# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 00:51:44 2020
#   Inital geometry file: a 169 line input string
#   Ligand name: 3-[(~{E})-5-oxidanyl-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)N1CCN(CC1)c2ccc(cc2)/C(c3cccc(O)c3)=C(/CCCO)c4ccccc4
#
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
 9S6  9S6  3-[(~{E})-5-oxidanyl-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenol  ligand  70  34  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_9S6
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
 9S6  C12   C  CR16  0  -0.279   0.0771   0.7713  -1.0188
 9S6  C13   C  CR6   0   0.009  -0.6263   0.1404   0.0094
 9S6  C14   C  CR16  0  -0.272   0.1194  -0.3772   1.0625
 9S6  C17   C  CR6   0   0.035  -2.7653   1.3939  -0.2667
 9S6  C18   C  CR16  0  -0.426  -2.4760   2.4788   0.5602
 9S6  C22   C  CR16  0  -0.319  -3.6334   1.5719  -1.3411
 9S6  C24   C  C     0   0.080  -2.8064  -1.0402   0.2173
 9S6  C25   C  CH2   0  -0.529  -4.3044  -1.0721   0.3639
 9S6  C26   C  CH2   0  -0.452  -5.0048  -1.8178  -0.7718
 9S6  C27   C  CH2   0  -0.140  -6.5115  -1.7587  -0.6182
 9S6  C29   C  CR6   0   0.042  -2.1370  -2.3604   0.3219
 9S6  C30   C  CR16  0  -0.308  -2.3378  -3.1842   1.4289
 9S6  C31   C  CR16  0  -0.240  -1.7252  -4.4271   1.5109
 9S6  C32   C  CR16  0  -0.271  -0.9148  -4.8762   0.4769
 9S6  C34   C  CR16  0  -0.271  -1.3281  -2.8270  -0.7147
 9S6  C01   C  CH3   0  -0.661   8.6674   0.0894  -0.8984
 9S6  C03   C  CH3   0  -0.679   8.0530   2.3553   0.0013
 9S6  C05   C  CH2   0  -0.278   5.6904   0.7710   1.2739
 9S6  C06   C  CH2   0  -0.309   4.3186   0.1179   1.2700
 9S6  C08   C  CH2   0  -0.300   4.3389   0.1831  -1.1314
 9S6  C09   C  CH2   0  -0.290   5.7079   0.8354  -1.0997
 9S6  C10   C  CR6   0   0.355   2.2092   0.3357   0.0546
 9S6  C11   C  CR16  0  -0.317   1.4547   0.8612  -1.0072
 9S6  C15   C  CR16  0  -0.347   1.5034  -0.2902   1.0894
 9S6  C16   C  C     0   0.028  -2.1062   0.0875  -0.0107
 9S6  C19   C  CR6   0   0.376  -3.0655   3.7178   0.3372
 9S6  C20   C  CR16  0  -0.350  -3.9426   3.8874  -0.7335
 9S6  C21   C  CR16  0  -0.229  -4.2142   2.8139  -1.5647
 9S6  C33   C  CR16  0  -0.241  -0.7227  -4.0722  -0.6398
 9S6  N04   N  NT    0  -0.423   6.4348   0.4243   0.0829
 9S6  N07   N  NT    0  -0.518   3.5908   0.4924   0.0767
 9S6  O23   O  OH1   0  -0.635  -2.8220   4.7877   1.1218
 9S6  O28   O  OH1   0  -0.675  -7.1135  -2.4621  -1.6837
 9S6  H121  H  HCR6  0   0.242  -0.4647   1.2078  -1.8496
 9S6  H141  H  HCR6  0   0.244  -0.3864  -0.8634   1.8873
 9S6  H181  H  HCR6  0   0.262  -1.7840   2.3501   1.3861
 9S6  H221  H  HCR6  0   0.248  -3.8444   0.7474  -2.0094
 9S6  H252  H  HCH2  0   0.245  -4.5558  -1.5627   1.3108
 9S6  H251  H  HCH2  0   0.247  -4.7000  -0.0585   0.4369
 9S6  H261  H  HCH2  0   0.229  -4.7161  -1.3806  -1.7319
