# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Aug  1 06:37:20 2021
#   Inital geometry file: a 181 line input string
#   Ligand name: 4-{2-[(1R)-2-{(carboxymethyl)[(thiophen-2-yl)methyl]amino}-2-oxo-1-{[(2-oxo-1,2-dihydroquinolin-6-yl)sulfonyl]amino}ethyl]phenoxy}butanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCCOc1ccccc1[C@@H](N[S](=O)(=O)c2ccc3NC(=O)C=Cc3c2)C(=O)N(CC(O)=O)Cc4sccc4
#
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
 JAJ  JAJ  '4-{2-[(1R)-2-{(carboxymethyl)[(thiophen-2-yl)methyl]amino}-2-oxo-1-{[(2-oxo-1,2-dihydroquinolin-6-yl)sulfonyl]amino}ethyl]phenoxy}butanoic acid'  ligand  69  42  .  2021-08-12  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_JAJ
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
 JAJ  N12   N  NC1   0  -0.699   1.8525  -43.8035  16.2019
 JAJ  C13   C  CH1   0  -0.332   0.7032  -44.5317  16.7108
 JAJ  C15   C  CR6   0   0.377  -0.0764  -43.5663  18.9162
 JAJ  C17   C  CH2   0  -0.195  -1.7409  -41.8534  18.7939
 JAJ  C20   C  C     0   0.532  -2.4535  -39.6293  15.7042
 JAJ  C24   C  CR16  0  -0.242   0.8438  -44.3398  21.0021
 JAJ  C26   C  CR16  0  -0.259   1.5684  -45.3224  18.9458
 JAJ  C02   C  CR6   0   0.534   0.1911  -48.4297  10.6712
 JAJ  N03   N  NR16  0  -0.753   1.3566  -47.9682  11.2403
 JAJ  C04   C  CR66  0   0.416   1.4820  -46.8435  12.0021
 JAJ  C05   C  CR66  0   0.024   0.3414  -46.0662  12.2562
 JAJ  C06   C  CR16  0  -0.116  -0.8992  -46.4864  11.6754
 JAJ  C07   C  CR16  0  -0.460  -0.9769  -47.6028  10.9280
 JAJ  C08   C  CR16  0  -0.309   0.4549  -44.9228  13.0512
 JAJ  C09   C  CR6   0  -0.222   1.6836  -44.5726  13.5652
 JAJ  S10   S  S     0   1.383   1.8183  -43.1991  14.6632
 JAJ  O11   O  OS    0  -0.644   0.5957  -42.4209  14.5426
 JAJ  C14   C  CR6   0   0.026   0.7237  -44.4889  18.2245
 JAJ  O16   O  O2    0  -0.481  -0.8838  -42.7959  18.1666
 JAJ  C18   C  CH2   0  -0.481  -2.5432  -41.1578  17.7177
 JAJ  C19   C  CH2   0  -0.563  -1.6614  -40.3880  16.7314
 JAJ  O21   O  OH1   0  -0.589  -3.2444  -40.4285  14.9928
 JAJ  O22   O  O     0  -0.444  -2.3912  -38.4388  15.5207
 JAJ  C23   C  CR16  0  -0.380  -0.0136  -43.4984  20.3056
 JAJ  C25   C  CR16  0  -0.267   1.6376  -45.2543  20.3303
 JAJ  C27   C  C     0   0.627   0.6842  -45.9822  16.2181
 JAJ  N28   N  NT    0  -0.443  -0.5041  -46.6136  16.1389
 JAJ  C29   C  CH2   0  -0.427  -0.4686  -47.9649  15.6337
 JAJ  C30   C  C     0   0.546   0.2985  -48.9319  16.5112
 JAJ  O31   O  OH1   0  -0.578   0.2656  -48.5929  17.7888
 JAJ  O32   O  O     0  -0.442   0.8211  -49.9295  16.0855
 JAJ  C33   C  CH2   0  -0.472  -1.7852  -46.0448  16.5367
 JAJ  C34   C  CR5   0  -0.110  -2.5603  -45.4585  15.3965
 JAJ  C35   C  CR15  0  -0.237  -2.6602  -44.1468  15.0345
 JAJ  C36   C  CR15  0  -0.180  -3.4516  -43.9467  13.8714
 JAJ  C37   C  CR15  0  -0.469  -3.9483  -45.1117  13.3730
