# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 19:02:07 2020
#   Inital geometry file: a 156 line input string
#   Ligand name: 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)(F)c1cccc(NC(=O)Nc2ccc(Nc3nccc(Nc4cc([nH]n4)C5CCCC5)n3)cc2)c1
#
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
 CJ5  CJ5  1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea  ligand  63  38  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_CJ5
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
 CJ5  O01   O  O     0  -0.493   -3.7579  -0.5135   0.8204
 CJ5  C02   C  C     0   0.714   -4.1491   0.3555   0.0635
 CJ5  N03   N  NH1   0  -0.790   -5.4761   0.6049  -0.1889
 CJ5  C04   C  CR6   0   0.403   -6.5644  -0.0857   0.3395
 CJ5  C05   C  CR16  0  -0.294   -6.5510  -0.7111   1.5893
 CJ5  C06   C  CR16  0  -0.235   -7.6887  -1.3525   2.0484
 CJ5  C07   C  CR16  0  -0.307   -8.8578  -1.3805   1.3015
 CJ5  C08   C  CR6   0  -0.177   -8.8733  -0.7433   0.0697
 CJ5  C09   C  CT    0   1.051  -10.0971  -0.7461  -0.7921
 CJ5  F10   F  F     0  -0.302  -11.1505  -1.3039  -0.1903
 CJ5  F11   F  F     0  -0.314  -10.4596   0.4947  -1.1477
 CJ5  F12   F  F     0  -0.315   -9.8958  -1.4228  -1.9333
 CJ5  C13   C  CR16  0  -0.373   -7.7375  -0.1060  -0.4116
 CJ5  N14   N  NH1   0  -0.783   -3.3194   1.1855  -0.6351
 CJ5  C15   C  CR6   0   0.339   -1.9192   1.1876  -0.5358
 CJ5  C16   C  CR16  0  -0.279   -1.1638   0.0175  -0.4813
 CJ5  C17   C  CR16  0  -0.356    0.2146   0.0840  -0.4133
 CJ5  C18   C  CR16  0  -0.315   -1.2477   2.4044  -0.5451
 CJ5  C19   C  CR16  0  -0.309    0.1365   2.4765  -0.4965
 CJ5  C20   C  CR6   0   0.355    0.8943   1.3073  -0.4178
 CJ5  N21   N  NH1   0  -0.771    2.2820   1.2488  -0.3482
 CJ5  C22   C  CR6   0   0.614    3.2297   2.2272  -0.3257
 CJ5  N23   N  N     0  -0.499    2.8710   3.5009  -0.3824
 CJ5  C24   C  CR16  0   0.001    3.8773   4.3804  -0.3531
 CJ5  C25   C  CR16  0  -0.463    5.1964   4.0275  -0.2718
 CJ5  C26   C  CR6   0   0.562    5.4608   2.6416  -0.2174
 CJ5  N27   N  NH1   0  -0.755    6.7419   2.2168  -0.1357
 CJ5  C28   C  CR5   0   0.454    7.2256   0.9196  -0.0726
 CJ5  N29   N  N     0  -0.326    8.5355   0.7685  -0.0122
 CJ5  N30   N  NR15  0  -0.498    8.7188  -0.5532   0.0416
 CJ5  C31   C  CR5   0   0.474    7.5739  -1.2545   0.0156
 CJ5  C32   C  CH1   0  -0.342    7.5271  -2.7420   0.0684
 CJ5  C33   C  CH2   0  -0.446    8.3131  -3.4530  -1.0718
 CJ5  C34   C  CH2   0  -0.443    9.1703  -4.5312  -0.3883
 CJ5  C35   C  CH2   0  -0.454    8.5081  -4.7476   0.9706
 CJ5  C36   C  CH2   0  -0.428    8.0950  -3.3374   1.3721
 CJ5  C37   C  CR15  0  -0.565    6.5584  -0.3228  -0.0596
 CJ5  N38   N  N     0  -0.529    4.4791   1.7564  -0.2443
