# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun  1 21:18:14 2020
#   Inital geometry file: a 165 line input string
#   Ligand name: 6-[4-(2-methylsulfonylphenyl)phenyl]-1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[3,4-c]pyridin-7-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[S](=O)(=O)c1ccccc1c2ccc(cc2)N3CCc4c(n(nc4C(F)(F)F)c5cccc(c5)C6=NNC(=O)N6)C3=O
#
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
 LGK  LGK  6-[4-(2-methylsulfonylphenyl)phenyl]-1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[3,4-c]pyridin-7-one  ligand  63  42  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LGK
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
 LGK  C1    C  CR16  0  -0.221  -6.5986  -4.0697   0.0343
 LGK  C2    C  CR16  0  -0.252  -7.8508  -3.5429   0.3068
 LGK  C3    C  CR16  0  -0.246   3.5833  -2.1407  -2.3586
 LGK  C4    C  CR16  0  -0.279  -5.4970  -3.2317  -0.0538
 LGK  C5    C  CR16  0  -0.285  -3.4155  -1.1188   1.0170
 LGK  C6    C  CR16  0  -0.233  -4.1144  -0.2592  -1.1088
 LGK  C7    C  CR16  0  -0.289   4.6320  -2.6316  -1.5940
 LGK  C8    C  CR16  0  -0.255   2.9902  -0.9305  -2.0450
 LGK  C9    C  CR16  0  -0.264  -2.2284  -0.4102   0.9228
 LGK  C10   C  CR16  0  -0.277  -2.9193   0.4329  -1.2185
 LGK  C11   C  CR16  0  -0.227  -7.9940  -2.1781   0.4993
 LGK  C12   C  CR16  0  -0.317   4.4988  -0.6943  -0.1729
 LGK  C13   C  CR6   0  -0.031  -4.3767  -1.0409   0.0112
 LGK  C14   C  CR6   0   0.155  -5.6143  -1.8545   0.1178
 LGK  C15   C  CR6   0   0.054   5.0996  -1.9091  -0.4999
 LGK  C16   C  CR5   0  -0.113   1.5106   2.6924  -0.1745
 LGK  C17   C  CR6   0   0.368   3.4543  -0.2235  -0.9441
 LGK  C18   C  CR6   0   0.324  -1.9763   0.3689  -0.1991
 LGK  C19   C  CR6   0  -0.268  -6.8867  -1.3439   0.4025
 LGK  C20   C  CR5   0   0.307   1.5659   1.3498  -0.4469
 LGK  C21   C  CR5   0  -0.061   2.8526   3.0896  -0.1840
 LGK  C22   C  CR5   0   0.494   6.2069  -2.3931   0.3171
 LGK  C23   C  C     0   0.539   0.4111   0.4424  -0.3559
 LGK  C24   C  CR5   0   0.618   7.7916  -3.7319   1.1376
 LGK  C25   C  CH2   0  -0.519   0.2053   3.3536   0.0846
 LGK  C26   C  CH2   0  -0.319  -0.8671   2.5421  -0.6267
 LGK  C27   C  CH3   0  -0.791  -6.2840   0.7837   2.1609
 LGK  C28   C  CT    0   1.075   3.3877   4.4545   0.0539
 LGK  N29   N  N     0  -0.258   3.6558   2.0791  -0.4573
 LGK  N30   N  N     0  -0.270   6.7815  -1.7038   1.2468
 LGK  N31   N  NR5   0  -0.471   2.8744   1.0263  -0.6097
 LGK  N32   N  NR15  0  -0.735   6.7813  -3.6267   0.2070
 LGK  N33   N  NR15  0  -0.503   7.7398  -2.5150   1.7437
 LGK  N34   N  NT    0  -0.600  -0.7738   1.1114  -0.3025
 LGK  O36   O  O     0  -0.501   8.5317  -4.6742   1.3552
 LGK  O37   O  OS    0  -0.656  -6.6079   1.1648  -0.4331
 LGK  O38   O  OS    0  -0.667  -8.6009   0.5703   0.9525
 LGK  F39   F  F     0  -0.313   3.0030   4.9200   1.2499
 LGK  F40   F  F     0  -0.301   4.7168   4.4874   0.0116