 JAJ  S38   S  S2    0   0.216  -3.4572  -46.4557  14.3148
 JAJ  O39   O  O     0  -0.470   1.7238  -46.5509  15.9281
 JAJ  O40   O  OS    0  -0.648   3.1123  -42.5709  14.4670
 JAJ  C41   C  CR16  0  -0.212   2.8246  -45.3370  13.2976
 JAJ  C42   C  CR16  0  -0.306   2.7265  -46.4628  12.5201
 JAJ  H121  H  HNC1  0   0.417   2.7507  -44.2146  16.4375
 JAJ  H131  H  HCH1  0   0.308  -0.1790  -44.0076  16.3530
 JAJ  H172  H  HCH2  0   0.234  -1.1506  -41.1271  19.3628
 JAJ  H171  H  HCH2  0   0.250  -2.4160  -42.3590  19.4915
 JAJ  H241  H  HCR6  0   0.265   0.8835  -44.2723  22.0815
 JAJ  H261  H  HCR6  0   0.260   2.1920  -46.0361  18.4224
 JAJ  H031  H  HNR6  0   0.422   2.1870  -48.5215  11.0697
 JAJ  H061  H  HCR6  0   0.286  -1.7809  -45.8819  11.8470
 JAJ  H071  H  HCR6  0   0.284  -1.9128  -47.9212  10.4902
 JAJ  H081  H  HCR6  0   0.298  -0.4297  -44.3299  13.2482
 JAJ  H182  H  HCH2  0   0.263  -3.2216  -40.4678  18.2247
 JAJ  H181  H  HCH2  0   0.251  -3.1703  -41.8869  17.2002
 JAJ  H192  H  HCH2  0   0.281  -0.9938  -41.0734  16.2024
 JAJ  H191  H  HCH2  0   0.267  -1.0323  -39.6771  17.2677
 JAJ  H1    H  HOH1  0   0.481  -3.7428  -39.9092  14.3441
 JAJ  H231  H  HCR6  0   0.287  -0.6215  -42.7954  20.8579
 JAJ  H251  H  HCR6  0   0.258   2.3037  -45.9098  20.8743
 JAJ  H291  H  HCH2  0   0.304  -1.4912  -48.3412  15.5582
 JAJ  H292  H  HCH2  0   0.289  -0.0448  -48.0065  14.6293
 JAJ  H2    H  HOH1  0   0.485   0.7402  -49.2497  18.3205
 JAJ  H331  H  HCH2  0   0.303  -1.6355  -45.2774  17.2935
 JAJ  H332  H  HCH2  0   0.312  -2.3569  -46.8289  17.0350
 JAJ  H351  H  HCR5  0   0.264  -2.1877  -43.3410  15.5785
 JAJ  H361  H  HCR5  0   0.270  -3.6464  -42.9782  13.4349
 JAJ  H371  H  HCR5  0   0.304  -4.5824  -45.2520  12.5113
 JAJ  H411  H  HCR6  0   0.290   3.7885  -45.0516  13.6964
 JAJ  H421  H  HCR6  0   0.292   3.6060  -47.0578  12.3107
 JAJ  O01   O  O     0  -0.478   0.1805  -49.4549  10.0073

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
 JAJ  O01  C02   double    1.221  0.020  1.221
 JAJ  C02  C07   single    1.454  0.020  1.454
 JAJ  C02  N03   single    1.377  0.020  1.377
 JAJ  C07  C06   double    1.346  0.020  1.346
 JAJ  N03  C04   single    1.364  0.020  1.364
 JAJ  C06  C05   single    1.433  0.020  1.433
 JAJ  C04  C05   aromatic  1.404  0.020  1.404
 JAJ  C04  C42   aromatic  1.401  0.020  1.401
 JAJ  C05  C08   aromatic  1.397  0.020  1.397
 JAJ  C42  C41   aromatic  1.372  0.020  1.372
 JAJ  C08  C09   aromatic  1.377  0.020  1.377
 JAJ  C37  C36   aromatic  1.361  0.020  1.361
 JAJ  C37  S38   aromatic  1.713  0.020  1.713
 JAJ  C41  C09   aromatic  1.399  0.020  1.399
 JAJ  C09  S10   single    1.764  0.020  1.764
 JAJ  C36  C35   aromatic  1.421  0.020  1.421
 JAJ  S38  C34   aromatic  1.723  0.020  1.723
 JAJ  O40  S10   double    1.452  0.020  1.452
 JAJ  O11  S10   double    1.454  0.020  1.454
