# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun  3 02:52:31 2020
#   Inital geometry file: a 179 line input string
#   Ligand name: 1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-6-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[3,4-c]pyridin-7-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)(F)c1nn(c2cccc(c2)C3=NNC(=O)N3)c4C(=O)N(CCc14)c5ccc(cc5)c6ccccc6CN7CCCC7
#
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
 LGL  LGL  1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-6-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[3,4-c]pyridin-7-one  ligand  72  44  .  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_LGL
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
 LGL  C1    C  CR16  0  -0.259  -6.8693  -4.4651  -0.0862
 LGL  C2    C  CR16  0  -0.252  -8.0943  -3.8220  -0.1691
 LGL  C3    C  CR16  0  -0.246   3.8370  -1.9851  -2.2676
 LGL  C4    C  CR16  0  -0.288  -5.6988  -3.7221  -0.1650
 LGL  C5    C  CR16  0  -0.284  -3.5838  -1.5559   0.6620
 LGL  C6    C  CR16  0  -0.301  -4.1170  -0.8867  -1.5733
 LGL  C7    C  CR16  0  -0.290   4.8557  -2.3873  -1.4159
 LGL  C8    C  CR16  0  -0.310  -8.1355  -2.4418  -0.3198
 LGL  C9    C  CR16  0  -0.256   3.1003  -0.8454  -1.9958
 LGL  C10   C  CR16  0  -0.259  -2.4314  -0.7894   0.6235
 LGL  C11   C  CR16  0  -0.262  -2.9574  -0.1307  -1.6259
 LGL  C12   C  CR16  0  -0.315   4.4016  -0.5025   0.0100
 LGL  C13   C  CR6   0   0.087  -4.4586  -1.5869  -0.4207
 LGL  C14   C  CR6   0   0.043  -5.7321  -2.3405  -0.3349
 LGL  C15   C  CR6   0   0.052   5.1462  -1.6459  -0.2743
 LGL  C16   C  CR5   0  -0.114   1.1149   2.5791  -0.2045
 LGL  C17   C  CR6   0   0.089  -6.9718  -1.6859  -0.4055
 LGL  C18   C  CR6   0   0.362   3.3908  -0.1186  -0.8495
 LGL  C19   C  CR6   0   0.305  -2.1225  -0.0610  -0.5178
 LGL  C20   C  CR5   0   0.306   1.3224   1.2543  -0.4927
 LGL  C21   C  CR5   0  -0.060   2.4078   3.1042  -0.1031
 LGL  C22   C  CR5   0   0.488   6.2168  -2.0368   0.6360
 LGL  C23   C  C     0   0.537   0.2570   0.2376  -0.5115
 LGL  C24   C  CR5   0   0.617   7.7995  -3.2593   1.6241
 LGL  C25   C  CH2   0  -0.520  -0.2635   3.1050  -0.0270
 LGL  C26   C  CH2   0  -0.459  -5.1816   2.2896   1.4416
 LGL  C27   C  CH2   0  -0.459  -5.6435   1.2986   2.5323
 LGL  C28   C  CH2   0  -0.316  -1.1999   2.2124  -0.8281
 LGL  C29   C  CH2   0  -0.257  -5.9698   1.8783   0.1974
 LGL  C30   C  CH2   0  -0.259  -6.6187   0.3602   1.8132
 LGL  C31   C  CH2   0  -0.356  -7.0613  -0.1838  -0.5359
 LGL  C32   C  CT    0   1.074   2.7851   4.5115   0.1853
 LGL  N33   N  N     0  -0.260   3.3256   2.1831  -0.3265
 LGL  N34   N  N     0  -0.270   6.6974  -1.2771   1.5641
 LGL  N35   N  NR5   0  -0.470   2.6648   1.0632  -0.5558
 LGL  N36   N  NR15  0  -0.732   6.8509  -3.2459   0.6252
