# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 16:51:53 2022
#   Inital geometry file: a 181 line input string
#   Ligand name: 6-(2'-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}biphenyl-4-yl)-1-[3-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)phenyl]-3-(trifluoromethyl)-1,4,5,6-tetrahydro-7H-pyrazolo[3,4-c]pyridin-7-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@@H]1CCN(C1)Cc2ccccc2c3ccc(cc3)N4CCc5c(nn(c6cccc(c6)C7=NNC(=O)N7)c5C4=O)C(F)(F)F
#
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
 FFG  FFG  6-(2'-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}biphenyl-4-yl)-1-[3-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)phenyl]-3-(trifluoromethyl)-1,4,5,6-tetrahydro-7H-pyrazolo[3,4-c]pyridin-7-one  ligand  73  45  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_FFG
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
 FFG  C13   C  CR6   0   0.088  -4.2635  -1.9503  -0.2819
 FFG  C18   C  CR6   0   0.362   3.4991  -0.0188  -0.8054
 FFG  C17   C  CR6   0   0.086  -6.7614  -2.2237  -0.4855
 FFG  C16   C  CR5   0  -0.113   1.0735   2.4882   0.0331
 FFG  C15   C  CR6   0   0.053   5.3708  -1.4511  -0.3697
 FFG  C19   C  CR6   0   0.299  -1.9989  -0.3244  -0.3557
 FFG  C20   C  CR5   0   0.301   1.3576   1.1969  -0.3324
 FFG  C21   C  CR5   0  -0.061   2.3336   3.0867   0.1455
 FFG  C22   C  CR5   0   0.485   6.4961  -1.8165   0.4834
 FFG  C23   C  C     0   0.537   0.3550   0.1187  -0.3850
 FFG  C24   C  CR5   0   0.617   8.1714  -2.9931   1.3687
 FFG  C11   C  CR16  0  -0.257  -2.7198  -0.5666  -1.5180
 FFG  C12   C  CR16  0  -0.315   4.5609  -0.3792   0.0014
 FFG  C27   C  CH2   0  -0.329  -1.2307   2.0139  -0.5681
 FFG  C1    C  CR16  0  -0.259  -6.5237  -4.9126   0.2639
 FFG  C2    C  CR16  0  -0.251  -7.7722  -4.3788  -0.0149
 FFG  C3    C  CR16  0  -0.246   4.0223  -1.7706  -2.3396
 FFG  C4    C  CR16  0  -0.289  -5.3993  -4.1044   0.1705
 FFG  C5    C  CR16  0  -0.297  -3.4922  -1.7555   0.8607
 FFG  C6    C  CR16  0  -0.295  -3.8442  -1.3732  -1.4780
 FFG  C7    C  CR16  0  -0.290   5.0940  -2.1471  -1.5429
 FFG  C8    C  CR16  0  -0.312  -7.8805  -3.0431  -0.3777
 FFG  C9    C  CR16  0  -0.257   3.2203  -0.7007  -1.9818
 FFG  C10   C  CR16  0  -0.256  -2.3746  -0.9360   0.8307
 FFG  C14   C  CR6   0   0.039  -5.4977  -2.7673  -0.2092
 FFG  C25   C  CH2   0  -0.521  -0.3308   2.9201   0.2599
 FFG  C26   C  CH2   0  -0.492  -5.5220   1.3086   1.7819
 FFG  C28   C  CH2   0  -0.260  -6.4572   0.1946   1.3433
 FFG  C29   C  CH2   0  -0.253  -5.9126   1.4356  -0.5965
 FFG  C30   C  CH1   0   0.030  -5.6516   2.3129   0.6371
 FFG  C32   C  CT    0   1.074   2.6289   4.4950   0.5133
 FFG  N33   N  N     0  -0.261   3.3024   2.2391  -0.1439
 FFG  N34   N  N     0  -0.269   6.9800  -1.0627   1.4146
 FFG  N35   N  NR5   0  -0.470   2.7078   1.0944  -0.4265
