# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 13:19:43 2020
#   Inital geometry file: a 158 line input string
#   Ligand name: 3-{5-[(2-fluorophenyl)amino]-1H-indazol-1-yl}-N-(3,4,5-trimethoxyphenyl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(NC(=O)c2cccc(c2)n3ncc4cc(Nc5ccccc5F)ccc34)cc(OC)c1OC
#
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
 JK2  JK2  3-{5-[(2-fluorophenyl)amino]-1H-indazol-1-yl}-N-(3,4,5-trimethoxyphenyl)benzamide  ligand  63  38  .  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_JK2
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
 JK2  C12   C  CR16  0  -0.280    3.5685   1.6932  -0.0014
 JK2  C13   C  CR15  0  -0.095    3.2771  -1.4000   1.7536
 JK2  C14   C  CR16  0  -0.544   -5.9783   1.0126  -0.7720
 JK2  C16   C  CR16  0  -0.319   -0.4342   0.2055   1.1536
 JK2  C18   C  C     0   0.531   -2.8864   0.0483   0.9659
 JK2  C26   C  CR6   0   0.362    5.7878   0.6711  -0.1701
 JK2  C27   C  CR6   0   0.439   -5.1798   0.1742   0.0054
 JK2  C31   C  CR6   0   0.206    7.9874  -0.1697  -0.9591
 JK2  C35   C  CR56  0  -0.100    4.0559  -0.4609   1.0233
 JK2  C36   C  CR56  0   0.420    3.1666   0.5869   0.7531
 JK2  C28   C  CR6   0   0.457    9.3537   0.1231  -0.9591
 JK2  C07   C  CR16  0  -0.403   10.3208  -0.7978  -1.2909
 JK2  C04   C  CR16  0  -0.270    9.9382  -2.0902  -1.6299
 JK2  C10   C  CR16  0  -0.322    7.6266  -1.4697  -1.3228
 JK2  C05   C  CR16  0  -0.259    8.5899  -2.4155  -1.6429
 JK2  N21   N  NH1   0  -0.800    7.0844   0.8264  -0.6440
 JK2  C11   C  CR16  0  -0.343    4.8650   1.7095  -0.4546
 JK2  C17   C  CR16  0  -0.411    5.3822  -0.4175   0.5807
 JK2  N37   N  NR5   0  -0.516    1.9708   0.2283   1.3180
 JK2  N19   N  N     0  -0.235    2.0530  -0.9739   1.9085
 JK2  C30   C  CR6   0   0.376    0.7485   0.9178   1.3015
 JK2  C09   C  CR16  0  -0.309    0.7192   2.3012   1.4465
 JK2  C06   C  CR16  0  -0.237   -0.4964   2.9653   1.4111
 JK2  C29   C  CR6   0  -0.029   -1.6501   0.8774   1.1164
 JK2  C08   C  CR16  0  -0.302   -1.6806   2.2645   1.2445
 JK2  O22   O  O     0  -0.458   -2.9323  -1.0893   1.4011
 JK2  N20   N  NH1   0  -0.766   -3.9007   0.6576   0.3060
 JK2  C15   C  CR16  0  -0.515   -5.6570  -1.0581   0.4406
 JK2  C33   C  CR6   0   0.371   -6.9485  -1.4453   0.0838
 JK2  O24   O  O2    0  -0.465   -7.5014  -2.6130   0.4516
 JK2  C02   C  CH3   0  -0.440   -6.7344  -3.5149   1.2244
 JK2  C34   C  CR6   0   0.159   -7.7546  -0.6242  -0.7047
 JK2  O25   O  O2    0  -0.481   -8.9982  -1.0318  -1.0730
 JK2  C03   C  CH3   0  -0.408  -10.0299  -0.6332  -0.1806
 JK2  C32   C  CR6   0   0.353   -7.2632   0.6151  -1.1230
 JK2  O23   O  O2    0  -0.462   -8.1014   1.3512  -1.8693
 JK2  C01   C  CH3   0  -0.441   -7.6674   2.6179  -2.3240
 JK2  H12   H  HCR6  0   0.280    2.8971   2.5036  -0.2482
 JK2  H13   H  HCR5  0   0.277    3.5822  -2.3519   2.1609
 JK2  H16   H  HCR6  0   0.277   -0.4040  -0.8708   1.0536