 LGK  F41   F  F     0  -0.312   2.9296   5.3234  -0.8573
 LGK  S42   S  S     0   1.205  -7.1758   0.3989   0.6721
 LGK  H1    H  HCR6  0   0.275  -6.4747  -5.1346  -0.1102
 LGK  H2    H  HCR6  0   0.275  -8.7151  -4.1888   0.3768
 LGK  H3    H  HCR6  0   0.278   3.2341  -2.7029  -3.2136
 LGK  H4    H  HCR6  0   0.269  -4.5219  -3.6479  -0.2718
 LGK  H5    H  HCR6  0   0.266  -3.6035  -1.7259   1.8939
 LGK  H6    H  HCR6  0   0.259  -4.8344  -0.2063  -1.9126
 LGK  H7    H  HCR6  0   0.254   5.0796  -3.5762  -1.8728
 LGK  H8    H  HCR6  0   0.285   2.1897  -0.5366  -2.6563
 LGK  H9    H  HCR6  0   0.269  -1.5093  -0.4568   1.7292
 LGK  H10   H  HCR6  0   0.271  -2.7218   1.0219  -2.1054
 LGK  H11   H  HCR6  0   0.288  -8.9682  -1.7715   0.7302
 LGK  H12   H  HCR6  0   0.280   4.8400  -0.1282   0.6833
 LGK  H25   H  HCH2  0   0.278   0.0079   3.3994   1.1589
 LGK  H25A  H  HCH2  0   0.274   0.1801   4.3761  -0.2918
 LGK  H26   H  HCH2  0   0.282  -1.8537   2.8844  -0.3238
 LGK  H26A  H  HCH2  0   0.265  -0.7800   2.6864  -1.7071
 LGK  H27   H  HCH3  0   0.292  -5.2207   0.6090   2.0209
 LGK  H27A  H  HCH3  0   0.315  -6.4618   1.8389   2.3677
 LGK  H27B  H  HCH3  0   0.297  -6.6679   0.1741   2.9753
 LGK  HN32  H  HNR5  0   0.433   6.5166  -4.3753  -0.4138
 LGK  HN33  H  HNR5  0   0.431   8.3359  -2.1975   2.4911
 LGK  O35   O  O     0  -0.444   0.5201  -0.7672  -0.2810

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
 LGK  C1   C2    aromatic  1.386  0.020  1.386
 LGK  C1   C4    aromatic  1.387  0.020  1.387
 LGK  C2   C11   aromatic  1.386  0.020  1.386
 LGK  C3   C7    aromatic  1.388  0.020  1.388
 LGK  C3   C8    aromatic  1.384  0.020  1.384
 LGK  C4   C14   aromatic  1.393  0.020  1.393
 LGK  C5   C9    aromatic  1.386  0.020  1.386
 LGK  C5   C13   aromatic  1.393  0.020  1.393
 LGK  C6   C10   aromatic  1.385  0.020  1.385
 LGK  C6   C13   aromatic  1.391  0.020  1.391
 LGK  C7   C15   aromatic  1.392  0.020  1.392
 LGK  C8   C17   aromatic  1.388  0.020  1.388
 LGK  C9   C18   aromatic  1.389  0.020  1.389
 LGK  C10  C18   aromatic  1.390  0.020  1.390
 LGK  C11  C19   aromatic  1.390  0.020  1.390
 LGK  C12  C15   aromatic  1.394  0.020  1.394
 LGK  C12  C17   aromatic  1.381  0.020  1.381
 LGK  C13  C14   single    1.485  0.020  1.485
 LGK  C14  C19   aromatic  1.400  0.020  1.400
 LGK  C15  C22   single    1.459  0.020  1.459
 LGK  C16  C20   aromatic  1.371  0.020  1.371
 LGK  C16  C21   aromatic  1.400  0.020  1.400
 LGK  C16  C25   single    1.486  0.020  1.486
 LGK  C17  N31   single    1.418  0.020  1.418
 LGK  C18  N34   single    1.417  0.020  1.417
 LGK  C19  S42   single    1.787  0.020  1.787
 LGK  C20  C23   single    1.471  0.020  1.471
 LGK  C20  N31   aromatic  1.358  0.020  1.358
 LGK  C21  C28   single    1.485  0.020  1.485
 LGK  C21  N29   aromatic  1.319  0.020  1.319
 LGK  C22  N30   double    1.292  0.020  1.292
 LGK  C22  N32   single    1.365  0.020  1.365
