# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 21:23:59 2020
#   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  67  42  .  2021-08-12  2021-08-12  
;
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  -0.728   0.3125   0.1678   2.0693
 JAJ  C13   C  CH1    0  -0.310   0.1416  -0.9914   1.2058
 JAJ  C15   C  CR6    0   0.374   0.0069   0.2282  -1.0159
 JAJ  C17   C  CH2    0  -0.160  -1.7349   1.8648  -1.1815
 JAJ  C24   C  CR16   0  -0.235   1.5255  -0.2980  -2.8081
 JAJ  C26   C  CR16   0  -0.286   1.6845  -1.4639  -0.7300
 JAJ  C02   C  CR6    0   0.530   5.2402   1.5943  -2.9485
 JAJ  N03   N  NR16   0  -0.753   5.3999   0.7592  -1.8683
 JAJ  C04   C  CR6    0   0.421   4.6079   0.7326  -0.7568
 JAJ  C05   C  CR6    0   0.042   3.5276   1.6271  -0.6738
 JAJ  C06   C  CR16   0  -0.113   3.3148   2.5277  -1.7679
 JAJ  C07   C  CR16   0  -0.454   4.1202   2.5166  -2.8449
 JAJ  C08   C  C1     0  -0.294   2.6966   1.5866   0.4416
 JAJ  C09   C  C      0  -0.197   2.9296   0.6609   1.4382
 JAJ  S10   S  S      0   1.376   1.7587   0.5165   2.7537
 JAJ  O11   O  OS     0  -0.663   1.5821   1.8180   3.3777
 JAJ  C14   C  CR6    0   0.036   0.6091  -0.7537  -0.2169
 JAJ  O16   O  O2     0  -0.478  -0.9720   0.9346  -0.4273
 JAJ  C18   C  CH2    0  -0.455  -2.6420   2.6231  -0.2361
 JAJ  C19   C  CH2    0  -0.591  -3.5850   3.5313  -1.0075
 JAJ  O21   O  OC    -1  -0.632  -5.3378   5.1042  -0.7827
 JAJ  O22   O  O      0  -0.606  -4.4228   4.3188   1.0898
 JAJ  C23   C  CR16   0  -0.376   0.4558   0.4391  -2.3172
 JAJ  C25   C  CR16   0  -0.268   2.1529  -1.2459  -2.0182
 JAJ  C27   C  C      0   0.620  -1.3398  -1.4083   1.3037
 JAJ  N28   N  NT     0  -0.420  -1.7024  -2.5774   0.7474
 JAJ  C29   C  CH2    0  -0.500  -0.7830  -3.5968   0.2932
 JAJ  C30   C  C      0   0.418  -0.0950  -4.3883   1.4300
 JAJ  O31   O  OC    -1  -0.610   0.6077  -5.3414   1.0463
 JAJ  O32   O  O      0  -0.589  -0.2880  -3.9972   2.5932
 JAJ  C33   C  CH2    0  -0.406  -3.0925  -2.9773   0.9140
 JAJ  C34   C  CR5    0  -0.118  -3.9763  -2.4436  -0.1674
 JAJ  C35   C  CR15   0  -0.244  -4.6131  -3.1544  -1.1412
 JAJ  C36   C  CR15   0  -0.186  -5.3686  -2.3386  -2.0287
 JAJ  C37   C  CR15   0  -0.476  -5.2880  -1.0183  -1.7098
 JAJ  S38   S  S2     0   0.223  -4.2979  -0.7574  -0.3337
 JAJ  O39   O  O      0  -0.489  -2.1492  -0.6782   1.8547
 JAJ  O40   O  OS     0  -0.651   2.1592  -0.6257   3.5586
 JAJ  C41   C  C1     0  -0.246   4.0132  -0.2150   1.3649
 JAJ  C42   C  C1     0  -0.302   4.8561  -0.1718   0.2783
 JAJ  H121  H  HNC1   0   0.416  -0.2293   0.9843   1.8089
 JAJ  H131  H  HCH1   0   0.309   0.7350  -1.8029   1.6346
 JAJ  H172  H  HCH2   0   0.217  -1.0760   2.5675  -1.7041
 JAJ  H171  H  HCH2   0   0.212  -2.3182   1.3302  -1.9409
 JAJ  H241  H  HCR6   0   0.256   1.8716  -0.1123  -3.8165
 JAJ  H261  H  HCR6   0   0.264   2.1655  -2.2053  -0.1018
 JAJ  H031  H  HNR6   0   0.419   6.1734   0.1080  -1.9166