 JAJ  S10  N12   single    1.654  0.020  1.654
 JAJ  C35  C34   aromatic  1.364  0.020  1.364
 JAJ  O22  C20   double    1.206  0.020  1.206
 JAJ  C34  C33   single    1.498  0.020  1.498
 JAJ  O21  C20   single    1.331  0.020  1.331
 JAJ  C20  C19   single    1.503  0.020  1.503
 JAJ  C29  N28   single    1.443  0.020  1.443
 JAJ  C29  C30   single    1.514  0.020  1.514
 JAJ  O39  C27   double    1.220  0.020  1.220
 JAJ  N12  C13   single    1.453  0.020  1.453
 JAJ  N28  C27   single    1.348  0.020  1.348
 JAJ  N28  C33   single    1.457  0.020  1.457
 JAJ  C27  C13   single    1.532  0.020  1.532
 JAJ  C13  C14   single    1.514  0.020  1.514
 JAJ  C19  C18   single    1.531  0.020  1.531
 JAJ  O32  C30   double    1.204  0.020  1.204
 JAJ  C30  O31   single    1.322  0.020  1.322
 JAJ  C18  C17   single    1.512  0.020  1.512
 JAJ  O16  C17   single    1.420  0.020  1.420
 JAJ  O16  C15   single    1.344  0.020  1.344
 JAJ  C14  C15   aromatic  1.404  0.020  1.404
 JAJ  C14  C26   aromatic  1.389  0.020  1.389
 JAJ  C15  C23   aromatic  1.392  0.020  1.392
 JAJ  C26  C25   aromatic  1.388  0.020  1.388
 JAJ  C23  C24   aromatic  1.389  0.020  1.389
 JAJ  C25  C24   aromatic  1.385  0.020  1.385
 JAJ  N12  H121  single    0.890  0.020  1.040
 JAJ  C13  H131  single    0.970  0.020  1.090
 JAJ  C17  H172  single    0.970  0.020  1.090
 JAJ  C17  H171  single    0.970  0.020  1.090
 JAJ  C24  H241  single    0.930  0.020  1.080
 JAJ  C26  H261  single    0.930  0.020  1.080
 JAJ  N03  H031  single    0.860  0.020  1.020
 JAJ  C06  H061  single    0.930  0.020  1.080
 JAJ  C07  H071  single    0.930  0.020  1.080
 JAJ  C08  H081  single    0.930  0.020  1.080
 JAJ  C18  H182  single    0.970  0.020  1.090
 JAJ  C18  H181  single    0.970  0.020  1.090
 JAJ  C19  H192  single    0.970  0.020  1.090
 JAJ  C19  H191  single    0.970  0.020  1.090
 JAJ  O21  H1    single    0.850  0.020  0.980
 JAJ  C23  H231  single    0.930  0.020  1.080
 JAJ  C25  H251  single    0.930  0.020  1.080
 JAJ  C29  H291  single    0.970  0.020  1.090
 JAJ  C29  H292  single    0.970  0.020  1.090
 JAJ  O31  H2    single    0.850  0.020  0.980
 JAJ  C33  H331  single    0.970  0.020  1.090
 JAJ  C33  H332  single    0.970  0.020  1.090
 JAJ  C35  H351  single    0.930  0.020  1.080
 JAJ  C36  H361  single    0.930  0.020  1.080
 JAJ  C37  H371  single    0.930  0.020  1.080
 JAJ  C41  H411  single    0.930  0.020  1.080
 JAJ  C42  H421  single    0.930  0.020  1.080

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
 JAJ  H121  N12  S10   112.46  3.000
 JAJ  H121  N12  C13   114.56  3.000
 JAJ  S10   N12  C13   119.53  3.000
 JAJ  H131  C13  C27   109.92  3.000
 JAJ  H131  C13  C14   109.05  3.000
 JAJ  C27   C13  C14   110.38  3.000
 JAJ  H131  C13  N12   106.57  3.000
 JAJ  C14   C13  N12   108.98  3.000
 JAJ  C27   C13  N12   111.83  3.000
 JAJ  C23   C15  O16   123.74  3.000