 JK2  H07   H  HCR6  0   0.279   11.3636  -0.5078  -1.2705
 JK2  H04   H  HCR6  0   0.262   10.6885  -2.8266  -1.8827
 JK2  H10   H  HCR6  0   0.284    6.5813  -1.7433  -1.3671
 JK2  H05   H  HCR6  0   0.261    8.2743  -3.4130  -1.9184
 JK2  HN21  H  HNH1  0   0.401    7.3772   1.7733  -0.8190
 JK2  H11   H  HCR6  0   0.274    5.1973   2.5480  -1.0549
 JK2  H17   H  HCR6  0   0.281    6.0650  -1.2182   0.8313
 JK2  H09   H  HCR6  0   0.289    1.6294   2.8596   1.6173
 JK2  H06   H  HCR6  0   0.276   -0.5201   4.0389   1.5373
 JK2  H08   H  HCR6  0   0.270   -2.6160   2.8094   1.2535
 JK2  HN20  H  HNH1  0   0.425   -3.6956   1.5597  -0.0958
 JK2  H15   H  HCR6  0   0.303   -5.0362  -1.6968   1.0443
 JK2  H02   H  HCH3  0   0.230   -6.4593  -3.0929   2.1942
 JK2  H02A  H  HCH3  0   0.263   -7.3608  -4.3880   1.3888
 JK2  H02B  H  HCH3  0   0.230   -5.8261  -3.8276   0.7037
 JK2  H03   H  HCH3  0   0.220   -9.8601  -1.0100   0.8311
 JK2  H03A  H  HCH3  0   0.221  -10.1309   0.4539  -0.1373
 JK2  H03B  H  HCH3  0   0.236  -10.9610  -1.0543  -0.5561
 JK2  H01   H  HCH3  0   0.263   -8.4867   3.0329  -2.9055
 JK2  H01A  H  HCH3  0   0.231   -7.4459   3.2950  -1.4952
 JK2  H01B  H  HCH3  0   0.230   -6.7851   2.5416  -2.9644
 JK2  F38   F  F     0  -0.318    9.7259   1.3747  -0.6244
 JK2  H14   H  HCR6  0   0.294   -5.5835   1.9673  -1.0941

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
 JK2  C12  C36   aromatic  1.398  0.020  1.398
 JK2  C12  C11   aromatic  1.374  0.020  1.374
 JK2  C13  C35   aromatic  1.422  0.020  1.422
 JK2  C13  N19   aromatic  1.305  0.020  1.305
 JK2  C14  C27   aromatic  1.395  0.020  1.395
 JK2  C14  C32   aromatic  1.390  0.020  1.390
 JK2  C16  C30   aromatic  1.389  0.020  1.389
 JK2  C16  C29   aromatic  1.390  0.020  1.390
 JK2  C18  C29   single    1.496  0.020  1.496
 JK2  C18  O22   double    1.219  0.020  1.219
 JK2  C18  N20   single    1.355  0.020  1.355
 JK2  C26  N21   single    1.389  0.020  1.389
 JK2  C26  C11   aromatic  1.418  0.020  1.418
 JK2  C26  C17   aromatic  1.383  0.020  1.383
 JK2  C27  N20   single    1.400  0.020  1.400
 JK2  C27  C15   aromatic  1.391  0.020  1.391
 JK2  C31  C28   aromatic  1.397  0.020  1.397
 JK2  C31  C10   aromatic  1.397  0.020  1.397
 JK2  C31  N21   single    1.381  0.020  1.381
 JK2  C35  C36   aromatic  1.401  0.020  1.401
 JK2  C35  C17   aromatic  1.399  0.020  1.399
 JK2  C36  N37   aromatic  1.370  0.020  1.370
 JK2  F38  C28   single    1.348  0.020  1.348
 JK2  C28  C07   aromatic  1.376  0.020  1.376
 JK2  C07  C04   aromatic  1.390  0.020  1.390
 JK2  C04  C05   aromatic  1.387  0.020  1.387
 JK2  C10  C05   aromatic  1.388  0.020  1.388
 JK2  N37  N19   aromatic  1.342  0.020  1.342
 JK2  N37  C30   single    1.403  0.020  1.403
 JK2  C30  C09   aromatic  1.391  0.020  1.391
 JK2  C09  C06   aromatic  1.386  0.020  1.386
 JK2  C06  C08   aromatic  1.386  0.020  1.386