 9S6  H262  H  HCH2  0   0.232  -4.6791  -2.8615  -0.7895
 9S6  H272  H  HCH2  0   0.189  -6.7919  -2.1867   0.3541
 9S6  H271  H  HCH2  0   0.189  -6.8317  -0.7077  -0.6027
 9S6  H301  H  HCR6  0   0.249  -2.9650  -2.8488   2.2464
 9S6  H311  H  HCR6  0   0.253  -1.8828  -5.0473   2.3842
 9S6  H321  H  HCR6  0   0.253  -0.4416  -5.8477   0.5381
 9S6  H341  H  HCR6  0   0.246  -1.1779  -2.2078  -1.5900
 9S6  H013  H  HCH3  0   0.219   8.4339   0.3885  -1.9216
 9S6  H011  H  HCH3  0   0.229   9.7282   0.2885  -0.7418
 9S6  H012  H  HCH3  0   0.228   8.5091  -0.9862  -0.8136
 9S6  H021  H  HCH1  0   0.224   8.1939   0.5417   1.1176
 9S6  H032  H  HCH3  0   0.219   7.8209   2.7160  -1.0028
 9S6  H031  H  HCH3  0   0.231   7.4413   2.9175   0.7081
 9S6  H033  H  HCH3  0   0.231   9.0959   2.6027   0.2032
 9S6  H051  H  HCH2  0   0.194   5.5558   1.8587   1.3954
 9S6  H052  H  HCH2  0   0.236   6.2349   0.4156   2.1522
 9S6  H061  H  HCH2  0   0.210   4.4297  -0.9736   1.3587
 9S6  H062  H  HCH2  0   0.248   3.7796   0.4652   2.1521
 9S6  H081  H  HCH2  0   0.252   3.8075   0.5433  -2.0095
 9S6  H082  H  HCH2  0   0.214   4.4574  -0.9047  -1.2441
 9S6  H092  H  HCH2  0   0.240   6.2469   0.5209  -1.9951
 9S6  H091  H  HCH2  0   0.198   5.5791   1.9279  -1.1628
 9S6  H111  H  HCR6  0   0.256   1.9460   1.3772  -1.8215
 9S6  H151  H  HCR6  0   0.261   2.0249  -0.7244   1.9310
 9S6  H201  H  HCR6  0   0.261  -4.3976   4.8542  -0.9103
 9S6  H211  H  HCR6  0   0.256  -4.8851   2.9491  -2.4033
 9S6  H331  H  HCR6  0   0.252  -0.1028  -4.4179  -1.4572
 9S6  H231  H  HOH1  0   0.473  -2.2055   4.5568   1.8257
 9S6  H281  H  HOH1  0   0.452  -8.0672  -2.4023  -1.5799
 9S6  C02   C  CH1   0  -0.083   7.8336   0.8456   0.1289

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
 9S6  C12  C13   aromatic  1.396  0.020  1.396
 9S6  C12  C11   aromatic  1.381  0.020  1.381
 9S6  C13  C14   aromatic  1.390  0.020  1.390
 9S6  C13  C16   single    1.481  0.020  1.481
 9S6  C14  C15   aromatic  1.387  0.020  1.387
 9S6  C17  C18   aromatic  1.394  0.020  1.394
 9S6  C17  C22   aromatic  1.393  0.020  1.393
 9S6  C17  C16   single    1.486  0.020  1.486
 9S6  C18  C19   aromatic  1.390  0.020  1.390
 9S6  C22  C21   aromatic  1.389  0.020  1.389
 9S6  C24  C25   single    1.505  0.020  1.505
 9S6  C24  C29   single    1.484  0.020  1.484
 9S6  C24  C16   double    1.347  0.020  1.347
 9S6  C25  C26   single    1.529  0.020  1.529
 9S6  C26  C27   single    1.516  0.020  1.516
 9S6  C27  O28   single    1.412  0.020  1.412
 9S6  C29  C30   aromatic  1.394  0.020  1.394
 9S6  C29  C34   aromatic  1.395  0.020  1.395
 9S6  C30  C31   aromatic  1.388  0.020  1.388
 9S6  C31  C32   aromatic  1.388  0.020  1.388
 9S6  C32  C33   aromatic  1.389  0.020  1.389
 9S6  C34  C33   aromatic  1.387  0.020  1.387