 JAJ  C23   C15  C14   119.87  3.000
 JAJ  O16   C15  C14   116.38  3.000
 JAJ  H171  C17  H172  107.92  3.000
 JAJ  H171  C17  C18   109.81  3.000
 JAJ  H172  C17  C18   110.53  3.000
 JAJ  H171  C17  O16   110.32  3.000
 JAJ  H172  C17  O16   110.14  3.000
 JAJ  C18   C17  O16   108.13  3.000
 JAJ  O22   C20  O21   122.84  3.000
 JAJ  O21   C20  C19   112.05  3.000
 JAJ  O22   C20  C19   125.11  3.000
 JAJ  H241  C24  C25   120.26  3.000
 JAJ  H241  C24  C23   119.03  3.000
 JAJ  C25   C24  C23   120.71  3.000
 JAJ  H261  C26  C25   119.07  3.000
 JAJ  H261  C26  C14   119.66  3.000
 JAJ  C25   C26  C14   121.27  3.000
 JAJ  C07   C02  N03   114.61  3.000
 JAJ  N03   C02  O01   120.89  3.000
 JAJ  C07   C02  O01   124.50  3.000
 JAJ  H031  N03  C04   117.99  3.000
 JAJ  H031  N03  C02   116.20  3.000
 JAJ  C04   N03  C02   125.81  3.000
 JAJ  C42   C04  C05   120.30  3.000
 JAJ  C42   C04  N03   120.82  3.000
 JAJ  C05   C04  N03   118.88  3.000
 JAJ  C08   C05  C06   122.75  3.000
 JAJ  C08   C05  C04   119.36  3.000
 JAJ  C06   C05  C04   117.90  3.000
 JAJ  H061  C06  C07   120.27  3.000
 JAJ  H061  C06  C05   118.50  3.000
 JAJ  C07   C06  C05   121.23  3.000
 JAJ  H071  C07  C06   121.28  3.000
 JAJ  H071  C07  C02   117.15  3.000
 JAJ  C06   C07  C02   121.57  3.000
 JAJ  H081  C08  C09   121.44  3.000
 JAJ  H081  C08  C05   119.03  3.000
 JAJ  C09   C08  C05   119.54  3.000
 JAJ  C41   C09  S10   118.83  3.000
 JAJ  S10   C09  C08   119.91  3.000
 JAJ  C41   C09  C08   121.14  3.000
 JAJ  O40   S10  O11   120.44  3.000
 JAJ  O11   S10  C09   107.51  3.000
 JAJ  O40   S10  C09   108.72  3.000
 JAJ  O11   S10  N12   106.86  3.000
 JAJ  O40   S10  N12   105.40  3.000
 JAJ  C09   S10  N12   107.23  3.000
 JAJ  C26   C14  C15   119.03  3.000
 JAJ  C26   C14  C13   120.70  3.000
 JAJ  C15   C14  C13   120.23  3.000
 JAJ  C17   O16  C15   119.77  3.000
 JAJ  H181  C18  H182  106.56  3.000
 JAJ  H181  C18  C19   111.18  3.000
 JAJ  H182  C18  C19   109.83  3.000
 JAJ  H181  C18  C17   109.56  3.000
 JAJ  H182  C18  C17   106.84  3.000
 JAJ  C19   C18  C17   112.60  3.000
 JAJ  H191  C19  H192  107.12  3.000
 JAJ  H191  C19  C18   110.09  3.000
 JAJ  H192  C19  C18   110.38  3.000
 JAJ  H191  C19  C20   108.13  3.000
 JAJ  H192  C19  C20   107.91  3.000
 JAJ  C18   C19  C20   113.00  3.000
 JAJ  H1    O21  C20   109.98  3.000
 JAJ  H231  C23  C24   119.01  3.000
 JAJ  H231  C23  C15   121.07  3.000
 JAJ  C24   C23  C15   119.92  3.000
 JAJ  H251  C25  C26   120.18  3.000
 JAJ  H251  C25  C24   120.62  3.000
 JAJ  C26   C25  C24   119.19  3.000
 JAJ  O39   C27  N28   121.26  3.000
 JAJ  N28   C27  C13   118.25  3.000
 JAJ  O39   C27  C13   120.48  3.000
 JAJ  C33   N28  C29   118.87  3.000
 JAJ  C33   N28  C27   125.18  3.000
 JAJ  C29   N28  C27   115.95  3.000
 JAJ  H292  C29  H291  106.67  3.000
 JAJ  H292  C29  C30   108.21  3.000
