# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 14:17:45 2022
#   Inital geometry file: a 189 line input string
#   Ligand name: N-(2-{[(naphthalen-2-yl)methyl][2-(4-sulfamoylphenyl)ethyl]amino}-2-oxoethyl)-N-(2-phenylethyl)-beta-alanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(CCN(Cc2ccc3ccccc3c2)C(=O)CN(CCC(O)=O)CCc4ccccc4)cc1
#
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
 U7J  U7J  N-(2-{[(naphthalen-2-yl)methyl][2-(4-sulfamoylphenyl)ethyl]amino}-2-oxoethyl)-N-(2-phenylethyl)-beta-alanine  ligand  75  41  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_U7J
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
 U7J  C10   C  C      0   0.554  -24.2160   8.6853  11.0858
 U7J  C11   C  CH2    0  -0.409  -22.0115   7.7074  11.7152
 U7J  C13   C  CH2    0  -0.442  -23.5161   9.5064  10.0045
 U7J  C14   C  CR6    0   0.113  -21.1986   8.0953  12.9220
 U7J  C39   C  C      0   0.408  -25.5218   9.2359   6.6702
 U7J  C16   C  CH2    0  -0.273  -24.7871  11.5383  10.1348
 U7J  C01   C  C1     0  -0.203  -23.9772   3.8984  15.8615
 U7J  C02   C  C1     0  -0.286  -23.7140   4.5320  14.6629
 U7J  C03   C  C      0   0.136  -24.7504   4.9880  13.8450
 U7J  C04   C  C1     0  -0.299  -26.0634   4.7793  14.2506
 U7J  C05   C  C1     0  -0.218  -26.3469   4.1429  15.4515
 U7J  C06   C  C      0  -0.224  -25.2996   3.7126  16.2496
 U7J  C07   C  CH2    0  -0.527  -24.4266   5.7630  12.6026
 U7J  C08   C  CH2    0  -0.305  -24.0482   7.1988  12.9882
 U7J  C17   C  CH2    0  -0.280  -23.9505  10.7718   8.0039
 U7J  C18   C  CH2    0  -0.515  -26.2148  12.0130   9.8625
 U7J  C19   C  CR6    0   0.128  -26.5740  13.1964  10.7141
 U7J  C20   C  CR16   0  -0.306  -26.2098  14.4871  10.3346
 U7J  C21   C  CR16   0  -0.239  -26.5127  15.5793  11.1362
 U7J  C22   C  CR16   0  -0.272  -27.1887  15.3972  12.3362
 U7J  C23   C  CR16   0  -0.238  -27.5543  14.1163  12.7276
 U7J  C24   C  CR16   0  -0.312  -27.2461  13.0272  11.9226
 U7J  C25   C  CH2    0  -0.581  -24.0701   9.6634   6.9719
 U7J  C26   C  CR16   0  -0.286  -21.1321   9.4506  13.3245
 U7J  C27   C  CR16   0  -0.297  -20.4229   9.8163  14.4332
 U7J  C28   C  CR66   0   0.101  -19.7474   8.8476  15.2151
 U7J  C29   C  CR66   0   0.136  -19.8137   7.4874  14.8209
 U7J  C30   C  CR16   0  -0.370  -20.5490   7.1446  13.6618
 U7J  C31   C  CR16   0  -0.307  -19.0175   9.1907  16.3765
 U7J  C32   C  CR16   0  -0.256  -18.3890   8.2246  17.1153
 U7J  C33   C  CR16   0  -0.256  -18.4609   6.8707  16.7266
 U7J  C34   C  CR16   0  -0.311  -19.1568   6.5107  15.6043
 U7J  N09   N  NT     0  -0.462  -23.4315   7.9504  11.9140
 U7J  N15   N  NT     0  -0.412  -24.4296  10.3852   9.3248
 U7J  N38   N  NC2    0  -0.888  -25.1983   1.3857  17.5017