 JAJ  H061  H  HCR6   0   0.282   2.4821   3.2174  -1.7139
 JAJ  H071  H  HCR6   0   0.283   3.9603   3.1917  -3.6741
 JAJ  H081  H  H      0   0.288   1.8542   2.2666   0.4894
 JAJ  H182  H  HCH2   0   0.232  -3.2097   1.9126   0.3673
 JAJ  H181  H  HCH2   0   0.221  -2.0314   3.2102   0.4541
 JAJ  H192  H  HCH2   0   0.221  -4.1981   2.9334  -1.6921
 JAJ  H191  H  HCH2   0   0.224  -3.0114   4.2045  -1.6556
 JAJ  H231  H  HCR6   0   0.277  -0.0067   1.1776  -2.9571
 JAJ  H251  H  HCR6   0   0.252   2.9972  -1.8082  -2.3935
 JAJ  H291  H  HCH2   0   0.271  -1.3374  -4.2877  -0.3441
 JAJ  H292  H  HCH2   0   0.278  -0.0253  -3.1691  -0.3618
 JAJ  H331  H  HCH2   0   0.277  -3.1385  -4.0655   0.8834
 JAJ  H332  H  HCH2   0   0.272  -3.4546  -2.6790   1.8983
 JAJ  H351  H  HCR5   0   0.261  -4.5447  -4.2311  -1.2212
 JAJ  H361  H  HCR5   0   0.263  -5.9380  -2.7202  -2.8641
 JAJ  H371  H  HCR5   0   0.289  -5.7558  -0.1861  -2.2136
 JAJ  H411  H  H      0   0.288   4.1904  -0.9404   2.1464
 JAJ  H421  H  H      0   0.288   5.6937  -0.8538   0.2122
 JAJ  O01   O  O      0  -0.481   6.0013   1.5380  -3.9036
 JAJ  C20   C  C      0   0.417  -4.5309   4.3917  -0.1492

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    1.223  0.020  1.223
 JAJ  C02  C07   single    1.455  0.020  1.455
 JAJ  C02  N03   single    1.375  0.020  1.375
 JAJ  C07  C06   double    1.345  0.020  1.345
 JAJ  N03  C04   single    1.365  0.020  1.365
 JAJ  C06  C05   single    1.433  0.020  1.433
 JAJ  C04  C05   aromatic  1.405  0.020  1.405
 JAJ  C04  C42   aromatic  1.397  0.020  1.397
 JAJ  C05  C08   aromatic  1.391  0.020  1.391
 JAJ  C42  C41   aromatic  1.376  0.020  1.376
 JAJ  C08  C09   aromatic  1.380  0.020  1.380
 JAJ  C37  C36   aromatic  1.361  0.020  1.361
 JAJ  C37  S38   aromatic  1.715  0.020  1.715
 JAJ  C41  C09   aromatic  1.395  0.020  1.395
 JAJ  C09  S10   single    1.767  0.020  1.767
 JAJ  C36  C35   aromatic  1.423  0.020  1.423
 JAJ  S38  C34   aromatic  1.725  0.020  1.725
 JAJ  O40  S10   double    1.454  0.020  1.454
 JAJ  O11  S10   double    1.454  0.020  1.454
 JAJ  S10  N12   single    1.637  0.020  1.637
 JAJ  C35  C34   aromatic  1.364  0.020  1.364
 JAJ  O22  C20   deloc     1.246  0.020  1.246
 JAJ  C34  C33   single    1.495  0.020  1.495
 JAJ  O21  C20   deloc     1.249  0.020  1.249
 JAJ  C20  C19   single    1.540  0.020  1.540
 JAJ  C29  N28   single    1.446  0.020  1.446
 JAJ  C29  C30   single    1.547  0.020  1.547
 JAJ  O39  C27   double    1.221  0.020  1.221
 JAJ  N12  C13   single    1.456  0.020  1.456
 JAJ  N28  C27   single    1.345  0.020  1.345
 JAJ  N28  C33   single    1.456  0.020  1.456
 JAJ  C27  C13   single    1.542  0.020  1.542
 JAJ  C13  C14   single    1.516  0.020  1.516
 JAJ  C19  C18   single    1.520  0.020  1.520
 JAJ  O32  C30   deloc     1.242  0.020  1.242
 JAJ  C30  O31   deloc     1.245  0.020  1.245
 JAJ  C18  C17   single    1.514  0.020  1.514
 JAJ  O16  C17   single    1.420  0.020  1.420