 FFG  N36   N  NR15  0  -0.730   7.1835  -2.9937   0.4086
 FFG  N37   N  NR15  0  -0.504   7.9930  -1.7768   1.9513
 FFG  N38   N  NT    0  -0.596  -0.9134   0.5935  -0.3694
 FFG  N39   N  NT    0  -0.420  -6.1711   0.1145  -0.0676
 FFG  O41   O  O     0  -0.502   8.9864  -3.8610   1.6250
 FFG  O42   O  OH1   0  -0.666  -4.5248   3.1324   0.4249
 FFG  F43   F  F     0  -0.312   2.0003   4.8326   1.6474
 FFG  F44   F  F     0  -0.301   3.9305   4.7071   0.6876
 FFG  F45   F  F     0  -0.312   2.2010   5.3491  -0.4265
 FFG  H11   H  HCR6  0   0.259  -2.4088  -0.1148  -2.4518
 FFG  H12   H  HCR6  0   0.280   4.7533   0.1571   0.9211
 FFG  H27   H  HCH2  0   0.287  -2.2712   2.1610  -0.2856
 FFG  H27A  H  HCH2  0   0.258  -1.1326   2.2705  -1.6272
 FFG  H1    H  HCR6  0   0.255  -6.4215  -5.9502   0.5543
 FFG  H2    H  HCR6  0   0.254  -8.6600  -4.9932   0.0609
 FFG  H3    H  HCR6  0   0.278   3.8213  -2.3067  -3.2566
 FFG  H4    H  HCR6  0   0.249  -4.4224  -4.5210   0.3856
 FFG  H5    H  HCR6  0   0.249  -3.7972  -2.2062   1.7972
 FFG  H6    H  HCR6  0   0.250  -4.4085  -1.5413  -2.3870
 FFG  H7    H  HCR6  0   0.262   5.7134  -2.9754  -1.8621
 FFG  H8    H  HCR6  0   0.249  -8.8604  -2.6228  -0.5728
 FFG  H9    H  HCR6  0   0.286   2.4032  -0.3915  -2.6189
 FFG  H10   H  HCR6  0   0.257  -1.8093  -0.7522   1.7355
 FFG  H25   H  HCH2  0   0.274  -0.5810   2.8520   1.3223
 FFG  H25A  H  HCH2  0   0.274  -0.4962   3.9537  -0.0443
 FFG  H26A  H  HCH2  0   0.241  -4.4986   0.9264   1.8161
 FFG  H28   H  HCH2  0   0.228  -6.2367  -0.7516   1.8447
 FFG  H28A  H  HCH2  0   0.192  -7.5099   0.4451   1.5633
 FFG  H29   H  HCH2  0   0.203  -6.7560   1.8348  -1.1779
 FFG  H29A  H  HCH2  0   0.222  -5.0383   1.4201  -1.2583
 FFG  H30   H  HCH1  0   0.206  -6.5372   2.9365   0.8194
 FFG  HN36  H  HNR5  0   0.436   6.9894  -3.7805  -0.1910
 FFG  HN37  H  HNR5  0   0.431   8.5404  -1.3939   2.7051
 FFG  HO42  H  HOH1  0   0.449  -4.4010   3.6817   1.2050
 FFG  C31   C  CH2   0  -0.346  -6.9428  -0.7754  -0.8788
 FFG  O40   O  O     0  -0.455   0.6446  -1.0648  -0.3771
 FFG  H26   H  HCH2  0   0.233  -5.7739   1.7306   2.7558
 FFG  H31   H  HCH2  0   0.250  -6.6249  -0.6440  -1.9181
 FFG  H31A  H  HCH2  0   0.215  -8.0216  -0.5407  -0.8681

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
 FFG  C13  C5    aromatic  1.392  0.020  1.392
 FFG  C13  C6    aromatic  1.393  0.020  1.393
 FFG  C13  C14   single    1.482  0.020  1.482
 FFG  C18  C12   aromatic  1.381  0.020  1.381
 FFG  C18  C9    aromatic  1.388  0.020  1.388
 FFG  C18  N35   single    1.417  0.020  1.417
 FFG  C17  C8    aromatic  1.391  0.020  1.391
 FFG  C17  C14   aromatic  1.403  0.020  1.403
 FFG  C17  C31   single    1.512  0.020  1.512
 FFG  C16  C20   aromatic  1.372  0.020  1.372
 FFG  C16  C21   aromatic  1.400  0.020  1.400
 FFG  C16  C25   single    1.487  0.020  1.487
