# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Aug  1 10:36:18 2021
#   Inital geometry file: a 187 line input string
#   Ligand name: 5-{2-[(1R)-2-{(carboxymethyl)[(thiophen-2-yl)methyl]amino}-2-oxo-1-{[(2-oxo-1,2-dihydroquinolin-6-yl)sulfonyl]amino}ethyl]phenoxy}pentanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCCCOc1ccccc1[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
 JA7  JA7  '5-{2-[(1R)-2-{(carboxymethyl)[(thiophen-2-yl)methyl]amino}-2-oxo-1-{[(2-oxo-1,2-dihydroquinolin-6-yl)sulfonyl]amino}ethyl]phenoxy}pentanoic acid'  ligand  72  43  .  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_JA7
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
 JA7  C10   C  CR6   0  -0.219   1.5314  -44.7422  13.5015
 JA7  N12   N  NC1   0  -0.699   1.6893  -43.9607  16.1318
 JA7  C13   C  CH1   0  -0.341   0.5479  -44.6996  16.6465
 JA7  C15   C  CR6   0   0.379  -0.2402  -43.7648  18.8608
 JA7  C17   C  CH2   0  -0.193  -2.0165  -42.1533  18.7337
 JA7  C20   C  CH2   0  -0.556  -3.3416  -40.6873  15.3926
 JA7  C21   C  C     0   0.538  -2.7212  -40.1574  14.1312
 JA7  C24   C  CR16  0  -0.379  -0.1443  -43.6722  20.2467
 JA7  C26   C  CR16  0  -0.267   1.5681  -45.3696  20.2533
 JA7  C28   C  C     0   0.629   0.5362  -46.1471  16.1450
 JA7  O01   O  O     0  -0.477   0.0429  -49.7305  10.0880
 JA7  C02   C  CR6   0   0.534   0.0492  -48.6919  10.7309
 JA7  N03   N  NR16  0  -0.752   1.2219  -48.1869  11.2461
 JA7  C04   C  CR16  0  -0.460  -1.1326  -47.8944  11.0176
 JA7  C05   C  CR16  0  -0.117  -1.0586  -46.7582  11.7348
 JA7  C06   C  CR66  0   0.024   0.1917  -46.2906  12.2549
 JA7  C07   C  CR66  0   0.414   1.3434  -47.0438  11.9805
 JA7  C08   C  CR16  0  -0.305   2.5920  -46.6230  12.4565
 JA7  C09   C  CR16  0  -0.217   2.6830  -45.4843  13.2168
 JA7  S11   S  S     0   1.381   1.6457  -43.3605  14.5911
 JA7  C14   C  CR6   0   0.034   0.5847  -44.6593  18.1603
 JA7  O16   O  O2    0  -0.483  -1.1001  -43.0495  18.1188
 JA7  C18   C  CH2   0  -0.457  -2.9877  -41.6913  17.6690
 JA7  C19   C  CH2   0  -0.462  -2.3330  -40.9415  16.5141
 JA7  O22   O  O     0  -0.444  -2.8481  -40.6554  13.0388
 JA7  O23   O  OH1   0  -0.591  -2.0059  -39.0579  14.3437
 JA7  C25   C  CR16  0  -0.243   0.7594  -44.4732  20.9323
 JA7  C27   C  CR16  0  -0.263   1.4733  -45.4548  18.8710
 JA7  N29   N  NT    0  -0.442  -0.6498  -46.7777  16.0262
 JA7  C30   C  CH2   0  -0.427  -0.5960  -48.1245  15.5115
 JA7  C31   C  C     0   0.548   0.1406  -49.0997  16.4055
 JA7  O32   O  OH1   0  -0.578   0.0710  -48.7683  17.6833
 JA7  O33   O  O     0  -0.442   0.6727  -50.0961  15.9885
 JA7  C34   C  CH2   0  -0.470  -1.9426  -46.2311  16.4186
 JA7  C35   C  CR5   0  -0.117  -2.7445  -45.7083  15.2651
 JA7  C36   C  CR15  0  -0.248  -2.7769  -44.4358  14.7729
 JA7  C37   C  CR15  0  -0.184  -3.6113  -44.2963  13.6315
 JA7  C38   C  CR15  0  -0.470  -4.2102  -45.4678  13.2801
 JA7  S39   S  S2    0   0.221  -3.7599  -46.7411  14.3326
