# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 18:26:20 2021
#   Inital geometry file: a 171 line input string
#   Ligand name: 2-[[4-[6-[(4-cyano-2-fluoranyl-phenyl)methoxy]pyridin-2-yl]-3,6-dihydro-2~{H}-pyridin-1-yl]methyl]-3-[[(2~{S})-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccc2nc(CN3CCC(=CC3)c4cccc(OCc5ccc(cc5F)C#N)n4)n(C[C@@H]6CCO6)c2n1
#
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
 FFR  FFR  '2-[[4-[6-[(4-cyano-2-fluoranyl-phenyl)methoxy]pyridin-2-yl]-3,6-dihydro-2~{H}-pyridin-1-yl]methyl]-3-[[(2~{S})-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid'  ligand  68  41  .  2022-03-18  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_FFR
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
 FFR  N1   N  N     0  -0.422  104.2193  130.4970  82.7787
 FFR  C15  C  C1    0  -0.298   99.2872  136.0997  83.4316
 FFR  C17  C  CH2   0  -0.516   98.8172  133.8162  82.6435
 FFR  C21  C  CR6   0   0.536   96.8361  137.7782  80.6520
 FFR  C24  C  CR6   0  -0.114   98.8227  139.7635  81.7137
 FFR  C26  C  CR16  0  -0.244  100.8643  139.6567  83.0174
 FFR  C28  C  CR6   0   0.014  101.6096  139.6172  81.8415
 FFR  C1   C  CSP   0   0.067  103.0309  139.5093  81.9039
 FFR  C02  C  C     0   0.506  105.3791  128.5835  81.9837
 FFR  N2   N  NS    0  -0.251  104.1778  139.4144  81.9595
 FFR  O03  O  OH1   0  -0.591  105.6321  127.3087  82.2435
 FFR  C04  C  CR6   0   0.068  104.4952  129.2145  83.0069
 FFR  C06  C  CR56  0   0.454  103.4482  131.0599  83.6748
 FFR  C07  C  CR56  0   0.127  102.8975  130.4553  84.8198
 FFR  C08  C  CR16  0  -0.223  103.1919  129.1196  85.0414
 FFR  C09  C  CR16  0  -0.299  104.0102  128.4989  84.1089
 FFR  N10  N  N     0  -0.467  102.1390  131.3634  85.5016
 FFR  C11  C  CR5   0   0.464  102.2245  132.4716  84.8104
 FFR  C12  C  CH2   0  -0.392  101.5392  133.7368  85.2073
 FFR  N13  N  NT    0  -0.427  100.6711  134.2370  84.1655
 FFR  C14  C  CH2   0  -0.291  100.2792  135.6054  84.4252
 FFR  C16  C  C     0   0.076   98.6300  135.3059  82.5821
 FFR  C18  C  CH2   0  -0.296   99.5097  133.3993  83.9305
 FFR  C19  C  CR6   0   0.242   97.7431  135.8795  81.5530
 FFR  N20  N  N     0  -0.490   97.5616  137.2078  81.5762
 FFR  C23  C  CH2   0  -0.223   97.3196  139.8533  81.6886
 FFR  C25  C  CR16  0  -0.279   99.4857  139.7251  82.9367
 FFR  C29  C  CR16  0  -0.395  100.9793  139.6747  80.6007
 FFR  C30  C  CR6   0   0.559   99.6043  139.7619  80.5671
 FFR  C31  C  CR16  0  -0.409   96.1957  137.0786  79.6213
 FFR  C32  C  CR16  0  -0.139   96.3654  135.7129  79.6037
 FFR  C33  C  CR16  0  -0.372   97.1505  135.0928  80.5750
 FFR  N34  N  NR5   0  -0.534  103.0014  132.3555  83.6926
 FFR  C35  C  CH2   0  -0.371  103.3486  133.3585  82.7047
 FFR  C36  C  C     0   0.088  104.7702  133.8621  82.8899
 FFR  C37  C  C     0  -0.574  105.0357  134.9103  83.9762
 FFR  C38  C  C     0  -0.146  105.4660  135.7984  82.8071