 CJ5  H031  H  HNH1  0   0.413   -5.6910   1.2191  -0.9598
 CJ5  H051  H  HCR6  0   0.281   -5.6681  -0.6952   2.2075
 CJ5  H061  H  HCR6  0   0.270   -7.6646  -1.8344   3.0166
 CJ5  H071  H  HCR6  0   0.270   -9.7295  -1.8879   1.6889
 CJ5  H131  H  HCR6  0   0.285   -7.7497   0.3829  -1.3791
 CJ5  H141  H  HNH1  0   0.409   -3.7259   1.9956  -1.0782
 CJ5  H161  H  HCR6  0   0.266   -1.6380  -0.9523  -0.5022
 CJ5  H171  H  HCR6  0   0.268    0.7794  -0.8401  -0.3668
 CJ5  H181  H  HCR6  0   0.266   -1.8141   3.3271  -0.5928
 CJ5  H191  H  HCR6  0   0.286    0.6197   3.4395  -0.5091
 CJ5  H211  H  HNH1  0   0.407    2.6715   0.3198  -0.2976
 CJ5  H241  H  HCR6  0   0.268    3.5970   5.4269  -0.3983
 CJ5  H251  H  HCR6  0   0.278    5.9855   4.7651  -0.2505
 CJ5  H271  H  HNH1  0   0.410    7.4533   2.9317  -0.1211
 CJ5  H301  H  HNR5  0   0.412    9.6584  -0.9133   0.0878
 CJ5  H321  H  HCH1  0   0.266    6.4750  -3.0261  -0.0034
 CJ5  H332  H  HCH2  0   0.243    7.6116  -3.8986  -1.7777
 CJ5  H331  H  HCH2  0   0.237    8.9262  -2.7555  -1.6438
 CJ5  H341  H  HCH2  0   0.235    9.2448  -5.4438  -0.9806
 CJ5  H342  H  HCH2  0   0.224   10.1883  -4.1620  -0.2390
 CJ5  H351  H  HCH2  0   0.222    7.6237  -5.3830   0.8677
 CJ5  H352  H  HCH2  0   0.235    9.1675  -5.2235   1.6978
 CJ5  H362  H  HCH2  0   0.224    8.9761  -2.7768   1.6984
 CJ5  H361  H  HCH2  0   0.246    7.3696  -3.3030   2.1859
 CJ5  H371  H  HCR5  0   0.271    5.5023  -0.5131  -0.0975

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
 CJ5  F12  C09   single    1.342  0.020  1.342
 CJ5  C09  F10   single    1.335  0.020  1.335
 CJ5  C09  F11   single    1.341  0.020  1.341
 CJ5  C09  C08   single    1.497  0.020  1.497
 CJ5  C07  C08   aromatic  1.387  0.020  1.387
 CJ5  C07  C06   aromatic  1.388  0.020  1.388
 CJ5  C08  C13   aromatic  1.388  0.020  1.388
 CJ5  C06  C05   aromatic  1.384  0.020  1.384
 CJ5  C13  C04   aromatic  1.393  0.020  1.393
 CJ5  C05  C04   aromatic  1.398  0.020  1.398
 CJ5  C04  N03   single    1.393  0.020  1.393
 CJ5  N03  C02   single    1.374  0.020  1.374
 CJ5  O01  C02   double    1.217  0.020  1.217
 CJ5  C02  N14   single    1.366  0.020  1.366
 CJ5  N14  C15   single    1.404  0.020  1.404
 CJ5  C34  C35   single    1.527  0.020  1.527
 CJ5  C34  C33   single    1.538  0.020  1.538
 CJ5  C16  C15   aromatic  1.394  0.020  1.394
 CJ5  C16  C17   aromatic  1.382  0.020  1.382
 CJ5  C35  C36   single    1.523  0.020  1.523
 CJ5  C15  C18   aromatic  1.390  0.020  1.390
 CJ5  C33  C32   single    1.557  0.020  1.557
 CJ5  C17  C20   aromatic  1.399  0.020  1.399
 CJ5  C18  C19   aromatic  1.387  0.020  1.387
 CJ5  C36  C32   single    1.542  0.020  1.542
 CJ5  C32  C31   single    1.489  0.020  1.489
 CJ5  C20  C19   aromatic  1.396  0.020  1.396