 LGL  N37   N  NR15  0  -0.504   7.6537  -2.0188   2.1632
 LGL  N38   N  NT    0  -0.597  -0.9842   0.7878  -0.5416
 LGL  N39   N  NR5   0  -0.402  -6.2329   0.4796   0.4284
 LGL  O41   O  O     0  -0.501   8.5640  -4.1538   1.9380
 LGL  F42   F  F     0  -0.312   2.1642   4.9554   1.2860
 LGL  F43   F  F     0  -0.301   4.0951   4.6541   0.3676
 LGL  F44   F  F     0  -0.312   2.4226   5.3311  -0.8111
 LGL  H1    H  HCR6  0   0.254  -6.8204  -5.5390   0.0381
 LGL  H2    H  HCR6  0   0.254  -9.0146  -4.3881  -0.1048
 LGL  H3    H  HCR6  0   0.278   3.6260  -2.5591  -3.1591
 LGL  H4    H  HCR6  0   0.248  -4.7410  -4.2250  -0.1049
 LGL  H5    H  HCR6  0   0.244  -3.8326  -2.0973   1.5664
 LGL  H6    H  HCR6  0   0.252  -4.7682  -0.9194  -2.4382
 LGL  H7    H  HCR6  0   0.262   5.4220  -3.2748  -1.6673
 LGL  H8    H  HCR6  0   0.248  -9.0944  -1.9376  -0.3605
 LGL  H9    H  HCR6  0   0.286   2.3251  -0.5192  -2.6755
 LGL  H10   H  HCR6  0   0.258  -1.7853  -0.7381   1.4902
 LGL  H11   H  HCR6  0   0.260  -2.7076   0.4117  -2.5295
 LGL  H12   H  HCR6  0   0.280   4.6042   0.0730   0.9035
 LGL  H25   H  HCH2  0   0.276  -0.5361   3.1031   1.0319
 LGL  H25A  H  HCH2  0   0.276  -0.3641   4.1302  -0.3835
 LGL  H26   H  HCH2  0   0.227  -5.3657   3.3293   1.7120
 LGL  H26A  H  HCH2  0   0.228  -4.1112   2.1819   1.2616
 LGL  H27   H  HCH2  0   0.232  -4.7933   0.7403   2.9238
 LGL  H27A  H  HCH2  0   0.227  -6.1210   1.7977   3.3751
 LGL  H28   H  HCH2  0   0.274  -2.2345   2.4413  -0.5822
 LGL  H28A  H  HCH2  0   0.265  -1.0641   2.4040  -1.8962
 LGL  H29   H  HCH2  0   0.183  -6.8955   2.4753   0.1175
 LGL  H29A  H  HCH2  0   0.224  -5.4091   2.0153  -0.7306
 LGL  H30   H  HCH2  0   0.226  -6.5422  -0.6744   2.1554
 LGL  H30A  H  HCH2  0   0.185  -7.6616   0.6827   1.9828
 LGL  H31   H  HCH2  0   0.247  -6.7263   0.1190  -1.5328
 LGL  H31A  H  HCH2  0   0.213  -8.1214   0.1185  -0.4701
 LGL  HN36  H  HNR5  0   0.436   6.6511  -4.0391   0.0361
 LGL  HN37  H  HNR5  0   0.431   8.1874  -1.6376   2.9275
 LGL  O40   O  O     0  -0.451   0.4774  -0.9582  -0.4472

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
 LGL  C1   C2    aromatic  1.386  0.020  1.386
 LGL  C1   C4    aromatic  1.389  0.020  1.389
 LGL  C2   C8    aromatic  1.389  0.020  1.389
 LGL  C3   C7    aromatic  1.387  0.020  1.387
 LGL  C3   C9    aromatic  1.384  0.020  1.384
 LGL  C4   C14   aromatic  1.392  0.020  1.392
 LGL  C5   C10   aromatic  1.385  0.020  1.385
 LGL  C5   C13   aromatic  1.392  0.020  1.392
 LGL  C6   C11   aromatic  1.385  0.020  1.385
 LGL  C6   C13   aromatic  1.391  0.020  1.391
 LGL  C7   C15   aromatic  1.392  0.020  1.392
 LGL  C8   C17   aromatic  1.390  0.020  1.390
 LGL  C9   C18   aromatic  1.388  0.020  1.388
 LGL  C10  C19   aromatic  1.389  0.020  1.389