 9S6  C01  C02   single    1.524  0.020  1.524
 9S6  C02  C03   single    1.531  0.020  1.531
 9S6  C02  N04   single    1.462  0.020  1.462
 9S6  C05  C06   single    1.519  0.020  1.519
 9S6  C05  N04   single    1.447  0.020  1.447
 9S6  C06  N07   single    1.447  0.020  1.447
 9S6  C08  C09   single    1.517  0.020  1.517
 9S6  C08  N07   single    1.454  0.020  1.454
 9S6  C09  N04   single    1.448  0.020  1.448
 9S6  C10  C11   aromatic  1.404  0.020  1.404
 9S6  C10  C15   aromatic  1.400  0.020  1.400
 9S6  C10  N07   single    1.391  0.020  1.391
 9S6  C19  C20   aromatic  1.394  0.020  1.394
 9S6  C19  O23   single    1.349  0.020  1.349
 9S6  C20  C21   aromatic  1.385  0.020  1.385
 9S6  C12  H121  single    0.930  0.020  1.080
 9S6  C14  H141  single    0.930  0.020  1.080
 9S6  C18  H181  single    0.930  0.020  1.080
 9S6  C22  H221  single    0.930  0.020  1.080
 9S6  C25  H252  single    0.970  0.020  1.090
 9S6  C25  H251  single    0.970  0.020  1.090
 9S6  C26  H261  single    0.970  0.020  1.090
 9S6  C26  H262  single    0.970  0.020  1.090
 9S6  C27  H272  single    0.970  0.020  1.090
 9S6  C27  H271  single    0.970  0.020  1.090
 9S6  C30  H301  single    0.930  0.020  1.080
 9S6  C31  H311  single    0.930  0.020  1.080
 9S6  C32  H321  single    0.930  0.020  1.080
 9S6  C34  H341  single    0.930  0.020  1.080
 9S6  C01  H013  single    0.970  0.020  1.090
 9S6  C01  H011  single    0.970  0.020  1.090
 9S6  C01  H012  single    0.970  0.020  1.090
 9S6  C02  H021  single    0.970  0.020  1.090
 9S6  C03  H032  single    0.970  0.020  1.090
 9S6  C03  H031  single    0.970  0.020  1.090
 9S6  C03  H033  single    0.970  0.020  1.090
 9S6  C05  H051  single    0.970  0.020  1.090
 9S6  C05  H052  single    0.970  0.020  1.090
 9S6  C06  H061  single    0.970  0.020  1.090
 9S6  C06  H062  single    0.970  0.020  1.090
 9S6  C08  H081  single    0.970  0.020  1.090
 9S6  C08  H082  single    0.970  0.020  1.090
 9S6  C09  H092  single    0.970  0.020  1.090
 9S6  C09  H091  single    0.970  0.020  1.090
 9S6  C11  H111  single    0.930  0.020  1.080
 9S6  C15  H151  single    0.930  0.020  1.080
 9S6  C20  H201  single    0.930  0.020  1.080
 9S6  C21  H211  single    0.930  0.020  1.080
 9S6  C33  H331  single    0.930  0.020  1.080
 9S6  O23  H231  single    0.850  0.020  0.980
 9S6  O28  H281  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
 9S6  H121  C12  C11   118.63  3.000
 9S6  H121  C12  C13   119.65  3.000
 9S6  C11   C12  C13   121.72  3.000
 9S6  C16   C13  C14   122.20  3.000
 9S6  C16   C13  C12   120.63  3.000
 9S6  C14   C13  C12   117.11  3.000
 9S6  H141  C14  C15   118.65  3.000
 9S6  H141  C14  C13   119.58  3.000
 9S6  C15   C14  C13   121.77  3.000
 9S6  C16   C17  C22   121.46  3.000
 9S6  C16   C17  C18   119.34  3.000
 9S6  C22   C17  C18   119.17  3.000