 U7J  O12   O  O      0  -0.480  -25.4297   8.7015  11.2114
 U7J  O36   O  OS     0  -0.663  -24.6730   3.4378  18.7959
 U7J  O37   O  OS     0  -0.647  -27.0502   3.1060  18.0926
 U7J  O40   O  OC    -1  -0.611  -26.3682  10.1492   6.5757
 U7J  O41   O  O      0  -0.614  -25.7254   8.0159   6.5092
 U7J  S35   S  S      0   1.358  -25.6294   2.9529  17.8112
 U7J  H111  H  HCH2   0   0.273  -21.8499   6.6477  11.4953
 U7J  H112  H  HCH2   0   0.292  -21.6604   8.2518  10.8418
 U7J  H131  H  HCH2   0   0.283  -23.0817   8.8073   9.2839
 U7J  H132  H  HCH2   0   0.242  -22.6615  10.0506  10.4391
 U7J  H162  H  HCH2   0   0.236  -24.7161  11.2774  11.1923
 U7J  H161  H  HCH2   0   0.208  -24.0803  12.3701   9.9838
 U7J  H011  H  H      0   0.281  -23.1602   3.5565  16.4834
 U7J  H021  H  H      0   0.269  -22.6854   4.6851  14.3572
 U7J  H041  H  H      0   0.263  -26.8796   5.1242  13.6279
 U7J  H051  H  H      0   0.279  -27.3744   3.9947  15.7539
 U7J  H071  H  HCH2   0   0.261  -25.2753   5.7705  11.9172
 U7J  H072  H  HCH2   0   0.260  -23.5906   5.2886  12.0824
 U7J  H081  H  HCH2   0   0.266  -23.3421   7.1693  13.8200
 U7J  H082  H  HCH2   0   0.266  -24.9286   7.7309  13.3431
 U7J  H171  H  HCH2   0   0.194  -22.9108  11.1374   8.0510
 U7J  H172  H  HCH2   0   0.226  -24.5518  11.6147   7.6626
 U7J  H182  H  HCH2   0   0.239  -26.3297  12.2651   8.8058
 U7J  H181  H  HCH2   0   0.237  -26.8944  11.1835  10.0671
 U7J  H201  H  HCR6   0   0.243  -25.6867  14.6380   9.3969
 U7J  H211  H  HCR6   0   0.249  -26.2256  16.5747  10.8215
 U7J  H221  H  HCR6   0   0.250  -27.4308  16.2480  12.9602
 U7J  H231  H  HCR6   0   0.249  -28.0837  13.9638  13.6598
 U7J  H241  H  HCR6   0   0.244  -27.5360  12.0301  12.2343
 U7J  H252  H  HCH2   0   0.206  -23.4729   8.7929   7.2556
 U7J  H251  H  HCH2   0   0.225  -23.6237  10.0324   6.0409
 U7J  H261  H  HCR6   0   0.258  -21.6508  10.2044  12.7434
 U7J  H271  H  HCR6   0   0.254  -20.3728  10.8572  14.7299
 U7J  H301  H  HCR6   0   0.254  -20.6045   6.1010  13.3695
 U7J  H311  H  HCR6   0   0.254  -18.9645  10.2308  16.6757
 U7J  H321  H  HCR6   0   0.256  -17.8344   8.4964  18.0041
 U7J  H331  H  HCR6   0   0.257  -17.9625   6.1161  17.3212
 U7J  H341  H  HCR6   0   0.254  -19.2147   5.4711  15.3040
 U7J  H382  H  HNC2   0   0.416  -25.0440   0.8661  18.3612
 U7J  H381  H  HNC2   0   0.413  -25.8726   0.9027  16.9158

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
 U7J  O41  C39   deloc     1.247  0.020  1.247
 U7J  O40  C39   deloc     1.249  0.020  1.249
 U7J  C39  C25   single    1.543  0.020  1.543
 U7J  C25  C17   single    1.519  0.020  1.519
 U7J  C17  N15   single    1.457  0.020  1.457
 U7J  N15  C13   single    1.438  0.020  1.438
 U7J  N15  C16   single    1.454  0.020  1.454
