# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  2 17:07:30 2022
#   Inital geometry file: a 211 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCNC(=O)CCCCOc2cc(C#Cc3cnc4C=CC1=Nn34)c(C)c(c2)C(=O)Nc5cc(cc(c5)C(F)(F)F)n6cnc(C)c6
#
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
 FKT  FKT  "4^6,14-dimethyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-10-oxo-5-oxa-11,14-diaza-1(3,6)-imidazo[1,2-b]pyridazina-4(1,3)-benzenacyclo-tetradecaphan-2-yne-45-carboxamide"
  ligand  82  49  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_FKT
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
 FKT  C13  C  CR6   0  -0.072  20.7802  -31.2727  20.4111
 FKT  C15  C  CR6   0   0.408  19.9128  -29.8355  18.6770
 FKT  C17  C  CR6   0  -0.064  21.4552  -31.6231  18.1500
 FKT  C20  C  CH2   0  -0.207  18.4612  -27.9811  19.0769
 FKT  C22  C  C     0   0.485  22.3271  -32.2788  17.1219
 FKT  C24  C  CH2   0  -0.338  17.0996  -29.3233  25.1786
 FKT  C26  C  CH2   0  -0.484  17.1302  -28.5863  19.5005
 FKT  C28  C  CH2   0  -0.610  17.0456  -27.8212  21.9207
 FKT  C01  C  CR6   0   0.525  18.7065  -30.6653  26.4407
 FKT  N02  N  N     0  -0.338  19.2981  -30.9421  25.2986
 FKT  N03  N  N     0  -0.379  20.3324  -31.7816  25.3694
 FKT  C04  C  CR56  0   0.498  20.8510  -32.3572  26.4946
 FKT  C05  C  CR16  0  -0.295  20.2317  -32.0366  27.7164
 FKT  C06  C  CR16  0  -0.308  19.1701  -31.1977  27.6966
 FKT  C07  C  CR5   0   0.088  21.0839  -32.2202  24.3108
 FKT  C08  C  CR15  0  -0.245  22.0325  -33.0599  24.8819
 FKT  N09  N  N     0  -0.447  21.8863  -33.1386  26.2097
 FKT  N10  N  NT    0  -0.488  17.6176  -29.8604  26.4176
 FKT  C11  C  CSP   0   0.110  20.8910  -31.8543  22.9735
 FKT  C12  C  CSP   0   0.121  20.8273  -31.5922  21.7951
 FKT  C14  C  CR16  0  -0.435  19.9844  -30.1919  20.0144
 FKT  C16  C  CR16  0  -0.373  20.6550  -30.5637  17.7475
 FKT  C18  C  CR6   0   0.025  21.5313  -32.0181  19.4908
 FKT  O19  O  O2    0  -0.478  19.1950  -28.8114  18.1872
 FKT  C23  C  CH2   0  -0.319  17.7433  -27.9801  24.7734
 FKT  N25  N  NH1   0  -0.625  16.7985  -27.0372  24.2207
 FKT  C27  C  CH2   0  -0.432  16.4179  -27.7182  20.5355
 FKT  C29  C  C     0   0.553  16.3722  -26.9319  22.9450
 FKT  O30  O  O     0  -0.489  15.4981  -26.1342  22.6360
 FKT  C31  C  CH3   0  -0.553  17.0562  -29.3502  27.6537
 FKT  N32  N  NH1   0  -0.747  21.6678  -32.6716  15.9986
 FKT  O33  O  O     0  -0.436  23.5218  -32.4187  17.2946
 FKT  C34  C  CR6   0   0.431  22.1968  -33.2070  14.8234
 FKT  C35  C  CR16  0  -0.405  21.3603  -33.2085  13.7078
 FKT  C36  C  CR6   0   0.423  21.7930  -33.7465  12.5082
 FKT  C37  C  CR16  0  -0.357  23.0718  -34.2749  12.3893
 FKT  C38  C  CR6   0  -0.165  23.9015  -34.2550  13.4987
 FKT  C39  C  CR16  0  -0.360  23.4845  -33.7311  14.7158
 FKT  N40  N  NR5   0  -0.538  20.9284  -33.7502  11.3999
 FKT  C41  C  CR15  0  -0.142  21.2680  -33.5190  10.0860
 FKT  C42  C  CR5   0   0.125  20.1095  -33.6257   9.3754
