# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 14:50:01 2020
#   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  70  43  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

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  -0.231   3.0594   2.1028   0.9292
 JA7  N12   N  NC1    0  -0.717   0.4714   1.9065   0.4910
 JA7  C13   C  CH1    0  -0.348   0.4835   0.5322   0.0140
 JA7  C15   C  CR6    0   0.381  -1.1356   0.6727  -1.9398
 JA7  C17   C  CH2    0  -0.170  -3.4393   0.9618  -1.3700
 JA7  C20   C  CH2    0  -0.578  -6.5669   1.4951   0.8442
 JA7  C21   C  C      0   0.410  -8.0880   1.6007   0.6375
 JA7  C24   C  CR16   0  -0.380  -1.3880   0.6661  -3.3097
 JA7  C26   C  CR16   0  -0.278   0.9665   0.3905  -3.7518
 JA7  C28   C  C      0   0.624  -0.4126  -0.3729   0.8790
 JA7  O01   O  O      0  -0.479   8.3954   0.2516  -1.6858
 JA7  C02   C  C      0   0.532   7.3468   0.3437  -1.0649
 JA7  N03   N  NH1    0  -0.753   6.6155   1.5095  -1.0833
 JA7  C04   C  C1     0  -0.458   6.7641  -0.7283  -0.2733
 JA7  C05   C  C1     0  -0.113   5.6103  -0.5632   0.3994
 JA7  C06   C  CR6    0   0.009   4.9097   0.6869   0.3626
 JA7  C07   C  CR6    0   0.420   5.4413   1.7221  -0.4222
 JA7  C08   C  CR16   0  -0.308   4.7677   2.9459  -0.5274
 JA7  C09   C  CR16   0  -0.230   3.5765   3.1298   0.1330
 JA7  S11   S  S      0   1.375   1.4992   2.3191   1.7258
 JA7  C14   C  CR6    0   0.074   0.1732   0.5133  -1.4666
 JA7  O16   O  O2     0  -0.472  -2.0761   0.8315  -0.9992
 JA7  C18   C  CH2    0  -0.446  -4.2532   1.1371  -0.1072
 JA7  C19   C  CH2    0  -0.416  -5.7433   1.2452  -0.4089
 JA7  O22   O  O      0  -0.610  -8.5531   1.2324  -0.4592
 JA7  O23   O  OC    -1  -0.633  -8.7430   2.0356   1.6086
 JA7  C25   C  CR16   0  -0.247  -0.3356   0.5261  -4.2054
 JA7  C27   C  CR16   0  -0.286   1.2068   0.3865  -2.3840
 JA7  N29   N  NT     0  -0.444  -0.3559  -1.6962   0.6136
 JA7  C30   C  CH2    0  -0.485   0.7418  -2.3217  -0.0938
 JA7  C31   C  C      0   0.441   2.0569  -2.4104   0.7207
 JA7  O32   O  OC    -1  -0.600   2.9905  -2.9933   0.1421
 JA7  O33   O  O      0  -0.588   2.0613  -1.8891   1.8506
 JA7  C34   C  CH2    0  -0.374  -1.1758  -2.6055   1.3884
 JA7  C35   C  CR5    0  -0.138  -2.1004  -3.3856   0.5092
 JA7  C36   C  CR15   0  -0.247  -2.4394  -4.7027   0.5814
 JA7  C37   C  CR15   0  -0.184  -3.3961  -5.0848  -0.4015
 JA7  C38   C  CR15   0  -0.469  -3.7569  -4.0487  -1.2057
 JA7  S39   S  S2     0   0.212  -2.9385  -2.6026  -0.7775
 JA7  O40   O  O      0  -0.479  -1.1381   0.1156   1.7261
 JA7  O41   O  OS     0  -0.638   1.4526   1.3980   2.8512
 JA7  O42   O  OS     0  -0.661   1.2554   3.7326   1.9736
 JA7  C43   C  CR16   0  -0.318   3.7180   0.8984   1.0575
 JA7  H121  H  HNC1   0   0.412  -0.4633   2.2722   0.6580
 JA7  H131  H  HCH1   0   0.305   1.5069   0.1669   0.1123
 JA7  H171  H  HCH2   0   0.223  -3.5688   1.8262  -2.0317
 JA7  H172  H  HCH2   0   0.214  -3.7671   0.0720  -1.9195