 FFG  C15  C22   single    1.459  0.020  1.459
 FFG  C15  C12   aromatic  1.394  0.020  1.394
 FFG  C15  C7    aromatic  1.392  0.020  1.392
 FFG  C19  C11   aromatic  1.389  0.020  1.389
 FFG  C19  C10   aromatic  1.387  0.020  1.387
 FFG  C19  N38   single    1.422  0.020  1.422
 FFG  C20  C23   single    1.473  0.020  1.473
 FFG  C20  N35   aromatic  1.357  0.020  1.357
 FFG  C21  C32   single    1.485  0.020  1.485
 FFG  C21  N33   aromatic  1.319  0.020  1.319
 FFG  C22  N34   double    1.292  0.020  1.292
 FFG  C22  N36   single    1.365  0.020  1.365
 FFG  C23  N38   single    1.354  0.020  1.354
 FFG  C23  O40   double    1.219  0.020  1.219
 FFG  C24  N36   single    1.378  0.020  1.378
 FFG  C24  N37   single    1.360  0.020  1.360
 FFG  C24  O41   double    1.218  0.020  1.218
 FFG  C11  C6    aromatic  1.384  0.020  1.384
 FFG  C27  C25   single    1.522  0.020  1.522
 FFG  C27  N38   single    1.469  0.020  1.469
 FFG  C1   C2    aromatic  1.386  0.020  1.386
 FFG  C1   C4    aromatic  1.388  0.020  1.388
 FFG  C2   C8    aromatic  1.388  0.020  1.388
 FFG  C3   C7    aromatic  1.387  0.020  1.387
 FFG  C3   C9    aromatic  1.384  0.020  1.384
 FFG  C4   C14   aromatic  1.393  0.020  1.393
 FFG  C5   C10   aromatic  1.386  0.020  1.386
 FFG  C26  C28   single    1.519  0.020  1.519
 FFG  C26  C30   single    1.528  0.020  1.528
 FFG  C28  N39   single    1.442  0.020  1.442
 FFG  C29  C30   single    1.536  0.020  1.536
 FFG  C29  N39   single    1.446  0.020  1.446
 FFG  C30  O42   single    1.409  0.020  1.409
 FFG  C31  N39   single    1.430  0.020  1.430
 FFG  C32  F43   single    1.340  0.020  1.340
 FFG  C32  F44   single    1.330  0.020  1.330
 FFG  C32  F45   single    1.340  0.020  1.340
 FFG  N33  N35   aromatic  1.320  0.020  1.320
 FFG  N34  N37   single    1.351  0.020  1.351
 FFG  C11  H11   single    0.930  0.020  1.080
 FFG  C12  H12   single    0.930  0.020  1.080
 FFG  C27  H27   single    0.970  0.020  1.090
 FFG  C27  H27A  single    0.970  0.020  1.090
 FFG  C1   H1    single    0.930  0.020  1.080
 FFG  C2   H2    single    0.930  0.020  1.080
 FFG  C3   H3    single    0.930  0.020  1.080
 FFG  C4   H4    single    0.930  0.020  1.080
 FFG  C5   H5    single    0.930  0.020  1.080
 FFG  C6   H6    single    0.930  0.020  1.080
 FFG  C7   H7    single    0.930  0.020  1.080
 FFG  C8   H8    single    0.930  0.020  1.080
 FFG  C9   H9    single    0.930  0.020  1.080
 FFG  C10  H10   single    0.930  0.020  1.080
 FFG  C25  H25   single    0.970  0.020  1.090
 FFG  C25  H25A  single    0.970  0.020  1.090
 FFG  C26  H26   single    0.970  0.020  1.090
 FFG  C26  H26A  single    0.970  0.020  1.090
 FFG  C28  H28   single    0.970  0.020  1.090
 FFG  C28  H28A  single    0.970  0.020  1.090
 FFG  C29  H29   single    0.970  0.020  1.090
 FFG  C29  H29A  single    0.970  0.020  1.090
