# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 23:52:46 2021
#   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  76  41  .  2022-03-29  2022-11-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

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   0.557  -24.0867   8.5625  11.2523
 U7J  C11   C  CH2   0  -0.416  -21.8444   7.6869  11.8897
 U7J  C13   C  CH2   0  -0.437  -23.4177   9.3585  10.1328
 U7J  C14   C  CR6   0   0.137  -21.0672   8.3384  13.0062
 U7J  C39   C  C     0   0.551  -25.5403   8.6939   7.3967
 U7J  C16   C  CH2   0  -0.275  -24.6912  11.4001  10.2308
 U7J  C01   C  CR16  0  -0.200  -24.5240   3.2693  15.5555
 U7J  C02   C  CR16  0  -0.297  -24.0519   3.9882  14.4726
 U7J  C03   C  CR6   0   0.144  -24.8859   4.8553  13.7663
 U7J  C04   C  CR16  0  -0.293  -26.2093   4.9916  14.1755
 U7J  C05   C  CR16  0  -0.220  -26.7001   4.2797  15.2599
 U7J  C06   C  CR6   0  -0.223  -25.8508   3.4209  15.9402
 U7J  C07   C  CH2   0  -0.526  -24.3520   5.6688  12.6256
 U7J  C08   C  CH2   0  -0.300  -23.8693   7.0376  13.1180
 U7J  C17   C  CH2   0  -0.296  -23.9835  10.5171   8.0944
 U7J  C18   C  CH2   0  -0.514  -26.1359  11.8416  10.0031
 U7J  C19   C  CR6   0   0.128  -26.4693  13.0520  10.8274
 U7J  C20   C  CR16  0  -0.312  -26.2845  14.3388  10.3267
 U7J  C21   C  CR16  0  -0.240  -26.5537  15.4545  11.1092
 U7J  C22   C  CR16  0  -0.274  -27.0128  15.2999  12.4108
 U7J  C23   C  CR16  0  -0.240  -27.1997  14.0220  12.9226
 U7J  C24   C  CR16  0  -0.308  -26.9278  12.9107  12.1360
 U7J  C25   C  CH2   0  -0.584  -24.1877   9.3130   7.1770
 U7J  C26   C  CR16  0  -0.286  -21.3581   9.6691  13.3919
 U7J  C27   C  CR16  0  -0.297  -20.6488  10.2814  14.3853
 U7J  C28   C  CR66  0   0.099  -19.6065   9.6003  15.0589
 U7J  C29   C  CR66  0   0.140  -19.3126   8.2651  14.6835
 U7J  C30   C  CR16  0  -0.390  -20.0680   7.6599  13.6509
 U7J  C31   C  CR16  0  -0.309  -18.8570  10.2061  16.0932
 U7J  C32   C  CR16  0  -0.258  -17.8597   9.5154  16.7274
 U7J  C33   C  CR16  0  -0.257  -17.5677   8.1862  16.3556
 U7J  C34   C  CR16  0  -0.314  -18.2780   7.5752  15.3576
 U7J  N09   N  NT    0  -0.460  -23.2774   7.8290  12.0565
 U7J  N15   N  NT    0  -0.409  -24.3559  10.2148   9.4618
 U7J  N38   N  NC2   0  -0.887  -26.4670   0.9753  16.7300
 U7J  O12   O  O     0  -0.473  -25.2935   8.5874  11.4178
 U7J  O36   O  OS    0  -0.669  -25.4203   2.5060  18.3764
 U7J  O37   O  OS    0  -0.653  -27.7653   3.0116  17.6757
 U7J  O40   O  OH1   0  -0.592  -26.5274   9.5434   7.1274
 U7J  O41   O  O     0  -0.448  -25.7319   7.5588   7.7557
 U7J  S35   S  S     0   1.360  -26.4396   2.5114  17.3364
 U7J  H111  H  HCH2  0   0.277  -21.5912   6.6239  11.8412
 U7J  H112  H  HCH2  0   0.293  -21.5343   8.1025  10.9327
 U7J  H131  H  HCH2  0   0.286  -23.0008   8.6386   9.4227
 U7J  H132  H  HCH2  0   0.242  -22.5498   9.9139  10.5225
 U7J  H162  H  HCH2  0   0.238  -24.5706  11.1841  11.2943
 U7J  H161  H  HCH2  0   0.215  -24.0015  12.2309  10.0127
 U7J  H011  H  HCR6  0   0.284  -23.8628   2.5962  16.0851
 U7J  H021  H  HCR6  0   0.264  -23.0194   3.8683  14.1687
 U7J  H041  H  HCR6  0   0.263  -26.8714   5.6621  13.6417
