# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 11 20:06:37 2022
#   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  67  41  .  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_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  -0.437  104.2436  130.8031  82.5853
 FFR  C15  C  C1     0  -0.298   99.1783  136.0596  83.6181
 FFR  C17  C  CH2    0  -0.519   98.6375  133.7768  82.8667
 FFR  C21  C  CR6    0   0.535   96.8855  137.7634  80.7212
 FFR  C24  C  CR6    0  -0.119   99.1481  139.5882  81.4607
 FFR  C26  C  CR16   0  -0.240  101.2691  139.3494  82.6120
 FFR  C28  C  CR6    0   0.013  101.9124  139.1792  81.3884
 FFR  C1   C  CSP    0   0.065  103.3209  138.9515  81.3491
 FFR  C02  C  C      0   0.377  105.4358  128.9419  81.5152
 FFR  N2   N  NS     0  -0.247  104.4577  138.7659  81.3233
 FFR  O03  O  OC    -1  -0.583  105.6551  127.7156  81.5649
 FFR  C04  C  CR6    0   0.016  104.5221  129.4998  82.6133
 FFR  C06  C  CR6    0   0.440  103.4464  131.2285  83.5407
 FFR  C07  C  CR6    0   0.101  102.8697  130.4691  84.5684
 FFR  C08  C  CR16   0  -0.228  103.1682  129.1138  84.5969
 FFR  C09  C  CR16   0  -0.327  104.0060  128.6428  83.5996
 FFR  N10  N  N      0  -0.472  102.0810  131.2680  85.3543
 FFR  C11  C  C      0   0.460  102.1748  132.4623  84.8308
 FFR  C12  C  CH2    0  -0.401  101.4370  133.6552  85.3439
 FFR  N13  N  NT     0  -0.431  100.5321  134.1805  84.3438
 FFR  C14  C  CH2    0  -0.295  100.1589  135.5504  84.6166
 FFR  C16  C  C      0   0.078   98.4975  135.2709  82.7818
 FFR  C18  C  CH2    0  -0.291   99.3591  133.3538  84.1365
 FFR  C19  C  CR6    0   0.245   97.6311  135.8519  81.7392
 FFR  N20  N  N      0  -0.493   97.5911  137.1900  81.6592
 FFR  C23  C  CH2    0  -0.223   97.6660  139.8460  81.5371
 FFR  C25  C  CR16   0  -0.271   99.9005  139.5473  82.6308
 FFR  C29  C  CR16   0  -0.393  101.1915  139.2255  80.1975
 FFR  C30  C  CR6    0   0.557   99.8313  139.4405  80.2613
 FFR  C31  C  CR16   0  -0.408   96.1280  137.0601  79.7765
 FFR  C32  C  CR16   0  -0.137   96.1538  135.6870  79.8634
 FFR  C33  C  CR16   0  -0.370   96.9138  135.0621  80.8512
 FFR  N34  N  N      0  -0.532  102.9890  132.5088  83.7330
 FFR  C35  C  CH2    0  -0.366  103.3374  133.6496  82.9132
 FFR  C36  C  CH1    0   0.079  104.7669  134.1088  83.1533
 FFR  C37  C  CH2    0  -0.573  105.0575  134.8310  84.4729
 FFR  C38  C  CH2    0  -0.142  105.2694  136.0583  83.5848
 FFR  O39  O  O2     0  -0.515  105.0397  135.2916  82.3923
 FFR  F1   F  F      0  -0.299   99.1537  139.5023  79.1087
 FFR  H1   H  H      0   0.268   99.0493  137.1332  83.5703
 FFR  H2   H  HCH2   0   0.244   97.6549  133.2981  82.8543
 FFR  H3   H  HCH2   0   0.248   99.1718  133.4009  81.9884
 FFR  H4   H  HCR6   0   0.284  101.8296  139.3146  83.5358