 U7J  C13  C10   single    1.528  0.020  1.528
 U7J  C18  C16   single    1.529  0.020  1.529
 U7J  C18  C19   single    1.502  0.020  1.502
 U7J  C19  C24   aromatic  1.393  0.020  1.393
 U7J  C19  C20   aromatic  1.394  0.020  1.394
 U7J  C24  C23   aromatic  1.389  0.020  1.389
 U7J  C20  C21   aromatic  1.388  0.020  1.388
 U7J  C10  O12   double    1.220  0.020  1.220
 U7J  C10  N09   single    1.357  0.020  1.357
 U7J  C23  C22   aromatic  1.388  0.020  1.388
 U7J  C21  C22   aromatic  1.389  0.020  1.389
 U7J  C11  N09   single    1.454  0.020  1.454
 U7J  C11  C14   single    1.506  0.020  1.506
 U7J  N09  C08   single    1.449  0.020  1.449
 U7J  C30  C14   aromatic  1.369  0.020  1.369
 U7J  C30  C29   aromatic  1.415  0.020  1.415
 U7J  C14  C26   aromatic  1.415  0.020  1.415
 U7J  C07  C08   single    1.534  0.020  1.534
 U7J  C07  C03   single    1.500  0.020  1.500
 U7J  C34  C29   aromatic  1.414  0.020  1.414
 U7J  C34  C33   aromatic  1.369  0.020  1.369
 U7J  C29  C28   aromatic  1.418  0.020  1.418
 U7J  C26  C27   aromatic  1.366  0.020  1.366
 U7J  C03  C04   aromatic  1.390  0.020  1.390
 U7J  C03  C02   aromatic  1.397  0.020  1.397
 U7J  C33  C32   aromatic  1.410  0.020  1.410
 U7J  C28  C27   aromatic  1.416  0.020  1.416
 U7J  C28  C31   aromatic  1.414  0.020  1.414
 U7J  C04  C05   aromatic  1.388  0.020  1.388
 U7J  C02  C01   aromatic  1.381  0.020  1.381
 U7J  C32  C31   aromatic  1.369  0.020  1.369
 U7J  C05  C06   aromatic  1.385  0.020  1.385
 U7J  C01  C06   aromatic  1.391  0.020  1.391
 U7J  C06  S35   single    1.768  0.020  1.768
 U7J  N38  S35   single    1.655  0.020  1.655
 U7J  O37  S35   double    1.456  0.020  1.456
 U7J  S35  O36   double    1.456  0.020  1.456
 U7J  C11  H111  single    0.970  0.020  1.090
 U7J  C11  H112  single    0.970  0.020  1.090
 U7J  C13  H131  single    0.970  0.020  1.090
 U7J  C13  H132  single    0.970  0.020  1.090
 U7J  C16  H162  single    0.970  0.020  1.090
 U7J  C16  H161  single    0.970  0.020  1.090
 U7J  C01  H011  single    0.930  0.020  1.080
 U7J  C02  H021  single    0.930  0.020  1.080
 U7J  C04  H041  single    0.930  0.020  1.080
 U7J  C05  H051  single    0.930  0.020  1.080
 U7J  C07  H071  single    0.970  0.020  1.090
 U7J  C07  H072  single    0.970  0.020  1.090
 U7J  C08  H081  single    0.970  0.020  1.090
 U7J  C08  H082  single    0.970  0.020  1.090
 U7J  C17  H171  single    0.970  0.020  1.090
 U7J  C17  H172  single    0.970  0.020  1.090
 U7J  C18  H182  single    0.970  0.020  1.090
 U7J  C18  H181  single    0.970  0.020  1.090
 U7J  C20  H201  single    0.930  0.020  1.080
 U7J  C21  H211  single    0.930  0.020  1.080
 U7J  C22  H221  single    0.930  0.020  1.080
