# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 02:04:43 2020
#   Inital geometry file: a 164 line input string
#   Ligand name: (3S)-N-(4-methylbenzyl)-1-{2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}piperidine-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(Nc2nccc(n2)N3CCC[C@@H](C3)C(=O)NCc4ccc(C)cc4)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
 0JF  0JF  (3S)-N-(4-methylbenzyl)-1-{2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}piperidine-3-carboxamide  ligand  69  36  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_0JF
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
 0JF  C24  C  CH3   0  -0.438  -4.4715  -1.2230   3.1466
 0JF  O2   O  O2    0  -0.468  -4.5708   0.1437   2.8009
 0JF  C5   C  CR6   0   0.379  -3.8356   0.6036   1.7731
 0JF  C6   C  CR16  0  -0.523  -2.9607  -0.1953   1.0382
 0JF  C4   C  CR6   0   0.146  -3.9966   1.9576   1.4809
 0JF  O3   O  O2    0  -0.483  -4.8355   2.7329   2.2224
 0JF  C25  C  CH3   0  -0.406  -6.1661   2.7821   1.7276
 0JF  C3   C  CR6   0   0.349  -3.2760   2.5112   0.4191
 0JF  O4   O  O2    0  -0.465  -3.4880   3.8189   0.1935
 0JF  C26  C  CH3   0  -0.439  -2.7906   4.4438  -0.8652
 0JF  C2   C  CR16  0  -0.548  -2.4026   1.7257  -0.3229
 0JF  C1   C  CR6   0   0.425  -2.2456   0.3705  -0.0147
 0JF  N5   N  NH1   0  -0.789  -1.3572  -0.3337  -0.8162
 0JF  C16  C  CR6   0   0.610  -0.9102  -1.6255  -0.7725
 0JF  N2   N  N     0  -0.539  -0.0234  -1.9053  -1.7219
 0JF  N1   N  N     0  -0.498  -1.3559  -2.4548   0.1602
 0JF  C15  C  CR16  0  -0.008  -0.8311  -3.6823   0.1090
 0JF  C14  C  CR16  0  -0.451   0.1010  -4.0904  -0.8077
 0JF  C13  C  CR6   0   0.581   0.5092  -3.1231  -1.7577
 0JF  N3   N  NT    0  -0.474   1.4050  -3.3784  -2.7392
 0JF  C19  C  CH2   0  -0.329   1.9642  -2.2967  -3.5275
 0JF  C18  C  CH2   0  -0.340   2.2698  -4.5464  -2.7291
 0JF  C17  C  CH2   0  -0.429   3.6097  -4.2084  -2.0868
 0JF  C21  C  CH2   0  -0.436   4.2450  -2.9857  -2.7487
 0JF  C20  C  CH1   0  -0.399   3.2857  -1.8033  -2.9172
 0JF  C22  C  C     0   0.591   3.0167  -1.0521  -1.6227
 0JF  O1   O  O     0  -0.480   3.1657  -1.5459  -0.5157
 0JF  N4   N  NH1   0  -0.627   2.5822   0.2113  -1.7855
 0JF  C23  C  CH2   0  -0.374   2.1044   0.9981  -0.6748
 0JF  C7   C  CR6   0   0.121   3.1948   1.4734   0.2519
 0JF  C8   C  CR16  0  -0.295   3.0561   1.3518   1.6273
 0JF  C9   C  CR16  0  -0.293   4.0352   1.8303   2.4902
 0JF  C10  C  CR6   0   0.084   5.1867   2.4378   2.0014
 0JF  C27  C  CH3   0  -0.724   6.2444   2.9697   2.9247
 0JF  C11  C  CR16  0  -0.284   5.3266   2.5487   0.6171
 0JF  C12  C  CR16  0  -0.279   4.3479   2.0777  -0.2433
 0JF  H1   H  HCH3  0   0.227  -3.4581  -1.4963   3.4515
 0JF  H2   H  HCH3  0   0.261  -5.1430  -1.3768   3.9878