 JA7  O40   O  O     0  -0.471   1.5823  -46.7140  15.8754
 JA7  O41   O  OS    0  -0.648   2.9292  -42.7122  14.3914
 JA7  O42   O  OS    0  -0.642   0.4105  -42.6022  14.4717
 JA7  C43   C  CR16  0  -0.309   0.3004  -45.1293  13.0224
 JA7  H121  H  HNC1  0   0.416   2.5925  -44.3614  16.3657
 JA7  H131  H  HCH1  0   0.308  -0.3400  -44.1773  16.3007
 JA7  H171  H  HCH2  0   0.231  -1.4759  -41.3074  19.1721
 JA7  H172  H  HCH2  0   0.242  -2.5625  -42.6583  19.5365
 JA7  H201  H  HCH2  0   0.280  -4.1019  -39.9773  15.7329
 JA7  H202  H  HCH2  0   0.257  -3.8656  -41.6099  15.1399
 JA7  H241  H  HCR6  0   0.285  -0.7622  -42.9813  20.8036
 JA7  H261  H  HCR6  0   0.258   2.2684  -45.9949  20.7897
 JA7  H031  H  HNR6  0   0.422   2.0606  -48.7215  11.0573
 JA7  H041  H  HCR6  0   0.285  -2.0759  -48.2524  10.6291
 JA7  H051  H  HCR6  0   0.285  -1.9507  -46.1757  11.9312
 JA7  H081  H  HCR6  0   0.292   3.4801  -47.1992  12.2320
 JA7  H091  H  HCR6  0   0.291   3.6496  -45.1718  13.5880
 JA7  H182  H  HCH2  0   0.247  -3.7289  -41.0513  18.1541
 JA7  H181  H  HCH2  0   0.232  -3.5344  -42.5622  17.2927
 JA7  H191  H  HCH2  0   0.245  -1.4885  -41.5156  16.1260
 JA7  H192  H  HCH2  0   0.248  -1.9221  -39.9969  16.8765
 JA7  H1    H  HOH1  0   0.481  -1.6233  -38.7439  13.5105
 JA7  H251  H  HCR6  0   0.265   0.8242  -44.3888  22.0093
 JA7  H271  H  HCR6  0   0.260   2.1119  -46.1503  18.3409
 JA7  H302  H  HCH2  0   0.301  -1.6148  -48.5009  15.3932
 JA7  H301  H  HCH2  0   0.289  -0.1357  -48.1542  14.5232
 JA7  H2    H  HOH1  0   0.486   0.5292  -49.4282  18.2255
 JA7  H341  H  HCH2  0   0.303  -1.8052  -45.4341  17.1465
 JA7  H342  H  HCH2  0   0.311  -2.4888  -47.0114  16.9504
 JA7  H361  H  HCR5  0   0.274  -2.2229  -43.6158  15.2095
 JA7  H371  H  HCR5  0   0.271  -3.7577  -43.3637  13.1049
 JA7  H381  H  HCR5  0   0.305  -4.8966  -45.6476  12.4672
 JA7  H431  H  HCR6  0   0.301  -0.5931  -44.5556  13.2300

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
 JA7  O01  C02   double    1.222  0.020  1.222
 JA7  C02  C04   single    1.454  0.020  1.454
 JA7  C02  N03   single    1.377  0.020  1.377
 JA7  C04  C05   double    1.346  0.020  1.346
 JA7  N03  C07   single    1.364  0.020  1.364
 JA7  C05  C06   single    1.433  0.020  1.433
 JA7  C07  C06   aromatic  1.403  0.020  1.403
 JA7  C07  C08   aromatic  1.401  0.020  1.401
 JA7  C06  C43   aromatic  1.396  0.020  1.396
 JA7  C08  C09   aromatic  1.372  0.020  1.372
 JA7  C43  C10   aromatic  1.377  0.020  1.377
 JA7  C38  C37   aromatic  1.362  0.020  1.362
 JA7  C38  S39   aromatic  1.712  0.020  1.712
 JA7  O22  C21   double    1.207  0.020  1.207
 JA7  C09  C10   aromatic  1.399  0.020  1.399
 JA7  C10  S11   single    1.763  0.020  1.763
 JA7  C37  C36   aromatic  1.421  0.020  1.421
 JA7  S39  C35   aromatic  1.723  0.020  1.723
 JA7  O41  S11   double    1.452  0.020  1.452
 JA7  C21  O23   single    1.329  0.020  1.329
 JA7  C21  C20   single    1.502  0.020  1.502
