233
 ET3  C33  C32  single    1.520  0.020  1.520
 ET3  O07  C08  single    1.337  0.020  1.337
 ET3  C08  C13  aromatic  1.413  0.020  1.413
 ET3  C41  O01  single    1.408  0.020  1.408
 ET3  C11  C16  single    1.479  0.020  1.479
 ET3  C11  C12  aromatic  1.400  0.020  1.400
 ET3  O01  C02  single    1.411  0.020  1.411
 ET3  C16  C17  single    1.475  0.020  1.475
 ET3  C32  N27  single    1.451  0.020  1.451
 ET3  C13  C12  aromatic  1.383  0.020  1.383
 ET3  C13  O14  single    1.342  0.020  1.342
 ET3  C25  C24  single    1.507  0.020  1.507
 ET3  C25  C26  single    1.525  0.020  1.525
 ET3  C17  C24  aromatic  1.418  0.020  1.418
 ET3  C17  C18  aromatic  1.416  0.020  1.416
 ET3  O38  C18  single    1.336  0.020  1.336
 ET3  N27  C26  single    1.353  0.020  1.353
 ET3  N27  C28  single    1.452  0.020  1.452
 ET3  C24  C21  aromatic  1.391  0.020  1.391
 ET3  O14  C15  single    1.415  0.020  1.415
 ET3  C18  C19  aromatic  1.385  0.020  1.385
 ET3  C26  O36  double    1.220  0.020  1.220
 ET3  C28  C29  single    1.517  0.020  1.517
 ET3  C29  O30  single    1.401  0.020  1.401
 ET3  C23  C22  single    1.530  0.020  1.530
 ET3  C21  C22  single    1.510  0.020  1.510
 ET3  C21  C20  aromatic  1.406  0.020  1.406
 ET3  C19  C20  aromatic  1.384  0.020  1.384
 ET3  O30  C31  single    1.404  0.020  1.404
 ET3  C20  O37  single    1.340  0.020  1.340
 ET3  C10  H1   single    0.930  0.020  1.080
 ET3  C15  H2   single    0.970  0.020  1.090
 ET3  C15  H3   single    0.970  0.020  1.090
 ET3  C15  H4   single    0.970  0.020  1.090
 ET3  C22  H5   single    0.970  0.020  1.090
 ET3  C22  H6   single    0.970  0.020  1.090
 ET3  C28  H7   single    0.970  0.020  1.090
 ET3  C28  H8   single    0.970  0.020  1.090
 ET3  C02  H9   single    0.970  0.020  1.090
 ET3  C02  H10  single    0.970  0.020  1.090
 ET3  C03  H11  single    0.970  0.020  1.090
 ET3  C03  H12  single    0.970  0.020  1.090
 ET3  C05  H13  single    0.970  0.020  1.090
 ET3  C05  H14  single    0.970  0.020  1.090
 ET3  C06  H15  single    0.970  0.020  1.090
 ET3  C06  H16  single    0.970  0.020  1.090
 ET3  C09  H17  single    0.930  0.020  1.080
 ET3  C12  H18  single    0.930  0.020  1.080
 ET3  C19  H19  single    0.930  0.020  1.080
 ET3  C23  H20  single    0.970  0.020  1.090
 ET3  C23  H21  single    0.970  0.020  1.090
 ET3  C23  H22  single    0.970  0.020  1.090
 ET3  C25  H23  single    0.970  0.020  1.090
 ET3  C25  H24  single    0.970  0.020  1.090
 ET3  C29  H25  single    0.970  0.020  1.090
 ET3  C29  H26  single    0.970  0.020  1.090