 U7J  C23  H231  single    0.930  0.020  1.080
 U7J  C24  H241  single    0.930  0.020  1.080
 U7J  C25  H252  single    0.970  0.020  1.090
 U7J  C25  H251  single    0.970  0.020  1.090
 U7J  C26  H261  single    0.930  0.020  1.080
 U7J  C27  H271  single    0.930  0.020  1.080
 U7J  C30  H301  single    0.930  0.020  1.080
 U7J  C31  H311  single    0.930  0.020  1.080
 U7J  C32  H321  single    0.930  0.020  1.080
 U7J  C33  H331  single    0.930  0.020  1.080
 U7J  C34  H341  single    0.930  0.020  1.080
 U7J  N38  H382  single    0.890  0.020  1.040
 U7J  N38  H381  single    0.890  0.020  1.040

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
 U7J  O12   C10  N09   121.29  3.000
 U7J  N09   C10  C13   117.28  3.000
 U7J  O12   C10  C13   121.43  3.000
 U7J  H112  C11  H111  106.01  3.000
 U7J  H112  C11  N09   109.96  3.000
 U7J  H111  C11  N09   109.48  3.000
 U7J  H112  C11  C14   109.90  3.000
 U7J  H111  C11  C14   109.32  3.000
 U7J  N09   C11  C14   111.99  3.000
 U7J  H132  C13  H131  105.50  3.000
 U7J  H132  C13  N15   112.15  3.000
 U7J  H131  C13  N15   109.35  3.000
 U7J  H132  C13  C10   109.97  3.000
 U7J  H131  C13  C10   107.74  3.000
 U7J  N15   C13  C10   111.83  3.000
 U7J  C30   C14  C26   119.29  3.000
 U7J  C26   C14  C11   119.99  3.000
 U7J  C30   C14  C11   120.70  3.000
 U7J  O41   C39  O40   126.51  3.000
 U7J  O40   C39  C25   116.73  3.000
 U7J  O41   C39  C25   116.73  3.000
 U7J  H161  C16  H162  105.75  3.000
 U7J  H161  C16  N15   111.39  3.000
 U7J  H162  C16  N15   109.53  3.000
 U7J  H161  C16  C18   109.88  3.000
 U7J  H162  C16  C18   107.91  3.000
 U7J  N15   C16  C18   112.13  3.000
 U7J  H011  C01  C06   121.02  3.000
 U7J  H011  C01  C02   119.99  3.000
 U7J  C06   C01  C02   119.00  3.000
 U7J  H021  C02  C03   119.53  3.000
 U7J  H021  C02  C01   119.37  3.000
 U7J  C03   C02  C01   121.10  3.000
 U7J  C07   C03  C04   121.55  3.000
 U7J  C04   C03  C02   118.75  3.000
 U7J  C07   C03  C02   119.58  3.000
 U7J  H041  C04  C05   119.31  3.000
 U7J  H041  C04  C03   119.75  3.000
 U7J  C05   C04  C03   120.94  3.000
 U7J  H051  C05  C06   120.97  3.000
 U7J  H051  C05  C04   119.92  3.000
 U7J  C06   C05  C04   119.11  3.000
 U7J  S35   C06  C05   120.10  3.000
 U7J  S35   C06  C01   118.78  3.000
 U7J  C05   C06  C01   121.10  3.000
 U7J  H072  C07  H071  107.40  3.000
 U7J  H072  C07  C08   109.71  3.000
 U7J  H071  C07  C08   110.08  3.000
 U7J  H072  C07  C03   109.58  3.000
 U7J  H071  C07  C03   110.86  3.000
 U7J  C08   C07  C03   109.19  3.000
 U7J  H082  C08  H081  106.74  3.000
 U7J  H082  C08  N09   109.42  3.000
 U7J  H081  C08  N09   107.68  3.000
 U7J  H082  C08  C07   109.88  3.000
 U7J  H081  C08  C07   109.01  3.000
 U7J  N09   C08  C07   113.84  3.000