 FFG  C30  H30   single    0.970  0.020  1.090
 FFG  C31  H31   single    0.970  0.020  1.090
 FFG  C31  H31A  single    0.970  0.020  1.090
 FFG  N36  HN36  single    0.860  0.020  1.020
 FFG  N37  HN37  single    0.860  0.020  1.020
 FFG  O42  HO42  single    0.850  0.020  0.980

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
 FFG  C14   C13  C6   121.43  3.000
 FFG  C14   C13  C5   119.88  3.000
 FFG  C6    C13  C5   118.69  3.000
 FFG  N35   C18  C9   120.02  3.000
 FFG  N35   C18  C12  118.55  3.000
 FFG  C9    C18  C12  121.41  3.000
 FFG  C31   C17  C14  122.04  3.000
 FFG  C31   C17  C8   119.20  3.000
 FFG  C14   C17  C8   118.75  3.000
 FFG  C25   C16  C21  135.56  3.000
 FFG  C25   C16  C20  120.65  3.000
 FFG  C21   C16  C20  103.74  3.000
 FFG  C7    C15  C12  119.57  3.000
 FFG  C7    C15  C22  121.41  3.000
 FFG  C12   C15  C22  119.02  3.000
 FFG  N38   C19  C10  120.00  3.000
 FFG  N38   C19  C11  120.06  3.000
 FFG  C10   C19  C11  119.89  3.000
 FFG  N35   C20  C23  128.26  3.000
 FFG  N35   C20  C16  107.19  3.000
 FFG  C23   C20  C16  123.88  3.000
 FFG  N33   C21  C32  121.17  3.000
 FFG  N33   C21  C16  111.64  3.000
 FFG  C32   C21  C16  127.19  3.000
 FFG  N36   C22  N34  110.73  3.000
 FFG  N36   C22  C15  124.92  3.000
 FFG  N34   C22  C15  124.36  3.000
 FFG  O40   C23  N38  124.26  3.000
 FFG  O40   C23  C20  123.29  3.000
 FFG  N38   C23  C20  112.36  3.000
 FFG  O41   C24  N37  129.41  3.000
 FFG  O41   C24  N36  128.77  3.000
 FFG  N37   C24  N36  101.82  3.000
 FFG  H11   C11  C6   120.08  3.000
 FFG  H11   C11  C19  119.98  3.000
 FFG  C6    C11  C19  119.94  3.000
 FFG  H12   C12  C15  120.29  3.000
 FFG  H12   C12  C18  120.25  3.000
 FFG  C15   C12  C18  119.46  3.000
 FFG  H27A  C27  H27  107.78  3.000
 FFG  H27A  C27  N38  109.78  3.000
 FFG  H27   C27  N38  107.59  3.000
 FFG  H27A  C27  C25  109.50  3.000
 FFG  H27   C27  C25  110.10  3.000
 FFG  N38   C27  C25  111.99  3.000
 FFG  H1    C1   C4   119.99  3.000
 FFG  H1    C1   C2   120.54  3.000
 FFG  C4    C1   C2   119.47  3.000
 FFG  H2    C2   C8   120.03  3.000
 FFG  H2    C2   C1   120.41  3.000
 FFG  C8    C2   C1   119.56  3.000
 FFG  H3    C3   C9   119.66  3.000
 FFG  H3    C3   C7   119.74  3.000
 FFG  C9    C3   C7   120.59  3.000
 FFG  H4    C4   C14  119.12  3.000
 FFG  H4    C4   C1   119.55  3.000
 FFG  C14   C4   C1   121.33  3.000
 FFG  H5    C5   C10  119.46  3.000
 FFG  H5    C5   C13  119.69  3.000
 FFG  C10   C5   C13  120.77  3.000
 FFG  H6    C6   C11  119.30  3.000
 FFG  H6    C6   C13  119.97  3.000
 FFG  C11   C6   C13  120.72  3.000
 FFG  H7    C7   C3   118.71  3.000
 FFG  H7    C7   C15  121.16  3.000
 FFG  C3    C7   C15  120.12  3.000
 FFG  H8    C8   C2   119.38  3.000
 FFG  H8    C8   C17  119.01  3.000
 FFG  C2    C8   C17  121.61  3.000
 FFG  H9    C9   C3   120.44  3.000