 CJ5  C20  N21   single    1.391  0.020  1.391
 CJ5  C31  C37   aromatic  1.380  0.020  1.380
 CJ5  C31  N30   aromatic  1.343  0.020  1.343
 CJ5  N21  C22   single    1.362  0.020  1.362
 CJ5  C37  C28   aromatic  1.410  0.020  1.410
 CJ5  N30  N29   aromatic  1.335  0.020  1.335
 CJ5  C22  N38   aromatic  1.338  0.020  1.338
 CJ5  C22  N23   aromatic  1.324  0.020  1.324
 CJ5  N38  C26   aromatic  1.322  0.020  1.322
 CJ5  C28  N29   aromatic  1.320  0.020  1.320
 CJ5  C28  N27   single    1.386  0.020  1.386
 CJ5  N23  C24   aromatic  1.337  0.020  1.337
 CJ5  C26  N27   single    1.352  0.020  1.352
 CJ5  C26  C25   aromatic  1.412  0.020  1.412
 CJ5  C24  C25   aromatic  1.368  0.020  1.368
 CJ5  N03  H031  single    0.860  0.020  1.020
 CJ5  C05  H051  single    0.930  0.020  1.080
 CJ5  C06  H061  single    0.930  0.020  1.080
 CJ5  C07  H071  single    0.930  0.020  1.080
 CJ5  C13  H131  single    0.930  0.020  1.080
 CJ5  N14  H141  single    0.860  0.020  1.020
 CJ5  C16  H161  single    0.930  0.020  1.080
 CJ5  C17  H171  single    0.930  0.020  1.080
 CJ5  C18  H181  single    0.930  0.020  1.080
 CJ5  C19  H191  single    0.930  0.020  1.080
 CJ5  N21  H211  single    0.860  0.020  1.020
 CJ5  C24  H241  single    0.930  0.020  1.080
 CJ5  C25  H251  single    0.930  0.020  1.080
 CJ5  N27  H271  single    0.860  0.020  1.020
 CJ5  N30  H301  single    0.860  0.020  1.020
 CJ5  C32  H321  single    0.970  0.020  1.090
 CJ5  C33  H332  single    0.970  0.020  1.090
 CJ5  C33  H331  single    0.970  0.020  1.090
 CJ5  C34  H341  single    0.970  0.020  1.090
 CJ5  C34  H342  single    0.970  0.020  1.090
 CJ5  C35  H351  single    0.970  0.020  1.090
 CJ5  C35  H352  single    0.970  0.020  1.090
 CJ5  C36  H362  single    0.970  0.020  1.090
 CJ5  C36  H361  single    0.970  0.020  1.090
 CJ5  C37  H371  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
 CJ5  N14   C02  N03   112.49  3.000
 CJ5  N14   C02  O01   123.83  3.000
 CJ5  N03   C02  O01   123.68  3.000
 CJ5  H031  N03  C04   115.17  3.000
 CJ5  H031  N03  C02   117.18  3.000
 CJ5  C04   N03  C02   126.51  3.000
 CJ5  C13   C04  C05   118.93  3.000
 CJ5  C05   C04  N03   123.61  3.000
 CJ5  C13   C04  N03   117.42  3.000
 CJ5  H051  C05  C06   119.32  3.000
 CJ5  H051  C05  C04   120.94  3.000
 CJ5  C06   C05  C04   119.74  3.000
 CJ5  H061  C06  C07   119.44  3.000
 CJ5  H061  C06  C05   119.00  3.000
 CJ5  C07   C06  C05   121.55  3.000
 CJ5  H071  C07  C08   121.68  3.000
 CJ5  H071  C07  C06   119.75  3.000
 CJ5  C08   C07  C06   118.57  3.000
 CJ5  C13   C08  C09   118.04  3.000
 CJ5  C13   C08  C07   120.64  3.000
 CJ5  C09   C08  C07   121.30  3.000
 CJ5  F12   C09  F11   106.36  3.000
 CJ5  F11   C09  F10   107.03  3.000