 FKT  N43  N  N     0  -0.454  19.0743  -33.9280  10.2244
 FKT  C44  C  CR15  0   0.084  19.5925  -33.9929  11.4171
 FKT  C45  C  CH3   0  -0.735  19.9059  -33.4484   7.9122
 FKT  C46  C  CT    0   1.058  25.2985  -34.7937  13.3791
 FKT  F47  F  F     0  -0.304  25.7414  -35.3071  14.5304
 FKT  F48  F  F     0  -0.304  25.3910  -35.7571  12.4567
 FKT  F49  F  F     0  -0.311  26.1669  -33.8369  13.0237
 FKT  H1   H  HCH2  0   0.228  19.0816  -27.7100  19.9375
 FKT  H2   H  HCH2  0   0.261  18.2783  -27.0604  18.5217
 FKT  H3   H  HCH3  0   0.254  23.3788  -32.8731  20.1943
 FKT  H4   H  HCH3  0   0.249  21.9365  -33.6284  20.8490
 FKT  H5   H  HCH3  0   0.250  22.4278  -33.9642  19.1994
 FKT  H6   H  HCH2  0   0.268  16.0276  -29.1723  25.3119
 FKT  H7   H  HCH2  0   0.268  17.2179  -30.0615  24.3862
 FKT  H8   H  HCH2  0   0.250  16.4991  -28.6854  18.6146
 FKT  H9   H  HCH2  0   0.238  17.2641  -29.5964  19.8986
 FKT  H10  H  HCH2  0   0.268  17.0161  -28.8620  22.2574
 FKT  H11  H  HCH2  0   0.272  18.1082  -27.5579  21.8893
 FKT  H12  H  HCR6  0   0.295  20.6072  -32.4618  28.6366
 FKT  H13  H  HCR6  0   0.296  18.6731  -30.9405  28.6186
 FKT  H14  H  HCR5  0   0.270  22.8056  -33.5948  24.3506
 FKT  H15  H  HCR6  0   0.293  19.4395  -29.6560  20.7787
 FKT  H16  H  HCR6  0   0.279  20.6210  -30.2623  16.7069
 FKT  H17  H  HCH2  0   0.263  18.5653  -28.1411  24.0764
 FKT  H18  H  HCH2  0   0.276  18.1795  -27.5112  25.6562
 FKT  H19  H  HNH1  0   0.388  16.3038  -26.4608  24.8860
 FKT  H20  H  HCH2  0   0.230  16.4129  -26.6782  20.2001
 FKT  H21  H  HCH2  0   0.242  15.3724  -28.0251  20.5915
 FKT  H22  H  HCH3  0   0.248  17.7897  -28.8087  28.2542
 FKT  H23  H  HCH3  0   0.271  16.2562  -28.6560  27.4119
 FKT  H24  H  HCH3  0   0.253  16.6245  -30.1443  28.2659
 FKT  H25  H  HNH1  0   0.430  20.6692  -32.5197  15.9884
 FKT  H26  H  HCR6  0   0.302  20.3736  -32.7668  13.7786
 FKT  H27  H  HCR6  0   0.294  23.3920  -34.7078  11.4514
 FKT  H28  H  HCR6  0   0.300  24.1411  -33.7361  15.5695
 FKT  H29  H  HCR5  0   0.298  22.2731  -33.2736   9.7853
 FKT  H30  H  HCR5  0   0.289  19.0638  -34.2334  12.3276
 FKT  H31  H  HCH3  0   0.242  19.5231  -34.3600   7.4506
 FKT  H32  H  HCH3  0   0.242  19.1859  -32.6551   7.7058
 FKT  H33  H  HCH3  0   0.242  20.8401  -33.1899   7.4164
 FKT  C21  C  CH3   0  -0.743  22.3605  -33.1809  19.9516

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
 FKT  C45  C42  single    1.488  0.020  1.488
 FKT  C42  N43  aromatic  1.373  0.020  1.373
 FKT  C42  C41  aromatic  1.363  0.020  1.363
 FKT  N43  C44  aromatic  1.302  0.020  1.302
 FKT  C41  N40  aromatic  1.377  0.020  1.377
 FKT  C44  N40  aromatic  1.358  0.020  1.358
 FKT  N40  C36  single    1.406  0.020  1.406
 FKT  C36  C37  aromatic  1.389  0.020  1.389
 FKT  C36  C35  aromatic  1.384  0.020  1.384
 FKT  C37  C38  aromatic  1.386  0.020  1.386
 FKT  F48  C46  single    1.337  0.020  1.337
 FKT  C35  C34  aromatic  1.394  0.020  1.394
 FKT  F49  C46  single    1.340  0.020  1.340