 JA7  O42  S11   double    1.454  0.020  1.454
 JA7  S11  N12   single    1.654  0.020  1.654
 JA7  C36  C35   aromatic  1.365  0.020  1.365
 JA7  C35  C34   single    1.499  0.020  1.499
 JA7  C20  C19   single    1.530  0.020  1.530
 JA7  C30  N29   single    1.443  0.020  1.443
 JA7  C30  C31   single    1.514  0.020  1.514
 JA7  N12  C13   single    1.454  0.020  1.454
 JA7  O40  C28   double    1.220  0.020  1.220
 JA7  N29  C28   single    1.348  0.020  1.348
 JA7  N29  C34   single    1.457  0.020  1.457
 JA7  C28  C13   single    1.532  0.020  1.532
 JA7  C19  C18   single    1.525  0.020  1.525
 JA7  O33  C31   double    1.204  0.020  1.204
 JA7  C13  C14   single    1.515  0.020  1.515
 JA7  C31  O32   single    1.322  0.020  1.322
 JA7  C18  C17   single    1.513  0.020  1.513
 JA7  O16  C17   single    1.422  0.020  1.422
 JA7  O16  C15   single    1.342  0.020  1.342
 JA7  C14  C15   aromatic  1.404  0.020  1.404
 JA7  C14  C27   aromatic  1.388  0.020  1.388
 JA7  C15  C24   aromatic  1.392  0.020  1.392
 JA7  C27  C26   aromatic  1.388  0.020  1.388
 JA7  C24  C25   aromatic  1.389  0.020  1.389
 JA7  C26  C25   aromatic  1.385  0.020  1.385
 JA7  N12  H121  single    0.890  0.020  1.040
 JA7  C13  H131  single    0.970  0.020  1.090
 JA7  C17  H171  single    0.970  0.020  1.090
 JA7  C17  H172  single    0.970  0.020  1.090
 JA7  C20  H201  single    0.970  0.020  1.090
 JA7  C20  H202  single    0.970  0.020  1.090
 JA7  C24  H241  single    0.930  0.020  1.080
 JA7  C26  H261  single    0.930  0.020  1.080
 JA7  N03  H031  single    0.860  0.020  1.020
 JA7  C04  H041  single    0.930  0.020  1.080
 JA7  C05  H051  single    0.930  0.020  1.080
 JA7  C08  H081  single    0.930  0.020  1.080
 JA7  C09  H091  single    0.930  0.020  1.080
 JA7  C18  H182  single    0.970  0.020  1.090
 JA7  C18  H181  single    0.970  0.020  1.090
 JA7  C19  H191  single    0.970  0.020  1.090
 JA7  C19  H192  single    0.970  0.020  1.090
 JA7  O23  H1    single    0.850  0.020  0.980
 JA7  C25  H251  single    0.930  0.020  1.080
 JA7  C27  H271  single    0.930  0.020  1.080
 JA7  C30  H302  single    0.970  0.020  1.090
 JA7  C30  H301  single    0.970  0.020  1.090
 JA7  O32  H2    single    0.850  0.020  0.980
 JA7  C34  H341  single    0.970  0.020  1.090
 JA7  C34  H342  single    0.970  0.020  1.090
 JA7  C36  H361  single    0.930  0.020  1.080
 JA7  C37  H371  single    0.930  0.020  1.080
 JA7  C38  H381  single    0.930  0.020  1.080
 JA7  C43  H431  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
 JA7  C43   C10  S11   119.57  3.000
 JA7  S11   C10  C09   119.21  3.000
 JA7  C43   C10  C09   121.06  3.000
 JA7  H121  N12  S11   112.41  3.000
 JA7  H121  N12  C13   114.59  3.000
 JA7  S11   N12  C13   119.57  3.000
 JA7  H131  C13  C14   108.96  3.000
 JA7  H131  C13  C28   110.11  3.000
 JA7  C14   C13  C28   110.63  3.000
 JA7  H131  C13  N12   106.54  3.000
 JA7  C14   C13  N12   108.74  3.000