 JA7  H201  H  HCH2   0   0.213  -6.2181   2.4058   1.3420
 JA7  H202  H  HCH2   0   0.222  -6.3836   0.6889   1.5657
 JA7  H241  H  HCR6   0   0.282  -2.3944   0.7744  -3.6907
 JA7  H261  H  HCR6   0   0.255   1.7862   0.2863  -4.4493
 JA7  H031  H  HNH1   0   0.421   6.9881   2.2640  -1.6457
 JA7  H041  H  H      0   0.283   7.2943  -1.6704  -0.2578
 JA7  H051  H  H      0   0.281   5.1745  -1.3797   0.9618
 JA7  H081  H  HCR6   0   0.292   5.1810   3.7398  -1.1356
 JA7  H091  H  HCR6   0   0.290   3.0535   4.0715   0.0364
 JA7  H182  H  HCH2   0   0.226  -4.0682   0.2923   0.5628
 JA7  H181  H  HCH2   0   0.220  -3.9115   2.0360   0.4142
 JA7  H191  H  HCH2   0   0.209  -6.0836   0.3281  -0.8959
 JA7  H192  H  HCH2   0   0.207  -5.9125   2.0524  -1.1285
 JA7  H251  H  HCR6   0   0.261  -0.5441   0.5255  -5.2675
 JA7  H271  H  HCR6   0   0.249   2.2224   0.2687  -2.0216
 JA7  H302  H  HCH2   0   0.272   0.4242  -3.3279  -0.3766
 JA7  H301  H  HCH2   0   0.272   0.9390  -1.8205  -1.0416
 JA7  H341  H  HCH2   0   0.266  -0.5420  -3.3002   1.9465
 JA7  H342  H  HCH2   0   0.283  -1.7427  -2.0344   2.1219
 JA7  H361  H  HCR5   0   0.261  -2.0173  -5.3794   1.3121
 JA7  H371  H  HCR5   0   0.264  -3.7856  -6.0872  -0.5080
 JA7  H381  H  HCR5   0   0.292  -4.4461  -4.0598  -2.0359
 JA7  H431  H  HCR6   0   0.323   3.3113   0.0940   1.6604

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    1.376  0.020  1.376
 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  1.404  0.020  1.404
 JA7  C07  C08   aromatic  1.401  0.020  1.401
 JA7  C06  C43   aromatic  1.396  0.020  1.396
 JA7  C08  C09   aromatic  1.374  0.020  1.374
 JA7  C43  C10   aromatic  1.379  0.020  1.379
 JA7  C38  C37   aromatic  1.360  0.020  1.360
 JA7  C38  S39   aromatic  1.716  0.020  1.716
 JA7  O22  C21   deloc     1.247  0.020  1.247
 JA7  C09  C10   aromatic  1.399  0.020  1.399
 JA7  C10  S11   single    1.765  0.020  1.765
 JA7  C37  C36   aromatic  1.424  0.020  1.424
 JA7  S39  C35   aromatic  1.724  0.020  1.724
 JA7  O41  S11   double    1.455  0.020  1.455
 JA7  C21  O23   deloc     1.249  0.020  1.249
 JA7  C21  C20   single    1.539  0.020  1.539
 JA7  O42  S11   double    1.456  0.020  1.456
 JA7  S11  N12   single    1.659  0.020  1.659
 JA7  C36  C35   aromatic  1.362  0.020  1.362
 JA7  C35  C34   single    1.496  0.020  1.496
 JA7  C20  C19   single    1.520  0.020  1.520
 JA7  C30  N29   single    1.448  0.020  1.448
 JA7  C30  C31   single    1.549  0.020  1.549
 JA7  N12  C13   single    1.455  0.020  1.455
 JA7  O40  C28   double    1.218  0.020  1.218
 JA7  N29  C28   single    1.351  0.020  1.351
 JA7  N29  C34   single    1.449  0.020  1.449
 JA7  C28  C13   single    1.540  0.020  1.540
 JA7  C19  C18   single    1.524  0.020  1.524
 JA7  O33  C31   deloc     1.244  0.020  1.244
 JA7  C13  C14   single    1.513  0.020  1.513
 JA7  C31  O32   deloc     1.244  0.020  1.244
 JA7  C18  C17   single    1.513  0.020  1.513