 9S6  H181  C18  C19   119.88  3.000
 9S6  H181  C18  C17   119.43  3.000
 9S6  C19   C18  C17   120.69  3.000
 9S6  H221  C22  C21   120.02  3.000
 9S6  H221  C22  C17   120.04  3.000
 9S6  C21   C22  C17   119.94  3.000
 9S6  C16   C24  C29   121.49  3.000
 9S6  C16   C24  C25   123.47  3.000
 9S6  C29   C24  C25   115.03  3.000
 9S6  H251  C25  H252  105.97  3.000
 9S6  H251  C25  C26   109.69  3.000
 9S6  H252  C25  C26   108.57  3.000
 9S6  H251  C25  C24   110.35  3.000
 9S6  H252  C25  C24   108.78  3.000
 9S6  C26   C25  C24   113.20  3.000
 9S6  H262  C26  H261  106.78  3.000
 9S6  H262  C26  C27   109.57  3.000
 9S6  H261  C26  C27   109.62  3.000
 9S6  H262  C26  C25   109.95  3.000
 9S6  H261  C26  C25   109.64  3.000
 9S6  C27   C26  C25   111.17  3.000
 9S6  H271  C27  H272  106.61  3.000
 9S6  H271  C27  O28   111.28  3.000
 9S6  H272  C27  O28   111.41  3.000
 9S6  H271  C27  C26   109.18  3.000
 9S6  H272  C27  C26   109.16  3.000
 9S6  O28   C27  C26   109.15  3.000
 9S6  C34   C29  C30   118.41  3.000
 9S6  C34   C29  C24   120.45  3.000
 9S6  C30   C29  C24   121.10  3.000
 9S6  H301  C30  C31   119.21  3.000
 9S6  H301  C30  C29   119.97  3.000
 9S6  C31   C30  C29   120.82  3.000
 9S6  H311  C31  C32   120.03  3.000
 9S6  H311  C31  C30   119.76  3.000
 9S6  C32   C31  C30   120.21  3.000
 9S6  H321  C32  C33   120.29  3.000
 9S6  H321  C32  C31   120.22  3.000
 9S6  C33   C32  C31   119.48  3.000
 9S6  H341  C34  C33   119.79  3.000
 9S6  H341  C34  C29   119.33  3.000
 9S6  C33   C34  C29   120.89  3.000
 9S6  H012  C01  H011  108.07  3.000
 9S6  H012  C01  H013  108.19  3.000
 9S6  H011  C01  H013  107.02  3.000
 9S6  H012  C01  C02   110.95  3.000
 9S6  H011  C01  C02   110.17  3.000
 9S6  H013  C01  C02   112.27  3.000
 9S6  H033  C03  H031  107.42  3.000
 9S6  H033  C03  H032  107.38  3.000
 9S6  H031  C03  H032  107.84  3.000
 9S6  H033  C03  C02   110.20  3.000
 9S6  H031  C03  C02   111.95  3.000
 9S6  H032  C03  C02   111.84  3.000
 9S6  H052  C05  H051  107.04  3.000
 9S6  H052  C05  N04   109.11  3.000
 9S6  H051  C05  N04   112.95  3.000
 9S6  H052  C05  C06   108.19  3.000
 9S6  H051  C05  C06   108.31  3.000
 9S6  N04   C05  C06   111.07  3.000
 9S6  H062  C06  H061  107.50  3.000
 9S6  H062  C06  N07   109.63  3.000
 9S6  H061  C06  N07   111.95  3.000
 9S6  H062  C06  C05   107.90  3.000
 9S6  H061  C06  C05   109.57  3.000
 9S6  N07   C06  C05   110.18  3.000
 9S6  H082  C08  H081  107.30  3.000
 9S6  H082  C08  N07   110.54  3.000
 9S6  H081  C08  N07   110.42  3.000
 9S6  H082  C08  C09   109.28  3.000
 9S6  H081  C08  C09   108.39  3.000
 9S6  N07   C08  C09   110.83  3.000
 9S6  H091  C09  H092  107.24  3.000
 9S6  H091  C09  N04   112.76  3.000
 9S6  H092  C09  N04   109.90  3.000
 9S6  H091  C09  C08   108.64  3.000
 9S6  H092  C09  C08   107.74  3.000