 LGL  C11  C19   aromatic  1.389  0.020  1.389
 LGL  C12  C15   aromatic  1.394  0.020  1.394
 LGL  C12  C18   aromatic  1.381  0.020  1.381
 LGL  C13  C14   single    1.482  0.020  1.482
 LGL  C14  C17   aromatic  1.404  0.020  1.404
 LGL  C15  C22   single    1.459  0.020  1.459
 LGL  C16  C20   aromatic  1.372  0.020  1.372
 LGL  C16  C21   aromatic  1.399  0.020  1.399
 LGL  C16  C25   single    1.486  0.020  1.486
 LGL  C17  C31   single    1.510  0.020  1.510
 LGL  C18  N35   single    1.418  0.020  1.418
 LGL  C19  N38   single    1.420  0.020  1.420
 LGL  C20  C23   single    1.473  0.020  1.473
 LGL  C20  N35   aromatic  1.357  0.020  1.357
 LGL  C21  C32   single    1.485  0.020  1.485
 LGL  C21  N33   aromatic  1.319  0.020  1.319
 LGL  C22  N34   double    1.292  0.020  1.292
 LGL  C22  N36   single    1.365  0.020  1.365
 LGL  C23  N38   single    1.358  0.020  1.358
 LGL  C23  O40   double    1.218  0.020  1.218
 LGL  C24  N36   single    1.378  0.020  1.378
 LGL  C24  N37   single    1.360  0.020  1.360
 LGL  C24  O41   double    1.218  0.020  1.218
 LGL  C25  C28   single    1.522  0.020  1.522
 LGL  C26  C27   single    1.544  0.020  1.544
 LGL  C26  C29   single    1.529  0.020  1.529
 LGL  C27  C30   single    1.533  0.020  1.533
 LGL  C28  N38   single    1.469  0.020  1.469
 LGL  C29  N39   single    1.442  0.020  1.442
 LGL  C30  N39   single    1.443  0.020  1.443
 LGL  C31  N39   single    1.434  0.020  1.434
 LGL  C32  F42   single    1.340  0.020  1.340
 LGL  C32  F43   single    1.330  0.020  1.330
 LGL  C32  F44   single    1.340  0.020  1.340
 LGL  N33  N35   aromatic  1.320  0.020  1.320
 LGL  N34  N37   single    1.350  0.020  1.350
 LGL  C1   H1    single    0.930  0.020  1.080
 LGL  C2   H2    single    0.930  0.020  1.080
 LGL  C3   H3    single    0.930  0.020  1.080
 LGL  C4   H4    single    0.930  0.020  1.080
 LGL  C5   H5    single    0.930  0.020  1.080
 LGL  C6   H6    single    0.930  0.020  1.080
 LGL  C7   H7    single    0.930  0.020  1.080
 LGL  C8   H8    single    0.930  0.020  1.080
 LGL  C9   H9    single    0.930  0.020  1.080
 LGL  C10  H10   single    0.930  0.020  1.080
 LGL  C11  H11   single    0.930  0.020  1.080
 LGL  C12  H12   single    0.930  0.020  1.080
 LGL  C25  H25   single    0.970  0.020  1.090
 LGL  C25  H25A  single    0.970  0.020  1.090
 LGL  C26  H26   single    0.970  0.020  1.090
 LGL  C26  H26A  single    0.970  0.020  1.090
 LGL  C27  H27   single    0.970  0.020  1.090
 LGL  C27  H27A  single    0.970  0.020  1.090
 LGL  C28  H28   single    0.970  0.020  1.090
 LGL  C28  H28A  single    0.970  0.020  1.090
 LGL  C29  H29   single    0.970  0.020  1.090
 LGL  C29  H29A  single    0.970  0.020  1.090
 LGL  C30  H30   single    0.970  0.020  1.090
