# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 22:47:41 2020
#   Inital geometry file: a 181 line input string
#   Ligand name: N-[2-fluoro-5-({9-[2-(morpholin-4-yl)ethoxy]-11-oxo-6,11-dihydrodibenzo[b,e]oxepin-3-yl}amino)phenyl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc(Nc2ccc3C(=O)c4cc(OCCN5CCOCC5)ccc4COc3c2)cc1NC(=O)c6ccccc6
#
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
 F46  F46  N-[2-fluoro-5-({9-[2-(morpholin-4-yl)ethoxy]-11-oxo-6,11-dihydrodibenzo[b,e]oxepin-3-yl}amino)phenyl]benzamide  ligand  72  42  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_F46
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
 F46  OAA   O  O     0  -0.452   -7.5626  -0.1498   1.7771
 F46  CAD   C  CR16  0  -0.248  -12.4841   0.2379   1.0410
 F46  CAE   C  CR16  0  -0.241  -11.6773   0.6293   2.1023
 F46  CAF   C  CR16  0  -0.239  -11.9057  -0.2321  -0.1298
 F46  CAG   C  CR16  0  -0.262  -10.2984   0.5493   1.9942
 F46  CAH   C  CR16  0  -0.294  -10.5250  -0.3009  -0.2451
 F46  CAI   C  CR16  0  -0.322   -3.7324  -0.2656  -1.8460
 F46  CAJ   C  CR16  0  -0.337   -1.2037   0.9340  -0.4452
 F46  CAK   C  CR16  0  -0.399   -4.7914  -0.0717  -2.7201
 F46  CAL   C  CR16  0  -0.377    5.7866  -0.7161   2.1366
 F46  CAM   C  CR16  0  -0.280    4.6142  -0.5730   2.8659
 F46  CAN   C  CR16  0  -0.256    0.1008   1.3473  -0.3646
 F46  CAO   C  CR16  0  -0.418   -5.2741  -0.1478   0.0111
 F46  CAP   C  CR16  0  -0.478   -0.8040  -0.5052   1.4372
 F46  CAQ   C  CR16  0  -0.391    4.7346   0.4205   0.2957
 F46  CAR   C  CH2   0  -0.182   10.6504   1.8332  -2.6608
 F46  CAS   C  CH2   0  -0.185   10.3080   2.7405  -0.5544
 F46  CAT   C  CH2   0  -0.224    8.1127  -0.8842   0.5577
 F46  CAU   C  CH2   0  -0.302   10.3847   0.4376  -2.1306
 F46  CAV   C  CH2   0  -0.310   10.0329   1.3657   0.0255
 F46  CAW   C  CH2   0  -0.289    9.1806  -0.8369  -0.5116
 F46  CAX   C  CH2   0  -0.321    2.2405   0.1891   3.1197
 F46  NAY   N  NH1   0  -0.760   -7.6816   0.1373  -0.4765
 F46  OBA   O  O2    0  -0.484   11.1788   2.6766  -1.6614
 F46  OBC   O  O2    0  -0.468    1.1969  -0.5865   2.5478
 F46  CBD   C  C     0   0.535   -8.2212   0.0099   0.7655
 F46  CBE   C  C     0   0.340    2.4264   1.2722   0.3851
 F46  CBF   C  CR6   0   0.385   -3.9732  -0.2876  -0.4757
 F46  CBG   C  CR6   0   0.413   -1.6775  -0.0394   0.4545
 F46  CBH   C  CR6   0   0.454   -6.0661   0.0589  -2.2260
 F46  CBI   C  CR6   0   0.410    5.8489  -0.2205   0.8364
 F46  CBJ   C  CR6   0  -0.036   -9.7106   0.0954   0.8146
 F46  CBK   C  CR6   0   0.077    3.4976   0.0478   2.3316