 JK2  C29  C08   aromatic  1.393  0.020  1.393
 JK2  C15  C33   aromatic  1.395  0.020  1.395
 JK2  C33  O24   single    1.343  0.020  1.343
 JK2  C33  C34   aromatic  1.395  0.020  1.395
 JK2  O24  C02   single    1.414  0.020  1.414
 JK2  C34  O25   single    1.360  0.020  1.360
 JK2  C34  C32   aromatic  1.397  0.020  1.397
 JK2  O25  C03   single    1.421  0.020  1.421
 JK2  C32  O23   single    1.342  0.020  1.342
 JK2  O23  C01   single    1.414  0.020  1.414
 JK2  C12  H12   single    0.930  0.020  1.080
 JK2  C13  H13   single    0.930  0.020  1.080
 JK2  C14  H14   single    0.930  0.020  1.080
 JK2  C16  H16   single    0.930  0.020  1.080
 JK2  C07  H07   single    0.930  0.020  1.080
 JK2  C04  H04   single    0.930  0.020  1.080
 JK2  C10  H10   single    0.930  0.020  1.080
 JK2  C05  H05   single    0.930  0.020  1.080
 JK2  N21  HN21  single    0.860  0.020  1.020
 JK2  C11  H11   single    0.930  0.020  1.080
 JK2  C17  H17   single    0.930  0.020  1.080
 JK2  C09  H09   single    0.930  0.020  1.080
 JK2  C06  H06   single    0.930  0.020  1.080
 JK2  C08  H08   single    0.930  0.020  1.080
 JK2  N20  HN20  single    0.860  0.020  1.020
 JK2  C15  H15   single    0.930  0.020  1.080
 JK2  C02  H02   single    0.970  0.020  1.090
 JK2  C02  H02A  single    0.970  0.020  1.090
 JK2  C02  H02B  single    0.970  0.020  1.090
 JK2  C03  H03   single    0.970  0.020  1.090
 JK2  C03  H03A  single    0.970  0.020  1.090
 JK2  C03  H03B  single    0.970  0.020  1.090
 JK2  C01  H01   single    0.970  0.020  1.090
 JK2  C01  H01A  single    0.970  0.020  1.090
 JK2  C01  H01B  single    0.970  0.020  1.090

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
 JK2  H12   C12  C11   120.14  3.000
 JK2  H12   C12  C36   122.54  3.000
 JK2  C11   C12  C36   117.31  3.000
 JK2  H13   C13  N19   120.54  3.000
 JK2  H13   C13  C35   128.42  3.000
 JK2  N19   C13  C35   111.04  3.000
 JK2  H14   C14  C32   120.95  3.000
 JK2  H14   C14  C27   119.17  3.000
 JK2  C32   C14  C27   119.87  3.000
 JK2  H16   C16  C29   120.21  3.000
 JK2  H16   C16  C30   119.78  3.000
 JK2  C29   C16  C30   120.00  3.000
 JK2  N20   C18  O22   124.43  3.000
 JK2  N20   C18  C29   114.73  3.000
 JK2  O22   C18  C29   120.83  3.000
 JK2  C17   C26  C11   119.63  3.000
 JK2  C17   C26  N21   123.15  3.000
 JK2  C11   C26  N21   117.20  3.000
 JK2  C15   C27  N20   123.51  3.000
 JK2  C15   C27  C14   120.70  3.000
 JK2  N20   C27  C14   115.80  3.000
 JK2  N21   C31  C10   124.17  3.000
 JK2  N21   C31  C28   119.23  3.000
 JK2  C10   C31  C28   116.58  3.000
 JK2  C17   C35  C36   121.18  3.000
 JK2  C17   C35  C13   134.61  3.000
 JK2  C36   C35  C13   104.20  3.000
 JK2  N37   C36  C35   106.19  3.000
 JK2  N37   C36  C12   132.88  3.000
 JK2  C35   C36  C12   120.90  3.000
 JK2  C07   C28  F38   119.15  3.000
 JK2  C07   C28  C31   123.16  3.000
 JK2  F38   C28  C31   117.68  3.000
 JK2  H07   C07  C04   121.26  3.000