 ET3  C31  H27  single    0.970  0.020  1.090
 ET3  C31  H28  single    0.970  0.020  1.090
 ET3  C31  H29  single    0.970  0.020  1.090
 ET3  C32  H30  single    0.970  0.020  1.090
 ET3  C32  H31  single    0.970  0.020  1.090
 ET3  C33  H32  single    0.970  0.020  1.090
 ET3  C33  H33  single    0.970  0.020  1.090
 ET3  C35  H34  single    0.970  0.020  1.090
 ET3  C35  H35  single    0.970  0.020  1.090
 ET3  C35  H36  single    0.970  0.020  1.090
 ET3  C40  H37  single    0.970  0.020  1.090
 ET3  C40  H38  single    0.970  0.020  1.090
 ET3  C41  H39  single    0.970  0.020  1.090
 ET3  C41  H40  single    0.970  0.020  1.090
 ET3  O37  H42  single    0.850  0.020  0.980
 ET3  O38  H43  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
 ET3  H1   C10  C11  120.53  3.000
 ET3  H1   C10  C09  119.21  3.000
 ET3  C11  C10  C09  120.24  3.000
 ET3  O14  C13  C12  125.23  3.000
 ET3  O14  C13  C08  115.17  3.000
 ET3  C12  C13  C08  119.59  3.000
 ET3  H4   C15  H3   109.16  3.000
 ET3  H4   C15  H2   109.03  3.000
 ET3  H3   C15  H2   108.73  3.000
 ET3  H4   C15  O14  111.85  3.000
 ET3  H3   C15  O14  111.64  3.000
 ET3  H2   C15  O14  106.33  3.000
 ET3  C18  C17  C16  116.02  3.000
 ET3  C18  C17  C24  118.34  3.000
 ET3  C16  C17  C24  125.58  3.000
 ET3  O37  C20  C19  120.87  3.000
 ET3  O37  C20  C21  117.41  3.000
 ET3  C19  C20  C21  121.68  3.000
 ET3  C24  C21  C22  123.53  3.000
 ET3  C22  C21  C20  118.09  3.000
 ET3  C24  C21  C20  118.23  3.000
 ET3  H6   C22  H5   104.58  3.000
 ET3  H6   C22  C23  109.21  3.000
 ET3  H5   C22  C23  108.97  3.000
 ET3  H6   C22  C21  111.87  3.000
 ET3  H5   C22  C21  109.62  3.000
 ET3  C23  C22  C21  112.28  3.000
 ET3  C25  C24  C21  117.28  3.000
 ET3  C21  C24  C17  121.18  3.000
 ET3  C25  C24  C17  121.25  3.000
 ET3  O36  C26  N27  122.36  3.000
 ET3  O36  C26  C25  120.91  3.000
 ET3  N27  C26  C25  116.72  3.000
 ET3  H8   C28  H7   106.84  3.000
 ET3  H8   C28  N27  109.60  3.000
 ET3  H7   C28  N27  108.97  3.000
 ET3  H8   C28  C29  110.99  3.000
 ET3  H7   C28  C29  107.84  3.000
 ET3  N27  C28  C29  112.42  3.000
 ET3  H10  C02  H9   107.95  3.000
 ET3  H10  C02  O01  110.38  3.000
 ET3  H9   C02  O01  107.43  3.000
 ET3  H10  C02  C03  109.30  3.000
 ET3  H9   C02  C03  110.10  3.000
 ET3  O01  C02  C03  111.61  3.000
 ET3  H12  C03  H11  107.14  3.000
 ET3  H12  C03  N04  109.34  3.000
 ET3  H11  C03  N04  111.98  3.000
 ET3  H12  C03  C02  108.70  3.000
 ET3  H11  C03  C02  109.48  3.000
 ET3  N04  C03  C02  110.11  3.000