 FKT  C38  C46  single    1.502  0.020  1.502
 FKT  C38  C39  aromatic  1.389  0.020  1.389
 FKT  C46  F47  single    1.336  0.020  1.336
 FKT  C34  C39  aromatic  1.394  0.020  1.394
 FKT  C34  N32  single    1.396  0.020  1.396
 FKT  N32  C22  single    1.360  0.020  1.360
 FKT  C22  O33  double    1.215  0.020  1.215
 FKT  C22  C17  single    1.499  0.020  1.499
 FKT  C16  C17  aromatic  1.387  0.020  1.387
 FKT  C16  C15  single    1.395  0.020  1.395
 FKT  C17  C18  aromatic  1.400  0.020  1.400
 FKT  O19  C15  single    1.343  0.020  1.343
 FKT  O19  C20  single    1.421  0.020  1.421
 FKT  C15  C14  aromatic  1.386  0.020  1.386
 FKT  C26  C20  single    1.522  0.020  1.522
 FKT  C26  C27  single    1.527  0.020  1.527
 FKT  C18  C21  single    1.501  0.020  1.501
 FKT  C18  C13  single    1.402  0.020  1.402
 FKT  C27  C28  single    1.524  0.020  1.524
 FKT  C14  C13  aromatic  1.400  0.020  1.400
 FKT  C13  C12  single    1.421  0.020  1.421
 FKT  C28  C29  single    1.514  0.020  1.514
 FKT  O30  C29  double    1.223  0.020  1.223
 FKT  C12  C11  triple    1.209  0.020  1.209
 FKT  C29  N25  single    1.349  0.020  1.349
 FKT  C11  C07  single    1.400  0.020  1.400
 FKT  N25  C23  single    1.445  0.020  1.445
 FKT  C23  C24  single    1.544  0.020  1.544
 FKT  C07  C08  single    1.390  0.020  1.390
 FKT  C07  N03  aromatic  1.370  0.020  1.370
 FKT  C24  N10  single    1.446  0.020  1.446
 FKT  N02  N03  single    1.334  0.020  1.334
 FKT  N02  C01  double    1.316  0.020  1.316
 FKT  C08  N09  aromatic  1.338  0.020  1.338
 FKT  N03  C04  single    1.366  0.020  1.366
 FKT  N10  C31  single    1.450  0.020  1.450
 FKT  N10  C01  single    1.354  0.020  1.354
 FKT  C01  C06  single    1.441  0.020  1.441
 FKT  N09  C04  aromatic  1.328  0.020  1.328
 FKT  C04  C05  single    1.407  0.020  1.407
 FKT  C06  C05  double    1.353  0.020  1.353
 FKT  C20  H1   single    0.970  0.020  1.090
 FKT  C20  H2   single    0.970  0.020  1.090
 FKT  C21  H3   single    0.970  0.020  1.090
 FKT  C21  H4   single    0.970  0.020  1.090
 FKT  C21  H5   single    0.970  0.020  1.090
 FKT  C24  H6   single    0.970  0.020  1.090
 FKT  C24  H7   single    0.970  0.020  1.090
 FKT  C26  H8   single    0.970  0.020  1.090
 FKT  C26  H9   single    0.970  0.020  1.090
 FKT  C28  H10  single    0.970  0.020  1.090
 FKT  C28  H11  single    0.970  0.020  1.090
 FKT  C05  H12  single    0.930  0.020  1.080
 FKT  C06  H13  single    0.930  0.020  1.080
 FKT  C08  H14  single    0.930  0.020  1.080
 FKT  C14  H15  single    0.930  0.020  1.080
 FKT  C16  H16  single    0.930  0.020  1.080
 FKT  C23  H17  single    0.970  0.020  1.090
 FKT  C23  H18  single    0.970  0.020  1.090
 FKT  N25  H19  single    0.860  0.020  1.020
 FKT  C27  H20  single    0.970  0.020  1.090
 FKT  C27  H21  single    0.970  0.020  1.090
 FKT  C31  H22  single    0.970  0.020  1.090
 FKT  C31  H23  single    0.970  0.020  1.090
 FKT  C31  H24  single    0.970  0.020  1.090
 FKT  N32  H25  single    0.860  0.020  1.020