 JK2  H07   C07  C28   119.55  3.000
 JK2  C04   C07  C28   119.19  3.000
 JK2  H04   C04  C05   120.83  3.000
 JK2  H04   C04  C07   119.96  3.000
 JK2  C05   C04  C07   119.21  3.000
 JK2  H10   C10  C05   119.29  3.000
 JK2  H10   C10  C31   119.71  3.000
 JK2  C05   C10  C31   120.99  3.000
 JK2  H05   C05  C10   118.99  3.000
 JK2  H05   C05  C04   120.15  3.000
 JK2  C10   C05  C04   120.85  3.000
 JK2  HN21  N21  C31   116.66  3.000
 JK2  HN21  N21  C26   115.85  3.000
 JK2  C31   N21  C26   127.41  3.000
 JK2  H11   C11  C26   118.58  3.000
 JK2  H11   C11  C12   118.78  3.000
 JK2  C26   C11  C12   122.64  3.000
 JK2  H17   C17  C35   120.15  3.000
 JK2  H17   C17  C26   121.55  3.000
 JK2  C35   C17  C26   118.30  3.000
 JK2  C30   N37  N19   119.91  3.000
 JK2  C30   N37  C36   128.80  3.000
 JK2  N19   N37  C36   111.25  3.000
 JK2  N37   N19  C13   107.32  3.000
 JK2  C09   C30  N37   120.38  3.000
 JK2  C09   C30  C16   120.22  3.000
 JK2  N37   C30  C16   119.41  3.000
 JK2  H09   C09  C06   119.67  3.000
 JK2  H09   C09  C30   120.81  3.000
 JK2  C06   C09  C30   119.50  3.000
 JK2  H06   C06  C08   119.82  3.000
 JK2  H06   C06  C09   119.48  3.000
 JK2  C08   C06  C09   120.68  3.000
 JK2  C08   C29  C18   122.87  3.000
 JK2  C08   C29  C16   119.87  3.000
 JK2  C18   C29  C16   117.24  3.000
 JK2  H08   C08  C29   121.39  3.000
 JK2  H08   C08  C06   118.86  3.000
 JK2  C29   C08  C06   119.71  3.000
 JK2  HN20  N20  C27   114.15  3.000
 JK2  HN20  N20  C18   116.36  3.000
 JK2  C27   N20  C18   129.29  3.000
 JK2  H15   C15  C33   120.87  3.000
 JK2  H15   C15  C27   120.22  3.000
 JK2  C33   C15  C27   118.91  3.000
 JK2  C34   C33  O24   115.38  3.000
 JK2  C34   C33  C15   121.09  3.000
 JK2  O24   C33  C15   123.53  3.000
 JK2  C02   O24  C33   118.74  3.000
 JK2  H02B  C02  H02A  108.74  3.000
 JK2  H02B  C02  H02   108.92  3.000
 JK2  H02A  C02  H02   108.73  3.000
 JK2  H02B  C02  O24   111.90  3.000
 JK2  H02A  C02  O24   106.40  3.000
 JK2  H02   C02  O24   112.04  3.000
 JK2  C32   C34  O25   120.44  3.000
 JK2  C32   C34  C33   119.21  3.000
 JK2  O25   C34  C33   120.35  3.000
 JK2  C03   O25  C34   114.19  3.000
 JK2  H03B  C03  H03A  108.63  3.000
 JK2  H03B  C03  H03   108.59  3.000
 JK2  H03A  C03  H03   108.71  3.000
 JK2  H03B  C03  O25   107.20  3.000
 JK2  H03A  C03  O25   111.78  3.000
 JK2  H03   C03  O25   111.83  3.000
 JK2  O23   C32  C34   115.68  3.000
 JK2  O23   C32  C14   124.12  3.000
 JK2  C34   C32  C14   120.21  3.000
 JK2  C01   O23  C32   118.58  3.000
 JK2  H01B  C01  H01A  108.91  3.000
 JK2  H01B  C01  H01   108.77  3.000
 JK2  H01A  C01  H01   108.78  3.000
 JK2  H01B  C01  O23   111.94  3.000
 JK2  H01A  C01  O23   111.92  3.000
 JK2  H01   C01  O23   106.42  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
 JK2  CONST_01  C13   C35  C36  C12   180.00   0.0  0
 JK2  CONST_02  C17   C35  C36  C12     0.00   0.0  0