 FFG  H9    C9   C18  120.71  3.000
 FFG  C3    C9   C18  118.84  3.000
 FFG  H10   C10  C5   120.22  3.000
 FFG  H10   C10  C19  119.91  3.000
 FFG  C5    C10  C19  119.85  3.000
 FFG  C4    C14  C17  119.28  3.000
 FFG  C4    C14  C13  118.92  3.000
 FFG  C17   C14  C13  121.79  3.000
 FFG  H25A  C25  H25  107.19  3.000
 FFG  H25A  C25  C27  108.84  3.000
 FFG  H25   C25  C27  110.86  3.000
 FFG  H25A  C25  C16  112.10  3.000
 FFG  H25   C25  C16  110.26  3.000
 FFG  C27   C25  C16  107.61  3.000
 FFG  H26A  C26  H26  108.88  3.000
 FFG  H26A  C26  C30  109.43  3.000
 FFG  H26   C26  C30  113.26  3.000
 FFG  H26A  C26  C28  109.21  3.000
 FFG  H26   C26  C28  113.53  3.000
 FFG  C30   C26  C28  102.32  3.000
 FFG  H28A  C28  H28  107.29  3.000
 FFG  H28A  C28  N39  113.38  3.000
 FFG  H28   C28  N39  111.14  3.000
 FFG  H28A  C28  C26  111.28  3.000
 FFG  H28   C28  C26  112.22  3.000
 FFG  N39   C28  C26  101.60  3.000
 FFG  H29A  C29  H29  107.31  3.000
 FFG  H29A  C29  N39  110.50  3.000
 FFG  H29   C29  N39  112.82  3.000
 FFG  H29A  C29  C30  110.94  3.000
 FFG  H29   C29  C30  110.34  3.000
 FFG  N39   C29  C30  104.97  3.000
 FFG  H30   C30  O42  109.85  3.000
 FFG  H30   C30  C29  108.70  3.000
 FFG  O42   C30  C29  110.30  3.000
 FFG  H30   C30  C26  108.49  3.000
 FFG  O42   C30  C26  115.28  3.000
 FFG  C29   C30  C26  103.93  3.000
 FFG  F45   C32  F44  107.62  3.000
 FFG  F45   C32  F43  106.45  3.000
 FFG  F44   C32  F43  107.94  3.000
 FFG  F45   C32  C21  111.54  3.000
 FFG  F44   C32  C21  112.22  3.000
 FFG  F43   C32  C21  110.81  3.000
 FFG  N35   N33  C21  105.86  3.000
 FFG  N37   N34  C22  105.00  3.000
 FFG  N33   N35  C20  111.57  3.000
 FFG  N33   N35  C18  119.12  3.000
 FFG  C20   N35  C18  129.29  3.000
 FFG  HN36  N36  C24  123.57  3.000
 FFG  HN36  N36  C22  127.49  3.000
 FFG  C24   N36  C22  108.81  3.000
 FFG  HN37  N37  N34  120.26  3.000
 FFG  HN37  N37  C24  126.10  3.000
 FFG  N34   N37  C24  113.64  3.000
 FFG  C27   N38  C23  122.66  3.000
 FFG  C27   N38  C19  117.43  3.000
 FFG  C23   N38  C19  119.26  3.000
 FFG  C31   N39  C29  117.22  3.000
 FFG  C31   N39  C28  118.85  3.000
 FFG  C29   N39  C28  110.03  3.000
 FFG  HO42  O42  C30  108.22  3.000
 FFG  H31A  C31  H31  105.51  3.000
 FFG  H31A  C31  N39  112.92  3.000
 FFG  H31   C31  N39  107.88  3.000
 FFG  H31A  C31  C17  108.57  3.000
 FFG  H31   C31  C17  109.09  3.000
 FFG  N39   C31  C17  112.57  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
 FFG  CONST_01  C19   C10  C5   C13     0.00   0.0  0
 FFG  CONST_02  C19   C11  C6   C13     0.00   0.0  0
 FFG  CONST_03  C8    C17  C14  C13   180.00   0.0  0
 FFG  CONST_04  C1    C4   C14  C13   180.00   0.0  0
 FFG  CONST_05  C7    C15  C12  C18     0.00   0.0  0
 FFG  CONST_06  C7    C3   C9   C18     0.00   0.0  0
 FFG  CONST_07  C16   C20  N35  C18   180.00   0.0  0