 LGL  C30  H30A  single    0.970  0.020  1.090
 LGL  C31  H31   single    0.970  0.020  1.090
 LGL  C31  H31A  single    0.970  0.020  1.090
 LGL  N36  HN36  single    0.860  0.020  1.020
 LGL  N37  HN37  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
 LGL  H1    C1   C4   119.96  3.000
 LGL  H1    C1   C2   120.48  3.000
 LGL  C4    C1   C2   119.56  3.000
 LGL  H2    C2   C8   120.06  3.000
 LGL  H2    C2   C1   120.35  3.000
 LGL  C8    C2   C1   119.59  3.000
 LGL  H3    C3   C9   119.69  3.000
 LGL  H3    C3   C7   119.71  3.000
 LGL  C9    C3   C7   120.60  3.000
 LGL  H4    C4   C14  119.24  3.000
 LGL  H4    C4   C1   119.58  3.000
 LGL  C14   C4   C1   121.18  3.000
 LGL  H5    C5   C13  119.60  3.000
 LGL  H5    C5   C10  119.41  3.000
 LGL  C13   C5   C10  120.91  3.000
 LGL  H6    C6   C13  119.92  3.000
 LGL  H6    C6   C11  119.31  3.000
 LGL  C13   C6   C11  120.77  3.000
 LGL  H7    C7   C15  121.20  3.000
 LGL  H7    C7   C3   118.64  3.000
 LGL  C15   C7   C3   120.15  3.000
 LGL  H8    C8   C17  119.02  3.000
 LGL  H8    C8   C2   119.51  3.000
 LGL  C17   C8   C2   121.47  3.000
 LGL  H9    C9   C18  120.74  3.000
 LGL  H9    C9   C3   120.44  3.000
 LGL  C18   C9   C3   118.81  3.000
 LGL  H10   C10  C19  120.04  3.000
 LGL  H10   C10  C5   120.06  3.000
 LGL  C19   C10  C5   119.89  3.000
 LGL  H11   C11  C19  120.12  3.000
 LGL  H11   C11  C6   119.87  3.000
 LGL  C19   C11  C6   120.01  3.000
 LGL  H12   C12  C18  120.21  3.000
 LGL  H12   C12  C15  120.32  3.000
 LGL  C18   C12  C15  119.47  3.000
 LGL  C14   C13  C6   120.98  3.000
 LGL  C14   C13  C5   120.41  3.000
 LGL  C6    C13  C5   118.60  3.000
 LGL  C17   C14  C13  121.25  3.000
 LGL  C17   C14  C4   119.34  3.000
 LGL  C13   C14  C4   119.41  3.000
 LGL  C22   C15  C12  118.99  3.000
 LGL  C22   C15  C7   121.48  3.000
 LGL  C12   C15  C7   119.53  3.000
 LGL  C25   C16  C21  135.70  3.000
 LGL  C25   C16  C20  120.48  3.000
 LGL  C21   C16  C20  103.77  3.000
 LGL  C31   C17  C14  121.36  3.000
 LGL  C31   C17  C8   119.76  3.000
 LGL  C14   C17  C8   118.86  3.000
 LGL  N35   C18  C12  118.52  3.000
 LGL  N35   C18  C9   120.03  3.000
 LGL  C12   C18  C9   121.44  3.000
 LGL  N38   C19  C11  119.89  3.000
 LGL  N38   C19  C10  120.37  3.000
 LGL  C11   C19  C10  119.71  3.000
 LGL  N35   C20  C23  128.14  3.000
 LGL  N35   C20  C16  107.18  3.000
 LGL  C23   C20  C16  124.06  3.000
 LGL  N33   C21  C32  121.18  3.000
 LGL  N33   C21  C16  111.62  3.000
 LGL  C32   C21  C16  127.19  3.000
 LGL  N36   C22  N34  110.71  3.000
 LGL  N36   C22  C15  124.98  3.000
 LGL  N34   C22  C15  124.31  3.000
 LGL  O40   C23  N38  124.36  3.000
 LGL  O40   C23  C20  123.12  3.000
 LGL  N38   C23  C20  112.44  3.000
 LGL  O41   C24  N37  129.41  3.000
 LGL  O41   C24  N36  128.78  3.000