 0JF  H3   H  HCH3  0   0.228  -4.7815  -1.8756   2.3266
 0JF  H4   H  HCR6  0   0.310  -2.8226  -1.2389   1.2662
 0JF  H5   H  HCH3  0   0.218  -6.2092   3.2035   0.7201
 0JF  H6   H  HCH3  0   0.218  -6.6306   1.7930   1.7127
 0JF  H7   H  HCH3  0   0.234  -6.7367   3.4241   2.3969
 0JF  H8   H  HCH3  0   0.228  -1.7079   4.4046  -0.7206
 0JF  H9   H  HCH3  0   0.229  -3.0332   3.9988  -1.8335
 0JF  H10  H  HCH3  0   0.262  -3.1048   5.4845  -0.8692
 0JF  H11  H  HCR6  0   0.283  -1.8391   2.1477  -1.1452
 0JF  H12  H  HNH1  0   0.405  -0.9361   0.1951  -1.5646
 0JF  H13  H  HCR6  0   0.263  -1.1825  -4.3798   0.8614
 0JF  H14  H  HCR6  0   0.271   0.4854  -5.0966  -0.7733
 0JF  H15  H  HCH2  0   0.262   2.1666  -2.6845  -4.5292
 0JF  H16  H  HCH2  0   0.278   1.2382  -1.4952  -3.6305
 0JF  H17  H  HCH2  0   0.267   1.7893  -5.3829  -2.2277
 0JF  H18  H  HCH2  0   0.248   2.4160  -4.8559  -3.7680
 0JF  H19  H  HCH2  0   0.235   3.4640  -4.0338  -1.0209
 0JF  H20  H  HCH2  0   0.235   4.2793  -5.0659  -2.1827
 0JF  H21  H  HCH2  0   0.245   5.1374  -2.6783  -2.2001
 0JF  H22  H  HCH2  0   0.234   4.5852  -3.2690  -3.7496
 0JF  H23  H  HCH1  0   0.274   3.7246  -1.0976  -3.6301
 0JF  H24  H  HNH1  0   0.400   2.4245   0.5592  -2.7162
 0JF  H25  H  HCH2  0   0.266   1.5855   1.8597  -1.0986
 0JF  H26  H  HCH2  0   0.248   1.3618   0.4334  -0.1043
 0JF  H27  H  HCR6  0   0.244   2.1738   0.8731   2.0364
 0JF  H28  H  HCR6  0   0.244   3.9009   1.7192   3.5599
 0JF  H29  H  HCH3  0   0.243   7.2376   2.6241   2.6359
 0JF  H30  H  HCH3  0   0.245   6.2693   4.0609   2.9078
 0JF  H31  H  HCH3  0   0.242   6.0689   2.6613   3.9546
 0JF  H32  H  HCR6  0   0.244   6.2167   3.0115   0.2062
 0JF  H33  H  HCR6  0   0.243   4.4887   2.1772  -1.3134

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
 0JF  C26  O4   single    1.413  0.020  1.413
 0JF  O3   C25  single    1.420  0.020  1.420
 0JF  O3   C4   single    1.362  0.020  1.362
 0JF  O4   C3   single    1.344  0.020  1.344
 0JF  C4   C3   aromatic  1.398  0.020  1.398
 0JF  C4   C5   aromatic  1.394  0.020  1.394
 0JF  C3   C2   aromatic  1.389  0.020  1.389
 0JF  O2   C5   single    1.345  0.020  1.345
 0JF  O2   C24  single    1.413  0.020  1.413
 0JF  C5   C6   aromatic  1.394  0.020  1.394
 0JF  C2   C1   aromatic  1.399  0.020  1.399
 0JF  C6   C1   aromatic  1.393  0.020  1.393
 0JF  C1   N5   single    1.388  0.020  1.388
 0JF  N5   C16  single    1.368  0.020  1.368
 0JF  C16  N2   aromatic  1.329  0.020  1.329
 0JF  C16  N1   aromatic  1.325  0.020  1.325
 0JF  N2   C13  aromatic  1.330  0.020  1.330
 0JF  C17  C18  single    1.524  0.020  1.524
 0JF  C17  C21  single    1.529  0.020  1.529
 0JF  C18  N3   single    1.453  0.020  1.453
 0JF  N1   C15  aromatic  1.336  0.020  1.336