 U7J  H051  H  HCR6  0   0.282  -27.7315   4.3992  15.5611
 U7J  H071  H  HCH2  0   0.265  -25.1259   5.8135  11.8704
 U7J  H072  H  HCH2  0   0.257  -23.5254   5.1405  12.1445
 U7J  H081  H  HCH2  0   0.259  -23.1175   6.9072  13.8997
 U7J  H082  H  HCH2  0   0.263  -24.6976   7.5848  13.5668
 U7J  H171  H  HCH2  0   0.230  -22.9448  10.8680   7.9989
 U7J  H172  H  HCH2  0   0.249  -24.6120  11.3356   7.7433
 U7J  H182  H  HCH2  0   0.240  -26.3057  12.0517   8.9444
 U7J  H181  H  HCH2  0   0.245  -26.7846  11.0056  10.2700
 U7J  H201  H  HCR6  0   0.245  -25.9323  14.4720   9.3100
 U7J  H211  H  HCR6  0   0.252  -26.4068  16.4462  10.7004
 U7J  H221  H  HCR6  0   0.252  -27.2257  16.1687  13.0203
 U7J  H231  H  HCR6  0   0.252  -27.5608  13.8893  13.9347
 U7J  H241  H  HCR6  0   0.244  -27.0792  11.9168  12.5421
 U7J  H252  H  HCH2  0   0.263  -23.4296   8.5478   7.3407
 U7J  H251  H  HCH2  0   0.285  -24.0922   9.6369   6.1374
 U7J  H261  H  HCR6  0   0.244  -22.1580  10.2116  12.9022
 U7J  H271  H  HCR6  0   0.257  -20.8807  11.3006  14.6699
 U7J  H301  H  HCR6  0   0.253  -19.8440   6.6353  13.3736
 U7J  H311  H  HCR6  0   0.256  -19.0833  11.2267  16.3779
 U7J  H321  H  HCR6  0   0.259  -17.2911   9.9874  17.5180
 U7J  H331  H  HCR6  0   0.259  -16.7777   7.6494  16.8641
 U7J  H341  H  HCR6  0   0.256  -18.0543   6.5542  15.0724
 U7J  H382  H  HNC2  0   0.419  -26.4780   0.2820  17.4722
 U7J  H381  H  HNC2  0   0.415  -27.2374   0.8172  16.0883
 U7J  H2    H  HOH1  0   0.476  -27.3814   9.1238   7.3075

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   double    1.206  0.020  1.206
 U7J  O40  C39   single    1.330  0.020  1.330
 U7J  C39  C25   single    1.504  0.020  1.504
 U7J  C25  C17   single    1.527  0.020  1.527
 U7J  C17  N15   single    1.449  0.020  1.449
 U7J  N15  C13   single    1.437  0.020  1.437
 U7J  N15  C16   single    1.452  0.020  1.452
 U7J  C13  C10   single    1.528  0.020  1.528
 U7J  C18  C16   single    1.528  0.020  1.528
 U7J  C18  C19   single    1.502  0.020  1.502
 U7J  C19  C24   aromatic  1.394  0.020  1.394
 U7J  C19  C20   aromatic  1.393  0.020  1.393
 U7J  C24  C23   aromatic  1.388  0.020  1.388
 U7J  C20  C21   aromatic  1.389  0.020  1.389
 U7J  C10  O12   double    1.218  0.020  1.218
 U7J  C10  N09   single    1.356  0.020  1.356
 U7J  C23  C22   aromatic  1.389  0.020  1.389
 U7J  C21  C22   aromatic  1.389  0.020  1.389
 U7J  C11  N09   single    1.450  0.020  1.450
 U7J  C11  C14   single    1.508  0.020  1.508
 U7J  N09  C08   single    1.450  0.020  1.450
 U7J  C30  C14   aromatic  1.369  0.020  1.369
 U7J  C30  C29   aromatic  1.415  0.020  1.415
 U7J  C14  C26   aromatic  1.416  0.020  1.416
 U7J  C07  C08   single    1.533  0.020  1.533
 U7J  C07  C03   single    1.499  0.020  1.499
 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  1.392  0.020  1.392
 U7J  C03  C02   aromatic  1.395  0.020  1.395
 U7J  C33  C32   aromatic  1.411  0.020  1.411
 U7J  C28  C27   aromatic  1.416  0.020  1.416
 U7J  C28  C31   aromatic  1.414  0.020  1.414
 U7J  C04  C05   aromatic  1.387  0.020  1.387
 U7J  C02  C01   aromatic  1.383  0.020  1.383
 U7J  C32  C31   aromatic  1.369  0.020  1.369