 CJ5  F12   C09  F10   106.92  3.000
 CJ5  F11   C09  C08   111.84  3.000
 CJ5  F10   C09  C08   112.73  3.000
 CJ5  F12   C09  C08   111.59  3.000
 CJ5  H131  C13  C08   120.47  3.000
 CJ5  H131  C13  C04   118.96  3.000
 CJ5  C08   C13  C04   120.57  3.000
 CJ5  H141  N14  C15   115.58  3.000
 CJ5  H141  N14  C02   117.90  3.000
 CJ5  C15   N14  C02   124.80  3.000
 CJ5  C18   C15  C16   118.25  3.000
 CJ5  C18   C15  N14   118.87  3.000
 CJ5  C16   C15  N14   122.83  3.000
 CJ5  H161  C16  C17   118.84  3.000
 CJ5  H161  C16  C15   121.01  3.000
 CJ5  C17   C16  C15   120.15  3.000
 CJ5  H171  C17  C20   119.49  3.000
 CJ5  H171  C17  C16   118.74  3.000
 CJ5  C20   C17  C16   121.77  3.000
 CJ5  H181  C18  C19   118.61  3.000
 CJ5  H181  C18  C15   119.55  3.000
 CJ5  C19   C18  C15   121.84  3.000
 CJ5  H191  C19  C20   120.40  3.000
 CJ5  H191  C19  C18   119.58  3.000
 CJ5  C20   C19  C18   120.02  3.000
 CJ5  N21   C20  C19   125.44  3.000
 CJ5  N21   C20  C17   116.60  3.000
 CJ5  C19   C20  C17   117.96  3.000
 CJ5  H211  N21  C22   113.08  3.000
 CJ5  H211  N21  C20   115.25  3.000
 CJ5  C22   N21  C20   131.67  3.000
 CJ5  N38   C22  N23   126.44  3.000
 CJ5  N23   C22  N21   120.10  3.000
 CJ5  N38   C22  N21   113.45  3.000
 CJ5  C24   N23  C22   115.34  3.000
 CJ5  H241  C24  C25   120.05  3.000
 CJ5  H241  C24  N23   116.07  3.000
 CJ5  C25   C24  N23   123.88  3.000
 CJ5  H251  C25  C26   122.18  3.000
 CJ5  H251  C25  C24   121.96  3.000
 CJ5  C26   C25  C24   115.86  3.000
 CJ5  N38   C26  N27   119.63  3.000
 CJ5  N27   C26  C25   119.22  3.000
 CJ5  N38   C26  C25   121.15  3.000
 CJ5  H271  N27  C28   114.63  3.000
 CJ5  H271  N27  C26   116.51  3.000
 CJ5  C28   N27  C26   128.86  3.000
 CJ5  C37   C28  N29   111.60  3.000
 CJ5  N29   C28  N27   117.10  3.000
 CJ5  C37   C28  N27   131.30  3.000
 CJ5  N30   N29  C28   104.56  3.000
 CJ5  H301  N30  C31   127.55  3.000
 CJ5  H301  N30  N29   118.92  3.000
 CJ5  C31   N30  N29   113.52  3.000
 CJ5  C37   C31  C32   130.77  3.000
 CJ5  C37   C31  N30   106.01  3.000
 CJ5  C32   C31  N30   123.21  3.000
 CJ5  H321  C32  C36   108.06  3.000
 CJ5  H321  C32  C33   108.62  3.000
 CJ5  C36   C32  C33   104.89  3.000
 CJ5  H321  C32  C31   106.73  3.000
 CJ5  C36   C32  C31   113.84  3.000
 CJ5  C33   C32  C31   114.48  3.000
 CJ5  H331  C33  H332  106.47  3.000
 CJ5  H331  C33  C34   111.60  3.000
 CJ5  H332  C33  C34   111.09  3.000
 CJ5  H331  C33  C32   112.07  3.000
 CJ5  H332  C33  C32   109.64  3.000
 CJ5  C34   C33  C32   106.03  3.000
 CJ5  H342  C34  H341  107.04  3.000
 CJ5  H342  C34  C35   109.28  3.000
 CJ5  H341  C34  C35   113.23  3.000
 CJ5  H342  C34  C33   110.06  3.000
 CJ5  H341  C34  C33   112.55  3.000