 FKT  C35  H26  single    0.930  0.020  1.080
 FKT  C37  H27  single    0.930  0.020  1.080
 FKT  C39  H28  single    0.930  0.020  1.080
 FKT  C41  H29  single    0.930  0.020  1.080
 FKT  C44  H30  single    0.930  0.020  1.080
 FKT  C45  H31  single    0.970  0.020  1.090
 FKT  C45  H32  single    0.970  0.020  1.090
 FKT  C45  H33  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
 FKT  C18  C13  C14  121.94  3.000
 FKT  C14  C13  C12  117.94  3.000
 FKT  C18  C13  C12  120.12  3.000
 FKT  O19  C15  C16  116.07  3.000
 FKT  O19  C15  C14  125.14  3.000
 FKT  C16  C15  C14  118.77  3.000
 FKT  C18  C17  C16  121.65  3.000
 FKT  C18  C17  C22  120.13  3.000
 FKT  C16  C17  C22  118.06  3.000
 FKT  H2   C20  H1   106.62  3.000
 FKT  H2   C20  O19  105.13  3.000
 FKT  H1   C20  O19  110.13  3.000
 FKT  H2   C20  C26  109.31  3.000
 FKT  H1   C20  C26  112.03  3.000
 FKT  O19  C20  C26  113.17  3.000
 FKT  O33  C22  N32  124.10  3.000
 FKT  O33  C22  C17  121.64  3.000
 FKT  N32  C22  C17  114.25  3.000
 FKT  H7   C24  H6   106.82  3.000
 FKT  H7   C24  C23  110.70  3.000
 FKT  H6   C24  C23  108.75  3.000
 FKT  H7   C24  N10  109.42  3.000
 FKT  H6   C24  N10  107.38  3.000
 FKT  C23  C24  N10  113.49  3.000
 FKT  H9   C26  H8   106.38  3.000
 FKT  H9   C26  C27  109.59  3.000
 FKT  H8   C26  C27  109.38  3.000
 FKT  H9   C26  C20  111.19  3.000
 FKT  H8   C26  C20  108.40  3.000
 FKT  C27  C26  C20  111.74  3.000
 FKT  H11  C28  H10  105.29  3.000
 FKT  H11  C28  C29  108.04  3.000
 FKT  H10  C28  C29  109.78  3.000
 FKT  H11  C28  C27  110.93  3.000
 FKT  H10  C28  C27  109.44  3.000
 FKT  C29  C28  C27  113.07  3.000
 FKT  N10  C01  C06  119.56  3.000
 FKT  C06  C01  N02  122.30  3.000
 FKT  N10  C01  N02  118.14  3.000
 FKT  N03  N02  C01  115.78  3.000
 FKT  C07  N03  C04  107.05  3.000
 FKT  C04  N03  N02  127.09  3.000
 FKT  C07  N03  N02  125.85  3.000
 FKT  N09  C04  C05  131.57  3.000
 FKT  C05  C04  N03  116.89  3.000
 FKT  N09  C04  N03  111.54  3.000
 FKT  H12  C05  C06  121.93  3.000
 FKT  H12  C05  C04  119.78  3.000
 FKT  C06  C05  C04  118.29  3.000
 FKT  H13  C06  C05  119.79  3.000
 FKT  H13  C06  C01  120.59  3.000
 FKT  C05  C06  C01  119.62  3.000
 FKT  C11  C07  C08  130.13  3.000
 FKT  C08  C07  N03  104.50  3.000
 FKT  C11  C07  N03  125.37  3.000
 FKT  H14  C08  N09  122.50  3.000
 FKT  H14  C08  C07  125.87  3.000
 FKT  N09  C08  C07  111.64  3.000
 FKT  C08  N09  C04  105.27  3.000
 FKT  C31  N10  C01  120.38  3.000
 FKT  C01  N10  C24  121.56  3.000
 FKT  C31  N10  C24  117.44  3.000
 FKT  C12  C11  C07  180.00  3.000
 FKT  C11  C12  C13  180.00  3.000
 FKT  H15  C14  C15  121.92  3.000
 FKT  H15  C14  C13  117.98  3.000
 FKT  C15  C14  C13  120.10  3.000
 FKT  H16  C16  C17  120.60  3.000
 FKT  H16  C16  C15  118.55  3.000
 FKT  C17  C16  C15  120.81  3.000
 FKT  C21  C18  C17  122.87  3.000
 FKT  C21  C18  C13  120.42  3.000
 FKT  C17  C18  C13  116.71  3.000
 FKT  C20  O19  C15  119.55  3.000