 U7J  C05  C06   aromatic  1.386  0.020  1.386
 U7J  C01  C06   aromatic  1.390  0.020  1.390
 U7J  C06  S35   single    1.767  0.020  1.767
 U7J  N38  S35   single    1.652  0.020  1.652
 U7J  O37  S35   double    1.457  0.020  1.457
 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
 U7J  O40  H2    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
 U7J  O12   C10  N09   121.43  3.000
 U7J  N09   C10  C13   117.06  3.000
 U7J  O12   C10  C13   121.51  3.000
 U7J  H112  C11  H111  105.44  3.000
 U7J  H112  C11  N09   110.20  3.000
 U7J  H111  C11  N09   109.22  3.000
 U7J  H112  C11  C14   109.82  3.000
 U7J  H111  C11  C14   109.47  3.000
 U7J  N09   C11  C14   112.44  3.000
 U7J  H132  C13  H131  105.14  3.000
 U7J  H132  C13  N15   112.28  3.000
 U7J  H131  C13  N15   109.76  3.000
 U7J  H132  C13  C10   110.39  3.000
 U7J  H131  C13  C10   107.44  3.000
 U7J  N15   C13  C10   111.52  3.000
 U7J  C30   C14  C26   119.17  3.000
 U7J  C26   C14  C11   120.12  3.000
 U7J  C30   C14  C11   120.70  3.000
 U7J  O41   C39  O40   122.93  3.000
 U7J  O40   C39  C25   112.03  3.000
 U7J  O41   C39  C25   125.03  3.000
 U7J  H161  C16  H162  105.83  3.000
 U7J  H161  C16  N15   111.48  3.000
 U7J  H162  C16  N15   109.20  3.000
 U7J  H161  C16  C18   110.15  3.000
 U7J  H162  C16  C18   107.87  3.000
 U7J  N15   C16  C18   112.04  3.000
 U7J  H011  C01  C06   121.05  3.000
 U7J  H011  C01  C02   119.88  3.000
 U7J  C06   C01  C02   119.07  3.000
 U7J  H021  C02  C03   119.78  3.000
 U7J  H021  C02  C01   119.19  3.000
 U7J  C03   C02  C01   121.03  3.000
 U7J  C07   C03  C04   120.61  3.000
 U7J  C04   C03  C02   118.71  3.000
 U7J  C07   C03  C02   120.63  3.000
 U7J  H041  C04  C05   119.13  3.000
 U7J  H041  C04  C03   119.80  3.000
 U7J  C05   C04  C03   121.07  3.000
 U7J  H051  C05  C06   121.08  3.000
 U7J  H051  C05  C04   119.91  3.000
 U7J  C06   C05  C04   119.00  3.000
 U7J  S35   C06  C05   120.16  3.000
 U7J  S35   C06  C01   118.73  3.000
 U7J  C05   C06  C01   121.11  3.000
 U7J  H072  C07  H071  107.22  3.000
 U7J  H072  C07  C08   109.58  3.000
 U7J  H071  C07  C08   109.11  3.000
 U7J  H072  C07  C03   110.00  3.000
 U7J  H071  C07  C03   110.24  3.000
 U7J  C08   C07  C03   110.62  3.000
 U7J  H082  C08  H081  106.76  3.000
 U7J  H082  C08  N09   109.73  3.000
 U7J  H081  C08  N09   107.94  3.000
 U7J  H082  C08  C07   109.97  3.000
 U7J  H081  C08  C07   109.88  3.000
 U7J  N09   C08  C07   112.38  3.000
 U7J  H172  C17  H171  106.07  3.000
 U7J  H172  C17  N15   108.20  3.000
 U7J  H171  C17  N15   113.02  3.000
 U7J  H172  C17  C25   108.75  3.000
 U7J  H171  C17  C25   108.98  3.000
 U7J  N15   C17  C25   111.59  3.000
 U7J  H181  C18  H182  106.97  3.000
 U7J  H181  C18  C19   110.56  3.000
 U7J  H182  C18  C19   110.02  3.000
 U7J  H181  C18  C16   107.71  3.000
 U7J  H182  C18  C16   110.30  3.000
 U7J  C19   C18  C16   111.16  3.000
 U7J  C24   C19  C20   118.34  3.000
 U7J  C20   C19  C18   121.18  3.000
 U7J  C24   C19  C18   120.44  3.000
 U7J  H201  C20  C21   119.51  3.000
 U7J  H201  C20  C19   119.58  3.000
 U7J  C21   C20  C19   120.91  3.000
 U7J  H211  C21  C22   120.05  3.000