 JA7  C28   C13  N12   111.74  3.000
 JA7  O16   C15  C14   116.11  3.000
 JA7  C14   C15  C24   119.91  3.000
 JA7  O16   C15  C24   123.98  3.000
 JA7  H172  C17  H171  107.99  3.000
 JA7  H172  C17  C18   109.69  3.000
 JA7  H171  C17  C18   111.26  3.000
 JA7  H172  C17  O16   110.36  3.000
 JA7  H171  C17  O16   109.98  3.000
 JA7  C18   C17  O16   107.57  3.000
 JA7  H202  C20  H201  106.68  3.000
 JA7  H202  C20  C19   110.25  3.000
 JA7  H201  C20  C19   109.75  3.000
 JA7  H202  C20  C21   107.59  3.000
 JA7  H201  C20  C21   108.61  3.000
 JA7  C19   C20  C21   113.70  3.000
 JA7  O23   C21  O22   122.87  3.000
 JA7  O23   C21  C20   112.33  3.000
 JA7  O22   C21  C20   124.81  3.000
 JA7  H241  C24  C25   119.08  3.000
 JA7  H241  C24  C15   121.06  3.000
 JA7  C25   C24  C15   119.86  3.000
 JA7  H261  C26  C27   120.18  3.000
 JA7  H261  C26  C25   120.61  3.000
 JA7  C27   C26  C25   119.21  3.000
 JA7  O40   C28  N29   121.16  3.000
 JA7  N29   C28  C13   118.52  3.000
 JA7  O40   C28  C13   120.32  3.000
 JA7  C04   C02  N03   114.66  3.000
 JA7  N03   C02  O01   120.88  3.000
 JA7  C04   C02  O01   124.46  3.000
 JA7  H031  N03  C07   117.98  3.000
 JA7  H031  N03  C02   116.24  3.000
 JA7  C07   N03  C02   125.78  3.000
 JA7  H041  C04  C05   121.28  3.000
 JA7  H041  C04  C02   117.17  3.000
 JA7  C05   C04  C02   121.56  3.000
 JA7  H051  C05  C06   118.51  3.000
 JA7  H051  C05  C04   120.35  3.000
 JA7  C06   C05  C04   121.14  3.000
 JA7  C43   C06  C07   119.34  3.000
 JA7  C43   C06  C05   122.62  3.000
 JA7  C07   C06  C05   118.04  3.000
 JA7  C08   C07  C06   120.25  3.000
 JA7  C08   C07  N03   120.93  3.000
 JA7  C06   C07  N03   118.81  3.000
 JA7  H081  C08  C09   120.16  3.000
 JA7  H081  C08  C07   120.06  3.000
 JA7  C09   C08  C07   119.78  3.000
 JA7  H091  C09  C08   119.29  3.000
 JA7  H091  C09  C10   120.82  3.000
 JA7  C08   C09  C10   119.88  3.000
 JA7  O42   S11  O41   120.45  3.000
 JA7  O42   S11  N12   106.74  3.000
 JA7  O41   S11  N12   105.48  3.000
 JA7  N12   S11  C10   107.03  3.000
 JA7  O42   S11  C10   107.62  3.000
 JA7  O41   S11  C10   108.80  3.000
 JA7  C27   C14  C15   119.06  3.000
 JA7  C27   C14  C13   120.78  3.000
 JA7  C15   C14  C13   120.09  3.000
 JA7  C17   O16  C15   120.65  3.000
 JA7  H181  C18  H182  106.24  3.000
 JA7  H181  C18  C19   110.20  3.000
 JA7  H182  C18  C19   109.85  3.000
 JA7  H181  C18  C17   108.62  3.000
 JA7  H182  C18  C17   107.56  3.000
 JA7  C19   C18  C17   114.05  3.000
 JA7  H192  C19  H191  106.36  3.000
 JA7  H192  C19  C18   109.61  3.000
 JA7  H191  C19  C18   110.04  3.000
 JA7  H192  C19  C20   110.34  3.000
 JA7  H191  C19  C20   109.67  3.000
 JA7  C18   C19  C20   110.73  3.000
 JA7  H1    O23  C21   110.06  3.000
 JA7  H251  C25  C26   120.22  3.000
 JA7  H251  C25  C24   119.03  3.000
 JA7  C26   C25  C24   120.75  3.000
 JA7  H271  C27  C14   119.66  3.000
 JA7  H271  C27  C26   119.12  3.000