 FFR  O39  O  O     0  -0.519  105.1120  134.7856  81.8507
 FFR  F1   F  F     0  -0.300   99.0124  139.8371  79.3692
 FFR  H1   H  H     0   0.278   99.1284  137.1695  83.3990
 FFR  H2   H  HCH2  0   0.245   97.8516  133.3062  82.5895
 FFR  H3   H  HCH2  0   0.248   99.3936  133.4703  81.7795
 FFR  H4   H  HCR6  0   0.286  101.3554  139.6182  83.9797
 FFR  H5   H  HOH1  0   0.490  106.2088  126.9401  81.5581
 FFR  H6   H  HCR6  0   0.279  102.8055  128.5806  85.8962
 FFR  H7   H  HCR6  0   0.281  104.2690  127.4591  84.2419
 FFR  H8   H  HCH2  0   0.279  102.2967  134.4975  85.4180
 FFR  H9   H  HCH2  0   0.255  101.0185  133.5442  86.1561
 FFR  H11  H  HCH2  0   0.246  101.1680  136.2445  84.3855
 FFR  H12  H  HCH2  0   0.224   99.8664  135.7361  85.4424
 FFR  H13  H  HCH2  0   0.211   98.8011  133.4543  84.7728
 FFR  H14  H  HCH2  0   0.254   99.8219  132.3568  83.8497
 FFR  H15  H  HCH2  0   0.280   97.0159  140.8858  81.5096
 FFR  H16  H  HCH2  0   0.256   96.9369  139.5606  82.6697
 FFR  H17  H  HCR6  0   0.291   98.9015  139.7330  83.8485
 FFR  H18  H  HCR6  0   0.302  101.5492  139.6552  79.6814
 FFR  H19  H  HCR6  0   0.274   95.6044  137.5951  78.8779
 FFR  H20  H  HCR6  0   0.274   95.8954  135.1203  78.8298
 FFR  H21  H  HCR6  0   0.269   97.2986  134.0229  80.5482
 FFR  H22  H  HCH2  0   0.287  102.6202  134.1660  82.7666
 FFR  H23  H  HCH2  0   0.280  103.2534  132.9051  81.7157
 FFR  H24  H  H     0   0.237  105.4637  133.0141  82.9163
 FFR  H25  H  H     0   0.250  104.1529  135.2609  84.5100
 FFR  H26  H  H     0   0.266  105.8094  134.6617  84.6990
 FFR  H27  H  H     0   0.222  106.5322  136.0377  82.7787
 FFR  H28  H  H     0   0.225  104.8964  136.7202  82.6653
 FFR  O22  O  O2    0  -0.479   96.6874  139.1115  80.6638
 FFR  O01  O  O     0  -0.430  105.8156  129.1709  81.0274

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
 FFR  F1   C30  single    1.338  0.020  1.338
 FFR  C32  C31  aromatic  1.376  0.020  1.376
 FFR  C32  C33  aromatic  1.394  0.020  1.394
 FFR  C31  C21  aromatic  1.401  0.020  1.401
 FFR  C29  C30  aromatic  1.378  0.020  1.378
 FFR  C29  C28  aromatic  1.393  0.020  1.393
 FFR  C30  C24  aromatic  1.388  0.020  1.388
 FFR  C33  C19  aromatic  1.388  0.020  1.388
 FFR  O01  C02  double    1.204  0.020  1.204
 FFR  C21  O22  single    1.342  0.020  1.342
 FFR  C21  N20  aromatic  1.306  0.020  1.306
 FFR  O22  C23  single    1.414  0.020  1.414
 FFR  N2   C1   triple    1.152  0.020  1.152
 FFR  C1   C28  single    1.427  0.020  1.427
 FFR  C28  C26  aromatic  1.393  0.020  1.393
 FFR  C19  N20  aromatic  1.341  0.020  1.341
 FFR  C19  C16  single    1.475  0.020  1.475
 FFR  C24  C23  single    1.506  0.020  1.506
 FFR  C24  C25  aromatic  1.392  0.020  1.392
 FFR  C02  O03  single    1.325  0.020  1.325
 FFR  C02  C04  single    1.492  0.020  1.492
 FFR  C26  C25  aromatic  1.383  0.020  1.383
 FFR  C16  C17  single    1.503  0.020  1.503