 F46  CBL   C  CR6   0   0.245   -6.3481   0.0101  -0.8597
 F46  CBM   C  CR6   0   0.390    0.5105  -0.0687   1.5163
 F46  CBN   C  CR6   0  -0.173    1.0231   0.8514   0.5773
 F46  CBO   C  CR6   0  -0.017    3.5625   0.5445   1.0281
 F46  NBP   N  NT    0  -0.413    9.4811   0.4935  -0.9954
 F46  HAD   H  HCR6  0   0.267  -13.5612   0.2941   1.1289
 F46  HAE   H  HCR6  0   0.266  -12.1232   0.9960   3.0170
 F46  HAF   H  HCR6  0   0.268  -12.5277  -0.5534  -0.9546
 F46  HAG   H  HCR6  0   0.265   -9.6760   0.8498   2.8265
 F46  HAH   H  HCR6  0   0.259  -10.1027  -0.7013  -1.1584
 F46  HAI   H  HCR6  0   0.291   -2.7391  -0.4204  -2.2425
 F46  HAJ   H  HCR6  0   0.280   -1.8496   1.3711  -1.1920
 F46  HAK   H  HCR6  0   0.290   -4.6263  -0.0494  -3.7891
 F46  HAL   H  HCR6  0   0.286    6.6283  -1.2156   2.5954
 F46  HAM   H  HCR6  0   0.263    4.5782  -0.9557   3.8787
 F46  HAN   H  HCR6  0   0.273    0.4464   2.0815  -1.0792
 F46  HAO   H  HCR6  0   0.303   -5.4365  -0.1606   1.0766
 F46  HAP   H  HCR6  0   0.273   -1.1569  -1.2102   2.1811
 F46  HAQ   H  HCR6  0   0.268    4.7931   0.8108  -0.7125
 F46  HARA  H  HCH2  0   0.201    9.7168   2.2530  -3.0619
 F46  HAS   H  HCH2  0   0.201    9.3561   3.2100  -0.8409
 F46  HASA  H  HCH2  0   0.236   10.7806   3.3732   0.1986
 F46  HAT   H  HCH2  0   0.244    7.9497  -1.9316   0.8343
 F46  HATA  H  HCH2  0   0.230    8.4283  -0.3582   1.4648
 F46  HAU   H  HCH2  0   0.242    9.9327  -0.1606  -2.9260
 F46  HAUA  H  HCH2  0   0.196   11.3425  -0.0444  -1.8666
 F46  HAV   H  HCH2  0   0.197   10.9624   0.9533   0.4566
 F46  HAVA  H  HCH2  0   0.245    9.3234   1.4836   0.8467
 F46  HAW   H  HCH2  0   0.206   10.0693  -1.3415  -0.0950
 F46  HAWA  H  HCH2  0   0.245    8.8536  -1.4419  -1.3620
 F46  HAX   H  HCH2  0   0.251    1.9252   1.2352   3.2005
 F46  HAXA  H  HCH2  0   0.277    2.3769  -0.1926   4.1308
 F46  HNAY  H  HNH1  0   0.418   -8.3216   0.3592  -1.2227
 F46  FAC   F  F     0  -0.316   -7.0948   0.2295  -3.0794
 F46  NAZ   N  NH1   0  -0.797   -2.9597  -0.5090   0.4577
 F46  OAB   O  O     0  -0.375    2.6956   2.1719  -0.3942
 F46  OBB   O  O2    0  -0.454    6.9267  -0.3076   0.0396
 F46  HAR   H  HCH2  0   0.224   11.3766   1.7926  -3.4738
 F46  HNAZ  H  HNH1  0   0.386   -3.2358  -1.0173   1.2835

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
 F46  OAA  CBD   double    1.218  0.020  1.218
 F46  OAB  CBE   double    1.220  0.020  1.220
 F46  FAC  CBH   single    1.347  0.020  1.347
 F46  CAD  CAE   aromatic  1.389  0.020  1.389
 F46  CAD  CAF   aromatic  1.388  0.020  1.388