 JA7  C14   C27  C26   121.21  3.000
 JA7  C34   N29  C30   118.64  3.000
 JA7  C34   N29  C28   125.52  3.000
 JA7  C30   N29  C28   115.79  3.000
 JA7  H301  C30  H302  106.63  3.000
 JA7  H301  C30  C31   108.19  3.000
 JA7  H302  C30  C31   107.20  3.000
 JA7  H301  C30  N29   111.37  3.000
 JA7  H302  C30  N29   108.99  3.000
 JA7  C31   C30  N29   114.12  3.000
 JA7  O33   C31  O32   124.44  3.000
 JA7  O32   C31  C30   112.56  3.000
 JA7  O33   C31  C30   122.92  3.000
 JA7  H2    O32  C31   110.19  3.000
 JA7  H342  C34  H341  105.13  3.000
 JA7  H342  C34  C35   110.90  3.000
 JA7  H341  C34  C35   109.08  3.000
 JA7  H342  C34  N29   107.88  3.000
 JA7  H341  C34  N29   110.05  3.000
 JA7  C35   C34  N29   113.46  3.000
 JA7  S39   C35  C36   110.47  3.000
 JA7  C36   C35  C34   127.99  3.000
 JA7  S39   C35  C34   121.52  3.000
 JA7  H361  C36  C37   123.41  3.000
 JA7  H361  C36  C35   123.30  3.000
 JA7  C37   C36  C35   113.29  3.000
 JA7  H371  C37  C38   123.84  3.000
 JA7  H371  C37  C36   123.75  3.000
 JA7  C38   C37  C36   112.40  3.000
 JA7  H381  C38  S39   120.43  3.000
 JA7  H381  C38  C37   128.13  3.000
 JA7  S39   C38  C37   111.43  3.000
 JA7  C38   S39  C35    92.40  3.000
 JA7  H431  C43  C06   118.83  3.000
 JA7  H431  C43  C10   121.51  3.000
 JA7  C06   C43  C10   119.66  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
 JA7  CONST_01  C07   C06  C43  C10     0.00   0.0  0
 JA7  CONST_02  C07   C08  C09  C10     0.00   0.0  0
 JA7  CONST_03  C26   C27  C14  C15     0.00   0.0  0
 JA7  CONST_04  C26   C25  C24  C15     0.00   0.0  0
 JA7  CONST_05  C27   C14  C15  C24     0.00   0.0  0
 JA7  CONST_06  C27   C26  C25  C24     0.00   0.0  0
 JA7  CONST_07  C09   C08  C07  C06     0.00   0.0  0
 JA7  CONST_08  C09   C10  C43  C06     0.00   0.0  0
 JA7  CONST_09  C43   C06  C07  C08     0.00   0.0  0
 JA7  CONST_10  C43   C10  C09  C08     0.00   0.0  0
 JA7  CONST_11  C25   C24  C15  C14     0.00   0.0  0
 JA7  CONST_12  C25   C26  C27  C14     0.00   0.0  0
 JA7  CONST_13  C37   C38  S39  C35     0.00   0.0  0
 JA7  CONST_14  C38   C37  C36  C35     0.00   0.0  0
 JA7  CONST_15  S39   C38  C37  C36     0.00   0.0  0
 JA7  CONST_16  C38   S39  C35  C36     0.00   0.0  0
 JA7  CONST_17  S39   C35  C36  C37     0.00   0.0  0
 JA7  CONST_18  C07   N03  C02  C04     0.00   0.0  0
 JA7  CONST_19  C24   C15  C14  C13   180.00   0.0  0
 JA7  CONST_20  C26   C27  C14  C13   180.00   0.0  0
 JA7  CONST_21  S11   C10  C43  C06   180.00   0.0  0
 JA7  CONST_22  S11   C10  C09  C08   180.00   0.0  0
 JA7  CONST_23  C27   C14  C15  O16   180.00   0.0  0
 JA7  CONST_24  C25   C24  C15  O16   180.00   0.0  0
 JA7  CONST_25  C38   S39  C35  C34   180.00   0.0  0
 JA7  CONST_26  C37   C36  C35  C34   180.00   0.0  0
 JA7  CONST_27  C07   N03  C02  O01   180.00   0.0  0
 JA7  CONST_28  H081  C08  C09  C10   180.00   0.0  0
 JA7  CONST_29  H271  C27  C14  C15   180.00   0.0  0
 JA7  CONST_30  H251  C25  C24  C15   180.00   0.0  0