 JAJ  O16  C15   single    1.343  0.020  1.343
 JAJ  C14  C15   aromatic  1.402  0.020  1.402
 JAJ  C14  C26   aromatic  1.387  0.020  1.387
 JAJ  C15  C23   aromatic  1.393  0.020  1.393
 JAJ  C26  C25   aromatic  1.388  0.020  1.388
 JAJ  C23  C24   aromatic  1.389  0.020  1.389
 JAJ  C25  C24   aromatic  1.384  0.020  1.384
 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  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  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   114.07  3.000
 JAJ  H121  N12  C13   115.23  3.000
 JAJ  S10   N12  C13   121.41  3.000
 JAJ  H131  C13  C27   107.22  3.000
 JAJ  H131  C13  C14   108.49  3.000
 JAJ  C27   C13  C14   113.46  3.000
 JAJ  H131  C13  N12   107.15  3.000
 JAJ  C14   C13  N12   113.30  3.000
 JAJ  C27   C13  N12   106.89  3.000
 JAJ  C23   C15  O16   124.39  3.000
 JAJ  C23   C15  C14   120.01  3.000
 JAJ  O16   C15  C14   115.57  3.000
 JAJ  H171  C17  H172  107.59  3.000
 JAJ  H171  C17  C18   110.96  3.000
 JAJ  H172  C17  C18   109.69  3.000
 JAJ  H171  C17  O16   109.52  3.000
 JAJ  H172  C17  O16   110.51  3.000
 JAJ  C18   C17  O16   108.57  3.000
 JAJ  H241  C24  C25   120.28  3.000
 JAJ  H241  C24  C23   118.99  3.000
 JAJ  C25   C24  C23   120.72  3.000
 JAJ  H261  C26  C25   119.69  3.000
 JAJ  H261  C26  C14   118.67  3.000
 JAJ  C25   C26  C14   121.64  3.000
 JAJ  C07   C02  N03   114.75  3.000
 JAJ  N03   C02  O01   120.90  3.000
 JAJ  C07   C02  O01   124.34  3.000
 JAJ  H031  N03  C04   118.01  3.000
 JAJ  H031  N03  C02   116.24  3.000
 JAJ  C04   N03  C02   125.75  3.000
 JAJ  C42   C04  C05   120.33  3.000
 JAJ  C42   C04  N03   120.86  3.000
 JAJ  C05   C04  N03   118.80  3.000
 JAJ  C08   C05  C06   122.80  3.000
 JAJ  C08   C05  C04   119.21  3.000
 JAJ  C06   C05  C04   117.98  3.000
 JAJ  H061  C06  C07   120.39  3.000
 JAJ  H061  C06  C05   118.46  3.000
 JAJ  C07   C06  C05   121.15  3.000
 JAJ  H071  C07  C06   121.36  3.000
 JAJ  H071  C07  C02   117.08  3.000
 JAJ  C06   C07  C02   121.56  3.000
 JAJ  H081  C08  C09   121.35  3.000
 JAJ  H081  C08  C05   118.77  3.000
 JAJ  C09   C08  C05   119.84  3.000
 JAJ  C41   C09  S10   120.16  3.000
 JAJ  S10   C09  C08   118.72  3.000
 JAJ  C41   C09  C08   120.95  3.000
 JAJ  O40   S10  O11   119.94  3.000
 JAJ  O11   S10  C09   109.08  3.000
 JAJ  O40   S10  C09   107.09  3.000
 JAJ  O11   S10  N12   105.23  3.000
 JAJ  O40   S10  N12   107.91  3.000
 JAJ  C09   S10  N12   106.95  3.000
 JAJ  C26   C14  C15   118.74  3.000
 JAJ  C26   C14  C13   120.39  3.000
 JAJ  C15   C14  C13   120.81  3.000
 JAJ  C17   O16  C15   120.22  3.000
 JAJ  H181  C18  H182  106.93  3.000
 JAJ  H181  C18  C19   110.27  3.000
 JAJ  H182  C18  C19   110.30  3.000
 JAJ  H181  C18  C17   109.19  3.000
 JAJ  H182  C18  C17   109.32  3.000
 JAJ  C19   C18  C17   110.75  3.000
 JAJ  H191  C19  H192  104.97  3.000
 JAJ  H191  C19  C18   110.02  3.000
 JAJ  H192  C19  C18   109.76  3.000