 0JF  C13  N3   single    1.353  0.020  1.353
 0JF  C13  C14  aromatic  1.416  0.020  1.416
 0JF  C21  C20  single    1.532  0.020  1.532
 0JF  N3   C19  single    1.451  0.020  1.451
 0JF  C15  C14  aromatic  1.370  0.020  1.370
 0JF  C20  C19  single    1.537  0.020  1.537
 0JF  C20  C22  single    1.521  0.020  1.521
 0JF  C22  N4   single    1.346  0.020  1.346
 0JF  C22  O1   double    1.221  0.020  1.221
 0JF  N4   C23  single    1.443  0.020  1.443
 0JF  C27  C10  single    1.501  0.020  1.501
 0JF  C9   C10  aromatic  1.391  0.020  1.391
 0JF  C9   C8   aromatic  1.390  0.020  1.390
 0JF  C10  C11  aromatic  1.396  0.020  1.396
 0JF  C8   C7   aromatic  1.388  0.020  1.388
 0JF  C11  C12  aromatic  1.386  0.020  1.386
 0JF  C7   C12  aromatic  1.393  0.020  1.393
 0JF  C7   C23  single    1.508  0.020  1.508
 0JF  C24  H1   single    0.970  0.020  1.090
 0JF  C24  H2   single    0.970  0.020  1.090
 0JF  C24  H3   single    0.970  0.020  1.090
 0JF  C6   H4   single    0.930  0.020  1.080
 0JF  C25  H5   single    0.970  0.020  1.090
 0JF  C25  H6   single    0.970  0.020  1.090
 0JF  C25  H7   single    0.970  0.020  1.090
 0JF  C26  H8   single    0.970  0.020  1.090
 0JF  C26  H9   single    0.970  0.020  1.090
 0JF  C26  H10  single    0.970  0.020  1.090
 0JF  C2   H11  single    0.930  0.020  1.080
 0JF  N5   H12  single    0.860  0.020  1.020
 0JF  C15  H13  single    0.930  0.020  1.080
 0JF  C14  H14  single    0.930  0.020  1.080
 0JF  C19  H15  single    0.970  0.020  1.090
 0JF  C19  H16  single    0.970  0.020  1.090
 0JF  C18  H17  single    0.970  0.020  1.090
 0JF  C18  H18  single    0.970  0.020  1.090
 0JF  C17  H19  single    0.970  0.020  1.090
 0JF  C17  H20  single    0.970  0.020  1.090
 0JF  C21  H21  single    0.970  0.020  1.090
 0JF  C21  H22  single    0.970  0.020  1.090
 0JF  C20  H23  single    0.970  0.020  1.090
 0JF  N4   H24  single    0.860  0.020  1.020
 0JF  C23  H25  single    0.970  0.020  1.090
 0JF  C23  H26  single    0.970  0.020  1.090
 0JF  C8   H27  single    0.930  0.020  1.080
 0JF  C9   H28  single    0.930  0.020  1.080
 0JF  C27  H29  single    0.970  0.020  1.090
 0JF  C27  H30  single    0.970  0.020  1.090
 0JF  C27  H31  single    0.970  0.020  1.090
 0JF  C11  H32  single    0.930  0.020  1.080
 0JF  C12  H33  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
 0JF  H3   C24  H2   108.71  3.000
 0JF  H3   C24  H1   108.84  3.000
 0JF  H2   C24  H1   108.75  3.000
 0JF  H3   C24  O2   111.96  3.000
 0JF  H2   C24  O2   106.42  3.000
 0JF  H1   C24  O2   112.05  3.000
 0JF  C5   O2   C24  118.64  3.000
 0JF  C4   C5   C6   121.22  3.000
 0JF  C6   C5   O2   123.37  3.000
 0JF  C4   C5   O2   115.41  3.000
 0JF  H4   C6   C1   119.19  3.000
 0JF  H4   C6   C5   121.61  3.000