 FFG  CONST_08  C21   N33  N35  C18   180.00   0.0  0
 FFG  CONST_09  C1    C2   C8   C17     0.00   0.0  0
 FFG  CONST_12  C1    C4   C14  C17     0.00   0.0  0
 FFG  CONST_13  N33   N35  C20  C16     0.00   0.0  0
 FFG  CONST_14  N35   N33  C21  C16     0.00   0.0  0
 FFG  CONST_15  C9    C18  C12  C15     0.00   0.0  0
 FFG  CONST_16  N35   C18  C12  C15   180.00   0.0  0
 FFG  CONST_17  C9    C3   C7   C15     0.00   0.0  0
 FFG  CONST_18  N33   C21  C16  C20     0.00   0.0  0
 FFG  CONST_21  C21   N33  N35  C20     0.00   0.0  0
 FFG  CONST_22  N35   C20  C16  C21     0.00   0.0  0
 FFG  CONST_23  C5    C10  C19  C11     0.00   0.0  0
 FFG  CONST_24  C5    C13  C6   C11     0.00   0.0  0
 FFG  CONST_25  C14   C13  C6   C11   180.00   0.0  0
 FFG  CONST_26  C3    C9   C18  C12     0.00   0.0  0
 FFG  CONST_28  C3    C7   C15  C12     0.00   0.0  0
 FFG  CONST_29  C14   C4   C1   C2      0.00   0.0  0
 FFG  CONST_30  C14   C17  C8   C2      0.00   0.0  0
 FFG  CONST_31  N35   C18  C9   C3    180.00   0.0  0
 FFG  CONST_32  C8    C2   C1   C4      0.00   0.0  0
 FFG  CONST_35  C8    C17  C14  C4      0.00   0.0  0
 FFG  CONST_36  C10   C5   C13  C6      0.00   0.0  0
 FFG  CONST_37  C10   C19  C11  C6      0.00   0.0  0
 FFG  CONST_39  C14   C13  C5   C10   180.00   0.0  0
 FFG  CONST_40  C22   C15  C12  C18   180.00   0.0  0
 FFG  CONST_41  C23   C20  N35  C18     0.00   0.0  0
 FFG  CONST_42  C3    C7   C15  C22   180.00   0.0  0
 FFG  CONST_43  N38   C19  C10  C5    180.00   0.0  0
 FFG  CONST_44  N38   C19  C11  C6    180.00   0.0  0
 FFG  CONST_45  N37   N34  C22  C15   180.00   0.0  0
 FFG  CONST_46  C24   N36  C22  C15   180.00   0.0  0
 FFG  CONST_47  C20   C23  N38  C19   180.00   0.0  0
 FFG  CONST_48  C27   N38  C23  C20     0.00   0.0  0
 FFG  CONST_49  C24   N37  N34  C22     0.00   0.0  0
 FFG  CONST_50  N37   C24  N36  C22     0.00   0.0  0
 FFG  CONST_51  N34   C22  N36  C24     0.00   0.0  0
 FFG  CONST_52  N36   C24  N37  N34     0.00   0.0  0
 FFG  CONST_53  N37   N34  C22  N36     0.00   0.0  0
 FFG  CONST_54  C31   C17  C14  C13     0.00   0.0  0
 FFG  CONST_55  C32   C21  C16  C20   180.00   0.0  0
 FFG  CONST_56  C31   C17  C8   C2    180.00   0.0  0
 FFG  CONST_57  C31   C17  C14  C4    180.00   0.0  0
 FFG  CONST_58  C32   C21  C16  C25     0.00   0.0  0
 FFG  CONST_59  N35   N33  C21  C32   180.00   0.0  0
 FFG  CONST_60  O40   C23  N38  C19     0.00   0.0  0
 FFG  CONST_61  O41   C24  N36  C22   180.00   0.0  0
 FFG  CONST_62  O40   C23  N38  C27   180.00   0.0  0
 FFG  CONST_63  O41   C24  N37  N34   180.00   0.0  0
 FFG  CONST_64  H10   C10  C5   C13   180.00   0.0  0
 FFG  CONST_65  H11   C11  C6   C13   180.00   0.0  0
 FFG  CONST_66  H4    C4   C14  C13     0.00   0.0  0
 FFG  CONST_67  H3    C3   C9   C18   180.00   0.0  0
 FFG  CONST_68  H2    C2   C8   C17   180.00   0.0  0