 LGK  C23  N34   single    1.362  0.020  1.362
 LGK  C23  O35   double    1.217  0.020  1.217
 LGK  C24  N32   single    1.378  0.020  1.378
 LGK  C24  N33   single    1.360  0.020  1.360
 LGK  C24  O36   double    1.218  0.020  1.218
 LGK  C25  C26   single    1.521  0.020  1.521
 LGK  C26  N34   single    1.470  0.020  1.470
 LGK  C27  S42   single    1.778  0.020  1.778
 LGK  C28  F39   single    1.340  0.020  1.340
 LGK  C28  F40   single    1.330  0.020  1.330
 LGK  C28  F41   single    1.340  0.020  1.340
 LGK  N29  N31   aromatic  1.320  0.020  1.320
 LGK  N30  N33   single    1.350  0.020  1.350
 LGK  O37  S42   double    1.460  0.020  1.460
 LGK  O38  S42   double    1.462  0.020  1.462
 LGK  C1   H1    single    0.930  0.020  1.080
 LGK  C2   H2    single    0.930  0.020  1.080
 LGK  C3   H3    single    0.930  0.020  1.080
 LGK  C4   H4    single    0.930  0.020  1.080
 LGK  C5   H5    single    0.930  0.020  1.080
 LGK  C6   H6    single    0.930  0.020  1.080
 LGK  C7   H7    single    0.930  0.020  1.080
 LGK  C8   H8    single    0.930  0.020  1.080
 LGK  C9   H9    single    0.930  0.020  1.080
 LGK  C10  H10   single    0.930  0.020  1.080
 LGK  C11  H11   single    0.930  0.020  1.080
 LGK  C12  H12   single    0.930  0.020  1.080
 LGK  C25  H25   single    0.970  0.020  1.090
 LGK  C25  H25A  single    0.970  0.020  1.090
 LGK  C26  H26   single    0.970  0.020  1.090
 LGK  C26  H26A  single    0.970  0.020  1.090
 LGK  C27  H27   single    0.970  0.020  1.090
 LGK  C27  H27A  single    0.970  0.020  1.090
 LGK  C27  H27B  single    0.970  0.020  1.090
 LGK  N32  HN32  single    0.860  0.020  1.020
 LGK  N33  HN33  single    0.860  0.020  1.020

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
 LGK  H1    C1   C4    119.69  3.000
 LGK  H1    C1   C2    120.27  3.000
 LGK  C4    C1   C2    120.04  3.000
 LGK  H2    C2   C11   119.79  3.000
 LGK  H2    C2   C1    120.53  3.000
 LGK  C11   C2   C1    119.68  3.000
 LGK  H3    C3   C8    119.70  3.000
 LGK  H3    C3   C7    119.73  3.000
 LGK  C8    C3   C7    120.56  3.000
 LGK  H4    C4   C14   118.75  3.000
 LGK  H4    C4   C1    119.74  3.000
 LGK  C14   C4   C1    121.52  3.000
 LGK  H5    C5   C13   119.74  3.000
 LGK  H5    C5   C9    119.37  3.000
 LGK  C13   C5   C9    120.88  3.000
 LGK  H6    C6   C13   120.06  3.000
 LGK  H6    C6   C10   119.44  3.000
 LGK  C13   C6   C10   120.48  3.000
 LGK  H7    C7   C15   121.12  3.000
 LGK  H7    C7   C3    118.66  3.000
 LGK  C15   C7   C3    120.22  3.000
 LGK  H8    C8   C17   120.68  3.000
 LGK  H8    C8   C3    120.51  3.000
 LGK  C17   C8   C3    118.80  3.000
 LGK  H9    C9   C18   120.38  3.000
 LGK  H9    C9   C5    119.80  3.000
 LGK  C18   C9   C5    119.82  3.000
 LGK  H10   C10  C18   120.13  3.000
 LGK  H10   C10  C6    119.60  3.000
 LGK  C18   C10  C6    120.27  3.000
 LGK  H11   C11  C19   120.49  3.000
 LGK  H11   C11  C2    119.57  3.000
 LGK  C19   C11  C2    119.94  3.000