 U7J  H172  C17  H171  106.07  3.000
 U7J  H172  C17  N15   107.91  3.000
 U7J  H171  C17  N15   111.05  3.000
 U7J  H172  C17  C25   107.94  3.000
 U7J  H171  C17  C25   110.18  3.000
 U7J  N15   C17  C25   113.35  3.000
 U7J  H181  C18  H182  106.93  3.000
 U7J  H181  C18  C19   110.10  3.000
 U7J  H182  C18  C19   109.97  3.000
 U7J  H181  C18  C16   108.18  3.000
 U7J  H182  C18  C16   110.01  3.000
 U7J  C19   C18  C16   111.54  3.000
 U7J  C24   C19  C20   118.34  3.000
 U7J  C20   C19  C18   120.86  3.000
 U7J  C24   C19  C18   120.78  3.000
 U7J  H201  C20  C21   119.68  3.000
 U7J  H201  C20  C19   119.37  3.000
 U7J  C21   C20  C19   120.95  3.000
 U7J  H211  C21  C22   120.04  3.000
 U7J  H211  C21  C20   119.84  3.000
 U7J  C22   C21  C20   120.12  3.000
 U7J  H221  C22  C23   120.25  3.000
 U7J  H221  C22  C21   120.25  3.000
 U7J  C23   C22  C21   119.51  3.000
 U7J  H231  C23  C24   119.81  3.000
 U7J  H231  C23  C22   120.09  3.000
 U7J  C24   C23  C22   120.10  3.000
 U7J  H241  C24  C23   119.68  3.000
 U7J  H241  C24  C19   119.34  3.000
 U7J  C23   C24  C19   120.97  3.000
 U7J  H251  C25  H252  105.42  3.000
 U7J  H251  C25  C17   107.41  3.000
 U7J  H252  C25  C17   111.20  3.000
 U7J  H251  C25  C39   108.08  3.000
 U7J  H252  C25  C39   110.13  3.000
 U7J  C17   C25  C39   114.14  3.000
 U7J  H261  C26  C27   119.83  3.000
 U7J  H261  C26  C14   119.41  3.000
 U7J  C27   C26  C14   120.76  3.000
 U7J  H271  C27  C28   118.93  3.000
 U7J  H271  C27  C26   120.23  3.000
 U7J  C28   C27  C26   120.84  3.000
 U7J  C31   C28  C29   119.04  3.000
 U7J  C31   C28  C27   122.26  3.000
 U7J  C29   C28  C27   118.71  3.000
 U7J  C34   C29  C30   121.87  3.000
 U7J  C34   C29  C28   119.14  3.000
 U7J  C30   C29  C28   118.98  3.000
 U7J  H301  C30  C29   118.70  3.000
 U7J  H301  C30  C14   119.87  3.000
 U7J  C29   C30  C14   121.42  3.000
 U7J  H311  C31  C32   120.39  3.000
 U7J  H311  C31  C28   119.01  3.000
 U7J  C32   C31  C28   120.60  3.000
 U7J  H321  C32  C33   119.57  3.000
 U7J  H321  C32  C31   120.08  3.000
 U7J  C33   C32  C31   120.35  3.000
 U7J  H331  C33  C34   120.08  3.000
 U7J  H331  C33  C32   119.63  3.000
 U7J  C34   C33  C32   120.29  3.000
 U7J  H341  C34  C33   120.45  3.000
 U7J  H341  C34  C29   118.96  3.000
 U7J  C33   C34  C29   120.59  3.000
 U7J  C08   N09  C11   115.49  3.000
 U7J  C08   N09  C10   119.17  3.000
 U7J  C11   N09  C10   124.86  3.000
 U7J  C17   N15  C16   112.05  3.000
 U7J  C16   N15  C13   112.18  3.000
 U7J  C17   N15  C13   112.43  3.000
 U7J  H381  N38  H382  110.22  3.000
 U7J  H381  N38  S35   112.67  3.000
 U7J  H382  N38  S35   111.45  3.000
 U7J  O37   S35  O36   118.37  3.000
 U7J  O36   S35  N38   105.71  3.000
 U7J  O37   S35  N38   112.95  3.000