 F46  CAE  CAG   aromatic  1.385  0.020  1.385
 F46  CAF  CAH   aromatic  1.387  0.020  1.387
 F46  CAG  CBJ   aromatic  1.394  0.020  1.394
 F46  CAH  CBJ   aromatic  1.394  0.020  1.394
 F46  CAI  CAK   aromatic  1.387  0.020  1.387
 F46  CAI  CBF   aromatic  1.391  0.020  1.391
 F46  CAJ  CAN   aromatic  1.371  0.020  1.371
 F46  CAJ  CBG   aromatic  1.408  0.020  1.408
 F46  CAK  CBH   aromatic  1.373  0.020  1.373
 F46  CAL  CAM   aromatic  1.388  0.020  1.388
 F46  CAL  CBI   aromatic  1.393  0.020  1.393
 F46  CAM  CBK   aromatic  1.385  0.020  1.385
 F46  CAN  CBN   aromatic  1.408  0.020  1.408
 F46  CAO  CBF   aromatic  1.396  0.020  1.396
 F46  CAO  CBL   aromatic  1.392  0.020  1.392
 F46  CAP  CBG   aromatic  1.395  0.020  1.395
 F46  CAP  CBM   aromatic  1.387  0.020  1.387
 F46  CAQ  CBI   aromatic  1.395  0.020  1.395
 F46  CAQ  CBO   aromatic  1.388  0.020  1.388
 F46  CAR  CAU   single    1.516  0.020  1.516
 F46  CAR  OBA   single    1.410  0.020  1.410
 F46  CAS  CAV   single    1.517  0.020  1.517
 F46  CAS  OBA   single    1.410  0.020  1.410
 F46  CAT  CAW   single    1.512  0.020  1.512
 F46  CAT  OBB   single    1.417  0.020  1.417
 F46  CAU  NBP   single    1.452  0.020  1.452
 F46  CAV  NBP   single    1.452  0.020  1.452
 F46  CAW  NBP   single    1.447  0.020  1.447
 F46  CAX  OBC   single    1.420  0.020  1.420
 F46  CAX  CBK   single    1.490  0.020  1.490
 F46  NAY  CBD   single    1.360  0.020  1.360
 F46  NAY  CBL   single    1.393  0.020  1.393
 F46  NAZ  CBF   single    1.395  0.020  1.395
 F46  NAZ  CBG   single    1.366  0.020  1.366
 F46  OBB  CBI   single    1.343  0.020  1.343
 F46  OBC  CBM   single    1.343  0.020  1.343
 F46  CBD  CBJ   single    1.493  0.020  1.493
 F46  CBE  CBN   single    1.478  0.020  1.478
 F46  CBE  CBO   single    1.495  0.020  1.495
 F46  CBH  CBL   aromatic  1.396  0.020  1.396
 F46  CBK  CBO   aromatic  1.396  0.020  1.396
 F46  CBM  CBN   aromatic  1.411  0.020  1.411
 F46  CAD  HAD   single    0.930  0.020  1.080
 F46  CAE  HAE   single    0.930  0.020  1.080
 F46  CAF  HAF   single    0.930  0.020  1.080
 F46  CAG  HAG   single    0.930  0.020  1.080
 F46  CAH  HAH   single    0.930  0.020  1.080
 F46  CAI  HAI   single    0.930  0.020  1.080
 F46  CAJ  HAJ   single    0.930  0.020  1.080
 F46  CAK  HAK   single    0.930  0.020  1.080
 F46  CAL  HAL   single    0.930  0.020  1.080
 F46  CAM  HAM   single    0.930  0.020  1.080
 F46  CAN  HAN   single    0.930  0.020  1.080
 F46  CAO  HAO   single    0.930  0.020  1.080
 F46  CAP  HAP   single    0.930  0.020  1.080