 FFR  H6   H  HCR6   0   0.259  102.7653  128.4553  85.3563
 FFR  H7   H  HCR6   0   0.253  104.2729  127.5970  83.5671
 FFR  H8   H  HCH2   0   0.279  102.1495  134.4417  85.6059
 FFR  H9   H  HCH2   0   0.250  100.9342  133.3631  86.2765
 FFR  H11  H  HCH2   0   0.252  101.0574  136.1759  84.5820
 FFR  H12  H  HCH2   0   0.222   99.7434  135.6811  85.6329
 FFR  H13  H  HCH2   0   0.208   98.6739  133.4142  84.9978
 FFR  H14  H  HCH2   0   0.252   99.6606  132.3088  84.0490
 FFR  H15  H  HCH2   0   0.278   97.4627  140.8889  81.2884
 FFR  H16  H  HCH2   0   0.257   97.3338  139.6828  82.5656
 FFR  H17  H  HCR6   0   0.288   99.3949  139.6596  83.5818
 FFR  H18  H  HCR6   0   0.301  101.6805  139.1037  79.2398
 FFR  H19  H  HCR6   0   0.272   95.5593  137.5786  79.0169
 FFR  H20  H  HCR6   0   0.272   95.5887  135.0903  79.1592
 FFR  H21  H  HCR6   0   0.267   96.9426  133.9837  80.9072
 FFR  H22  H  HCH2   0   0.286  102.6302  134.4500  83.1240
 FFR  H23  H  HCH2   0   0.272  103.2122  133.3728  81.8639
 FFR  H24  H  HCH1   0   0.235  105.4661  133.3019  82.9110
 FFR  H25  H  HCH2   0   0.259  104.2306  134.8938  85.1784
 FFR  H26  H  HCH2   0   0.261  105.9433  134.4815  84.9992
 FFR  H27  H  HCH2   0   0.220  106.2709  136.4944  83.6101
 FFR  H28  H  HCH2   0   0.217  104.5362  136.8593  83.7104
 FFR  O01  O  O      0  -0.584  105.8664  129.7571  80.6842
 FFR  O22  O  O2     0  -0.476   96.8776  139.1013  80.6298

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  1.400  0.020  1.400
 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  deloc     1.241  0.020  1.241
 FFR  C21  O22  single    1.341  0.020  1.341
 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  deloc     1.247  0.020  1.247
 FFR  C02  C04  single    1.534  0.020  1.534
 FFR  C26  C25  aromatic  1.383  0.020  1.383
 FFR  C16  C17  single    1.503  0.020  1.503
 FFR  C16  C15  double    1.336  0.020  1.336
 FFR  O39  C36  single    1.433  0.020  1.433
 FFR  O39  C38  single    1.436  0.020  1.436
 FFR  N1   C04  aromatic  1.333  0.020  1.333
 FFR  N1   C06  aromatic  1.315  0.020  1.315
 FFR  C04  C09  aromatic  1.405  0.020  1.405
 FFR  C17  C18  single    1.520  0.020  1.520
 FFR  C15  C14  single    1.489  0.020  1.489
 FFR  C35  C36  single    1.521  0.020  1.521
 FFR  C35  N34  single    1.447  0.020  1.447
 FFR  C36  C37  single    1.532  0.020  1.532
 FFR  C06  N34  aromatic  1.373  0.020  1.373
 FFR  C06  C07  aromatic  1.402  0.020  1.402
 FFR  C09  C08  aromatic  1.385  0.020  1.385
 FFR  N34  C11  aromatic  1.368  0.020  1.368
 FFR  C38  C37  single    1.530  0.020  1.530
 FFR  C14  N13  single    1.446  0.020  1.446
 FFR  N13  C18  single    1.450  0.020  1.450
 FFR  N13  C12  single    1.447  0.020  1.447