 U7J  O36   S35  C06   109.38  3.000
 U7J  O37   S35  C06   107.91  3.000
 U7J  N38   S35  C06   101.14  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
 U7J  CONST_01  C34   C29  C30  C14   180.00   0.0  0
 U7J  CONST_02  C28   C29  C30  C14     0.00   0.0  0
 U7J  CONST_03  C28   C27  C26  C14     0.00   0.0  0
 U7J  CONST_04  C04   C03  C02  C01     0.00   0.0  0
 U7J  CONST_05  C04   C05  C06  C01     0.00   0.0  0
 U7J  CONST_06  C05   C04  C03  C02     0.00   0.0  0
 U7J  CONST_07  C05   C06  C01  C02     0.00   0.0  0
 U7J  CONST_08  C06   C05  C04  C03     0.00   0.0  0
 U7J  CONST_09  C06   C01  C02  C03     0.00   0.0  0
 U7J  CONST_10  C22   C23  C24  C19     0.00   0.0  0
 U7J  CONST_11  C22   C21  C20  C19     0.00   0.0  0
 U7J  CONST_12  C23   C24  C19  C20     0.00   0.0  0
 U7J  CONST_13  C23   C22  C21  C20     0.00   0.0  0
 U7J  CONST_14  C24   C19  C20  C21     0.00   0.0  0
 U7J  CONST_15  C24   C23  C22  C21     0.00   0.0  0
 U7J  CONST_16  C29   C30  C14  C26     0.00   0.0  0
 U7J  CONST_17  C29   C28  C27  C26     0.00   0.0  0
 U7J  CONST_18  C31   C28  C27  C26   180.00   0.0  0
 U7J  CONST_19  C30   C14  C26  C27     0.00   0.0  0
 U7J  CONST_20  C30   C29  C28  C27     0.00   0.0  0
 U7J  CONST_21  C34   C29  C28  C27   180.00   0.0  0
 U7J  CONST_22  C32   C31  C28  C27   180.00   0.0  0
 U7J  CONST_23  C33   C34  C29  C28     0.00   0.0  0
 U7J  CONST_24  C33   C32  C31  C28     0.00   0.0  0
 U7J  CONST_25  C32   C33  C34  C29     0.00   0.0  0
 U7J  CONST_26  C32   C31  C28  C29     0.00   0.0  0
 U7J  CONST_27  C33   C34  C29  C30   180.00   0.0  0
 U7J  CONST_28  C31   C28  C29  C30   180.00   0.0  0
 U7J  CONST_29  C34   C29  C28  C31     0.00   0.0  0
 U7J  CONST_30  C34   C33  C32  C31     0.00   0.0  0
 U7J  CONST_31  C29   C30  C14  C11   180.00   0.0  0
 U7J  CONST_32  C27   C26  C14  C11   180.00   0.0  0
 U7J  CONST_33  C07   C03  C02  C01   180.00   0.0  0
 U7J  CONST_34  S35   C06  C01  C02   180.00   0.0  0
 U7J  CONST_35  S35   C06  C05  C04   180.00   0.0  0
 U7J  CONST_36  C07   C03  C04  C05   180.00   0.0  0
 U7J  CONST_37  C23   C24  C19  C18   180.00   0.0  0
 U7J  CONST_38  C21   C20  C19  C18   180.00   0.0  0
 U7J  CONST_39  H271  C27  C26  C14   180.00   0.0  0
 U7J  CONST_40  H051  C05  C06  C01   180.00   0.0  0
 U7J  CONST_41  H041  C04  C03  C02   180.00   0.0  0
 U7J  CONST_42  H011  C01  C02  C03   180.00   0.0  0
 U7J  CONST_43  H021  C02  C03  C04   180.00   0.0  0
 U7J  CONST_44  H231  C23  C24  C19   180.00   0.0  0
 U7J  CONST_45  H211  C21  C20  C19   180.00   0.0  0
 U7J  CONST_46  H241  C24  C19  C20   180.00   0.0  0
 U7J  CONST_47  H221  C22  C21  C20   180.00   0.0  0
 U7J  CONST_48  H201  C20  C21  C22   180.00   0.0  0
