# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 14:28:13 2020
#   Inital geometry file: a 236 line input string
#   Ligand name: 4-[4-[3-[[3,4-bis(oxidanyl)phenyl]carbonylamino]propylamino]butylamino]-2-[2-[4-[3-[[3,4-bis(oxidanyl)phenyl]carbonylamino]propylamino]butylamino]-2-oxidanylidene-ethyl]-2-oxidanyl-4-oxidanylidene-butanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C(O)(CC(=O)NCCCCNCCCNC(=O)c1ccc(O)c(O)c1)CC(=O)NCCCCNCCCNC(=O)c2ccc(O)c(O)c2
#
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
 F8W  F8W  '4-[4-[3-[[3,4-bis(oxidanyl)phenyl]carbonylamino]propylamino]butylamino]-2-[2-[4-[3-[[3,4-bis(oxidanyl)phenyl]carbonylamino]propylamino]butylamino]-2-oxidanylidene-ethyl]-2-oxidanyl-4-oxidanylidene-butanoic acid'  ligand  100  51  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_F8W
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
 F8W  CAD  C  CR16   0  -0.369  -16.0203   4.0981  -0.6686
 F8W  CAE  C  CR6    0   0.314  -17.3295   3.9766  -1.0941
 F8W  OAH  O  OH1    0  -0.633  -18.0767   5.0896  -1.2411
 F8W  CAF  C  CR6    0   0.263  -17.8515   2.7015  -1.3619
 F8W  OAG  O  OH1    0  -0.636  -19.1354   2.6585  -1.7683
 F8W  CAA  C  CR16   0  -0.361  -17.0497   1.5836  -1.1979
 F8W  CAB  C  CR16   0  -0.309  -15.7322   1.7161  -0.7829
 F8W  CAC  C  CR6    0  -0.046  -15.2044   2.9755  -0.5233
 F8W  CAI  C  C      0   0.534  -13.8021   3.1868  -0.0597
 F8W  OAK  O  O      0  -0.497  -13.4826   4.1860   0.5740
 F8W  NAJ  N  NH1    0  -0.660  -12.9201   2.2250  -0.3764
 F8W  CAL  C  CH2    0  -0.238  -11.5230   2.2966  -0.0035
 F8W  CAM  C  CH2    0  -0.499  -10.8222   0.9819  -0.3039
 F8W  CAN  C  CH2    0  -0.250   -9.3501   1.0400   0.0701
 F8W  NAO  N  NH1    0  -0.601   -8.6842  -0.2152  -0.2166
 F8W  CAP  C  CH2    0  -0.249   -7.2887  -0.2089   0.1786
 F8W  CAQ  C  CH2    0  -0.445   -6.6238  -1.5468  -0.1042
 F8W  CAR  C  CH2    0  -0.476   -5.1824  -1.5874   0.3829
 F8W  CAS  C  CH2    0  -0.235   -4.5195  -2.9244   0.0913
 F8W  NAT  N  NH1    0  -0.637   -3.2039  -2.9846   0.6915
 F8W  CAU  C  C      0   0.545   -2.5101  -4.1254   0.8279
 F8W  OAX  O  O      0  -0.505   -2.9371  -5.2010   0.4271
 F8W  CAV  C  CH2    0  -0.580   -1.1721  -3.9930   1.5195
 F8W  CAW  C  CT     0   0.097    0.0040  -3.9860   0.5239
 F8W  CBW  C  C      0   0.443    0.0443  -5.3464  -0.2283
 F8W  OBY  O  OC    -1  -0.619    0.2697  -6.3373   0.4931
 F8W  OBX  O  O      0  -0.603   -0.1713  -5.3349  -1.4483
 F8W  OAY  O  OH1    0  -0.665   -0.1599  -2.9486  -0.4174
 F8W  CAZ  C  CH2    0  -0.592    1.2942  -3.7691   1.3274
 F8W  CBA  C  C      0   0.555    2.4978  -3.5768   0.4331
 F8W  OBD  O  O      0  -0.501    2.8591  -4.4320  -0.3648
 F8W  NBB  N  NH1    0  -0.641    3.1482  -2.4121   0.5948
 F8W  CBC  C  CH2    0  -0.247    4.3421  -2.0425  -0.1328
 F8W  CBE  C  CH2    0  -0.459    5.2693  -1.1938   0.7233
 F8W  CBF  C  CH2    0  -0.448    6.5478  -0.8260  -0.0179
 F8W  CBG  C  CH2    0  -0.249    7.4795   0.0282   0.8261
 F8W  NBH  N  NH1    0  -0.599    8.7058   0.3376   0.1160
 F8W  CBI  C  CH2    0  -0.256    9.6050   1.1725   0.8878
 F8W  CBJ  C  CH2    0  -0.454   10.8794   1.4792   0.1166
 F8W  CBK  C  CH2    0  -0.281   11.8160   2.3729   0.9208
 F8W  NBL  N  NH1    0  -0.651   13.0286   2.7125   0.2102
 F8W  CBM  C  C      0   0.531   14.1346   1.9512   0.2300
 F8W  OBO  O  O      0  -0.497   14.2356   0.9459   0.9243
 F8W  CBN  C  CR6    0  -0.045   15.2654   2.4110  -0.6287
 F8W  CBT  C  CR16   0  -0.402   16.5551   2.0089  -0.2773
 F8W  CBS  C  CR6    0   0.281   17.6465   2.3961  -1.0295