 FKT  H18  C23  H17  106.24  3.000
 FKT  H18  C23  N25  106.89  3.000
 FKT  H17  C23  N25  110.18  3.000
 FKT  H18  C23  C24  109.17  3.000
 FKT  H17  C23  C24  110.73  3.000
 FKT  N25  C23  C24  113.30  3.000
 FKT  H19  N25  C29  115.06  3.000
 FKT  H19  N25  C23  116.16  3.000
 FKT  C29  N25  C23  128.27  3.000
 FKT  H21  C27  H20  106.21  3.000
 FKT  H21  C27  C28  109.20  3.000
 FKT  H20  C27  C28  110.19  3.000
 FKT  H21  C27  C26  108.77  3.000
 FKT  H20  C27  C26  109.58  3.000
 FKT  C28  C27  C26  112.67  3.000
 FKT  O30  C29  N25  121.04  3.000
 FKT  N25  C29  C28  116.95  3.000
 FKT  O30  C29  C28  122.00  3.000
 FKT  H24  C31  H23  107.36  3.000
 FKT  H24  C31  H22  108.54  3.000
 FKT  H23  C31  H22  107.47  3.000
 FKT  H24  C31  N10  112.04  3.000
 FKT  H23  C31  N10  108.67  3.000
 FKT  H22  C31  N10  112.53  3.000
 FKT  H25  N32  C34  115.08  3.000
 FKT  H25  N32  C22  116.36  3.000
 FKT  C34  N32  C22  128.49  3.000
 FKT  C39  C34  C35  119.46  3.000
 FKT  C39  C34  N32  124.00  3.000
 FKT  C35  C34  N32  116.54  3.000
 FKT  H26  C35  C36  119.99  3.000
 FKT  H26  C35  C34  119.58  3.000
 FKT  C36  C35  C34  120.42  3.000
 FKT  N40  C36  C37  119.86  3.000
 FKT  C37  C36  C35  120.66  3.000
 FKT  N40  C36  C35  119.48  3.000
 FKT  H27  C37  C38  121.52  3.000
 FKT  H27  C37  C36  119.95  3.000
 FKT  C38  C37  C36  118.51  3.000
 FKT  C46  C38  C39  118.96  3.000
 FKT  C39  C38  C37  121.82  3.000
 FKT  C46  C38  C37  119.21  3.000
 FKT  H28  C39  C38  120.65  3.000
 FKT  H28  C39  C34  120.24  3.000
 FKT  C38  C39  C34  119.12  3.000
 FKT  C44  N40  C41  106.54  3.000
 FKT  C44  N40  C36  126.56  3.000
 FKT  C41  N40  C36  126.90  3.000
 FKT  H29  C41  C42  131.69  3.000
 FKT  H29  C41  N40  122.33  3.000
 FKT  C42  C41  N40  105.94  3.000
 FKT  C45  C42  N43  122.09  3.000
 FKT  N43  C42  C41  109.62  3.000
 FKT  C45  C42  C41  128.28  3.000
 FKT  C44  N43  C42  106.10  3.000
 FKT  H30  C44  N43  126.05  3.000
 FKT  H30  C44  N40  122.15  3.000
 FKT  N43  C44  N40  111.78  3.000
 FKT  H33  C45  H32  107.91  3.000
 FKT  H33  C45  H31  107.86  3.000
 FKT  H32  C45  H31  107.22  3.000
 FKT  H33  C45  C42  111.02  3.000
 FKT  H32  C45  C42  111.28  3.000
 FKT  H31  C45  C42  111.38  3.000
 FKT  F49  C46  F48  106.66  3.000
 FKT  F49  C46  F47  106.74  3.000
 FKT  F48  C46  F47  107.14  3.000
 FKT  F47  C46  C38  112.18  3.000
 FKT  F49  C46  C38  111.58  3.000
 FKT  F48  C46  C38  112.19  3.000
 FKT  H5   C21  H4   107.34  3.000
 FKT  H5   C21  H3   107.41  3.000
 FKT  H4   C21  H3   107.22  3.000
 FKT  H5   C21  C18  112.32  3.000
 FKT  H4   C21  C18  110.87  3.000
 FKT  H3   C21  C18  111.43  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
 FKT  CONST_01  C16  C17  C18  C13     0.00   0.0  0
 FKT  CONST_02  C16  C15  C14  C13     0.00   0.0  0
 FKT  CONST_04  C18  C17  C16  C15     0.00   0.0  0
 FKT  CONST_05  C18  C13  C14  C15     0.00   0.0  0
 FKT  CONST_06  C14  C15  C16  C17     0.00   0.0  0
 FKT  CONST_07  C14  C13  C18  C17     0.00   0.0  0