 F46  CAQ  HAQ   single    0.930  0.020  1.080
 F46  CAR  HAR   single    0.970  0.020  1.090
 F46  CAR  HARA  single    0.970  0.020  1.090
 F46  CAS  HAS   single    0.970  0.020  1.090
 F46  CAS  HASA  single    0.970  0.020  1.090
 F46  CAT  HAT   single    0.970  0.020  1.090
 F46  CAT  HATA  single    0.970  0.020  1.090
 F46  CAU  HAU   single    0.970  0.020  1.090
 F46  CAU  HAUA  single    0.970  0.020  1.090
 F46  CAV  HAV   single    0.970  0.020  1.090
 F46  CAV  HAVA  single    0.970  0.020  1.090
 F46  CAW  HAW   single    0.970  0.020  1.090
 F46  CAW  HAWA  single    0.970  0.020  1.090
 F46  CAX  HAX   single    0.970  0.020  1.090
 F46  CAX  HAXA  single    0.970  0.020  1.090
 F46  NAY  HNAY  single    0.860  0.020  1.020
 F46  NAZ  HNAZ  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
 F46  HAD   CAD  CAF  120.06  3.000
 F46  HAD   CAD  CAE  120.08  3.000
 F46  CAF   CAD  CAE  119.85  3.000
 F46  HAE   CAE  CAG  119.72  3.000
 F46  HAE   CAE  CAD  120.14  3.000
 F46  CAG   CAE  CAD  120.14  3.000
 F46  HAF   CAF  CAH  119.61  3.000
 F46  HAF   CAF  CAD  120.27  3.000
 F46  CAH   CAF  CAD  120.11  3.000
 F46  HAG   CAG  CBJ  119.93  3.000
 F46  HAG   CAG  CAE  119.77  3.000
 F46  CBJ   CAG  CAE  120.30  3.000
 F46  HAH   CAH  CBJ  121.22  3.000
 F46  HAH   CAH  CAF  118.46  3.000
 F46  CBJ   CAH  CAF  120.28  3.000
 F46  HAI   CAI  CBF  121.21  3.000
 F46  HAI   CAI  CAK  119.38  3.000
 F46  CBF   CAI  CAK  119.39  3.000
 F46  HAJ   CAJ  CBG  121.37  3.000
 F46  HAJ   CAJ  CAN  119.20  3.000
 F46  CBG   CAJ  CAN  119.43  3.000
 F46  HAK   CAK  CBH  119.68  3.000
 F46  HAK   CAK  CAI  120.61  3.000
 F46  CBH   CAK  CAI  119.69  3.000
 F46  HAL   CAL  CBI  121.72  3.000
 F46  HAL   CAL  CAM  118.83  3.000
 F46  CBI   CAL  CAM  119.44  3.000
 F46  HAM   CAM  CBK  119.50  3.000
 F46  HAM   CAM  CAL  118.87  3.000
 F46  CBK   CAM  CAL  121.63  3.000
 F46  HAN   CAN  CBN  118.15  3.000
 F46  HAN   CAN  CAJ  118.04  3.000
 F46  CBN   CAN  CAJ  123.80  3.000
 F46  HAO   CAO  CBL  120.24  3.000
 F46  HAO   CAO  CBF  118.94  3.000
 F46  CBL   CAO  CBF  120.82  3.000
 F46  HAP   CAP  CBM  118.29  3.000
 F46  HAP   CAP  CBG  119.79  3.000
 F46  CBM   CAP  CBG  121.90  3.000
 F46  HAQ   CAQ  CBO  120.33  3.000
 F46  HAQ   CAQ  CBI  118.92  3.000
 F46  CBO   CAQ  CBI  120.75  3.000
 F46  HARA  CAR  HAR  107.92  3.000
 F46  HARA  CAR  OBA  110.38  3.000
 F46  HAR   CAR  OBA  107.52  3.000
 F46  HARA  CAR  CAU  109.28  3.000
 F46  HAR   CAR  CAU  110.06  3.000
 F46  OBA   CAR  CAU  111.61  3.000
 F46  HASA  CAS  HAS  107.89  3.000