 FFR  C16  C15  double    1.335  0.020  1.335
 FFR  O39  C36  single    1.432  0.020  1.432
 FFR  O39  C38  single    1.437  0.020  1.437
 FFR  N1   C04  aromatic  1.332  0.020  1.332
 FFR  N1   C06  aromatic  1.309  0.020  1.309
 FFR  C04  C09  aromatic  1.401  0.020  1.401
 FFR  C17  C18  single    1.520  0.020  1.520
 FFR  C15  C14  single    1.489  0.020  1.489
 FFR  C35  C36  single    1.519  0.020  1.519
 FFR  C35  N34  single    1.450  0.020  1.450
 FFR  C36  C37  single    1.533  0.020  1.533
 FFR  C06  N34  aromatic  1.371  0.020  1.371
 FFR  C06  C07  aromatic  1.407  0.020  1.407
 FFR  C09  C08  aromatic  1.387  0.020  1.387
 FFR  N34  C11  aromatic  1.366  0.020  1.366
 FFR  C38  C37  single    1.530  0.020  1.530
 FFR  C14  N13  single    1.447  0.020  1.447
 FFR  N13  C18  single    1.451  0.020  1.451
 FFR  N13  C12  single    1.445  0.020  1.445
 FFR  C07  C08  aromatic  1.386  0.020  1.386
 FFR  C07  N10  aromatic  1.366  0.020  1.366
 FFR  C11  C12  single    1.493  0.020  1.493
 FFR  C11  N10  aromatic  1.309  0.020  1.309
 FFR  C15  H1   single    0.930  0.020  1.080
 FFR  C17  H2   single    0.970  0.020  1.090
 FFR  C17  H3   single    0.970  0.020  1.090
 FFR  C26  H4   single    0.930  0.020  1.080
 FFR  O03  H5   single    0.850  0.020  0.980
 FFR  C08  H6   single    0.930  0.020  1.080
 FFR  C09  H7   single    0.930  0.020  1.080
 FFR  C12  H8   single    0.970  0.020  1.090
 FFR  C12  H9   single    0.970  0.020  1.090
 FFR  C14  H11  single    0.970  0.020  1.090
 FFR  C14  H12  single    0.970  0.020  1.090
 FFR  C18  H13  single    0.970  0.020  1.090
 FFR  C18  H14  single    0.970  0.020  1.090
 FFR  C23  H15  single    0.970  0.020  1.090
 FFR  C23  H16  single    0.970  0.020  1.090
 FFR  C25  H17  single    0.930  0.020  1.080
 FFR  C29  H18  single    0.930  0.020  1.080
 FFR  C31  H19  single    0.930  0.020  1.080
 FFR  C32  H20  single    0.930  0.020  1.080
 FFR  C33  H21  single    0.930  0.020  1.080
 FFR  C35  H22  single    0.970  0.020  1.090
 FFR  C35  H23  single    0.970  0.020  1.090
 FFR  C36  H24  single    0.970  0.020  1.090
 FFR  C37  H25  single    0.970  0.020  1.090
 FFR  C37  H26  single    0.970  0.020  1.090
 FFR  C38  H27  single    0.970  0.020  1.090
 FFR  C38  H28  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
 FFR  C06  N1   C04  114.76  3.000
 FFR  H1   C15  C16  119.76  3.000
 FFR  H1   C15  C14  116.50  3.000
 FFR  C16  C15  C14  123.72  3.000
 FFR  H3   C17  H2   106.18  3.000
 FFR  H3   C17  C18  109.98  3.000
 FFR  H2   C17  C18  108.44  3.000
 FFR  H3   C17  C16  110.27  3.000
 FFR  H2   C17  C16  110.51  3.000
 FFR  C18  C17  C16  111.31  3.000
 FFR  C31  C21  O22  116.88  3.000
 FFR  O22  C21  N20  119.30  3.000
 FFR  C31  C21  N20  123.81  3.000
 FFR  C30  C24  C25  117.24  3.000
 FFR  C25  C24  C23  119.46  3.000
 FFR  C30  C24  C23  123.26  3.000
 FFR  H4   C26  C25  120.44  3.000