 U7J  CONST_49  H301  C30  C14  C26   180.00   0.0  0
 U7J  CONST_50  H311  C31  C28  C27     0.00   0.0  0
 U7J  CONST_51  H341  C34  C29  C28   180.00   0.0  0
 U7J  CONST_52  H261  C26  C27  C28   180.00   0.0  0
 U7J  CONST_53  H321  C32  C31  C28   180.00   0.0  0
 U7J  CONST_54  H331  C33  C34  C29   180.00   0.0  0
 U7J  CONST_55  C13   C10  N09  C11     0.00   0.0  0
 U7J  CONST_56  O12   C10  N09  C11   180.00   0.0  0
 U7J  CONST_57  C08   N09  C10  C13   180.00   0.0  0
 U7J  CONST_58  O12   C10  N09  C08     0.00   0.0  0
 U7J  Var_01    C24   C19  C18  C16   -95.06  30.0  2
 U7J  Var_02    N38   S35  C06  C01   -71.96  30.0  2
 U7J  Var_03    C08   C07  C03  C02   -76.85  30.0  1
 U7J  Var_04    N09   C11  C14  C26   -64.94  30.0  1
 U7J  Var_05    C14   C11  N09  C10   126.04  30.0  3
 U7J  Var_06    N09   C08  C07  C03   166.89  30.0  3
 U7J  Var_07    N15   C16  C18  C19   179.51  30.0  3
 U7J  Var_08    H382  N38  S35  C06   161.91  30.0  3
 U7J  Var_09    C17   N15  C13  C10  -157.54  30.0  3
 U7J  Var_10    C07   C08  N09  C10    91.00  30.0  3
 U7J  Var_11    C25   C17  N15  C13    74.56  30.0  2
 U7J  Var_12    C18   C16  N15  C13  -147.66  30.0  3
 U7J  Var_13    N15   C17  C25  C39    63.97  30.0  3
 U7J  Var_14    O41   C39  C25  C17  -140.65  30.0  3
 U7J  Var_15    N15   C13  C10  N09  -171.52  30.0  1

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
 U7J  plan-1  C01   0.020
 U7J  plan-1  C02   0.020
 U7J  plan-1  C03   0.020
 U7J  plan-1  C04   0.020
 U7J  plan-1  C05   0.020
 U7J  plan-1  C06   0.020
 U7J  plan-1  C07   0.020
 U7J  plan-1  S35   0.020
 U7J  plan-1  H011  0.020
 U7J  plan-1  H021  0.020
 U7J  plan-1  H041  0.020
 U7J  plan-1  H051  0.020
 U7J  plan-2  C18   0.020
 U7J  plan-2  C19   0.020
 U7J  plan-2  C20   0.020
 U7J  plan-2  C21   0.020
 U7J  plan-2  C22   0.020
 U7J  plan-2  C23   0.020
 U7J  plan-2  C24   0.020
 U7J  plan-2  H201  0.020
 U7J  plan-2  H211  0.020
 U7J  plan-2  H221  0.020
 U7J  plan-2  H231  0.020
 U7J  plan-2  H241  0.020
 U7J  plan-3  C11   0.020
 U7J  plan-3  C14   0.020
 U7J  plan-3  C26   0.020
 U7J  plan-3  C27   0.020
 U7J  plan-3  C28   0.020
 U7J  plan-3  C29   0.020
 U7J  plan-3  C30   0.020
 U7J  plan-3  C31   0.020
 U7J  plan-3  C32   0.020
 U7J  plan-3  C33   0.020
 U7J  plan-3  C34   0.020
 U7J  plan-3  H261  0.020
 U7J  plan-3  H271  0.020
 U7J  plan-3  H301  0.020
 U7J  plan-3  H311  0.020
 U7J  plan-3  H321  0.020
 U7J  plan-3  H331  0.020
 U7J  plan-3  H341  0.020
 U7J  plan-4  C10   0.020
 U7J  plan-4  C11   0.020
 U7J  plan-4  C13   0.020
 U7J  plan-4  C08   0.020
 U7J  plan-4  N09   0.020
 U7J  plan-4  O12   0.020
 U7J  plan-5  C39   0.020
 U7J  plan-5  C25   0.020
 U7J  plan-5  O40   0.020
 U7J  plan-5  O41   0.020