 F46  HASA  CAS  OBA  107.50  3.000
 F46  HAS   CAS  OBA  110.45  3.000
 F46  HASA  CAS  CAV  109.89  3.000
 F46  HAS   CAS  CAV  109.24  3.000
 F46  OBA   CAS  CAV  111.78  3.000
 F46  HATA  CAT  HAT  107.04  3.000
 F46  HATA  CAT  OBB  110.40  3.000
 F46  HAT   CAT  OBB  110.91  3.000
 F46  HATA  CAT  CAW  111.55  3.000
 F46  HAT   CAT  CAW  108.27  3.000
 F46  OBB   CAT  CAW  108.66  3.000
 F46  HAUA  CAU  HAU  107.08  3.000
 F46  HAUA  CAU  NBP  111.69  3.000
 F46  HAU   CAU  NBP  109.43  3.000
 F46  HAUA  CAU  CAR  109.47  3.000
 F46  HAU   CAU  CAR  108.77  3.000
 F46  NBP   CAU  CAR  110.31  3.000
 F46  HAVA  CAV  HAV  107.07  3.000
 F46  HAVA  CAV  NBP  110.30  3.000
 F46  HAV   CAV  NBP  111.71  3.000
 F46  HAVA  CAV  CAS  107.91  3.000
 F46  HAV   CAV  CAS  109.57  3.000
 F46  NBP   CAV  CAS  110.16  3.000
 F46  HAWA  CAW  HAW  106.34  3.000
 F46  HAWA  CAW  NBP  108.10  3.000
 F46  HAW   CAW  NBP  112.29  3.000
 F46  HAWA  CAW  CAT  108.75  3.000
 F46  HAW   CAW  CAT  106.70  3.000
 F46  NBP   CAW  CAT  114.32  3.000
 F46  HAXA  CAX  HAX  107.59  3.000
 F46  HAXA  CAX  CBK  110.61  3.000
 F46  HAX   CAX  CBK  111.85  3.000
 F46  HAXA  CAX  OBC  105.92  3.000
 F46  HAX   CAX  OBC  109.85  3.000
 F46  CBK   CAX  OBC  110.79  3.000
 F46  HNAY  NAY  CBL  115.10  3.000
 F46  HNAY  NAY  CBD  116.41  3.000
 F46  CBL   NAY  CBD  128.49  3.000
 F46  CAS   OBA  CAR  110.62  3.000
 F46  CBM   OBC  CAX  118.31  3.000
 F46  CBJ   CBD  NAY  114.87  3.000
 F46  CBJ   CBD  OAA  121.32  3.000
 F46  NAY   CBD  OAA  123.80  3.000
 F46  CBO   CBE  CBN  121.82  3.000
 F46  CBO   CBE  OAB  117.78  3.000
 F46  CBN   CBE  OAB  120.17  3.000
 F46  NAZ   CBF  CAO  117.35  3.000
 F46  NAZ   CBF  CAI  122.38  3.000
 F46  CAO   CBF  CAI  120.20  3.000
 F46  NAZ   CBG  CAP  118.13  3.000
 F46  NAZ   CBG  CAJ  123.74  3.000
 F46  CAP   CBG  CAJ  118.06  3.000
 F46  CBL   CBH  CAK  122.44  3.000
 F46  CBL   CBH  FAC  118.04  3.000
 F46  CAK   CBH  FAC  119.52  3.000
 F46  OBB   CBI  CAQ  116.17  3.000
 F46  OBB   CBI  CAL  124.51  3.000
 F46  CAQ   CBI  CAL  119.32  3.000
 F46  CBD   CBJ  CAH  122.79  3.000
 F46  CBD   CBJ  CAG  117.86  3.000
 F46  CAH   CBJ  CAG  119.31  3.000
 F46  CBO   CBK  CAX  119.94  3.000
 F46  CBO   CBK  CAM  118.83  3.000
 F46  CAX   CBK  CAM  121.23  3.000
 F46  CBH   CBL  NAY  117.35  3.000
 F46  CBH   CBL  CAO  117.42  3.000
 F46  NAY   CBL  CAO  125.23  3.000
 F46  CBN   CBM  OBC  125.23  3.000
 F46  CBN   CBM  CAP  120.76  3.000
 F46  OBC   CBM  CAP  114.00  3.000
 F46  CBM   CBN  CBE  128.12  3.000
 F46  CBM   CBN  CAN  115.90  3.000