 CJ5  C35   C34  C33   104.66  3.000
 CJ5  H352  C35  H351  107.33  3.000
 CJ5  H352  C35  C36   113.09  3.000
 CJ5  H351  C35  C36   110.08  3.000
 CJ5  H352  C35  C34   113.13  3.000
 CJ5  H351  C35  C34   110.44  3.000
 CJ5  C36   C35  C34   102.77  3.000
 CJ5  H361  C36  H362  107.27  3.000
 CJ5  H361  C36  C35   113.97  3.000
 CJ5  H362  C36  C35   109.54  3.000
 CJ5  H361  C36  C32   111.95  3.000
 CJ5  H362  C36  C32   110.54  3.000
 CJ5  C35   C36  C32   103.57  3.000
 CJ5  H371  C37  C31   127.29  3.000
 CJ5  H371  C37  C28   128.40  3.000
 CJ5  C31   C37  C28   104.31  3.000
 CJ5  C26   N38  C22   117.33  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
 CJ5  CONST_01  C07   C08  C13  C04     0.00   0.0  0
 CJ5  CONST_02  C07   C06  C05  C04     0.00   0.0  0
 CJ5  CONST_03  C08   C07  C06  C05     0.00   0.0  0
 CJ5  CONST_04  C08   C13  C04  C05     0.00   0.0  0
 CJ5  CONST_05  C13   C08  C07  C06     0.00   0.0  0
 CJ5  CONST_06  C13   C04  C05  C06     0.00   0.0  0
 CJ5  CONST_07  C20   C17  C16  C15     0.00   0.0  0
 CJ5  CONST_08  C20   C19  C18  C15     0.00   0.0  0
 CJ5  CONST_09  C19   C18  C15  C16     0.00   0.0  0
 CJ5  CONST_10  C19   C20  C17  C16     0.00   0.0  0
 CJ5  CONST_11  C18   C15  C16  C17     0.00   0.0  0
 CJ5  CONST_12  C18   C19  C20  C17     0.00   0.0  0
 CJ5  CONST_13  C25   C26  N38  C22     0.00   0.0  0
 CJ5  CONST_14  C25   C24  N23  C22     0.00   0.0  0
 CJ5  CONST_15  C26   N38  C22  N23     0.00   0.0  0
 CJ5  CONST_16  C26   C25  C24  N23     0.00   0.0  0
 CJ5  CONST_17  N38   C22  N23  C24     0.00   0.0  0
 CJ5  CONST_18  N38   C26  C25  C24     0.00   0.0  0
 CJ5  CONST_19  N30   C31  C37  C28     0.00   0.0  0
 CJ5  CONST_20  C31   N30  N29  C28     0.00   0.0  0
 CJ5  CONST_21  C37   C31  N30  N29     0.00   0.0  0
 CJ5  CONST_22  C31   C37  C28  N29     0.00   0.0  0
 CJ5  CONST_23  C37   C28  N29  N30     0.00   0.0  0
 CJ5  CONST_24  C32   C31  C37  C28   180.00   0.0  0
 CJ5  CONST_25  C32   C31  N30  N29   180.00   0.0  0
 CJ5  CONST_26  C08   C13  C04  N03   180.00   0.0  0
 CJ5  CONST_27  C06   C05  C04  N03   180.00   0.0  0
 CJ5  CONST_28  C09   C08  C13  C04   180.00   0.0  0
 CJ5  CONST_29  C09   C08  C07  C06   180.00   0.0  0
 CJ5  CONST_30  C17   C16  C15  N14   180.00   0.0  0
 CJ5  CONST_31  C19   C18  C15  N14   180.00   0.0  0
 CJ5  CONST_32  N21   C20  C17  C16   180.00   0.0  0
 CJ5  CONST_33  N21   C20  C19  C18   180.00   0.0  0
 CJ5  CONST_34  C26   N38  C22  N21   180.00   0.0  0
 CJ5  CONST_35  C24   N23  C22  N21   180.00   0.0  0
 CJ5  CONST_36  N27   C26  N38  C22   180.00   0.0  0
 CJ5  CONST_37  N27   C26  C25  C24   180.00   0.0  0
 CJ5  CONST_38  C31   C37  C28  N27   180.00   0.0  0
 CJ5  CONST_39  N30   N29  C28  N27   180.00   0.0  0