 FFR  H4   C26  C28  120.49  3.000
 FFR  C25  C26  C28  119.06  3.000
 FFR  C29  C28  C1   119.53  3.000
 FFR  C1   C28  C26  119.89  3.000
 FFR  C29  C28  C26  120.58  3.000
 FFR  N2   C1   C28  180.00  3.000
 FFR  C04  C02  O03  112.67  3.000
 FFR  C04  C02  O01  123.57  3.000
 FFR  O03  C02  O01  123.75  3.000
 FFR  H5   O03  C02  109.94  3.000
 FFR  C09  C04  C02  121.91  3.000
 FFR  C09  C04  N1   123.72  3.000
 FFR  C02  C04  N1   114.37  3.000
 FFR  N34  C06  C07  105.55  3.000
 FFR  C07  C06  N1   127.06  3.000
 FFR  N34  C06  N1   127.39  3.000
 FFR  N10  C07  C08  132.78  3.000
 FFR  N10  C07  C06  109.75  3.000
 FFR  C08  C07  C06  117.47  3.000
 FFR  H6   C08  C09  121.25  3.000
 FFR  H6   C08  C07  122.06  3.000
 FFR  C09  C08  C07  116.69  3.000
 FFR  H7   C09  C08  119.31  3.000
 FFR  H7   C09  C04  120.39  3.000
 FFR  C08  C09  C04  120.30  3.000
 FFR  C11  N10  C07  105.25  3.000
 FFR  N34  C11  C12  123.41  3.000
 FFR  C12  C11  N10  123.18  3.000
 FFR  N34  C11  N10  113.41  3.000
 FFR  H9   C12  H8   106.47  3.000
 FFR  H9   C12  N13  113.47  3.000
 FFR  H8   C12  N13  108.30  3.000
 FFR  H9   C12  C11  107.37  3.000
 FFR  H8   C12  C11  108.83  3.000
 FFR  N13  C12  C11  112.17  3.000
 FFR  C18  N13  C14  110.99  3.000
 FFR  C18  N13  C12  113.43  3.000
 FFR  C14  N13  C12  111.14  3.000
 FFR  H12  C14  H11  105.50  3.000
 FFR  H12  C14  N13  112.21  3.000
 FFR  H11  C14  N13  109.00  3.000
 FFR  H12  C14  C15  109.04  3.000
 FFR  H11  C14  C15  108.83  3.000
 FFR  N13  C14  C15  112.01  3.000
 FFR  C19  C16  C17  119.28  3.000
 FFR  C17  C16  C15  120.13  3.000
 FFR  C19  C16  C15  120.57  3.000
 FFR  H14  C18  H13  106.75  3.000
 FFR  H14  C18  N13  109.54  3.000
 FFR  H13  C18  N13  111.22  3.000
 FFR  H14  C18  C17  109.25  3.000
 FFR  H13  C18  C17  109.91  3.000
 FFR  N13  C18  C17  110.09  3.000
 FFR  C33  C19  N20  121.06  3.000
 FFR  N20  C19  C16  117.04  3.000
 FFR  C33  C19  C16  121.87  3.000
 FFR  C19  N20  C21  119.71  3.000
 FFR  H16  C23  H15  107.65  3.000
 FFR  H16  C23  O22  110.70  3.000
 FFR  H15  C23  O22  104.65  3.000
 FFR  H16  C23  C24  108.58  3.000
 FFR  H15  C23  C24  109.70  3.000
 FFR  O22  C23  C24  115.27  3.000
 FFR  H17  C25  C26  119.28  3.000
 FFR  H17  C25  C24  118.86  3.000
 FFR  C26  C25  C24  121.85  3.000
 FFR  H18  C29  C30  120.40  3.000
 FFR  H18  C29  C28  121.19  3.000
 FFR  C30  C29  C28  118.41  3.000
 FFR  F1   C30  C29  117.82  3.000
 FFR  C29  C30  C24  122.81  3.000
 FFR  F1   C30  C24  119.37  3.000
 FFR  H19  C31  C32  122.18  3.000
 FFR  H19  C31  C21  121.16  3.000
 FFR  C32  C31  C21  116.66  3.000
 FFR  H20  C32  C33  119.95  3.000
 FFR  H20  C32  C31  119.94  3.000
 FFR  C33  C32  C31  120.11  3.000
 FFR  H21  C33  C32  120.01  3.000
 FFR  H21  C33  C19  121.35  3.000
 FFR  C32  C33  C19  118.63  3.000
 FFR  C35  N34  C11  129.41  3.000
 FFR  C11  N34  C06  106.04  3.000