 FKT  CONST_08  N09  C08  C07  N03     0.00   0.0  0
 FKT  CONST_09  C08  N09  C04  N03     0.00   0.0  0
 FKT  CONST_10  C08  C07  N03  C04     0.00   0.0  0
 FKT  CONST_11  C07  C08  N09  C04     0.00   0.0  0
 FKT  CONST_12  N09  C04  N03  C07     0.00   0.0  0
 FKT  CONST_13  N40  C36  C35  C34   180.00   0.0  0
 FKT  CONST_14  C37  C36  C35  C34     0.00   0.0  0
 FKT  CONST_15  C37  C38  C39  C34     0.00   0.0  0
 FKT  CONST_18  C38  C37  C36  C35     0.00   0.0  0
 FKT  CONST_19  C38  C39  C34  C35     0.00   0.0  0
 FKT  CONST_20  C42  C41  N40  C36   180.00   0.0  0
 FKT  CONST_21  N43  C44  N40  C36   180.00   0.0  0
 FKT  CONST_22  C39  C38  C37  C36     0.00   0.0  0
 FKT  CONST_23  C39  C34  C35  C36     0.00   0.0  0
 FKT  CONST_26  N40  C36  C37  C38   180.00   0.0  0
 FKT  CONST_27  N43  C42  C41  N40     0.00   0.0  0
 FKT  CONST_28  C42  N43  C44  N40     0.00   0.0  0
 FKT  CONST_29  C44  N43  C42  C41     0.00   0.0  0
 FKT  CONST_30  N43  C44  N40  C41     0.00   0.0  0
 FKT  CONST_31  C44  N40  C41  C42     0.00   0.0  0
 FKT  CONST_32  C23  N25  C29  C28     0.00   0.0  0
 FKT  CONST_33  N02  C01  N10  C24     0.00   0.0  0
 FKT  CONST_34  C06  C01  N10  C24   180.00   0.0  0
 FKT  CONST_35  N10  C01  N02  N03   180.00   0.0  0
 FKT  CONST_36  C06  C01  N02  N03     0.00   0.0  0
 FKT  CONST_37  C22  C17  C18  C13   180.00   0.0  0
 FKT  CONST_38  C22  C17  C16  C15   180.00   0.0  0
 FKT  CONST_39  C16  C17  C18  C21   180.00   0.0  0
 FKT  CONST_40  C14  C13  C18  C21   180.00   0.0  0
 FKT  CONST_41  C12  C13  C18  C21     0.00   0.0  0
 FKT  CONST_42  C36  C35  C34  N32   180.00   0.0  0
 FKT  CONST_43  C38  C39  C34  N32   180.00   0.0  0
 FKT  CONST_44  C46  C38  C39  C34   180.00   0.0  0
 FKT  CONST_45  C46  C38  C37  C36   180.00   0.0  0
 FKT  CONST_46  C45  C42  C41  N40   180.00   0.0  0
 FKT  CONST_47  C45  C42  N43  C44   180.00   0.0  0
 FKT  CONST_48  O30  C29  N25  C23   180.00   0.0  0
 FKT  CONST_49  C31  N10  C01  N02   180.00   0.0  0
 FKT  CONST_50  C31  N10  C01  C06     0.00   0.0  0
 FKT  CONST_51  H14  C08  C07  N03   180.00   0.0  0
 FKT  CONST_52  H14  C08  N09  C04   180.00   0.0  0
 FKT  CONST_53  H14  C08  C07  C11     0.00   0.0  0
 FKT  CONST_54  H15  C14  C13  C12     0.00   0.0  0
 FKT  CONST_55  H16  C16  C15  C14   180.00   0.0  0
 FKT  CONST_56  H15  C14  C15  C16   180.00   0.0  0
 FKT  CONST_57  H16  C16  C17  C18   180.00   0.0  0
 FKT  CONST_58  H15  C14  C13  C18   180.00   0.0  0
 FKT  CONST_59  H16  C16  C15  O19     0.00   0.0  0
 FKT  CONST_60  H15  C14  C15  O19     0.00   0.0  0
 FKT  CONST_61  H27  C37  C36  C35   180.00   0.0  0
 FKT  CONST_62  H28  C39  C34  C35   180.00   0.0  0
 FKT  CONST_63  H29  C41  N40  C36     0.00   0.0  0
 FKT  CONST_64  H30  C44  N40  C36     0.00   0.0  0
 FKT  CONST_65  H26  C35  C36  C37   180.00   0.0  0
 FKT  CONST_66  H28  C39  C38  C37   180.00   0.0  0
 FKT  CONST_67  H27  C37  C38  C39   180.00   0.0  0
 FKT  CONST_68  H26  C35  C34  C39   180.00   0.0  0