 CJ5  CONST_40  H061  C06  C05  C04   180.00   0.0  0
 CJ5  CONST_41  H071  C07  C06  C05   180.00   0.0  0
 CJ5  CONST_42  H131  C13  C04  C05   180.00   0.0  0
 CJ5  CONST_43  H051  C05  C06  C07   180.00   0.0  0
 CJ5  CONST_44  H171  C17  C16  C15   180.00   0.0  0
 CJ5  CONST_45  H191  C19  C18  C15   180.00   0.0  0
 CJ5  CONST_46  H181  C18  C15  C16   180.00   0.0  0
 CJ5  CONST_47  H161  C16  C15  C18   180.00   0.0  0
 CJ5  CONST_48  H241  C24  N23  C22   180.00   0.0  0
 CJ5  CONST_49  H251  C25  C24  N23   180.00   0.0  0
 CJ5  CONST_50  H301  N30  N29  C28   180.00   0.0  0
 CJ5  CONST_51  H371  C37  C28  N29   180.00   0.0  0
 CJ5  CONST_58  C04   N03  C02  O01     0.00   0.0  0
 CJ5  CONST_59  C15   N14  C02  O01     0.00   0.0  0
 CJ5  CONST_60  C15   N14  C02  N03   180.00   0.0  0
 CJ5  CONST_61  N14   C02  N03  C04   180.00   0.0  0
 CJ5  Var_01    C35   C34  C33  C32    19.60  30.0  1
 CJ5  Var_02    C34   C35  C36  C32    42.46  30.0  1
 CJ5  Var_03    C36   C35  C34  C33   -38.43  30.0  1
 CJ5  Var_04    C22   N21  C20  C17  -179.64  30.0  2
 CJ5  Var_05    N38   C22  N21  C20   179.60  30.0  2
 CJ5  Var_06    C28   N27  C26  C25  -179.96  30.0  2
 CJ5  Var_07    C37   C28  N27  C26    -0.75  30.0  1
 CJ5  Var_08    F12   C09  C08  C07  -114.60  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
 CJ5  chir_01  C32  C33  C36  C31  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
 CJ5  plan-1  N27   0.020
 CJ5  plan-1  C28   0.020
 CJ5  plan-1  N29   0.020
 CJ5  plan-1  N30   0.020
 CJ5  plan-1  C31   0.020
 CJ5  plan-1  C32   0.020
 CJ5  plan-1  C37   0.020
 CJ5  plan-1  H301  0.020
 CJ5  plan-1  H371  0.020
 CJ5  plan-2  N03   0.020
 CJ5  plan-2  C04   0.020
 CJ5  plan-2  C05   0.020
 CJ5  plan-2  C06   0.020
 CJ5  plan-2  C07   0.020
 CJ5  plan-2  C08   0.020
 CJ5  plan-2  C09   0.020
 CJ5  plan-2  C13   0.020
 CJ5  plan-2  H051  0.020
 CJ5  plan-2  H061  0.020
 CJ5  plan-2  H071  0.020
 CJ5  plan-2  H131  0.020
 CJ5  plan-3  N14   0.020
 CJ5  plan-3  C15   0.020
 CJ5  plan-3  C16   0.020
 CJ5  plan-3  C17   0.020
 CJ5  plan-3  C18   0.020
 CJ5  plan-3  C19   0.020
 CJ5  plan-3  C20   0.020
 CJ5  plan-3  N21   0.020
 CJ5  plan-3  H161  0.020
 CJ5  plan-3  H171  0.020
 CJ5  plan-3  H181  0.020
 CJ5  plan-3  H191  0.020
 CJ5  plan-4  N21   0.020
 CJ5  plan-4  C22   0.020
 CJ5  plan-4  N23   0.020
 CJ5  plan-4  C24   0.020
 CJ5  plan-4  C25   0.020
 CJ5  plan-4  C26   0.020
 CJ5  plan-4  N27   0.020
 CJ5  plan-4  N38   0.020
 CJ5  plan-4  H241  0.020
 CJ5  plan-4  H251  0.020
 CJ5  plan-5  O01   0.020
 CJ5  plan-5  C02   0.020
 CJ5  plan-5  N03   0.020
 CJ5  plan-5  C04   0.020
 CJ5  plan-5  N14   0.020
 CJ5  plan-5  C15   0.020
 CJ5  plan-5  H031  0.020
 CJ5  plan-5  H141  0.020