 F46  CBE   CBN  CAN  115.76  3.000
 F46  CBK   CBO  CBE  122.65  3.000
 F46  CBK   CBO  CAQ  120.01  3.000
 F46  CBE   CBO  CAQ  117.29  3.000
 F46  CAW   NBP  CAV  113.34  3.000
 F46  CAW   NBP  CAU  110.81  3.000
 F46  CAV   NBP  CAU  109.66  3.000
 F46  HNAZ  NAZ  CBG  115.62  3.000
 F46  HNAZ  NAZ  CBF  115.40  3.000
 F46  CBG   NAZ  CBF  128.74  3.000
 F46  CBI   OBB  CAT  118.76  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
 F46  CONST_01  CBJ   CAG  CAE  CAD    0.00   0.0  0
 F46  CONST_02  CBJ   CAH  CAF  CAD    0.00   0.0  0
 F46  CONST_03  CAH   CAF  CAD  CAE    0.00   0.0  0
 F46  CONST_04  CAH   CBJ  CAG  CAE    0.00   0.0  0
 F46  CONST_05  CAG   CAE  CAD  CAF    0.00   0.0  0
 F46  CONST_06  CAG   CBJ  CAH  CAF    0.00   0.0  0
 F46  CONST_07  CBL   CBH  CAK  CAI    0.00   0.0  0
 F46  CONST_08  CBL   CAO  CBF  CAI    0.00   0.0  0
 F46  CONST_09  CBM   CAP  CBG  CAJ    0.00   0.0  0
 F46  CONST_10  CAO   CBF  CAI  CAK    0.00   0.0  0
 F46  CONST_11  CAO   CBL  CBH  CAK    0.00   0.0  0
 F46  CONST_12  CBO   CAQ  CBI  CAL    0.00   0.0  0
 F46  CONST_13  CAQ   CBI  CAL  CAM    0.00   0.0  0
 F46  CONST_14  CAP   CBG  CAJ  CAN    0.00   0.0  0
 F46  CONST_15  CBH   CAK  CAI  CBF    0.00   0.0  0
 F46  CONST_16  CBH   CBL  CAO  CBF    0.00   0.0  0
 F46  CONST_17  CBN   CAN  CAJ  CBG    0.00   0.0  0
 F46  CONST_18  CBK   CAM  CAL  CBI    0.00   0.0  0
 F46  CONST_19  CAI   CAK  CBH  FAC  180.00   0.0  0
 F46  CONST_20  CAO   CBL  CBH  FAC  180.00   0.0  0
 F46  CONST_21  CBD   CBJ  CAG  CAE  180.00   0.0  0
 F46  CONST_22  CBD   CBJ  CAH  CAF  180.00   0.0  0
 F46  CONST_23  NAZ   CBF  CAI  CAK  180.00   0.0  0
 F46  CONST_24  NAY   CBL  CBH  CAK  180.00   0.0  0
 F46  CONST_25  OBB   CBI  CAL  CAM  180.00   0.0  0
 F46  CONST_26  NAZ   CBG  CAJ  CAN  180.00   0.0  0
 F46  CONST_27  CBF   CAO  CBL  NAY  180.00   0.0  0
 F46  CONST_28  CBL   CAO  CBF  NAZ  180.00   0.0  0
 F46  CONST_29  CBM   CAP  CBG  NAZ  180.00   0.0  0
 F46  CONST_30  CBO   CAQ  CBI  OBB  180.00   0.0  0
 F46  CONST_31  HAG   CAG  CAE  CAD  180.00   0.0  0
 F46  CONST_32  HAH   CAH  CAF  CAD  180.00   0.0  0
 F46  CONST_33  HAF   CAF  CAD  CAE  180.00   0.0  0
 F46  CONST_34  HAE   CAE  CAD  CAF  180.00   0.0  0
 F46  CONST_35  HAD   CAD  CAE  CAG  180.00   0.0  0
 F46  CONST_36  HAO   CAO  CBF  CAI  180.00   0.0  0
 F46  CONST_37  HAP   CAP  CBG  CAJ  180.00   0.0  0
 F46  CONST_38  HAQ   CAQ  CBI  CAL  180.00   0.0  0
 F46  CONST_39  HAI   CAI  CBF  CAO  180.00   0.0  0
 F46  CONST_40  HAJ   CAJ  CBG  CAP  180.00   0.0  0
 F46  CONST_41  HAL   CAL  CBI  CAQ  180.00   0.0  0