 LGK  H12   C12  C17   120.14  3.000
 LGK  H12   C12  C15   120.39  3.000
 LGK  C17   C12  C15   119.47  3.000
 LGK  C14   C13  C6    121.53  3.000
 LGK  C14   C13  C5    119.51  3.000
 LGK  C6    C13  C5    118.86  3.000
 LGK  C19   C14  C13   124.90  3.000
 LGK  C19   C14  C4    117.52  3.000
 LGK  C13   C14  C4    117.56  3.000
 LGK  C22   C15  C12   119.00  3.000
 LGK  C22   C15  C7    121.53  3.000
 LGK  C12   C15  C7    119.46  3.000
 LGK  C25   C16  C21   135.82  3.000
 LGK  C25   C16  C20   120.39  3.000
 LGK  C21   C16  C20   103.76  3.000
 LGK  N31   C17  C12   118.57  3.000
 LGK  N31   C17  C8    119.95  3.000
 LGK  C12   C17  C8    121.47  3.000
 LGK  N34   C18  C10   119.87  3.000
 LGK  N34   C18  C9    120.45  3.000
 LGK  C10   C18  C9    119.67  3.000
 LGK  S42   C19  C14   122.23  3.000
 LGK  S42   C19  C11   116.48  3.000
 LGK  C14   C19  C11   121.29  3.000
 LGK  N31   C20  C23   128.09  3.000
 LGK  N31   C20  C16   107.22  3.000
 LGK  C23   C20  C16   124.05  3.000
 LGK  N29   C21  C28   121.17  3.000
 LGK  N29   C21  C16   111.58  3.000
 LGK  C28   C21  C16   127.24  3.000
 LGK  N32   C22  N30   110.67  3.000
 LGK  N32   C22  C15   125.03  3.000
 LGK  N30   C22  C15   124.30  3.000
 LGK  O35   C23  N34   124.33  3.000
 LGK  O35   C23  C20   123.13  3.000
 LGK  N34   C23  C20   112.48  3.000
 LGK  O36   C24  N33   129.46  3.000
 LGK  O36   C24  N32   128.73  3.000
 LGK  N33   C24  N32   101.82  3.000
 LGK  H25A  C25  H25   107.21  3.000
 LGK  H25A  C25  C26   108.82  3.000
 LGK  H25   C25  C26   110.76  3.000
 LGK  H25A  C25  C16   112.18  3.000
 LGK  H25   C25  C16   110.41  3.000
 LGK  C26   C25  C16   107.47  3.000
 LGK  H26A  C26  H26   107.82  3.000
 LGK  H26A  C26  N34   109.96  3.000
 LGK  H26   C26  N34   107.61  3.000
 LGK  H26A  C26  C25   109.60  3.000
 LGK  H26   C26  C25   109.96  3.000
 LGK  N34   C26  C25   111.80  3.000
 LGK  H27B  C27  H27A  110.06  3.000
 LGK  H27B  C27  H27   110.60  3.000
 LGK  H27A  C27  H27   109.86  3.000
 LGK  H27B  C27  S42   109.20  3.000
 LGK  H27A  C27  S42   106.66  3.000
 LGK  H27   C27  S42   110.38  3.000
 LGK  F41   C28  F40   107.70  3.000
 LGK  F41   C28  F39   106.48  3.000
 LGK  F40   C28  F39   107.86  3.000
 LGK  F41   C28  C21   111.34  3.000
 LGK  F40   C28  C21   112.19  3.000
 LGK  F39   C28  C21   111.02  3.000
 LGK  N31   N29  C21   105.93  3.000
 LGK  N33   N30  C22   105.06  3.000
 LGK  N29   N31  C20   111.51  3.000
 LGK  N29   N31  C17   119.22  3.000
 LGK  C20   N31  C17   129.24  3.000
 LGK  HN32  N32  C24   123.50  3.000
 LGK  HN32  N32  C22   127.61  3.000
 LGK  C24   N32  C22   108.85  3.000
 LGK  HN33  N33  N30   120.24  3.000
 LGK  HN33  N33  C24   126.16  3.000
 LGK  N30   N33  C24   113.60  3.000
 LGK  C26   N34  C23   121.65  3.000
 LGK  C26   N34  C18   118.18  3.000
 LGK  C23   N34  C18   118.93  3.000
 LGK  O38   S42  O37   117.57  3.000
 LGK  O38   S42  C27   107.63  3.000
 LGK  O37   S42  C27   108.99  3.000