 FFG  CONST_69  H6    C6   C11  C19   180.00   0.0  0
 FFG  CONST_70  H5    C5   C10  C19   180.00   0.0  0
 FFG  CONST_71  H12   C12  C15  C22     0.00   0.0  0
 FFG  CONST_72  H7    C7   C15  C22     0.00   0.0  0
 FFG  CONST_73  H9    C9   C18  C12   180.00   0.0  0
 FFG  CONST_74  H8    C8   C2   C1    180.00   0.0  0
 FFG  CONST_75  H1    C1   C2   C8    180.00   0.0  0
 FFG  CONST_76  HN36  N36  C22  C15     0.00   0.0  0
 FFG  CONST_77  HN37  N37  N34  C22   180.00   0.0  0
 FFG  Var_01    N38   C23  C20  C16    15.73  30.0  1
 FFG  Var_02    N38   C27  C25  C16    49.19  30.0  1
 FFG  Var_03    C25   C27  N38  C19   143.10  30.0  1
 FFG  Var_04    C27   C25  C16  C20   -25.97  30.0  1
 FFG  Var_05    C11   C19  N38  C23  -103.05  30.0  1
 FFG  Var_06    N34   C22  C15  C12   -15.16  30.0  2
 FFG  Var_07    C29   N39  C28  C26   -36.15  30.0  1
 FFG  Var_08    C30   C29  N39  C28    16.02  30.0  1
 FFG  Var_09    N39   C28  C26  C30    40.98  30.0  1
 FFG  Var_10    C28   N39  C31  C17   -63.36  30.0  3
 FFG  Var_11    N39   C31  C17  C8    134.94  30.0  2
 FFG  Var_12    F43   C32  C21  C16    51.72  30.0  2

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
 FFG  chir_01  C30  C26  C29  O42  positiv

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
 FFG  plan-1  C15   0.020
 FFG  plan-1  C22   0.020
 FFG  plan-1  C24   0.020
 FFG  plan-1  N34   0.020
 FFG  plan-1  N36   0.020
 FFG  plan-1  N37   0.020
 FFG  plan-1  O41   0.020
 FFG  plan-1  HN36  0.020
 FFG  plan-1  HN37  0.020
 FFG  plan-2  C19   0.020
 FFG  plan-2  C20   0.020
 FFG  plan-2  C23   0.020
 FFG  plan-2  C27   0.020
 FFG  plan-2  N38   0.020
 FFG  plan-2  O40   0.020
 FFG  plan-3  C18   0.020
 FFG  plan-3  C16   0.020
 FFG  plan-3  C20   0.020
 FFG  plan-3  C21   0.020
 FFG  plan-3  C23   0.020
 FFG  plan-3  C25   0.020
 FFG  plan-3  C32   0.020
 FFG  plan-3  N33   0.020
 FFG  plan-3  N35   0.020
 FFG  plan-4  C13   0.020
 FFG  plan-4  C19   0.020
 FFG  plan-4  C11   0.020
 FFG  plan-4  C5    0.020
 FFG  plan-4  C6    0.020
 FFG  plan-4  C10   0.020
 FFG  plan-4  C14   0.020
 FFG  plan-4  N38   0.020
 FFG  plan-4  H11   0.020
 FFG  plan-4  H5    0.020
 FFG  plan-4  H6    0.020
 FFG  plan-4  H10   0.020
 FFG  plan-5  C18   0.020
 FFG  plan-5  C15   0.020
 FFG  plan-5  C22   0.020
 FFG  plan-5  C12   0.020
 FFG  plan-5  C3    0.020
 FFG  plan-5  C7    0.020
 FFG  plan-5  C9    0.020
 FFG  plan-5  N35   0.020
 FFG  plan-5  H12   0.020
 FFG  plan-5  H3    0.020
 FFG  plan-5  H7    0.020
 FFG  plan-5  H9    0.020
 FFG  plan-6  C13   0.020
 FFG  plan-6  C17   0.020
 FFG  plan-6  C1    0.020
 FFG  plan-6  C2    0.020
 FFG  plan-6  C4    0.020
 FFG  plan-6  C8    0.020
 FFG  plan-6  C14   0.020
 FFG  plan-6  H1    0.020
 FFG  plan-6  H2    0.020
 FFG  plan-6  H4    0.020
 FFG  plan-6  H8    0.020
 FFG  plan-6  C31   0.020