 JA7  O16  C17   single    1.419  0.020  1.419
 JA7  O16  C15   single    1.340  0.020  1.340
 JA7  C14  C15   aromatic  1.401  0.020  1.401
 JA7  C14  C27   aromatic  1.388  0.020  1.388
 JA7  C15  C24   aromatic  1.393  0.020  1.393
 JA7  C27  C26   aromatic  1.389  0.020  1.389
 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  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  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   119.16  3.000
 JA7  S11   C10  C09   119.59  3.000
 JA7  C43   C10  C09   121.18  3.000
 JA7  H121  N12  S11   110.96  3.000
 JA7  H121  N12  C13   113.64  3.000
 JA7  S11   N12  C13   118.29  3.000
 JA7  H131  C13  C14   106.04  3.000
 JA7  H131  C13  C28   107.37  3.000
 JA7  C14   C13  C28   115.03  3.000
 JA7  H131  C13  N12   107.13  3.000
 JA7  C14   C13  N12   109.33  3.000
 JA7  C28   C13  N12   111.49  3.000
 JA7  O16   C15  C14   115.61  3.000
 JA7  C14   C15  C24   120.06  3.000
 JA7  O16   C15  C24   124.32  3.000
 JA7  H172  C17  H171  107.59  3.000
 JA7  H172  C17  C18   110.59  3.000
 JA7  H171  C17  C18   110.43  3.000
 JA7  H172  C17  O16   110.11  3.000
 JA7  H171  C17  O16   110.10  3.000
 JA7  C18   C17  O16   108.03  3.000
 JA7  H202  C20  H201  105.01  3.000
 JA7  H202  C20  C19   109.32  3.000
 JA7  H201  C20  C19   109.81  3.000
 JA7  H202  C20  C21   107.69  3.000
 JA7  H201  C20  C21   108.59  3.000
 JA7  C19   C20  C21   115.86  3.000
 JA7  O23   C21  O22   126.22  3.000
 JA7  O23   C21  C20   115.96  3.000
 JA7  O22   C21  C20   117.81  3.000
 JA7  H241  C24  C25   119.20  3.000
 JA7  H241  C24  C15   120.97  3.000
 JA7  C25   C24  C15   119.83  3.000
 JA7  H261  C26  C27   120.26  3.000
 JA7  H261  C26  C25   120.70  3.000
 JA7  C27   C26  C25   119.04  3.000
 JA7  O40   C28  N29   123.69  3.000
 JA7  N29   C28  C13   116.18  3.000
 JA7  O40   C28  C13   120.12  3.000
 JA7  C04   C02  N03   114.75  3.000
 JA7  N03   C02  O01   120.86  3.000
 JA7  C04   C02  O01   124.39  3.000
 JA7  H031  N03  C07   118.03  3.000
 JA7  H031  N03  C02   116.31  3.000
 JA7  C07   N03  C02   125.66  3.000
 JA7  H041  C04  C05   121.34  3.000
 JA7  H041  C04  C02   116.97  3.000
 JA7  C05   C04  C02   121.68  3.000
 JA7  H051  C05  C06   118.31  3.000
 JA7  H051  C05  C04   120.80  3.000
 JA7  C06   C05  C04   120.87  3.000
 JA7  C43   C06  C07   119.34  3.000
 JA7  C43   C06  C05   122.46  3.000
 JA7  C07   C06  C05   118.19  3.000
 JA7  C08   C07  C06   120.28  3.000
 JA7  C08   C07  N03   120.91  3.000
 JA7  C06   C07  N03   118.81  3.000
 JA7  H081  C08  C09   120.20  3.000
 JA7  H081  C08  C07   119.96  3.000
 JA7  C09   C08  C07   119.84  3.000
 JA7  H091  C09  C08   119.52  3.000
 JA7  H091  C09  C10   120.76  3.000
 JA7  C08   C09  C10   119.72  3.000
 JA7  O42   S11  O41   118.53  3.000
 JA7  O42   S11  N12   105.34  3.000
 JA7  O41   S11  N12   113.49  3.000
 JA7  N12   S11  C10   100.44  3.000
 JA7  O42   S11  C10   110.11  3.000
 JA7  O41   S11  C10   107.44  3.000