 LGK  O38   S42  C19   107.51  3.000
 LGK  O37   S42  C19   109.54  3.000
 LGK  C27   S42  C19   104.85  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
 LGK  CONST_01  C19   C11  C2   C1     0.00   0.0  0
 LGK  CONST_02  C13   C14  C4   C1   180.00   0.0  0
 LGK  CONST_03  C19   C14  C4   C1     0.00   0.0  0
 LGK  CONST_04  C14   C4   C1   C2     0.00   0.0  0
 LGK  CONST_05  C14   C19  C11  C2     0.00   0.0  0
 LGK  CONST_06  C12   C15  C7   C3     0.00   0.0  0
 LGK  CONST_07  C12   C17  C8   C3     0.00   0.0  0
 LGK  CONST_08  N31   C17  C8   C3   180.00   0.0  0
 LGK  CONST_09  C11   C2   C1   C4     0.00   0.0  0
 LGK  CONST_12  C11   C19  C14  C4     0.00   0.0  0
 LGK  CONST_13  C10   C18  C9   C5     0.00   0.0  0
 LGK  CONST_14  C10   C6   C13  C5     0.00   0.0  0
 LGK  CONST_16  C9    C18  C10  C6     0.00   0.0  0
 LGK  CONST_17  C9    C5   C13  C6     0.00   0.0  0
 LGK  CONST_19  C17   C8   C3   C7     0.00   0.0  0
 LGK  CONST_20  C17   C12  C15  C7     0.00   0.0  0
 LGK  CONST_21  C15   C7   C3   C8     0.00   0.0  0
 LGK  CONST_22  C15   C12  C17  C8     0.00   0.0  0
 LGK  CONST_25  C14   C13  C5   C9   180.00   0.0  0
 LGK  CONST_26  C14   C13  C6   C10  180.00   0.0  0
 LGK  CONST_27  C13   C14  C19  C11  180.00   0.0  0
 LGK  CONST_30  C18   C9   C5   C13    0.00   0.0  0
 LGK  CONST_31  C18   C10  C6   C13    0.00   0.0  0
 LGK  CONST_32  N31   C17  C12  C15  180.00   0.0  0
 LGK  CONST_33  C17   N31  C20  C16  180.00   0.0  0
 LGK  CONST_34  N29   N31  C20  C16    0.00   0.0  0
 LGK  CONST_35  N31   N29  C21  C16    0.00   0.0  0
 LGK  CONST_36  C21   N29  N31  C17  180.00   0.0  0
 LGK  CONST_37  N29   C21  C16  C20    0.00   0.0  0
 LGK  CONST_38  C21   N29  N31  C20    0.00   0.0  0
 LGK  CONST_39  N31   C20  C16  C21    0.00   0.0  0
 LGK  CONST_40  C22   C15  C7   C3   180.00   0.0  0
 LGK  CONST_41  N34   C18  C9   C5   180.00   0.0  0
 LGK  CONST_42  N34   C18  C10  C6   180.00   0.0  0
 LGK  CONST_43  C22   C15  C12  C17  180.00   0.0  0
 LGK  CONST_44  C23   C20  N31  C17    0.00   0.0  0
 LGK  CONST_45  N33   N30  C22  C15  180.00   0.0  0
 LGK  CONST_46  C24   N32  C22  C15  180.00   0.0  0
 LGK  CONST_47  C20   C23  N34  C18  180.00   0.0  0
 LGK  CONST_48  C26   N34  C23  C20    0.00   0.0  0
 LGK  CONST_49  C24   N33  N30  C22    0.00   0.0  0
 LGK  CONST_50  N33   C24  N32  C22    0.00   0.0  0
 LGK  CONST_51  N30   C22  N32  C24    0.00   0.0  0
 LGK  CONST_52  N32   C24  N33  N30    0.00   0.0  0
 LGK  CONST_53  N33   N30  C22  N32    0.00   0.0  0
 LGK  CONST_54  S42   C19  C11  C2   180.00   0.0  0
 LGK  CONST_55  S42   C19  C14  C4   180.00   0.0  0
 LGK  CONST_56  S42   C19  C14  C13    0.00   0.0  0
 LGK  CONST_57  C28   C21  C16  C20  180.00   0.0  0
 LGK  CONST_58  C28   C21  C16  C25    0.00   0.0  0
 LGK  CONST_59  N31   N29  C21  C28  180.00   0.0  0
 LGK  CONST_60  O35   C23  N34  C18    0.00   0.0  0
 LGK  CONST_61  O36   C24  N32  C22  180.00   0.0  0