 FFR  C35  N34  C06  124.54  3.000
 FFR  H23  C35  H22  107.52  3.000
 FFR  H23  C35  C36  109.24  3.000
 FFR  H22  C35  C36  111.91  3.000
 FFR  H23  C35  N34  108.00  3.000
 FFR  H22  C35  N34  108.30  3.000
 FFR  C36  C35  N34  111.73  3.000
 FFR  H24  C36  O39  111.45  3.000
 FFR  H24  C36  C37  113.74  3.000
 FFR  O39  C36  C37   91.83  3.000
 FFR  H24  C36  C35  109.79  3.000
 FFR  C37  C36  C35  118.36  3.000
 FFR  O39  C36  C35  110.40  3.000
 FFR  H26  C37  H25  108.92  3.000
 FFR  H26  C37  C38  116.13  3.000
 FFR  H25  C37  C38  114.55  3.000
 FFR  H26  C37  C36  115.97  3.000
 FFR  H25  C37  C36  115.28  3.000
 FFR  C38  C37  C36   84.50  3.000
 FFR  H28  C38  H27  108.69  3.000
 FFR  H28  C38  O39  112.31  3.000
 FFR  H27  C38  O39  112.16  3.000
 FFR  H28  C38  C37  116.24  3.000
 FFR  H27  C38  C37  114.91  3.000
 FFR  O39  C38  C37   91.72  3.000
 FFR  C38  O39  C36   91.74  3.000
 FFR  C23  O22  C21  118.56  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
 FFR  CONST_01  C08  C09  C04  N1      0.00   0.0  0
 FFR  CONST_02  C11  N34  C06  N1    180.00   0.0  0
 FFR  CONST_03  C08  C07  C06  N1      0.00   0.0  0
 FFR  CONST_04  N10  C07  C06  N1    180.00   0.0  0
 FFR  CONST_05  C33  C32  C31  C21     0.00   0.0  0
 FFR  CONST_06  C33  C19  N20  C21     0.00   0.0  0
 FFR  CONST_07  C28  C29  C30  C24     0.00   0.0  0
 FFR  CONST_08  C28  C26  C25  C24     0.00   0.0  0
 FFR  CONST_09  C30  C29  C28  C26     0.00   0.0  0
 FFR  CONST_10  C30  C24  C25  C26     0.00   0.0  0
 FFR  CONST_11  N34  C06  N1   C04   180.00   0.0  0
 FFR  CONST_12  C07  C06  N1   C04     0.00   0.0  0
 FFR  CONST_13  C07  C08  C09  C04     0.00   0.0  0
 FFR  CONST_14  C09  C04  N1   C06     0.00   0.0  0
 FFR  CONST_15  N10  C11  N34  C06     0.00   0.0  0
 FFR  CONST_16  C09  C08  C07  C06     0.00   0.0  0
 FFR  CONST_17  C11  N10  C07  C06     0.00   0.0  0
 FFR  CONST_18  C11  N34  C06  C07     0.00   0.0  0
 FFR  CONST_19  N34  C11  N10  C07     0.00   0.0  0
 FFR  CONST_20  N34  C06  C07  C08   180.00   0.0  0
 FFR  CONST_21  C11  N10  C07  C08   180.00   0.0  0
 FFR  CONST_22  N10  C07  C08  C09   180.00   0.0  0
 FFR  CONST_23  N34  C06  C07  N10     0.00   0.0  0
 FFR  CONST_24  C31  C32  C33  C19     0.00   0.0  0
 FFR  CONST_25  C31  C21  N20  C19     0.00   0.0  0
 FFR  CONST_26  C32  C31  C21  N20     0.00   0.0  0
 FFR  CONST_27  C32  C33  C19  N20     0.00   0.0  0
 FFR  CONST_28  C29  C30  C24  C25     0.00   0.0  0
 FFR  CONST_29  C29  C28  C26  C25     0.00   0.0  0
 FFR  CONST_30  C16  C19  N20  C21   180.00   0.0  0
 FFR  CONST_31  C32  C33  C19  C16   180.00   0.0  0
 FFR  CONST_32  C35  N34  C06  N1      0.00   0.0  0
 FFR  CONST_33  C23  C24  C25  C26   180.00   0.0  0
 FFR  CONST_34  F1   C30  C29  C28   180.00   0.0  0
 FFR  CONST_35  C30  C29  C28  C1    180.00   0.0  0
 FFR  CONST_36  C25  C26  C28  C1    180.00   0.0  0
 FFR  CONST_37  C06  N1   C04  C02   180.00   0.0  0