 ET3  H14  C05  H13  106.39  3.000
 ET3  H14  C05  N04  108.03  3.000
 ET3  H13  C05  N04  112.64  3.000
 ET3  H14  C05  C06  109.00  3.000
 ET3  H13  C05  C06  106.88  3.000
 ET3  N04  C05  C06  113.61  3.000
 ET3  H16  C06  H15  106.94  3.000
 ET3  H16  C06  O07  110.70  3.000
 ET3  H15  C06  O07  110.89  3.000
 ET3  H16  C06  C05  111.02  3.000
 ET3  H15  C06  C05  108.93  3.000
 ET3  O07  C06  C05  108.35  3.000
 ET3  O07  C08  C09  125.12  3.000
 ET3  O07  C08  C13  115.41  3.000
 ET3  C09  C08  C13  119.47  3.000
 ET3  H17  C09  C08  120.85  3.000
 ET3  H17  C09  C10  118.67  3.000
 ET3  C08  C09  C10  120.48  3.000
 ET3  C16  C11  C12  120.87  3.000
 ET3  C12  C11  C10  119.62  3.000
 ET3  C16  C11  C10  119.20  3.000
 ET3  H18  C12  C11  119.09  3.000
 ET3  H18  C12  C13  120.38  3.000
 ET3  C11  C12  C13  120.51  3.000
 ET3  O39  C16  C11  117.48  3.000
 ET3  C11  C16  C17  122.82  3.000
 ET3  O39  C16  C17  119.54  3.000
 ET3  O38  C18  C19  116.64  3.000
 ET3  C19  C18  C17  120.28  3.000
 ET3  O38  C18  C17  123.07  3.000
 ET3  H19  C19  C18  119.28  3.000
 ET3  H19  C19  C20  120.76  3.000
 ET3  C18  C19  C20  119.87  3.000
 ET3  H22  C23  H21  107.61  3.000
 ET3  H22  C23  H20  107.59  3.000
 ET3  H21  C23  H20  107.82  3.000
 ET3  H22  C23  C22  111.43  3.000
 ET3  H21  C23  C22  111.56  3.000
 ET3  H20  C23  C22  110.65  3.000
 ET3  H24  C25  H23  104.43  3.000
 ET3  H24  C25  C26  110.35  3.000
 ET3  H23  C25  C26  108.57  3.000
 ET3  H24  C25  C24  111.61  3.000
 ET3  H23  C25  C24  108.08  3.000
 ET3  C26  C25  C24  113.34  3.000
 ET3  H26  C29  H25  106.43  3.000
 ET3  H26  C29  O30  111.48  3.000
 ET3  H25  C29  O30  110.56  3.000
 ET3  H26  C29  C28  108.61  3.000
 ET3  H25  C29  C28  109.78  3.000
 ET3  O30  C29  C28  109.90  3.000
 ET3  H29  C31  H28  107.73  3.000
 ET3  H29  C31  H27  108.43  3.000
 ET3  H28  C31  H27  108.45  3.000
 ET3  H29  C31  O30  112.13  3.000
 ET3  H28  C31  O30  111.96  3.000
 ET3  H27  C31  O30  108.03  3.000
 ET3  H31  C32  H30  106.00  3.000
 ET3  H31  C32  N27  108.49  3.000
 ET3  H30  C32  N27  111.04  3.000
 ET3  H31  C32  C33  109.79  3.000
 ET3  H30  C32  C33  110.14  3.000
 ET3  N27  C32  C33  111.23  3.000
 ET3  H33  C33  H32  106.21  3.000
 ET3  H33  C33  O34  111.25  3.000
 ET3  H32  C33  O34  111.19  3.000
 ET3  H33  C33  C32  109.78  3.000
 ET3  H32  C33  C32  109.75  3.000
 ET3  O34  C33  C32  108.64  3.000
 ET3  H36  C35  H35  107.69  3.000
 ET3  H36  C35  H34  108.19  3.000
 ET3  H35  C35  H34  108.66  3.000
 ET3  H36  C35  O34  112.11  3.000
 ET3  H35  C35  O34  111.93  3.000