 JA7  C27   C14  C15   118.88  3.000
 JA7  C27   C14  C13   119.69  3.000
 JA7  C15   C14  C13   121.38  3.000
 JA7  C17   O16  C15   120.13  3.000
 JA7  H181  C18  H182  106.85  3.000
 JA7  H181  C18  C19   109.96  3.000
 JA7  H182  C18  C19   109.96  3.000
 JA7  H181  C18  C17   108.97  3.000
 JA7  H182  C18  C17   109.32  3.000
 JA7  C19   C18  C17   111.66  3.000
 JA7  H192  C19  H191  106.13  3.000
 JA7  H192  C19  C18   109.49  3.000
 JA7  H191  C19  C18   109.46  3.000
 JA7  H192  C19  C20   109.69  3.000
 JA7  H191  C19  C20   109.67  3.000
 JA7  C18   C19  C20   112.22  3.000
 JA7  H251  C25  C26   120.15  3.000
 JA7  H251  C25  C24   119.13  3.000
 JA7  C26   C25  C24   120.71  3.000
 JA7  H271  C27  C14   119.11  3.000
 JA7  H271  C27  C26   119.43  3.000
 JA7  C14   C27  C26   121.46  3.000
 JA7  C34   N29  C30   114.78  3.000
 JA7  C34   N29  C28   119.08  3.000
 JA7  C30   N29  C28   123.43  3.000
 JA7  H301  C30  H302  104.54  3.000
 JA7  H301  C30  C31   109.26  3.000
 JA7  H302  C30  C31   109.28  3.000
 JA7  H301  C30  N29   111.30  3.000
 JA7  H302  C30  N29   107.70  3.000
 JA7  C31   C30  N29   114.29  3.000
 JA7  O33   C31  O32   128.04  3.000
 JA7  O32   C31  C30   114.80  3.000
 JA7  O33   C31  C30   117.15  3.000
 JA7  H342  C34  H341  106.93  3.000
 JA7  H342  C34  C35   110.35  3.000
 JA7  H341  C34  C35   109.09  3.000
 JA7  H342  C34  N29   109.01  3.000
 JA7  H341  C34  N29   110.10  3.000
 JA7  C35   C34  N29   111.27  3.000
 JA7  S39   C35  C36   110.97  3.000
 JA7  C36   C35  C34   128.84  3.000
 JA7  S39   C35  C34   120.17  3.000
 JA7  H361  C36  C37   124.09  3.000
 JA7  H361  C36  C35   122.94  3.000
 JA7  C37   C36  C35   112.97  3.000
 JA7  H371  C37  C38   123.55  3.000
 JA7  H371  C37  C36   124.00  3.000
 JA7  C38   C37  C36   112.45  3.000
 JA7  H381  C38  S39   120.35  3.000
 JA7  H381  C38  C37   128.06  3.000
 JA7  S39   C38  C37   111.58  3.000
 JA7  C38   S39  C35    92.03  3.000
 JA7  H431  C43  C06   118.99  3.000
 JA7  H431  C43  C10   121.37  3.000
 JA7  C06   C43  C10   119.60  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_40  C34   N29  C28  C13   180.00   0.0  0
 JA7  CONST_42  O40   C28  N29  C34     0.00   0.0  0
 JA7  Var_01    C43   C10  S11  N12   -93.99  30.0  2
 JA7  Var_02    C14   C15  O16  C17  -178.15  30.0  2
 JA7  Var_03    S39   C35  C34  N29   -42.76  30.0  2
 JA7  Var_04    C13   N12  S11  C10    65.66  30.0  3
 JA7  Var_05    C18   C17  O16  C15  -179.52  30.0  3
 JA7  Var_06    C35   C34  N29  C28   121.39  30.0  3
 JA7  Var_07    C20   C19  C18  C17  -176.99  30.0  1
 JA7  Var_08    C18   C19  C20  C21  -179.25  30.0  3
 JA7  Var_09    C31   C30  N29  C28    71.75  30.0  3
 JA7  Var_10    C19   C18  C17  O16  -178.35  30.0  1
 JA7  Var_11    O22   C21  C20  C19    13.16  30.0  2
 JA7  Var_12    O33   C31  C30  N29    -3.40  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-6  C30   0.020
 JA7  plan-6  C31   0.020
 JA7  plan-6  O32   0.020
 JA7  plan-6  O33   0.020