 FFR  CONST_38  C08  C09  C04  C02   180.00   0.0  0
 FFR  CONST_39  C12  C11  N34  C06   180.00   0.0  0
 FFR  CONST_40  C35  N34  C06  C07   180.00   0.0  0
 FFR  CONST_41  C12  C11  N10  C07   180.00   0.0  0
 FFR  CONST_42  C35  N34  C11  N10   180.00   0.0  0
 FFR  CONST_43  O22  C21  N20  C19   180.00   0.0  0
 FFR  CONST_44  C32  C31  C21  O22   180.00   0.0  0
 FFR  CONST_45  C29  C30  C24  C23   180.00   0.0  0
 FFR  CONST_46  F1   C30  C24  C25   180.00   0.0  0
 FFR  CONST_47  H7   C09  C04  N1    180.00   0.0  0
 FFR  CONST_48  H20  C32  C31  C21   180.00   0.0  0
 FFR  CONST_49  H18  C29  C30  C24   180.00   0.0  0
 FFR  CONST_50  H4   C26  C25  C24   180.00   0.0  0
 FFR  CONST_51  H17  C25  C26  C28   180.00   0.0  0
 FFR  CONST_52  H6   C08  C09  C04   180.00   0.0  0
 FFR  CONST_53  H21  C33  C19  C16     0.00   0.0  0
 FFR  CONST_54  H19  C31  C21  N20   180.00   0.0  0
 FFR  CONST_55  H5   O03  C02  C04   180.00   0.0  0
 FFR  Var_01    C33  C19  C16  C15   173.58  30.0  2
 FFR  Var_02    C18  C17  C16  C15    13.90  30.0  1
 FFR  Var_03    C18  N13  C14  C15   -47.57  30.0  1
 FFR  Var_04    C14  C15  C16  C17     3.33  30.0  1
 FFR  Var_05    C14  N13  C18  C17    66.19  30.0  1
 FFR  Var_06    C16  C15  C14  N13    13.11  30.0  1
 FFR  Var_07    C16  C17  C18  N13   -47.53  30.0  1
 FFR  Var_08    C37  C38  O39  C36    -3.53  30.0  1
 FFR  Var_09    C36  C35  N34  C06   -74.84  30.0  2
 FFR  Var_10    N13  C12  C11  N10  -123.51  30.0  2
 FFR  Var_11    O01  C02  C04  N1      0.08  30.0  2
 FFR  Var_12    C24  C23  O22  C21    61.92  30.0  3
 FFR  Var_13    C30  C24  C23  O22    39.70  30.0  2
 FFR  Var_14    C31  C21  O22  C23  -179.97  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
 FFR  chir_01  C36  O39  C35  C37  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
 FFR  plan-1  C02  0.020
 FFR  plan-1  O03  0.020
 FFR  plan-1  C04  0.020
 FFR  plan-1  H5   0.020
 FFR  plan-1  O01  0.020
 FFR  plan-2  C24  0.020
 FFR  plan-2  C26  0.020
 FFR  plan-2  C28  0.020
 FFR  plan-2  C1   0.020
 FFR  plan-2  N2   0.020
 FFR  plan-2  C23  0.020
 FFR  plan-2  C25  0.020
 FFR  plan-2  C29  0.020
 FFR  plan-2  C30  0.020
 FFR  plan-2  F1   0.020
 FFR  plan-2  H4   0.020
 FFR  plan-2  H17  0.020
 FFR  plan-2  H18  0.020
 FFR  plan-3  C21  0.020
 FFR  plan-3  C16  0.020
 FFR  plan-3  C19  0.020
 FFR  plan-3  N20  0.020
 FFR  plan-3  C31  0.020
 FFR  plan-3  C32  0.020
 FFR  plan-3  C33  0.020
 FFR  plan-3  H19  0.020
 FFR  plan-3  H20  0.020
 FFR  plan-3  H21  0.020
 FFR  plan-3  O22  0.020
 FFR  plan-4  N1   0.020
 FFR  plan-4  C02  0.020
 FFR  plan-4  C04  0.020
 FFR  plan-4  C06  0.020
 FFR  plan-4  C07  0.020
 FFR  plan-4  C08  0.020
 FFR  plan-4  C09  0.020
 FFR  plan-4  N10  0.020
 FFR  plan-4  C11  0.020
 FFR  plan-4  C12  0.020
 FFR  plan-4  N34  0.020
 FFR  plan-4  C35  0.020
 FFR  plan-4  H6   0.020
 FFR  plan-4  H7   0.020