 JAJ  H191  C19  C20   107.92  3.000
 JAJ  H192  C19  C20   108.01  3.000
 JAJ  C18   C19  C20   115.61  3.000
 JAJ  H231  C23  C24   118.88  3.000
 JAJ  H231  C23  C15   121.24  3.000
 JAJ  C24   C23  C15   119.88  3.000
 JAJ  H251  C25  C26   120.26  3.000
 JAJ  H251  C25  C24   120.78  3.000
 JAJ  C26   C25  C24   118.96  3.000
 JAJ  O39   C27  N28   121.85  3.000
 JAJ  N28   C27  C13   117.90  3.000
 JAJ  O39   C27  C13   120.24  3.000
 JAJ  C33   N28  C29   116.70  3.000
 JAJ  C33   N28  C27   116.68  3.000
 JAJ  C29   N28  C27   124.85  3.000
 JAJ  H292  C29  H291  104.53  3.000
 JAJ  H292  C29  C30   109.49  3.000
 JAJ  H291  C29  C30   109.34  3.000
 JAJ  H292  C29  N28   110.76  3.000
 JAJ  H291  C29  N28   107.86  3.000
 JAJ  C30   C29  N28   114.38  3.000
 JAJ  O32   C30  O31   128.13  3.000
 JAJ  O31   C30  C29   114.60  3.000
 JAJ  O32   C30  C29   117.26  3.000
 JAJ  H332  C33  H331  106.53  3.000
 JAJ  H332  C33  C34   111.04  3.000
 JAJ  H331  C33  C34   108.14  3.000
 JAJ  H332  C33  N28   110.19  3.000
 JAJ  H331  C33  N28   108.14  3.000
 JAJ  C34   C33  N28   112.55  3.000
 JAJ  S38   C34  C35   110.72  3.000
 JAJ  C35   C34  C33   127.34  3.000
 JAJ  S38   C34  C33   121.94  3.000
 JAJ  H351  C35  C36   123.93  3.000
 JAJ  H351  C35  C34   122.83  3.000
 JAJ  C36   C35  C34   113.24  3.000
 JAJ  H361  C36  C37   123.72  3.000
 JAJ  H361  C36  C35   124.02  3.000
 JAJ  C37   C36  C35   112.26  3.000
 JAJ  H371  C37  S38   120.49  3.000
 JAJ  H371  C37  C36   127.81  3.000
 JAJ  S38   C37  C36   111.70  3.000
 JAJ  C37   S38  C34    92.08  3.000
 JAJ  H411  C41  C42   119.45  3.000
 JAJ  H411  C41  C09   120.71  3.000
 JAJ  C42   C41  C09   119.84  3.000
 JAJ  H421  C42  C41   120.17  3.000
 JAJ  H421  C42  C04   120.02  3.000
 JAJ  C41   C42  C04   119.79  3.000
 JAJ  O22   C20  O21   126.43  3.000
 JAJ  O21   C20  C19   115.65  3.000
 JAJ  O22   C20  C19   117.92  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     0.00   0.0  0
 JAJ  CONST_40  C33   N28  C27  C13   180.00   0.0  0
 JAJ  CONST_41  O39   C27  N28  C29   180.00   0.0  0
 JAJ  CONST_42  O39   C27  N28  C33     0.00   0.0  0
 JAJ  Var_01    C08   C09  S10  N12    57.71  30.0  2
 JAJ  Var_02    C14   C15  O16  C17  -173.99  30.0  2
 JAJ  Var_03    S38   C34  C33  N28   -67.14  30.0  2
 JAJ  Var_04    C09   S10  N12  C13    56.49  30.0  2
 JAJ  Var_05    C18   C17  O16  C15  -173.40  30.0  3
 JAJ  Var_06    C34   C33  N28  C27    88.34  30.0  3
 JAJ  Var_07    C20   C19  C18  C17  -178.13  30.0  1
 JAJ  Var_08    C19   C18  C17  O16  -174.11  30.0  1
 JAJ  Var_09    O22   C20  C19  C18     2.54  30.0  3
 JAJ  Var_10    C30   C29  N28  C27    73.29  30.0  2
 JAJ  Var_11    O32   C30  C29  N28    -6.86  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  C29   0.020
 JAJ  plan-5  C30   0.020
 JAJ  plan-5  O31   0.020
 JAJ  plan-5  O32   0.020
 JAJ  plan-6  C19   0.020
 JAJ  plan-6  O21   0.020
 JAJ  plan-6  O22   0.020
 JAJ  plan-6  C20   0.020