 ET3  H34  C35  O34  108.14  3.000
 ET3  H38  C40  H37  106.84  3.000
 ET3  H38  C40  N04  112.07  3.000
 ET3  H37  C40  N04  110.18  3.000
 ET3  H38  C40  C41  109.97  3.000
 ET3  H37  C40  C41  107.68  3.000
 ET3  N04  C40  C41  109.97  3.000
 ET3  H40  C41  H39  107.88  3.000
 ET3  H40  C41  O01  107.53  3.000
 ET3  H39  C41  O01  110.45  3.000
 ET3  H40  C41  C40  110.09  3.000
 ET3  H39  C41  C40  108.95  3.000
 ET3  O01  C41  C40  111.86  3.000
 ET3  C40  N04  C05  113.78  3.000
 ET3  C40  N04  C03  109.83  3.000
 ET3  C05  N04  C03  111.56  3.000
 ET3  C32  N27  C28  116.55  3.000
 ET3  C28  N27  C26  119.47  3.000
 ET3  C32  N27  C26  123.91  3.000
 ET3  C41  O01  C02  110.82  3.000
 ET3  C08  O07  C06  119.25  3.000
 ET3  C15  O14  C13  118.47  3.000
 ET3  C31  O30  C29  112.45  3.000
 ET3  C35  O34  C33  112.68  3.000
 ET3  H42  O37  C20  110.63  3.000
 ET3  H43  O38  C18  107.67  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
 ET3  CONST_01  C13  C08  C09  C10     0.00   0.0  0
 ET3  CONST_02  C13  C12  C11  C10     0.00   0.0  0
 ET3  CONST_03  C20  C21  C24  C17     0.00   0.0  0
 ET3  CONST_04  C20  C19  C18  C17     0.00   0.0  0
 ET3  CONST_05  C18  C17  C24  C21     0.00   0.0  0
 ET3  CONST_06  C18  C19  C20  C21     0.00   0.0  0
 ET3  CONST_07  C19  C18  C17  C24     0.00   0.0  0
 ET3  CONST_08  C19  C20  C21  C24     0.00   0.0  0
 ET3  CONST_09  C11  C10  C09  C08     0.00   0.0  0
 ET3  CONST_10  C11  C12  C13  C08     0.00   0.0  0
 ET3  CONST_11  C12  C11  C10  C09     0.00   0.0  0
 ET3  CONST_12  C12  C13  C08  C09     0.00   0.0  0
 ET3  CONST_13  O07  C08  C09  C10   180.00   0.0  0
 ET3  CONST_14  C16  C11  C12  C13   180.00   0.0  0
 ET3  CONST_15  C22  C21  C24  C17   180.00   0.0  0
 ET3  CONST_16  C25  C24  C21  C20   180.00   0.0  0
 ET3  CONST_17  O38  C18  C19  C20   180.00   0.0  0
 ET3  CONST_18  C16  C17  C24  C21   180.00   0.0  0
 ET3  CONST_19  C19  C20  C21  C22   180.00   0.0  0
 ET3  CONST_20  O38  C18  C17  C24   180.00   0.0  0
 ET3  CONST_21  O37  C20  C21  C24   180.00   0.0  0
 ET3  CONST_22  C16  C11  C10  C09   180.00   0.0  0
 ET3  CONST_23  O14  C13  C08  C09   180.00   0.0  0
 ET3  CONST_24  O14  C13  C12  C11   180.00   0.0  0
 ET3  CONST_25  O07  C08  C13  C12   180.00   0.0  0
 ET3  CONST_26  C19  C18  C17  C16   180.00   0.0  0
 ET3  CONST_27  C25  C24  C17  C18   180.00   0.0  0
 ET3  CONST_28  O37  C20  C19  C18   180.00   0.0  0
 ET3  CONST_29  H18  C12  C11  C10   180.00   0.0  0
 ET3  CONST_30  H17  C09  C08  C13   180.00   0.0  0