 LGL  N37   C24  N36  101.81  3.000
 LGL  H25A  C25  H25  107.18  3.000
 LGL  H25A  C25  C28  108.83  3.000
 LGL  H25   C25  C28  110.82  3.000
 LGL  H25A  C25  C16  112.29  3.000
 LGL  H25   C25  C16  110.26  3.000
 LGL  C28   C25  C16  107.48  3.000
 LGL  H26A  C26  H26  107.51  3.000
 LGL  H26A  C26  C29  110.18  3.000
 LGL  H26   C26  C29  111.80  3.000
 LGL  H26A  C26  C27  110.28  3.000
 LGL  H26   C26  C27  112.73  3.000
 LGL  C29   C26  C27  104.35  3.000
 LGL  H27A  C27  H27  107.38  3.000
 LGL  H27A  C27  C30  111.38  3.000
 LGL  H27   C27  C30  110.57  3.000
 LGL  H27A  C27  C26  112.54  3.000
 LGL  H27   C27  C26  110.43  3.000
 LGL  C30   C27  C26  104.59  3.000
 LGL  H28A  C28  H28  107.58  3.000
 LGL  H28A  C28  N38  110.00  3.000
 LGL  H28   C28  N38  107.43  3.000
 LGL  H28A  C28  C25  109.58  3.000
 LGL  H28   C28  C25  110.05  3.000
 LGL  N38   C28  C25  112.08  3.000
 LGL  H29A  C29  H29  107.51  3.000
 LGL  H29A  C29  N39  110.56  3.000
 LGL  H29   C29  N39  112.52  3.000
 LGL  H29A  C29  C26  113.13  3.000
 LGL  H29   C29  C26  110.21  3.000
 LGL  N39   C29  C26  102.98  3.000
 LGL  H30A  C30  H30  107.13  3.000
 LGL  H30A  C30  N39  112.06  3.000
 LGL  H30   C30  N39  111.13  3.000
 LGL  H30A  C30  C27  110.48  3.000
 LGL  H30   C30  C27  112.85  3.000
 LGL  N39   C30  C27  103.27  3.000
 LGL  H31A  C31  H31  105.80  3.000
 LGL  H31A  C31  N39  112.82  3.000
 LGL  H31   C31  N39  107.93  3.000
 LGL  H31A  C31  C17  108.90  3.000
 LGL  H31   C31  C17  109.61  3.000
 LGL  N39   C31  C17  111.58  3.000
 LGL  F44   C32  F43  107.62  3.000
 LGL  F44   C32  F42  106.43  3.000
 LGL  F43   C32  F42  107.96  3.000
 LGL  F44   C32  C21  111.49  3.000
 LGL  F43   C32  C21  112.23  3.000
 LGL  F42   C32  C21  110.85  3.000
 LGL  N35   N33  C21  105.87  3.000
 LGL  N37   N34  C22  105.02  3.000
 LGL  N33   N35  C20  111.56  3.000
 LGL  N33   N35  C18  119.12  3.000
 LGL  C20   N35  C18  129.30  3.000
 LGL  HN36  N36  C24  123.54  3.000
 LGL  HN36  N36  C22  127.55  3.000
 LGL  C24   N36  C22  108.83  3.000
 LGL  HN37  N37  N34  120.27  3.000
 LGL  HN37  N37  C24  126.09  3.000
 LGL  N34   N37  C24  113.64  3.000
 LGL  C28   N38  C23  122.10  3.000
 LGL  C28   N38  C19  117.72  3.000
 LGL  C23   N38  C19  119.35  3.000
 LGL  C31   N39  C30  116.92  3.000
 LGL  C31   N39  C29  116.52  3.000
 LGL  C30   N39  C29  106.43  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
 LGL  CONST_01  C17   C8   C2   C1     0.00   0.0  0
 LGL  CONST_02  C13   C14  C4   C1   180.00   0.0  0
 LGL  CONST_03  C17   C14  C4   C1     0.00   0.0  0
 LGL  CONST_04  C14   C4   C1   C2     0.00   0.0  0
 LGL  CONST_05  C14   C17  C8   C2     0.00   0.0  0
 LGL  CONST_06  C12   C15  C7   C3     0.00   0.0  0
 LGL  CONST_07  C12   C18  C9   C3     0.00   0.0  0