 0JF  C1   C6   C5   119.20  3.000
 0JF  C3   C4   O3   120.39  3.000
 0JF  C3   C4   C5   118.96  3.000
 0JF  O3   C4   C5   120.65  3.000
 0JF  C25  O3   C4   114.02  3.000
 0JF  H7   C25  H6   108.62  3.000
 0JF  H7   C25  H5   108.58  3.000
 0JF  H6   C25  H5   108.64  3.000
 0JF  H7   C25  O3   107.29  3.000
 0JF  H6   C25  O3   111.81  3.000
 0JF  H5   C25  O3   111.80  3.000
 0JF  C2   C3   O4   124.03  3.000
 0JF  C2   C3   C4   120.40  3.000
 0JF  O4   C3   C4   115.57  3.000
 0JF  C26  O4   C3   118.56  3.000
 0JF  H10  C26  H9   108.80  3.000
 0JF  H10  C26  H8   108.74  3.000
 0JF  H9   C26  H8   108.81  3.000
 0JF  H10  C26  O4   106.47  3.000
 0JF  H9   C26  O4   111.97  3.000
 0JF  H8   C26  O4   111.95  3.000
 0JF  H11  C2   C1   119.12  3.000
 0JF  H11  C2   C3   120.84  3.000
 0JF  C1   C2   C3   120.04  3.000
 0JF  N5   C1   C2   115.85  3.000
 0JF  N5   C1   C6   123.98  3.000
 0JF  C2   C1   C6   120.17  3.000
 0JF  H12  N5   C16  112.49  3.000
 0JF  H12  N5   C1   115.45  3.000
 0JF  C16  N5   C1   132.05  3.000
 0JF  N1   C16  N2   126.55  3.000
 0JF  N1   C16  N5   120.24  3.000
 0JF  N2   C16  N5   113.21  3.000
 0JF  C13  N2   C16  118.64  3.000
 0JF  C15  N1   C16  114.57  3.000
 0JF  H13  C15  C14  119.55  3.000
 0JF  H13  C15  N1   115.92  3.000
 0JF  C14  C15  N1   124.53  3.000
 0JF  H14  C14  C13  123.81  3.000
 0JF  H14  C14  C15  119.97  3.000
 0JF  C13  C14  C15  116.21  3.000
 0JF  N3   C13  C14  123.28  3.000
 0JF  C14  C13  N2   119.48  3.000
 0JF  N3   C13  N2   117.22  3.000
 0JF  C18  N3   C19  111.95  3.000
 0JF  C19  N3   C13  120.58  3.000
 0JF  C18  N3   C13  122.71  3.000
 0JF  H16  C19  H15  107.37  3.000
 0JF  H16  C19  C20  112.05  3.000
 0JF  H15  C19  C20  108.58  3.000
 0JF  H16  C19  N3   110.13  3.000
 0JF  H15  C19  N3   107.75  3.000
 0JF  C20  C19  N3   110.80  3.000
 0JF  H18  C18  H17  106.23  3.000
 0JF  H18  C18  C17  110.21  3.000
 0JF  H17  C18  C17  111.40  3.000
 0JF  H18  C18  N3   107.48  3.000
 0JF  H17  C18  N3   111.02  3.000
 0JF  C17  C18  N3   110.35  3.000
 0JF  H20  C17  H19  107.07  3.000
 0JF  H20  C17  C21  109.59  3.000
 0JF  H19  C17  C21  110.54  3.000
 0JF  H20  C17  C18  109.14  3.000
 0JF  H19  C17  C18  109.28  3.000
 0JF  C21  C17  C18  111.12  3.000
 0JF  H22  C21  H21  106.16  3.000
 0JF  H22  C21  C20  107.09  3.000
 0JF  H21  C21  C20  110.48  3.000
 0JF  H22  C21  C17  108.54  3.000
 0JF  H21  C21  C17  110.33  3.000
 0JF  C20  C21  C17  113.88  3.000
 0JF  H23  C20  C22  107.87  3.000
 0JF  H23  C20  C21  108.55  3.000
 0JF  C22  C20  C21  113.47  3.000
 0JF  H23  C20  C19  107.04  3.000
 0JF  C22  C20  C19  110.15  3.000
 0JF  C21  C20  C19  109.53  3.000
 0JF  N4   C22  O1   121.91  3.000
 0JF  O1   C22  C20  123.39  3.000
 0JF  N4   C22  C20  114.70  3.000