 JAJ  H291  C29  C30   107.12  3.000
 JAJ  H292  C29  N28   111.56  3.000
 JAJ  H291  C29  N28   108.89  3.000
 JAJ  C30   C29  N28   114.05  3.000
 JAJ  O32   C30  O31   124.40  3.000
 JAJ  O31   C30  C29   112.56  3.000
 JAJ  O32   C30  C29   122.96  3.000
 JAJ  H2    O31  C30   110.13  3.000
 JAJ  H332  C33  H331  105.15  3.000
 JAJ  H332  C33  C34   110.97  3.000
 JAJ  H331  C33  C34   108.93  3.000
 JAJ  H332  C33  N28   107.75  3.000
 JAJ  H331  C33  N28   110.14  3.000
 JAJ  C34   C33  N28   113.57  3.000
 JAJ  S38   C34  C35   110.59  3.000
 JAJ  C35   C34  C33   128.03  3.000
 JAJ  S38   C34  C33   121.37  3.000
 JAJ  H351  C35  C36   123.40  3.000
 JAJ  H351  C35  C34   123.44  3.000
 JAJ  C36   C35  C34   113.16  3.000
 JAJ  H361  C36  C37   123.63  3.000
 JAJ  H361  C36  C35   123.89  3.000
 JAJ  C37   C36  C35   112.48  3.000
 JAJ  H371  C37  S38   120.37  3.000
 JAJ  H371  C37  C36   128.18  3.000
 JAJ  S38   C37  C36   111.45  3.000
 JAJ  C37   S38  C34    92.31  3.000
 JAJ  H411  C41  C42   119.30  3.000
 JAJ  H411  C41  C09   120.80  3.000
 JAJ  C42   C41  C09   119.90  3.000
 JAJ  H421  C42  C41   120.18  3.000
 JAJ  H421  C42  C04   120.07  3.000
 JAJ  C41   C42  C04   119.75  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
 JAJ  CONST_01  C25   C26  C14  C15     0.00   0.0  0
 JAJ  CONST_02  C25   C24  C23  C15     0.00   0.0  0
 JAJ  CONST_03  C14   C15  C23  C24     0.00   0.0  0
 JAJ  CONST_04  C14   C26  C25  C24     0.00   0.0  0
 JAJ  CONST_05  C23   C15  C14  C26     0.00   0.0  0
 JAJ  CONST_06  C23   C24  C25  C26     0.00   0.0  0
 JAJ  CONST_07  C09   C08  C05  C04     0.00   0.0  0
 JAJ  CONST_08  C09   C41  C42  C04     0.00   0.0  0
 JAJ  CONST_09  C41   C42  C04  C05     0.00   0.0  0
 JAJ  CONST_10  C41   C09  C08  C05     0.00   0.0  0
 JAJ  CONST_11  C42   C04  C05  C08     0.00   0.0  0
 JAJ  CONST_12  C42   C41  C09  C08     0.00   0.0  0
 JAJ  CONST_13  C36   C37  S38  C34     0.00   0.0  0
 JAJ  CONST_14  C37   C36  C35  C34     0.00   0.0  0
 JAJ  CONST_15  S38   C37  C36  C35     0.00   0.0  0
 JAJ  CONST_16  C37   S38  C34  C35     0.00   0.0  0
 JAJ  CONST_17  S38   C34  C35  C36     0.00   0.0  0
 JAJ  CONST_18  C07   C02  N03  C04     0.00   0.0  0
 JAJ  CONST_19  C23   C15  C14  C13   180.00   0.0  0
 JAJ  CONST_20  C25   C26  C14  C13   180.00   0.0  0
 JAJ  CONST_21  O16   C15  C23  C24   180.00   0.0  0
 JAJ  CONST_22  O16   C15  C14  C26   180.00   0.0  0
 JAJ  CONST_23  S10   C09  C08  C05   180.00   0.0  0
 JAJ  CONST_24  C42   C41  C09  S10   180.00   0.0  0
 JAJ  CONST_25  C37   S38  C34  C33   180.00   0.0  0
 JAJ  CONST_26  C36   C35  C34  C33   180.00   0.0  0
 JAJ  CONST_27  C04   N03  C02  O01   180.00   0.0  0
 JAJ  CONST_28  H261  C26  C14  C15   180.00   0.0  0
 JAJ  CONST_29  H241  C24  C23  C15   180.00   0.0  0
 JAJ  CONST_30  H421  C42  C04  N03     0.00   0.0  0