 ET3  CONST_31  H19  C19  C18  C17   180.00   0.0  0
 ET3  CONST_32  H1   C10  C09  C08   180.00   0.0  0
 ET3  CONST_33  C25  C26  N27  C28   180.00   0.0  0
 ET3  CONST_34  O36  C26  N27  C28     0.00   0.0  0
 ET3  CONST_35  C32  N27  C26  C25     0.00   0.0  0
 ET3  CONST_36  O36  C26  N27  C32   180.00   0.0  0
 ET3  Var_01    C40  N04  C03  C02   -56.67  30.0  1
 ET3  Var_02    C40  C41  O01  C02    56.95  30.0  1
 ET3  Var_03    C41  C40  N04  C03    56.54  30.0  1
 ET3  Var_04    O01  C41  C40  N04   -57.13  30.0  1
 ET3  Var_05    O01  C02  C03  N04    57.04  30.0  1
 ET3  Var_06    C17  C16  C11  C10   149.20  30.0  2
 ET3  Var_07    C11  C16  C17  C24   -38.65  30.0  2
 ET3  Var_08    H9   C02  O01  C41  -177.63  30.0  1
 ET3  Var_09    C08  C13  O14  C15   171.93  30.0  1
 ET3  Var_10    C26  C25  C24  C17   111.90  30.0  2
 ET3  Var_11    C23  C22  C21  C20    82.71  30.0  2
 ET3  Var_12    C06  C05  N04  C03  -171.31  30.0  1
 ET3  Var_13    C09  C08  O07  C06    -5.73  30.0  2
 ET3  Var_14    N27  C26  C25  C24   178.35  30.0  3
 ET3  Var_15    O07  C06  C05  N04    56.51  30.0  1
 ET3  Var_16    H2   C15  O14  C13  -175.89  30.0  3
 ET3  Var_17    H20  C23  C22  C21  -178.88  30.0  3
 ET3  Var_18    H15  C06  O07  C08    70.89  30.0  1
 ET3  Var_19    C33  C32  N27  C26    89.74  30.0  2
 ET3  Var_20    C29  C28  N27  C26    95.63  30.0  3
 ET3  Var_21    O34  C33  C32  N27   178.34  30.0  1
 ET3  Var_22    O30  C29  C28  N27   -61.35  30.0  3
 ET3  Var_23    H27  C31  O30  C29  -179.54  30.0  3
 ET3  Var_24    H25  C29  O30  C31    53.74  30.0  1
 ET3  Var_25    H34  C35  O34  C33  -178.37  30.0  3
 ET3  Var_26    H32  C33  O34  C35   -63.20  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
 ET3  plan-1  C17  0.020
 ET3  plan-1  C20  0.020
 ET3  plan-1  C21  0.020
 ET3  plan-1  C22  0.020
 ET3  plan-1  C24  0.020
 ET3  plan-1  C16  0.020
 ET3  plan-1  C18  0.020
 ET3  plan-1  C19  0.020
 ET3  plan-1  C25  0.020
 ET3  plan-1  O37  0.020
 ET3  plan-1  O38  0.020
 ET3  plan-1  H19  0.020
 ET3  plan-2  C10  0.020
 ET3  plan-2  C13  0.020
 ET3  plan-2  C08  0.020
 ET3  plan-2  C09  0.020
 ET3  plan-2  C11  0.020
 ET3  plan-2  C12  0.020
 ET3  plan-2  C16  0.020
 ET3  plan-2  O07  0.020
 ET3  plan-2  O14  0.020
 ET3  plan-2  H1   0.020
 ET3  plan-2  H17  0.020
 ET3  plan-2  H18  0.020
 ET3  plan-3  C26  0.020
 ET3  plan-3  C28  0.020
 ET3  plan-3  C25  0.020
 ET3  plan-3  C32  0.020
 ET3  plan-3  N27  0.020
 ET3  plan-3  O36  0.020
 ET3  plan-4  C17  0.020
 ET3  plan-4  C11  0.020
 ET3  plan-4  C16  0.020
 ET3  plan-4  O39  0.020