 0JF  H24  N4   C23  118.15  3.000
 0JF  H24  N4   C22  119.15  3.000
 0JF  C23  N4   C22  121.72  3.000
 0JF  H26  C23  H25  106.70  3.000
 0JF  H26  C23  C7   109.46  3.000
 0JF  H25  C23  C7   109.49  3.000
 0JF  H26  C23  N4   110.18  3.000
 0JF  H25  C23  N4   106.80  3.000
 0JF  C7   C23  N4   113.93  3.000
 0JF  C12  C7   C8   118.24  3.000
 0JF  C12  C7   C23  121.12  3.000
 0JF  C8   C7   C23  120.61  3.000
 0JF  H27  C8   C9   119.41  3.000
 0JF  H27  C8   C7   119.61  3.000
 0JF  C9   C8   C7   120.98  3.000
 0JF  H28  C9   C10  119.62  3.000
 0JF  H28  C9   C8   119.35  3.000
 0JF  C10  C9   C8   121.03  3.000
 0JF  C11  C10  C27  120.74  3.000
 0JF  C11  C10  C9   117.79  3.000
 0JF  C27  C10  C9   121.46  3.000
 0JF  H31  C27  H30  107.53  3.000
 0JF  H31  C27  H29  107.90  3.000
 0JF  H30  C27  H29  106.97  3.000
 0JF  H31  C27  C10  111.58  3.000
 0JF  H30  C27  C10  111.14  3.000
 0JF  H29  C27  C10  111.50  3.000
 0JF  H32  C11  C12  119.32  3.000
 0JF  H32  C11  C10  119.48  3.000
 0JF  C12  C11  C10  121.20  3.000
 0JF  H33  C12  C11  119.35  3.000
 0JF  H33  C12  C7   119.89  3.000
 0JF  C11  C12  C7   120.76  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
 0JF  CONST_01  C2   C3   C4   C5      0.00   0.0  0
 0JF  CONST_02  C2   C1   C6   C5      0.00   0.0  0
 0JF  CONST_03  C3   C4   C5   C6      0.00   0.0  0
 0JF  CONST_04  C3   C2   C1   C6      0.00   0.0  0
 0JF  CONST_05  C1   C2   C3   C4      0.00   0.0  0
 0JF  CONST_06  C1   C6   C5   C4      0.00   0.0  0
 0JF  CONST_07  C14  C13  N2   C16     0.00   0.0  0
 0JF  CONST_08  C14  C15  N1   C16     0.00   0.0  0
 0JF  CONST_09  C15  N1   C16  N2      0.00   0.0  0
 0JF  CONST_10  C15  C14  C13  N2      0.00   0.0  0
 0JF  CONST_11  C13  N2   C16  N1      0.00   0.0  0
 0JF  CONST_12  C13  C14  C15  N1      0.00   0.0  0
 0JF  CONST_13  C10  C9   C8   C7      0.00   0.0  0
 0JF  CONST_14  C10  C11  C12  C7      0.00   0.0  0
 0JF  CONST_15  C11  C10  C9   C8      0.00   0.0  0
 0JF  CONST_16  C11  C12  C7   C8      0.00   0.0  0
 0JF  CONST_17  C12  C11  C10  C9      0.00   0.0  0
 0JF  CONST_18  C12  C7   C8   C9      0.00   0.0  0
 0JF  CONST_19  N3   C13  N2   C16   180.00   0.0  0
 0JF  CONST_20  N3   C13  C14  C15   180.00   0.0  0
 0JF  CONST_21  C3   C4   C5   O2    180.00   0.0  0
 0JF  CONST_22  C1   C6   C5   O2    180.00   0.0  0
 0JF  CONST_23  O4   C3   C4   C5    180.00   0.0  0
 0JF  CONST_24  N5   C1   C6   C5    180.00   0.0  0
 0JF  CONST_25  O3   C4   C5   C6    180.00   0.0  0
 0JF  CONST_26  C2   C3   C4   O3    180.00   0.0  0
 0JF  CONST_27  N5   C1   C2   C3    180.00   0.0  0
 0JF  CONST_28  C1   C2   C3   O4    180.00   0.0  0
 0JF  CONST_29  C13  N2   C16  N5    180.00   0.0  0
 0JF  CONST_30  C15  N1   C16  N5    180.00   0.0  0