 FKT  CONST_69  H27  C37  C36  N40     0.00   0.0  0
 FKT  CONST_70  H26  C35  C36  N40     0.00   0.0  0
 FKT  CONST_71  H30  C44  N40  C41   180.00   0.0  0
 FKT  CONST_72  H30  C44  N43  C42   180.00   0.0  0
 FKT  CONST_73  H29  C41  C42  N43   180.00   0.0  0
 FKT  CONST_74  H29  C41  N40  C44   180.00   0.0  0
 FKT  CONST_75  H19  N25  C29  C28   180.00   0.0  0
 FKT  CONST_76  C34  N32  C22  C17   180.00   0.0  0
 FKT  CONST_79  H19  N25  C29  O30     0.00   0.0  0
 FKT  CONST_80  H25  N32  C34  C35     0.00   0.0  0
 FKT  CONST_81  H25  N32  C34  C39   180.00   0.0  0
 FKT  CONST_82  C34  N32  C22  O33     0.00   0.0  0
 FKT  CONST_83  H25  N32  C22  C17     0.00   0.0  0
 FKT  CONST_84  H25  N32  C22  O33   180.00   0.0  0
 FKT  Var_01    C26  C20  O19  C15   -80.55  30.0  1
 FKT  Var_02    C16  C15  O19  C20  -177.06  30.0  1
 FKT  Var_03    C14  C15  O19  C20     1.62  30.0  1
 FKT  Var_04    C28  C27  C26  C20   -74.92  30.0  1
 FKT  Var_05    C29  N25  C23  C24   -85.18  30.0  1
 FKT  Var_06    C29  C28  C27  C26   178.27  30.0  1
 FKT  Var_07    C23  C24  N10  C01   -88.37  30.0  1
 FKT  Var_08    N25  C23  C24  N10  -140.14  30.0  1
 FKT  Var_09    C27  C26  C20  O19   175.71  30.0  1
 FKT  Var_10    C27  C28  C29  N25   175.07  30.0  1
 FKT  Var_11    C31  N10  C24  C23    82.61  30.0  1
 FKT  Var_12    O30  C29  C28  C27    -6.23  30.0  1
 FKT  Var_13    H1   C20  O19  C15    45.71  30.0  1
 FKT  Var_14    H2   C20  O19  C15   160.22  30.0  1
 FKT  Var_15    H20  C27  C26  C20    48.15  30.0  1
 FKT  Var_16    H21  C27  C26  C20   163.86  30.0  1
 FKT  Var_17    H19  N25  C23  C24    86.18  30.0  1
 FKT  Var_18    H10  C28  C27  C26   -59.02  30.0  1
 FKT  Var_19    H11  C28  C27  C26    56.71  30.0  1
 FKT  Var_20    H8   C26  C27  C28   165.06  30.0  1
 FKT  Var_21    H9   C26  C27  C28    48.79  30.0  1
 FKT  Var_22    H6   C24  N10  C01   151.41  30.0  1
 FKT  Var_23    H7   C24  N10  C01    35.82  30.0  1
 FKT  Var_24    H17  C23  C24  N10    95.47  30.0  1
 FKT  Var_25    H18  C23  C24  N10   -21.15  30.0  1
 FKT  Var_26    H8   C26  C20  O19   -63.69  30.0  1
 FKT  Var_27    H9   C26  C20  O19    52.91  30.0  1
 FKT  Var_28    H10  C28  C29  N25    52.55  30.0  1
 FKT  Var_29    H11  C28  C29  N25   -61.77  30.0  1
 FKT  Var_30    H6   C24  C23  N25   -20.70  30.0  1
 FKT  Var_31    H7   C24  C23  N25    96.36  30.0  1
 FKT  Var_32    H1   C20  C26  C27    50.47  30.0  1
 FKT  Var_33    H2   C20  C26  C27   -67.49  30.0  1
 FKT  Var_34    H20  C27  C28  C29    55.54  30.0  1
 FKT  Var_35    H21  C27  C28  C29   -60.75  30.0  1
 FKT  Var_36    H17  C23  N25  C29    39.50  30.0  1
 FKT  Var_37    H18  C23  N25  C29   154.52  30.0  1
 FKT  Var_38    N32  C22  C17  C16   -52.31  30.0  2
 FKT  Var_39    O33  C22  C17  C16   126.74  30.0  2
 FKT  Var_40    N32  C22  C17  C18   132.19  30.0  2
 FKT  Var_41    O33  C22  C17  C18   -48.76  30.0  2
 FKT  Var_42    F48  C46  C38  C37   -29.17  30.0  2
 FKT  Var_43    F49  C46  C38  C37    90.46  30.0  2