 FFR  C07  C08  aromatic  1.388  0.020  1.388
 FFR  C07  N10  aromatic  1.370  0.020  1.370
 FFR  C11  C12  single    1.494  0.020  1.494
 FFR  C11  N10  aromatic  1.307  0.020  1.307
 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  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  115.32  3.000
 FFR  H1   C15  C16  119.81  3.000
 FFR  H1   C15  C14  116.57  3.000
 FFR  C16  C15  C14  123.60  3.000
 FFR  H3   C17  H2   106.21  3.000
 FFR  H3   C17  C18  110.05  3.000
 FFR  H2   C17  C18  108.32  3.000
 FFR  H3   C17  C16  109.97  3.000
 FFR  H2   C17  C16  110.55  3.000
 FFR  C18  C17  C16  111.59  3.000
 FFR  C31  C21  O22  116.86  3.000
 FFR  O22  C21  N20  119.35  3.000
 FFR  C31  C21  N20  123.79  3.000
 FFR  C30  C24  C25  117.20  3.000
 FFR  C25  C24  C23  119.62  3.000
 FFR  C30  C24  C23  123.11  3.000
 FFR  H4   C26  C25  120.40  3.000
 FFR  H4   C26  C28  120.48  3.000
 FFR  C25  C26  C28  119.11  3.000
 FFR  C29  C28  C1   119.50  3.000
 FFR  C1   C28  C26  119.96  3.000
 FFR  C29  C28  C26  120.53  3.000
 FFR  N2   C1   C28  180.00  3.000
 FFR  C04  C02  O03  115.73  3.000
 FFR  C04  C02  O01  116.56  3.000
 FFR  O03  C02  O01  127.71  3.000
 FFR  C09  C04  C02  119.98  3.000
 FFR  C09  C04  N1   122.31  3.000
 FFR  C02  C04  N1   117.71  3.000
 FFR  N34  C06  C07  105.39  3.000
 FFR  C07  C06  N1   127.35  3.000
 FFR  N34  C06  N1   127.25  3.000
 FFR  N10  C07  C08  132.94  3.000
 FFR  N10  C07  C06  109.96  3.000
 FFR  C08  C07  C06  117.10  3.000
 FFR  H6   C08  C09  121.55  3.000
 FFR  H6   C08  C07  121.88  3.000
 FFR  C09  C08  C07  116.57  3.000
 FFR  H7   C09  C08  120.04  3.000
 FFR  H7   C09  C04  118.61  3.000
 FFR  C08  C09  C04  121.35  3.000
 FFR  C11  N10  C07  105.17  3.000
 FFR  N34  C11  C12  122.87  3.000
 FFR  C12  C11  N10  123.83  3.000
 FFR  N34  C11  N10  113.28  3.000
 FFR  H9   C12  H8   106.61  3.000
 FFR  H9   C12  N13  113.38  3.000
 FFR  H8   C12  N13  108.18  3.000
 FFR  H9   C12  C11  107.77  3.000
 FFR  H8   C12  C11  109.57  3.000
 FFR  N13  C12  C11  111.18  3.000
 FFR  C18  N13  C14  111.00  3.000
 FFR  C18  N13  C12  113.43  3.000
 FFR  C14  N13  C12  112.02  3.000
 FFR  H12  C14  H11  105.66  3.000
 FFR  H12  C14  N13  112.49  3.000
 FFR  H11  C14  N13  108.86  3.000
 FFR  H12  C14  C15  109.17  3.000
 FFR  H11  C14  C15  108.88  3.000
 FFR  N13  C14  C15  111.56  3.000
 FFR  C19  C16  C17  119.10  3.000
 FFR  C17  C16  C15  120.26  3.000
 FFR  C19  C16  C15  120.62  3.000
 FFR  H14  C18  H13  106.67  3.000
 FFR  H14  C18  N13  109.51  3.000
 FFR  H13  C18  N13  111.10  3.000
 FFR  H14  C18  C17  109.31  3.000
 FFR  H13  C18  C17  110.02  3.000
 FFR  N13  C18  C17  110.16  3.000
 FFR  C33  C19  N20  120.94  3.000
 FFR  N20  C19  C16  116.92  3.000
 FFR  C33  C19  C16  122.11  3.000