 LGL  CONST_08  N35   C18  C9   C3   180.00   0.0  0
 LGL  CONST_09  C8    C2   C1   C4     0.00   0.0  0
 LGL  CONST_12  C8    C17  C14  C4     0.00   0.0  0
 LGL  CONST_13  C11   C19  C10  C5     0.00   0.0  0
 LGL  CONST_14  C11   C6   C13  C5     0.00   0.0  0
 LGL  CONST_16  C10   C19  C11  C6     0.00   0.0  0
 LGL  CONST_17  C10   C5   C13  C6     0.00   0.0  0
 LGL  CONST_19  C18   C9   C3   C7     0.00   0.0  0
 LGL  CONST_20  C18   C12  C15  C7     0.00   0.0  0
 LGL  CONST_21  C13   C14  C17  C8   180.00   0.0  0
 LGL  CONST_22  C15   C7   C3   C9     0.00   0.0  0
 LGL  CONST_23  C15   C12  C18  C9     0.00   0.0  0
 LGL  CONST_26  C14   C13  C5   C10  180.00   0.0  0
 LGL  CONST_27  C14   C13  C6   C11  180.00   0.0  0
 LGL  CONST_30  C19   C10  C5   C13    0.00   0.0  0
 LGL  CONST_31  C19   C11  C6   C13    0.00   0.0  0
 LGL  CONST_32  N35   C18  C12  C15  180.00   0.0  0
 LGL  CONST_33  C18   N35  C20  C16  180.00   0.0  0
 LGL  CONST_34  N33   N35  C20  C16    0.00   0.0  0
 LGL  CONST_35  N35   N33  C21  C16    0.00   0.0  0
 LGL  CONST_36  C21   N33  N35  C18  180.00   0.0  0
 LGL  CONST_37  N33   C21  C16  C20    0.00   0.0  0
 LGL  CONST_38  C21   N33  N35  C20    0.00   0.0  0
 LGL  CONST_39  N35   C20  C16  C21    0.00   0.0  0
 LGL  CONST_40  C22   C15  C7   C3   180.00   0.0  0
 LGL  CONST_41  N38   C19  C10  C5   180.00   0.0  0
 LGL  CONST_42  N38   C19  C11  C6   180.00   0.0  0
 LGL  CONST_43  C22   C15  C12  C18  180.00   0.0  0
 LGL  CONST_44  C23   C20  N35  C18    0.00   0.0  0
 LGL  CONST_45  N37   N34  C22  C15  180.00   0.0  0
 LGL  CONST_46  C24   N36  C22  C15  180.00   0.0  0
 LGL  CONST_47  C20   C23  N38  C19  180.00   0.0  0
 LGL  CONST_48  C28   N38  C23  C20    0.00   0.0  0
 LGL  CONST_49  C24   N37  N34  C22    0.00   0.0  0
 LGL  CONST_50  N37   C24  N36  C22    0.00   0.0  0
 LGL  CONST_51  N34   C22  N36  C24    0.00   0.0  0
 LGL  CONST_52  N36   C24  N37  N34    0.00   0.0  0
 LGL  CONST_53  N37   N34  C22  N36    0.00   0.0  0
 LGL  CONST_54  C31   C17  C8   C2   180.00   0.0  0
 LGL  CONST_55  C31   C17  C14  C4   180.00   0.0  0
 LGL  CONST_56  C31   C17  C14  C13    0.00   0.0  0
 LGL  CONST_57  C32   C21  C16  C20  180.00   0.0  0
 LGL  CONST_58  C32   C21  C16  C25    0.00   0.0  0
 LGL  CONST_59  N35   N33  C21  C32  180.00   0.0  0
 LGL  CONST_60  O40   C23  N38  C19    0.00   0.0  0
 LGL  CONST_61  O41   C24  N36  C22  180.00   0.0  0
 LGL  CONST_62  O40   C23  N38  C28  180.00   0.0  0
 LGL  CONST_63  O41   C24  N37  N34  180.00   0.0  0
 LGL  CONST_64  H8    C8   C2   C1   180.00   0.0  0
 LGL  CONST_65  H4    C4   C1   C2   180.00   0.0  0
 LGL  CONST_66  H2    C2   C1   C4   180.00   0.0  0
 LGL  CONST_67  H6    C6   C13  C5   180.00   0.0  0
 LGL  CONST_68  H5    C5   C13  C6   180.00   0.0  0