 0JF  CONST_31  C9   C8   C7   C23   180.00   0.0  0
 0JF  CONST_32  C11  C12  C7   C23   180.00   0.0  0
 0JF  CONST_33  C27  C10  C9   C8    180.00   0.0  0
 0JF  CONST_34  C12  C11  C10  C27   180.00   0.0  0
 0JF  CONST_35  H11  C2   C1   C6    180.00   0.0  0
 0JF  CONST_36  H4   C6   C5   C4    180.00   0.0  0
 0JF  CONST_37  H13  C15  N1   C16   180.00   0.0  0
 0JF  CONST_38  H14  C14  C13  N2    180.00   0.0  0
 0JF  CONST_39  H28  C9   C8   C7    180.00   0.0  0
 0JF  CONST_40  H32  C11  C12  C7    180.00   0.0  0
 0JF  CONST_41  H33  C12  C7   C8    180.00   0.0  0
 0JF  CONST_42  H27  C8   C9   C10   180.00   0.0  0
 0JF  CONST_43  C23  N4   C22  C20   180.00   0.0  0
 0JF  CONST_44  H24  N4   C22  C20     0.00   0.0  0
 0JF  CONST_45  C23  N4   C22  O1      0.00   0.0  0
 0JF  Var_01    C18  N3   C13  N2    166.34  30.0  2
 0JF  Var_02    C17  C18  N3   C13   -93.39  30.0  1
 0JF  Var_03    C20  C19  N3   C13    92.85  30.0  1
 0JF  Var_04    C21  C17  C18  N3    -53.19  30.0  1
 0JF  Var_05    C20  C21  C17  C18    47.92  30.0  1
 0JF  Var_06    C16  N5   C1   C6     -3.88  30.0  2
 0JF  Var_07    N2   C16  N5   C1   -178.55  30.0  2
 0JF  Var_08    C4   C5   O2   C24   179.32  30.0  2
 0JF  Var_09    C3   C4   O3   C25    89.91  30.0  2
 0JF  Var_10    C2   C3   O4   C26     0.34  30.0  2
 0JF  Var_11    C8   C7   C23  N4   -133.54  30.0  2
 0JF  Var_12    H29  C27  C10  C9    130.69  30.0  2
 0JF  Var_13    C7   C23  N4   C22    73.17  30.0  3
 0JF  Var_14    H1   C24  O2   C5     61.51  30.0  3
 0JF  Var_15    H5   C25  O3   C4    -61.14  30.0  3
 0JF  Var_16    H8   C26  O4   C3    -61.23  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
 0JF  chir_01  C20  C21  C19  C22  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
 0JF  plan-1  O2   0.020
 0JF  plan-1  C5   0.020
 0JF  plan-1  C6   0.020
 0JF  plan-1  C4   0.020
 0JF  plan-1  O3   0.020
 0JF  plan-1  C3   0.020
 0JF  plan-1  O4   0.020
 0JF  plan-1  C2   0.020
 0JF  plan-1  C1   0.020
 0JF  plan-1  N5   0.020
 0JF  plan-1  H4   0.020
 0JF  plan-1  H11  0.020
 0JF  plan-2  N5   0.020
 0JF  plan-2  C16  0.020
 0JF  plan-2  N2   0.020
 0JF  plan-2  N1   0.020
 0JF  plan-2  C15  0.020
 0JF  plan-2  C14  0.020
 0JF  plan-2  C13  0.020
 0JF  plan-2  N3   0.020
 0JF  plan-2  H13  0.020
 0JF  plan-2  H14  0.020
 0JF  plan-3  C23  0.020
 0JF  plan-3  C7   0.020
 0JF  plan-3  C8   0.020
 0JF  plan-3  C9   0.020
 0JF  plan-3  C10  0.020
 0JF  plan-3  C27  0.020
 0JF  plan-3  C11  0.020
 0JF  plan-3  C12  0.020
 0JF  plan-3  H27  0.020
 0JF  plan-3  H28  0.020
 0JF  plan-3  H32  0.020
 0JF  plan-3  H33  0.020
 0JF  plan-4  C20  0.020
 0JF  plan-4  C22  0.020
 0JF  plan-4  O1   0.020
 0JF  plan-4  N4   0.020
 0JF  plan-4  C23  0.020
 0JF  plan-4  H24  0.020