 9S6  N04   C09  C08   110.38  3.000
 9S6  N07   C10  C15   122.64  3.000
 9S6  N07   C10  C11   120.24  3.000
 9S6  C15   C10  C11   117.07  3.000
 9S6  H111  C11  C10   120.23  3.000
 9S6  H111  C11  C12   118.54  3.000
 9S6  C10   C11  C12   121.20  3.000
 9S6  H151  C15  C10   120.77  3.000
 9S6  H151  C15  C14   118.12  3.000
 9S6  C10   C15  C14   121.11  3.000
 9S6  C24   C16  C17   122.33  3.000
 9S6  C24   C16  C13   123.17  3.000
 9S6  C17   C16  C13   114.47  3.000
 9S6  O23   C19  C20   117.63  3.000
 9S6  O23   C19  C18   122.49  3.000
 9S6  C20   C19  C18   119.88  3.000
 9S6  H201  C20  C21   120.78  3.000
 9S6  H201  C20  C19   119.87  3.000
 9S6  C21   C20  C19   119.34  3.000
 9S6  H211  C21  C20   119.33  3.000
 9S6  H211  C21  C22   119.71  3.000
 9S6  C20   C21  C22   120.97  3.000
 9S6  H331  C33  C34   119.73  3.000
 9S6  H331  C33  C32   120.08  3.000
 9S6  C34   C33  C32   120.18  3.000
 9S6  C09   N04  C05   110.25  3.000
 9S6  C09   N04  C02   115.11  3.000
 9S6  C05   N04  C02   113.42  3.000
 9S6  C10   N07  C08   118.29  3.000
 9S6  C10   N07  C06   118.92  3.000
 9S6  C08   N07  C06   111.80  3.000
 9S6  H231  O23  C19   110.50  3.000
 9S6  H281  O28  C27   108.10  3.000
 9S6  H021  C02  N04   105.26  3.000
 9S6  H021  C02  C03   107.56  3.000
 9S6  N04   C02  C03   114.76  3.000
 9S6  H021  C02  C01   106.91  3.000
 9S6  N04   C02  C01   111.06  3.000
 9S6  C03   C02  C01   110.78  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
 9S6  CONST_01  C15   C14  C13  C12     0.00   0.0  0
 9S6  CONST_02  C15   C10  C11  C12     0.00   0.0  0
 9S6  CONST_03  C10   C11  C12  C13     0.00   0.0  0
 9S6  CONST_04  C10   C15  C14  C13     0.00   0.0  0
 9S6  CONST_05  C11   C12  C13  C14     0.00   0.0  0
 9S6  CONST_06  C11   C10  C15  C14     0.00   0.0  0
 9S6  CONST_07  C20   C19  C18  C17     0.00   0.0  0
 9S6  CONST_08  C20   C21  C22  C17     0.00   0.0  0
 9S6  CONST_09  C21   C22  C17  C18     0.00   0.0  0
 9S6  CONST_10  C21   C20  C19  C18     0.00   0.0  0
 9S6  CONST_11  C19   C18  C17  C22     0.00   0.0  0
 9S6  CONST_12  C19   C20  C21  C22     0.00   0.0  0
 9S6  CONST_13  C32   C31  C30  C29     0.00   0.0  0
 9S6  CONST_14  C32   C33  C34  C29     0.00   0.0  0
 9S6  CONST_15  C33   C34  C29  C30     0.00   0.0  0
 9S6  CONST_16  C33   C32  C31  C30     0.00   0.0  0
 9S6  CONST_17  C34   C29  C30  C31     0.00   0.0  0
 9S6  CONST_18  C34   C33  C32  C31     0.00   0.0  0
 9S6  CONST_19  N07   C10  C11  C12   180.00   0.0  0
 9S6  CONST_20  N07   C10  C15  C14   180.00   0.0  0
 9S6  CONST_21  O23   C19  C18  C17   180.00   0.0  0
 9S6  CONST_22  C31   C30  C29  C24   180.00   0.0  0
 9S6  CONST_23  C33   C34  C29  C24   180.00   0.0  0
 9S6  CONST_24  C16   C13  C12  C11   180.00   0.0  0
 9S6  CONST_25  C16   C13  C14  C15   180.00   0.0  0