 LGL  CONST_69  H9    C9   C3   C7   180.00   0.0  0
 LGL  CONST_70  H12   C12  C15  C7   180.00   0.0  0
 LGL  CONST_71  H1    C1   C2   C8   180.00   0.0  0
 LGL  CONST_72  H7    C7   C3   C9   180.00   0.0  0
 LGL  CONST_73  H11   C11  C19  C10  180.00   0.0  0
 LGL  CONST_74  H10   C10  C19  C11  180.00   0.0  0
 LGL  CONST_75  H3    C3   C7   C15  180.00   0.0  0
 LGL  CONST_76  HN36  N36  C22  C15    0.00   0.0  0
 LGL  CONST_77  HN37  N37  N34  C22  180.00   0.0  0
 LGL  Var_01    N34   C22  C15  C7   166.72  30.0  2
 LGL  Var_02    C23   N38  C19  C10   68.54  30.0  2
 LGL  Var_03    N38   C23  C20  C16   15.25  30.0  1
 LGL  Var_04    N38   C28  C25  C16   49.93  30.0  1
 LGL  Var_05    C25   C28  N38  C19  143.59  30.0  1
 LGL  Var_06    C28   C25  C16  C20  -26.36  30.0  1
 LGL  Var_07    N39   C30  C27  C26   22.71  30.0  1
 LGL  Var_08    C30   N39  C29  C26   42.91  30.0  1
 LGL  Var_09    N39   C29  C26  C27  -26.36  30.0  1
 LGL  Var_10    C29   N39  C30  C27  -41.43  30.0  1
 LGL  Var_11    C30   C27  C26  C29    2.21  30.0  1
 LGL  Var_12    N39   C31  C17  C8   129.28  30.0  2
 LGL  Var_13    F42   C32  C21  C16   51.89  30.0  2

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
 LGL  plan-1  C15   0.020
 LGL  plan-1  C22   0.020
 LGL  plan-1  C24   0.020
 LGL  plan-1  N34   0.020
 LGL  plan-1  N36   0.020
 LGL  plan-1  N37   0.020
 LGL  plan-1  O41   0.020
 LGL  plan-1  HN36  0.020
 LGL  plan-1  HN37  0.020
 LGL  plan-2  C19   0.020
 LGL  plan-2  C20   0.020
 LGL  plan-2  C23   0.020
 LGL  plan-2  C28   0.020
 LGL  plan-2  N38   0.020
 LGL  plan-2  O40   0.020
 LGL  plan-3  C16   0.020
 LGL  plan-3  C18   0.020
 LGL  plan-3  C20   0.020
 LGL  plan-3  C21   0.020
 LGL  plan-3  C23   0.020
 LGL  plan-3  C25   0.020
 LGL  plan-3  C32   0.020
 LGL  plan-3  N33   0.020
 LGL  plan-3  N35   0.020
 LGL  plan-4  C1    0.020
 LGL  plan-4  C2    0.020
 LGL  plan-4  C4    0.020
 LGL  plan-4  C8    0.020
 LGL  plan-4  C13   0.020
 LGL  plan-4  C14   0.020
 LGL  plan-4  C17   0.020
 LGL  plan-4  C31   0.020
 LGL  plan-4  H1    0.020
 LGL  plan-4  H2    0.020
 LGL  plan-4  H4    0.020
 LGL  plan-4  H8    0.020
 LGL  plan-5  C3    0.020
 LGL  plan-5  C7    0.020
 LGL  plan-5  C9    0.020
 LGL  plan-5  C12   0.020
 LGL  plan-5  C15   0.020
 LGL  plan-5  C18   0.020
 LGL  plan-5  C22   0.020
 LGL  plan-5  N35   0.020
 LGL  plan-5  H3    0.020
 LGL  plan-5  H7    0.020
 LGL  plan-5  H9    0.020
 LGL  plan-5  H12   0.020
 LGL  plan-6  C5    0.020
 LGL  plan-6  C6    0.020
 LGL  plan-6  C10   0.020
 LGL  plan-6  C11   0.020
 LGL  plan-6  C13   0.020
 LGL  plan-6  C14   0.020
 LGL  plan-6  C19   0.020
 LGL  plan-6  N38   0.020
 LGL  plan-6  H5    0.020
 LGL  plan-6  H6    0.020
 LGL  plan-6  H10   0.020
 LGL  plan-6  H11   0.020