 JK2  CONST_03  N19   N37  C36  C12   180.00   0.0  0
 JK2  CONST_04  C30   N37  C36  C12     0.00   0.0  0
 JK2  CONST_05  C17   C26  C11  C12     0.00   0.0  0
 JK2  CONST_06  N37   C36  C35  C13     0.00   0.0  0
 JK2  CONST_07  C26   C17  C35  C13   180.00   0.0  0
 JK2  CONST_08  C36   N37  N19  C13     0.00   0.0  0
 JK2  CONST_09  C30   N37  N19  C13   180.00   0.0  0
 JK2  CONST_10  C33   C15  C27  C14     0.00   0.0  0
 JK2  CONST_11  C33   C34  C32  C14     0.00   0.0  0
 JK2  CONST_14  C06   C09  C30  C16     0.00   0.0  0
 JK2  CONST_15  C06   C08  C29  C16     0.00   0.0  0
 JK2  CONST_16  C36   C12  C11  C26     0.00   0.0  0
 JK2  CONST_17  C36   C35  C17  C26     0.00   0.0  0
 JK2  CONST_18  C34   C32  C14  C27     0.00   0.0  0
 JK2  CONST_19  C34   C33  C15  C27     0.00   0.0  0
 JK2  CONST_20  C04   C07  C28  C31     0.00   0.0  0
 JK2  CONST_21  C04   C05  C10  C31     0.00   0.0  0
 JK2  CONST_22  N37   N19  C13  C35     0.00   0.0  0
 JK2  CONST_23  C11   C12  C36  C35     0.00   0.0  0
 JK2  CONST_24  N19   N37  C36  C35     0.00   0.0  0
 JK2  CONST_25  C30   N37  C36  C35   180.00   0.0  0
 JK2  CONST_26  C11   C26  C17  C35     0.00   0.0  0
 JK2  CONST_27  N19   C13  C35  C36     0.00   0.0  0
 JK2  CONST_29  C05   C10  C31  C28     0.00   0.0  0
 JK2  CONST_30  C05   C04  C07  C28     0.00   0.0  0
 JK2  CONST_31  C10   C31  C28  C07     0.00   0.0  0
 JK2  CONST_32  C10   C05  C04  C07     0.00   0.0  0
 JK2  CONST_33  N37   C36  C12  C11   180.00   0.0  0
 JK2  CONST_34  N19   C13  C35  C17   180.00   0.0  0
 JK2  CONST_35  N37   C36  C35  C17   180.00   0.0  0
 JK2  CONST_36  C29   C16  C30  N37   180.00   0.0  0
 JK2  CONST_37  C06   C09  C30  N37   180.00   0.0  0
 JK2  CONST_39  C08   C29  C16  C30     0.00   0.0  0
 JK2  CONST_40  C08   C06  C09  C30     0.00   0.0  0
 JK2  CONST_41  C29   C16  C30  C09     0.00   0.0  0
 JK2  CONST_42  C29   C08  C06  C09     0.00   0.0  0
 JK2  CONST_43  C32   C14  C27  C15     0.00   0.0  0
 JK2  CONST_44  C32   C34  C33  C15     0.00   0.0  0
 JK2  CONST_45  N21   C26  C11  C12   180.00   0.0  0
 JK2  CONST_46  O25   C34  C32  C14   180.00   0.0  0
 JK2  CONST_47  C30   C16  C29  C18   180.00   0.0  0
 JK2  CONST_48  C06   C08  C29  C18   180.00   0.0  0
 JK2  CONST_49  O23   C32  C14  C27   180.00   0.0  0
 JK2  CONST_50  O24   C33  C15  C27   180.00   0.0  0
 JK2  CONST_51  N21   C26  C17  C35   180.00   0.0  0
 JK2  CONST_52  C10   C31  C28  F38   180.00   0.0  0
 JK2  CONST_53  C04   C07  C28  F38   180.00   0.0  0
 JK2  CONST_54  N21   C31  C28  C07   180.00   0.0  0
 JK2  CONST_55  N21   C31  C10  C05   180.00   0.0  0
 JK2  CONST_56  C32   C14  C27  N20   180.00   0.0  0
 JK2  CONST_57  C33   C15  C27  N20   180.00   0.0  0
 JK2  CONST_58  O25   C34  C33  C15   180.00   0.0  0
 JK2  CONST_59  O23   C32  C34  C33   180.00   0.0  0
 JK2  CONST_60  C32   C34  C33  O24   180.00   0.0  0
 JK2  CONST_61  H17   C17  C35  C13     0.00   0.0  0