 9S6  CONST_26  C19   C18  C17  C16   180.00   0.0  0
 9S6  CONST_27  C21   C22  C17  C16   180.00   0.0  0
 9S6  CONST_28  O23   C19  C20  C21   180.00   0.0  0
 9S6  CONST_29  H141  C14  C13  C12   180.00   0.0  0
 9S6  CONST_30  H111  C11  C12  C13   180.00   0.0  0
 9S6  CONST_31  H151  C15  C14  C13   180.00   0.0  0
 9S6  CONST_32  H121  C12  C13  C14   180.00   0.0  0
 9S6  CONST_33  H211  C21  C22  C17   180.00   0.0  0
 9S6  CONST_34  H221  C22  C17  C18   180.00   0.0  0
 9S6  CONST_35  H201  C20  C19  C18   180.00   0.0  0
 9S6  CONST_36  H181  C18  C17  C22   180.00   0.0  0
 9S6  CONST_37  H311  C31  C30  C29   180.00   0.0  0
 9S6  CONST_38  H331  C33  C34  C29   180.00   0.0  0
 9S6  CONST_39  H341  C34  C29  C30   180.00   0.0  0
 9S6  CONST_40  H321  C32  C31  C30   180.00   0.0  0
 9S6  CONST_41  H301  C30  C31  C32   180.00   0.0  0
 9S6  Var_01    C08   N07  C06  C05    55.07  30.0  1
 9S6  Var_02    C08   C09  N04  C05   -58.10  30.0  1
 9S6  Var_03    C09   N04  C05  C06    58.47  30.0  1
 9S6  Var_04    C09   C08  N07  C06   -55.47  30.0  1
 9S6  Var_05    C11   C10  N07  C06   170.99  30.0  3
 9S6  Var_06    N07   C06  C05  N04   -56.60  30.0  1
 9S6  Var_07    N07   C08  C09  N04    56.49  30.0  1
 9S6  Var_08    C17   C16  C13  C12   -49.19  30.0  2
 9S6  Var_09    C18   C17  C16  C13   -55.78  30.0  2
 9S6  Var_10    C29   C24  C16  C13    -8.61   0.0  2
 9S6  Var_11    C30   C29  C24  C25   -54.39  30.0  2
 9S6  Var_12    C05   N04  C02  C01   161.61  30.0  3
 9S6  Var_13    H013  C01  C02  N04    70.27  30.0  3
 9S6  Var_14    H032  C03  C02  N04   -69.66  30.0  3
 9S6  Var_15    C27   C26  C25  C24  -176.97  30.0  3
 9S6  Var_16    O28   C27  C26  C25  -179.81  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
 9S6  plan-1  C12   0.020
 9S6  plan-1  C13   0.020
 9S6  plan-1  C14   0.020
 9S6  plan-1  C10   0.020
 9S6  plan-1  C11   0.020
 9S6  plan-1  C15   0.020
 9S6  plan-1  C16   0.020
 9S6  plan-1  N07   0.020
 9S6  plan-1  H121  0.020
 9S6  plan-1  H141  0.020
 9S6  plan-1  H111  0.020
 9S6  plan-1  H151  0.020
 9S6  plan-2  C17   0.020
 9S6  plan-2  C18   0.020
 9S6  plan-2  C22   0.020
 9S6  plan-2  C16   0.020
 9S6  plan-2  C19   0.020
 9S6  plan-2  C20   0.020
 9S6  plan-2  C21   0.020
 9S6  plan-2  O23   0.020
 9S6  plan-2  H181  0.020
 9S6  plan-2  H221  0.020
 9S6  plan-2  H201  0.020
 9S6  plan-2  H211  0.020
 9S6  plan-3  C24   0.020
 9S6  plan-3  C29   0.020
 9S6  plan-3  C30   0.020
 9S6  plan-3  C31   0.020
 9S6  plan-3  C32   0.020
 9S6  plan-3  C34   0.020
 9S6  plan-3  C33   0.020
 9S6  plan-3  H301  0.020
 9S6  plan-3  H311  0.020
 9S6  plan-3  H321  0.020
 9S6  plan-3  H341  0.020
 9S6  plan-3  H331  0.020
 9S6  plan-4  C13   0.020
 9S6  plan-4  C17   0.020
 9S6  plan-4  C24   0.020
 9S6  plan-4  C25   0.020
 9S6  plan-4  C29   0.020
 9S6  plan-4  C16   0.020