 FFR  C19  N20  C21  119.80  3.000
 FFR  H16  C23  H15  107.49  3.000
 FFR  H16  C23  O22  110.83  3.000
 FFR  H15  C23  O22  104.67  3.000
 FFR  H16  C23  C24  108.74  3.000
 FFR  H15  C23  C24  109.59  3.000
 FFR  O22  C23  C24  115.21  3.000
 FFR  H17  C25  C26  119.27  3.000
 FFR  H17  C25  C24  118.87  3.000
 FFR  C26  C25  C24  121.86  3.000
 FFR  H18  C29  C30  120.29  3.000
 FFR  H18  C29  C28  121.27  3.000
 FFR  C30  C29  C28  118.44  3.000
 FFR  F1   C30  C29  117.83  3.000
 FFR  C29  C30  C24  122.83  3.000
 FFR  F1   C30  C24  119.34  3.000
 FFR  H19  C31  C32  122.18  3.000
 FFR  H19  C31  C21  121.18  3.000
 FFR  C32  C31  C21  116.64  3.000
 FFR  H20  C32  C33  119.90  3.000
 FFR  H20  C32  C31  119.95  3.000
 FFR  C33  C32  C31  120.14  3.000
 FFR  H21  C33  C32  119.91  3.000
 FFR  H21  C33  C19  121.41  3.000
 FFR  C32  C33  C19  118.68  3.000
 FFR  C35  N34  C11  128.67  3.000
 FFR  C11  N34  C06  106.20  3.000
 FFR  C35  N34  C06  125.13  3.000
 FFR  H23  C35  H22  107.33  3.000
 FFR  H23  C35  C36  109.63  3.000
 FFR  H22  C35  C36  110.98  3.000
 FFR  H23  C35  N34  108.47  3.000
 FFR  H22  C35  N34  108.27  3.000
 FFR  C36  C35  N34  112.01  3.000
 FFR  H24  C36  O39  111.68  3.000
 FFR  H24  C36  C37  114.64  3.000
 FFR  O39  C36  C37   91.84  3.000
 FFR  H24  C36  C35  110.05  3.000
 FFR  C37  C36  C35  117.17  3.000
 FFR  O39  C36  C35  110.15  3.000
 FFR  H26  C37  H25  108.87  3.000
 FFR  H26  C37  C38  115.20  3.000
 FFR  H25  C37  C38  115.79  3.000
 FFR  H26  C37  C36  114.81  3.000
 FFR  H25  C37  C36  116.18  3.000
 FFR  C38  C37  C36   84.51  3.000
 FFR  H28  C38  H27  108.64  3.000
 FFR  H28  C38  O39  112.29  3.000
 FFR  H27  C38  O39  112.27  3.000
 FFR  H28  C38  C37  115.36  3.000
 FFR  H27  C38  C37  115.70  3.000
 FFR  O39  C38  C37   91.81  3.000
 FFR  C38  O39  C36   91.73  3.000
 FFR  C23  O22  C21  118.58  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  Var_01    C33  C19  C16  C15   179.77  30.0  1
 FFR  Var_02    C18  C17  C16  C15    11.93  30.0  1
 FFR  Var_03    C18  N13  C14  C15   -49.39  30.0  1
 FFR  Var_04    C14  C15  C16  C17     3.59  30.0  1
 FFR  Var_05    C14  N13  C18  C17    66.32  30.0  1
 FFR  Var_06    C16  C15  C14  N13    14.72  30.0  1
 FFR  Var_07    C16  C17  C18  N13   -45.65  30.0  1
 FFR  Var_08    C37  C38  O39  C36     2.48  30.0  1
 FFR  Var_09    C36  C35  N34  C06   -72.73  30.0  2
 FFR  Var_10    N13  C12  C11  N10  -117.88  30.0  2
 FFR  Var_11    O01  C02  C04  N1      0.92  30.0  2
 FFR  Var_12    C24  C23  O22  C21    61.68  30.0  3
 FFR  Var_13    C30  C24  C23  O22    41.37  30.0  2
 FFR  Var_14    C31  C21  O22  C23  -177.89  30.0  1

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  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