 FKT  Var_44    F47  C46  C38  C37  -149.83  30.0  2
 FKT  Var_45    F48  C46  C38  C39   151.82  30.0  2
 FKT  Var_46    F49  C46  C38  C39   -88.56  30.0  2
 FKT  Var_47    F47  C46  C38  C39    31.16  30.0  2
 FKT  Var_48    H3   C21  C18  C13   -91.35  30.0  2
 FKT  Var_49    H4   C21  C18  C13    28.00  30.0  2
 FKT  Var_50    H5   C21  C18  C13   148.09  30.0  2
 FKT  Var_51    H3   C21  C18  C17    88.96  30.0  2
 FKT  Var_52    H4   C21  C18  C17  -151.69  30.0  2
 FKT  Var_53    H5   C21  C18  C17   -31.60  30.0  2
 FKT  Var_54    H22  C31  N10  C24  -115.36  30.0  3
 FKT  Var_55    H23  C31  N10  C24     3.54  30.0  3
 FKT  Var_56    H24  C31  N10  C24   122.01  30.0  3
 FKT  Var_57    H22  C31  N10  C01    55.74  30.0  3
 FKT  Var_58    H23  C31  N10  C01   174.63  30.0  3
 FKT  Var_59    H24  C31  N10  C01   -66.90  30.0  3
 FKT  Var_60    H10  C28  C29  O30  -128.75  30.0  1
 FKT  Var_61    H11  C28  C29  O30   116.93  30.0  1
 FKT  Var_62    H6   C24  N10  C31   -37.61  30.0  1
 FKT  Var_63    H7   C24  N10  C31  -153.20  30.0  1
 FKT  Var_64    H31  C45  C42  C41   119.35  30.0  2
 FKT  Var_65    H32  C45  C42  C41  -121.08  30.0  2
 FKT  Var_66    H33  C45  C42  C41    -0.87  30.0  2
 FKT  Var_67    H31  C45  C42  N43   -61.16  30.0  2
 FKT  Var_68    H32  C45  C42  N43    58.42  30.0  2
 FKT  Var_69    H33  C45  C42  N43   178.63  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
 FKT  plan-1  C24  0.020
 FKT  plan-1  C01  0.020
 FKT  plan-1  N02  0.020
 FKT  plan-1  N03  0.020
 FKT  plan-1  C04  0.020
 FKT  plan-1  C05  0.020
 FKT  plan-1  C06  0.020
 FKT  plan-1  C07  0.020
 FKT  plan-1  C08  0.020
 FKT  plan-1  N09  0.020
 FKT  plan-1  N10  0.020
 FKT  plan-1  C11  0.020
 FKT  plan-1  C12  0.020
 FKT  plan-1  C31  0.020
 FKT  plan-1  H12  0.020
 FKT  plan-1  H13  0.020
 FKT  plan-1  H14  0.020
 FKT  plan-2  C13  0.020
 FKT  plan-2  C15  0.020
 FKT  plan-2  C17  0.020
 FKT  plan-2  C22  0.020
 FKT  plan-2  C11  0.020
 FKT  plan-2  C12  0.020
 FKT  plan-2  C14  0.020
 FKT  plan-2  C16  0.020
 FKT  plan-2  C18  0.020
 FKT  plan-2  O19  0.020
 FKT  plan-2  H15  0.020
 FKT  plan-2  H16  0.020
 FKT  plan-2  C21  0.020
 FKT  plan-3  C36  0.020
 FKT  plan-3  N40  0.020
 FKT  plan-3  C41  0.020
 FKT  plan-3  C42  0.020
 FKT  plan-3  N43  0.020
 FKT  plan-3  C44  0.020
 FKT  plan-3  C45  0.020
 FKT  plan-3  H29  0.020
 FKT  plan-3  H30  0.020
 FKT  plan-4  N32  0.020
 FKT  plan-4  C34  0.020
 FKT  plan-4  C35  0.020
 FKT  plan-4  C36  0.020
 FKT  plan-4  C37  0.020
 FKT  plan-4  C38  0.020
 FKT  plan-4  C39  0.020
 FKT  plan-4  N40  0.020
 FKT  plan-4  C46  0.020
 FKT  plan-4  H26  0.020
 FKT  plan-4  H27  0.020
 FKT  plan-4  H28  0.020
 FKT  plan-5  C17  0.020
 FKT  plan-5  C22  0.020
 FKT  plan-5  N32  0.020
 FKT  plan-5  O33  0.020
 FKT  plan-5  C34  0.020
 FKT  plan-5  H25  0.020
 FKT  plan-6  C28  0.020
 FKT  plan-6  C23  0.020
 FKT  plan-6  N25  0.020
 FKT  plan-6  C29  0.020
 FKT  plan-6  O30  0.020
 FKT  plan-6  H19  0.020