 JK2  CONST_62  H15   C15  C27  C14   180.00   0.0  0
 JK2  CONST_63  H09   C09  C30  C16   180.00   0.0  0
 JK2  CONST_64  H08   C08  C29  C16   180.00   0.0  0
 JK2  CONST_65  H12   C12  C11  C26   180.00   0.0  0
 JK2  CONST_66  H07   C07  C28  C31   180.00   0.0  0
 JK2  CONST_67  H05   C05  C10  C31   180.00   0.0  0
 JK2  CONST_68  H11   C11  C12  C36   180.00   0.0  0
 JK2  CONST_69  H13   C13  C35  C36   180.00   0.0  0
 JK2  CONST_70  H10   C10  C31  C28   180.00   0.0  0
 JK2  CONST_71  H04   C04  C07  C28   180.00   0.0  0
 JK2  CONST_72  H16   C16  C30  N37     0.00   0.0  0
 JK2  CONST_73  H06   C06  C09  C30   180.00   0.0  0
 JK2  CONST_74  H14   C14  C27  C15   180.00   0.0  0
 JK2  CONST_75  C29   C18  N20  C27   180.00   0.0  0
 JK2  CONST_76  C18   N20  C27  C14   180.00   0.0  0
 JK2  CONST_77  C15   C27  N20  C18     0.00   0.0  0
 JK2  CONST_78  HN20  N20  C27  C14     0.00   0.0  0
 JK2  CONST_79  O22   C18  N20  C27     0.00   0.0  0
 JK2  Var_01    C28   C31  N21  C26  -157.29  30.0  3
 JK2  Var_02    C11   C26  N21  C31  -153.15  30.0  2
 JK2  Var_03    O22   C18  C29  C16    29.82  30.0  2
 JK2  Var_04    C34   C33  O24  C02   178.45  30.0  3
 JK2  Var_05    C32   C34  O25  C03   -89.05  30.0  2
 JK2  Var_06    H02   C02  O24  C33    62.38  30.0  3
 JK2  Var_07    H03   C03  O25  C34   -58.54  30.0  3
 JK2  Var_08    H01   C01  O23  C32   179.66  30.0  3

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
 JK2  plan-1  C14   0.020
 JK2  plan-1  C27   0.020
 JK2  plan-1  N20   0.020
 JK2  plan-1  C15   0.020
 JK2  plan-1  C33   0.020
 JK2  plan-1  O24   0.020
 JK2  plan-1  C34   0.020
 JK2  plan-1  O25   0.020
 JK2  plan-1  C32   0.020
 JK2  plan-1  O23   0.020
 JK2  plan-1  H15   0.020
 JK2  plan-1  H14   0.020
 JK2  plan-2  C16   0.020
 JK2  plan-2  C18   0.020
 JK2  plan-2  N37   0.020
 JK2  plan-2  C30   0.020
 JK2  plan-2  C09   0.020
 JK2  plan-2  C06   0.020
 JK2  plan-2  C29   0.020
 JK2  plan-2  C08   0.020
 JK2  plan-2  H16   0.020
 JK2  plan-2  H09   0.020
 JK2  plan-2  H06   0.020
 JK2  plan-2  H08   0.020
 JK2  plan-3  C31   0.020
 JK2  plan-3  C28   0.020
 JK2  plan-3  C07   0.020
 JK2  plan-3  C04   0.020
 JK2  plan-3  C10   0.020
 JK2  plan-3  C05   0.020
 JK2  plan-3  N21   0.020
 JK2  plan-3  H07   0.020
 JK2  plan-3  H04   0.020
 JK2  plan-3  H10   0.020
 JK2  plan-3  H05   0.020
 JK2  plan-3  F38   0.020
 JK2  plan-4  C12   0.020
 JK2  plan-4  C13   0.020
 JK2  plan-4  C26   0.020
 JK2  plan-4  C35   0.020
 JK2  plan-4  C36   0.020
 JK2  plan-4  N21   0.020
 JK2  plan-4  C11   0.020
 JK2  plan-4  C17   0.020
 JK2  plan-4  N37   0.020
 JK2  plan-4  N19   0.020
 JK2  plan-4  C30   0.020
 JK2  plan-4  H12   0.020
 JK2  plan-4  H13   0.020
 JK2  plan-4  H11   0.020
 JK2  plan-4  H17   0.020
 JK2  plan-5  C18   0.020
 JK2  plan-5  C27   0.020
 JK2  plan-5  C29   0.020
 JK2  plan-5  O22   0.020
 JK2  plan-5  N20   0.020
 JK2  plan-5  HN20  0.020