 JAJ  CONST_31  H081  C08  C05  C04   180.00   0.0  0
 JAJ  CONST_32  H411  C41  C42  C04   180.00   0.0  0
 JAJ  CONST_33  H231  C23  C15  C14   180.00   0.0  0
 JAJ  CONST_34  H251  C25  C26  C14   180.00   0.0  0
 JAJ  CONST_35  H371  C37  S38  C34   180.00   0.0  0
 JAJ  CONST_36  H361  C36  C35  C34   180.00   0.0  0
 JAJ  CONST_37  H351  C35  C36  C37   180.00   0.0  0
 JAJ  CONST_38  H031  N03  C02  C07   180.00   0.0  0
 JAJ  CONST_39  C29   N28  C27  C13   180.00   0.0  0
 JAJ  CONST_40  C33   N28  C27  C13     0.00   0.0  0
 JAJ  CONST_41  O39   C27  N28  C29     0.00   0.0  0
 JAJ  CONST_42  O39   C27  N28  C33   180.00   0.0  0
 JAJ  CONST_43  H1    O21  C20  C19   180.00   0.0  0
 JAJ  CONST_44  H2    O31  C30  C29   180.00   0.0  0
 JAJ  Var_01    C08   C09  S10  N12    98.69  30.0  2
 JAJ  Var_02    C14   C15  O16  C17   178.95  30.0  2
 JAJ  Var_03    S38   C34  C33  N28    79.11  30.0  1
 JAJ  Var_04    C09   S10  N12  C13   -62.88  30.0  1
 JAJ  Var_05    C18   C17  O16  C15  -178.87  30.0  3
 JAJ  Var_06    C34   C33  N28  C27    96.68  30.0  3
 JAJ  Var_07    C20   C19  C18  C17  -176.73  30.0  2
 JAJ  Var_08    C19   C18  C17  O16   -61.54  30.0  1
 JAJ  Var_09    O22   C20  C19  C18   122.03  30.0  2
 JAJ  Var_10    C30   C29  N28  C27    64.01  30.0  2
 JAJ  Var_11    O32   C30  C29  N28  -153.99  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 JAJ  chir_01  C13  N12  C27  C14  negativ

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
 JAJ  plan-1  C33   0.020
 JAJ  plan-1  C34   0.020
 JAJ  plan-1  C35   0.020
 JAJ  plan-1  C36   0.020
 JAJ  plan-1  C37   0.020
 JAJ  plan-1  S38   0.020
 JAJ  plan-1  H351  0.020
 JAJ  plan-1  H361  0.020
 JAJ  plan-1  H371  0.020
 JAJ  plan-2  C13   0.020
 JAJ  plan-2  C15   0.020
 JAJ  plan-2  C24   0.020
 JAJ  plan-2  C26   0.020
 JAJ  plan-2  C14   0.020
 JAJ  plan-2  O16   0.020
 JAJ  plan-2  C23   0.020
 JAJ  plan-2  C25   0.020
 JAJ  plan-2  H241  0.020
 JAJ  plan-2  H261  0.020
 JAJ  plan-2  H231  0.020
 JAJ  plan-2  H251  0.020
 JAJ  plan-3  C02   0.020
 JAJ  plan-3  N03   0.020
 JAJ  plan-3  C04   0.020
 JAJ  plan-3  C05   0.020
 JAJ  plan-3  C06   0.020
 JAJ  plan-3  C07   0.020
 JAJ  plan-3  C08   0.020
 JAJ  plan-3  C09   0.020
 JAJ  plan-3  S10   0.020
 JAJ  plan-3  C41   0.020
 JAJ  plan-3  C42   0.020
 JAJ  plan-3  H031  0.020
 JAJ  plan-3  H061  0.020
 JAJ  plan-3  H071  0.020
 JAJ  plan-3  H081  0.020
 JAJ  plan-3  H411  0.020
 JAJ  plan-3  H421  0.020
 JAJ  plan-3  O01   0.020
 JAJ  plan-4  C13   0.020
 JAJ  plan-4  C27   0.020
 JAJ  plan-4  N28   0.020
 JAJ  plan-4  C29   0.020
 JAJ  plan-4  C33   0.020
 JAJ  plan-4  O39   0.020
 JAJ  plan-5  C20   0.020
 JAJ  plan-5  C19   0.020
 JAJ  plan-5  O21   0.020
 JAJ  plan-5  O22   0.020
 JAJ  plan-5  H1    0.020
 JAJ  plan-6  C29   0.020
 JAJ  plan-6  C30   0.020
 JAJ  plan-6  O31   0.020
 JAJ  plan-6  O32   0.020
 JAJ  plan-6  H2    0.020