 F46  CONST_42  HAK   CAK  CAI  CBF  180.00   0.0  0
 F46  CONST_43  HAN   CAN  CAJ  CBG  180.00   0.0  0
 F46  CONST_44  HAM   CAM  CAL  CBI  180.00   0.0  0
 F46  CONST_45  CBL   NAY  CBD  CBJ  180.00   0.0  0
 F46  CONST_46  CBD   NAY  CBL  CAO    0.00   0.0  0
 F46  CONST_47  CBH   CBL  NAY  CBD  180.00   0.0  0
 F46  CONST_48  HNAY  NAY  CBL  CAO  180.00   0.0  0
 F46  CONST_49  CBL   NAY  CBD  OAA    0.00   0.0  0
 F46  Var_01    CAV   NBP  CAU  CAR  -56.27  30.0  1
 F46  Var_02    CAV   CAS  OBA  CAR   57.29  30.0  1
 F46  Var_03    CAU   NBP  CAV  CAS   56.13  30.0  1
 F46  Var_04    CAU   CAR  OBA  CAS  -57.25  30.0  1
 F46  Var_05    NBP   CAU  CAR  OBA   57.26  30.0  1
 F46  Var_06    NBP   CAV  CAS  OBA  -57.18  30.0  1
 F46  Var_07    CBG   NAZ  CBF  CAI   39.88  30.0  3
 F46  Var_08    CBF   NAZ  CBG  CAJ    9.17  30.0  3
 F46  Var_09    CAG   CBJ  CBD  OAA   26.62  30.0  2
 F46  Var_10    NBP   CAW  CAT  OBB   58.26  30.0  3
 F46  Var_11    HAT   CAT  OBB  CBI   62.44  30.0  1

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
 F46  plan-1  CAD   0.020
 F46  plan-1  CAE   0.020
 F46  plan-1  CAF   0.020
 F46  plan-1  CAG   0.020
 F46  plan-1  CAH   0.020
 F46  plan-1  CBD   0.020
 F46  plan-1  CBJ   0.020
 F46  plan-1  HAD   0.020
 F46  plan-1  HAE   0.020
 F46  plan-1  HAF   0.020
 F46  plan-1  HAG   0.020
 F46  plan-1  HAH   0.020
 F46  plan-2  CAI   0.020
 F46  plan-2  CAK   0.020
 F46  plan-2  CAO   0.020
 F46  plan-2  NAY   0.020
 F46  plan-2  CBF   0.020
 F46  plan-2  CBH   0.020
 F46  plan-2  CBL   0.020
 F46  plan-2  HAI   0.020
 F46  plan-2  HAK   0.020
 F46  plan-2  HAO   0.020
 F46  plan-2  FAC   0.020
 F46  plan-2  NAZ   0.020
 F46  plan-3  CAJ   0.020
 F46  plan-3  CAN   0.020
 F46  plan-3  CAP   0.020
 F46  plan-3  OBC   0.020
 F46  plan-3  CBE   0.020
 F46  plan-3  CBG   0.020
 F46  plan-3  CBM   0.020
 F46  plan-3  CBN   0.020
 F46  plan-3  HAJ   0.020
 F46  plan-3  HAN   0.020
 F46  plan-3  HAP   0.020
 F46  plan-3  NAZ   0.020
 F46  plan-4  CAL   0.020
 F46  plan-4  CAM   0.020
 F46  plan-4  CAQ   0.020
 F46  plan-4  CAX   0.020
 F46  plan-4  CBE   0.020
 F46  plan-4  CBI   0.020
 F46  plan-4  CBK   0.020
 F46  plan-4  CBO   0.020
 F46  plan-4  HAL   0.020
 F46  plan-4  HAM   0.020
 F46  plan-4  HAQ   0.020
 F46  plan-4  OBB   0.020
 F46  plan-5  OAA   0.020
 F46  plan-5  NAY   0.020
 F46  plan-5  CBD   0.020
 F46  plan-5  CBJ   0.020
 F46  plan-5  CBL   0.020
 F46  plan-5  HNAY  0.020
 F46  plan-6  CBE   0.020
 F46  plan-6  CBN   0.020
 F46  plan-6  CBO   0.020
 F46  plan-6  OAB   0.020