 JA7  CONST_31  H261  C26  C25  C24   180.00   0.0  0
 JA7  CONST_32  H241  C24  C25  C26   180.00   0.0  0
 JA7  CONST_33  H431  C43  C06  C05     0.00   0.0  0
 JA7  CONST_34  H091  C09  C08  C07   180.00   0.0  0
 JA7  CONST_35  H381  C38  S39  C35   180.00   0.0  0
 JA7  CONST_36  H371  C37  C36  C35   180.00   0.0  0
 JA7  CONST_37  H361  C36  C37  C38   180.00   0.0  0
 JA7  CONST_38  H031  N03  C02  C04   180.00   0.0  0
 JA7  CONST_39  C30   N29  C28  C13   180.00   0.0  0
 JA7  CONST_40  C34   N29  C28  C13     0.00   0.0  0
 JA7  CONST_41  O40   C28  N29  C30     0.00   0.0  0
 JA7  CONST_42  O40   C28  N29  C34   180.00   0.0  0
 JA7  CONST_43  H1    O23  C21  C20   180.00   0.0  0
 JA7  CONST_44  H2    O32  C31  C30   180.00   0.0  0
 JA7  Var_01    C43   C10  S11  N12    96.99  30.0  3
 JA7  Var_02    C14   C15  O16  C17   177.53  30.0  2
 JA7  Var_03    S39   C35  C34  N29    85.90  30.0  1
 JA7  Var_04    C13   N12  S11  C10   -63.20  30.0  3
 JA7  Var_05    C18   C17  O16  C15  -170.48  30.0  3
 JA7  Var_06    C35   C34  N29  C28   101.11  30.0  3
 JA7  Var_07    C20   C19  C18  C17   171.87  30.0  2
 JA7  Var_08    C18   C19  C20  C21  -170.47  30.0  3
 JA7  Var_09    C31   C30  N29  C28    64.29  30.0  2
 JA7  Var_10    C19   C18  C17  O16   -61.35  30.0  1
 JA7  Var_11    O22   C21  C20  C19   125.32  30.0  1
 JA7  Var_12    O33   C31  C30  N29  -154.30  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
 JA7  chir_01  C13  N12  C28  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
 JA7  plan-1  C34   0.020
 JA7  plan-1  C35   0.020
 JA7  plan-1  C36   0.020
 JA7  plan-1  C37   0.020
 JA7  plan-1  C38   0.020
 JA7  plan-1  S39   0.020
 JA7  plan-1  H361  0.020
 JA7  plan-1  H371  0.020
 JA7  plan-1  H381  0.020
 JA7  plan-2  C13   0.020
 JA7  plan-2  C15   0.020
 JA7  plan-2  C24   0.020
 JA7  plan-2  C26   0.020
 JA7  plan-2  C14   0.020
 JA7  plan-2  O16   0.020
 JA7  plan-2  C25   0.020
 JA7  plan-2  C27   0.020
 JA7  plan-2  H241  0.020
 JA7  plan-2  H261  0.020
 JA7  plan-2  H251  0.020
 JA7  plan-2  H271  0.020
 JA7  plan-3  C10   0.020
 JA7  plan-3  O01   0.020
 JA7  plan-3  C02   0.020
 JA7  plan-3  N03   0.020
 JA7  plan-3  C04   0.020
 JA7  plan-3  C05   0.020
 JA7  plan-3  C06   0.020
 JA7  plan-3  C07   0.020
 JA7  plan-3  C08   0.020
 JA7  plan-3  C09   0.020
 JA7  plan-3  S11   0.020
 JA7  plan-3  C43   0.020
 JA7  plan-3  H031  0.020
 JA7  plan-3  H041  0.020
 JA7  plan-3  H051  0.020
 JA7  plan-3  H081  0.020
 JA7  plan-3  H091  0.020
 JA7  plan-3  H431  0.020
 JA7  plan-4  C13   0.020
 JA7  plan-4  C28   0.020
 JA7  plan-4  N29   0.020
 JA7  plan-4  C30   0.020
 JA7  plan-4  C34   0.020
 JA7  plan-4  O40   0.020
 JA7  plan-5  C20   0.020
 JA7  plan-5  C21   0.020
 JA7  plan-5  O22   0.020
 JA7  plan-5  O23   0.020
 JA7  plan-5  H1    0.020
 JA7  plan-6  C30   0.020
 JA7  plan-6  C31   0.020
 JA7  plan-6  O32   0.020
 JA7  plan-6  O33   0.020
 JA7  plan-6  H2    0.020