 LGK  CONST_62  O35   C23  N34  C26  180.00   0.0  0
 LGK  CONST_63  O36   C24  N33  N30  180.00   0.0  0
 LGK  CONST_64  H11   C11  C2   C1   180.00   0.0  0
 LGK  CONST_65  H4    C4   C1   C2   180.00   0.0  0
 LGK  CONST_66  H2    C2   C1   C4   180.00   0.0  0
 LGK  CONST_67  H6    C6   C13  C5   180.00   0.0  0
 LGK  CONST_68  H5    C5   C13  C6   180.00   0.0  0
 LGK  CONST_69  H8    C8   C3   C7   180.00   0.0  0
 LGK  CONST_70  H12   C12  C15  C7   180.00   0.0  0
 LGK  CONST_71  H7    C7   C3   C8   180.00   0.0  0
 LGK  CONST_72  H10   C10  C18  C9   180.00   0.0  0
 LGK  CONST_73  H9    C9   C18  C10  180.00   0.0  0
 LGK  CONST_74  H1    C1   C2   C11  180.00   0.0  0
 LGK  CONST_75  H3    C3   C7   C15  180.00   0.0  0
 LGK  CONST_76  HN32  N32  C22  C15    0.00   0.0  0
 LGK  CONST_77  HN33  N33  N30  C22  180.00   0.0  0
 LGK  Var_01    N30   C22  C15  C7   171.88  30.0  2
 LGK  Var_02    C23   N34  C18  C9    63.96  30.0  2
 LGK  Var_03    N34   C23  C20  C16   15.41  30.0  1
 LGK  Var_04    N34   C26  C25  C16   50.63  30.0  1
 LGK  Var_05    C25   C26  N34  C18  144.73  30.0  1
 LGK  Var_06    C26   C25  C16  C20  -26.14  30.0  1
 LGK  Var_07    C27   S42  C19  C11  114.38  30.0  2
 LGK  Var_08    F39   C28  C21  C16   57.44  30.0  2
 LGK  Var_09    H27   C27  S42  C19   62.11  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
 LGK  plan-1  C15   0.020
 LGK  plan-1  C22   0.020
 LGK  plan-1  C24   0.020
 LGK  plan-1  N30   0.020
 LGK  plan-1  N32   0.020
 LGK  plan-1  N33   0.020
 LGK  plan-1  O36   0.020
 LGK  plan-1  HN32  0.020
 LGK  plan-1  HN33  0.020
 LGK  plan-2  C18   0.020
 LGK  plan-2  C20   0.020
 LGK  plan-2  C23   0.020
 LGK  plan-2  C26   0.020
 LGK  plan-2  N34   0.020
 LGK  plan-2  O35   0.020
 LGK  plan-3  C1    0.020
 LGK  plan-3  C2    0.020
 LGK  plan-3  C4    0.020
 LGK  plan-3  C11   0.020
 LGK  plan-3  C13   0.020
 LGK  plan-3  C14   0.020
 LGK  plan-3  C19   0.020
 LGK  plan-3  S42   0.020
 LGK  plan-3  H1    0.020
 LGK  plan-3  H2    0.020
 LGK  plan-3  H4    0.020
 LGK  plan-3  H11   0.020
 LGK  plan-4  C16   0.020
 LGK  plan-4  C17   0.020
 LGK  plan-4  C20   0.020
 LGK  plan-4  C21   0.020
 LGK  plan-4  C23   0.020
 LGK  plan-4  C25   0.020
 LGK  plan-4  C28   0.020
 LGK  plan-4  N29   0.020
 LGK  plan-4  N31   0.020
 LGK  plan-5  C3    0.020
 LGK  plan-5  C7    0.020
 LGK  plan-5  C8    0.020
 LGK  plan-5  C12   0.020
 LGK  plan-5  C15   0.020
 LGK  plan-5  C17   0.020
 LGK  plan-5  C22   0.020
 LGK  plan-5  N31   0.020
 LGK  plan-5  H3    0.020
 LGK  plan-5  H7    0.020
 LGK  plan-5  H8    0.020
 LGK  plan-5  H12   0.020
 LGK  plan-6  C5    0.020
 LGK  plan-6  C6    0.020
 LGK  plan-6  C9    0.020
 LGK  plan-6  C10   0.020
 LGK  plan-6  C13   0.020
 LGK  plan-6  C14   0.020
 LGK  plan-6  C18   0.020
 LGK  plan-6  N34   0.020
 LGK  plan-6  H5    0.020
 LGK  plan-6  H6    0.020
 LGK  plan-6  H9    0.020
 LGK  plan-6  H10   0.020