 U7J  H211  C21  C20   119.78  3.000
 U7J  C22   C21  C20   120.17  3.000
 U7J  H221  C22  C23   120.30  3.000
 U7J  H221  C22  C21   120.22  3.000
 U7J  C23   C22  C21   119.48  3.000
 U7J  H231  C23  C24   119.79  3.000
 U7J  H231  C23  C22   120.13  3.000
 U7J  C24   C23  C22   120.08  3.000
 U7J  H241  C24  C23   119.61  3.000
 U7J  H241  C24  C19   119.38  3.000
 U7J  C23   C24  C19   121.01  3.000
 U7J  H251  C25  H252  106.87  3.000
 U7J  H251  C25  C17   109.03  3.000
 U7J  H252  C25  C17   111.74  3.000
 U7J  H251  C25  C39   109.85  3.000
 U7J  H252  C25  C39   108.35  3.000
 U7J  C17   C25  C39   110.92  3.000
 U7J  H261  C26  C27   119.19  3.000
 U7J  H261  C26  C14   119.95  3.000
 U7J  C27   C26  C14   120.86  3.000
 U7J  H271  C27  C28   119.03  3.000
 U7J  H271  C27  C26   120.12  3.000
 U7J  C28   C27  C26   120.85  3.000
 U7J  C31   C28  C29   119.17  3.000
 U7J  C31   C28  C27   122.16  3.000
 U7J  C29   C28  C27   118.67  3.000
 U7J  C34   C29  C30   121.98  3.000
 U7J  C34   C29  C28   119.00  3.000
 U7J  C30   C29  C28   119.03  3.000
 U7J  H301  C30  C29   118.70  3.000
 U7J  H301  C30  C14   119.89  3.000
 U7J  C29   C30  C14   121.41  3.000
 U7J  H311  C31  C32   120.38  3.000
 U7J  H311  C31  C28   119.03  3.000
 U7J  C32   C31  C28   120.59  3.000
 U7J  H321  C32  C33   119.66  3.000
 U7J  H321  C32  C31   120.07  3.000
 U7J  C33   C32  C31   120.27  3.000
 U7J  H331  C33  C34   120.00  3.000
 U7J  H331  C33  C32   119.65  3.000
 U7J  C34   C33  C32   120.35  3.000
 U7J  H341  C34  C33   120.36  3.000
 U7J  H341  C34  C29   119.02  3.000
 U7J  C33   C34  C29   120.62  3.000
 U7J  C08   N09  C11   115.73  3.000
 U7J  C08   N09  C10   119.05  3.000
 U7J  C11   N09  C10   125.07  3.000
 U7J  C17   N15  C16   112.88  3.000
 U7J  C16   N15  C13   112.96  3.000
 U7J  C17   N15  C13   113.41  3.000
 U7J  H381  N38  H382  110.33  3.000
 U7J  H381  N38  S35   112.93  3.000
 U7J  H382  N38  S35   111.52  3.000
 U7J  H2    O40  C39   109.88  3.000
 U7J  O37   S35  O36   118.15  3.000
 U7J  O36   S35  N38   105.69  3.000
 U7J  O37   S35  N38   112.93  3.000
 U7J  O36   S35  C06   109.44  3.000
 U7J  O37   S35  C06   108.09  3.000
 U7J  N38   S35  C06   101.20  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  CONST_59  H2    O40  C39  C25   180.00   0.0  0
 U7J  Var_01    C24   C19  C18  C16   -87.07  30.0  2
 U7J  Var_02    N38   S35  C06  C01   -70.97  30.0  2
 U7J  Var_03    C08   C07  C03  C02   -91.76  30.0  3
 U7J  Var_04    N09   C11  C14  C26   -49.59  30.0  1
 U7J  Var_05    C14   C11  N09  C10   112.82  30.0  3
 U7J  Var_06    N09   C08  C07  C03   176.85  30.0  3
 U7J  Var_07    N15   C16  C18  C19   178.89  30.0  3
 U7J  Var_08    H382  N38  S35  C06   160.63  30.0  3
 U7J  Var_09    C17   N15  C13  C10  -153.93  30.0  3
 U7J  Var_10    C07   C08  N09  C10    84.29  30.0  3
 U7J  Var_11    C25   C17  N15  C13    73.09  30.0  3
 U7J  Var_12    C18   C16  N15  C13  -146.67  30.0  3
 U7J  Var_13    N15   C17  C25  C39    47.54  30.0  3
 U7J  Var_14    O41   C39  C25  C17  -119.75  30.0  2
 U7J  Var_15    N15   C13  C10  N09  -172.89  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
 U7J  plan-5  H2    0.020