 F8W  OBU  O  OH1    0  -0.643   18.9234   2.0606  -0.7416
 F8W  CBR  C  CR6    0   0.299   17.4639   3.1856  -2.1759
 F8W  OBV  O  OH1    0  -0.625   18.5017   3.5779  -2.9350
 F8W  CBQ  C  CR16   0  -0.331   16.1806   3.5641  -2.5377
 F8W  CBP  C  CR16   0  -0.310   15.0887   3.1832  -1.7709
 F8W  H1   H  HCR6   0   0.266  -15.6293   5.0855  -0.4580
 F8W  H2   H  HOH1   0   0.474  -18.9616   4.8669  -1.5527
 F8W  H3   H  HOH1   0   0.486  -19.4162   1.7522  -1.9382
 F8W  H4   H  HCR6   0   0.281  -17.4573   0.5983  -1.3911
 F8W  H5   H  HCR6   0   0.257  -15.1446   0.8182  -0.6430
 F8W  H6   H  HNH1   0   0.404  -13.1860   1.5144  -1.0386
 F8W  H7   H  HCH2   0   0.230  -11.0257   3.1130  -0.5377
 F8W  H8   H  HCH2   0   0.236  -11.4471   2.5242   1.0618
 F8W  H9   H  HCH2   0   0.235  -11.3110   0.1742   0.2501
 F8W  H10  H  HCH2   0   0.235  -10.9142   0.7423  -1.3675
 F8W  H11  H  HCH2   0   0.219   -8.8592   1.8295  -0.5080
 F8W  H12  H  HCH2   0   0.190   -9.2552   1.3342   1.1287
 F8W  H13  H  HNH1   0   0.336   -9.1575  -0.9548   0.2911
 F8W  H15  H  HCH2   0   0.216   -6.7761   0.5782  -0.3839
 F8W  H16  H  HCH2   0   0.186   -7.1575   0.0446   1.2440
 F8W  H17  H  HCH2   0   0.220   -7.1899  -2.3441   0.3898
 F8W  H18  H  HCH2   0   0.224   -6.6671  -1.7534  -1.1775
 F8W  H19  H  HCH2   0   0.231   -4.6092  -0.7813  -0.0867
 F8W  H20  H  HCH2   0   0.230   -5.1573  -1.4024   1.4614
 F8W  H21  H  HCH2   0   0.229   -5.1308  -3.7344   0.4965
 F8W  H22  H  HCH2   0   0.229   -4.4605  -3.0848  -0.9902
 F8W  H23  H  HNH1   0   0.395   -2.7851  -2.1218   0.9972
 F8W  H24  H  HCH2   0   0.247   -1.1450  -3.0785   2.1213
 F8W  H25  H  HCH2   0   0.267   -1.0538  -4.8304   2.2069
 F8W  H27  H  HOH1   0   0.433   -0.1894  -2.1111   0.0579
 F8W  H28  H  HCH2   0   0.242    1.1715  -2.9131   1.9989
 F8W  H29  H  HCH2   0   0.271    1.4727  -4.6372   1.9638
 F8W  H30  H  HNH1   0   0.394    2.7613  -1.7310   1.2278
 F8W  H31  H  HCH2   0   0.237    4.8521  -2.9554  -0.4408
 F8W  H32  H  HCH2   0   0.230    4.0825  -1.5009  -1.0490
 F8W  H33  H  HCH2   0   0.226    4.7511  -0.2811   1.0365
 F8W  H34  H  HCH2   0   0.229    5.5172  -1.7413   1.6374
 F8W  H35  H  HCH2   0   0.223    7.0727  -1.7359  -0.3237
 F8W  H36  H  HCH2   0   0.220    6.2952  -0.2889  -0.9389
 F8W  H37  H  HCH2   0   0.186    6.9441   0.9339   1.1573
 F8W  H38  H  HCH2   0   0.215    7.7422  -0.5164   1.7389
 F8W  H39  H  HNH1   0   0.335    8.4680   0.8244  -0.7414
 F8W  H41  H  HCH2   0   0.187    9.1338   2.1179   1.2056
 F8W  H42  H  HCH2   0   0.218    9.8596   0.6392   1.8098
 F8W  H43  H  HCH2   0   0.231   11.3873   0.5457  -0.1380
 F8W  H44  H  HCH2   0   0.224   10.6303   1.9768  -0.8261
 F8W  H45  H  HCH2   0   0.247   11.3135   3.3074   1.1744
 F8W  H46  H  HCH2   0   0.240   12.0799   1.8898   1.8622
 F8W  H47  H  HNH1   0   0.406   13.0204   3.5578  -0.3354
 F8W  H48  H  HCR6   0   0.274   16.7056   1.3924   0.6016
 F8W  H49  H  HOH1   0   0.483   18.9688   1.5259   0.0588
 F8W  H50  H  HOH1   0   0.476   19.3342   3.2529  -2.5712
 F8W  H51  H  HCR6   0   0.272   16.0380   4.1572  -3.4322
 F8W  H52  H  HCR6   0   0.255   14.1017   3.4763  -2.1042

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
 F8W  CAM  CAN  single    1.520  0.020  1.520
 F8W  CAM  CAL  single    1.520  0.020  1.520
 F8W  CAN  NAO  single    1.450  0.020  1.450
 F8W  CAL  NAJ  single    1.448  0.020  1.448
 F8W  NAO  CAP  single    1.450  0.020  1.450
 F8W  NAJ  CAI  single    1.343  0.020  1.343
 F8W  CAP  CAQ  single    1.521  0.020  1.521
 F8W  OAK  CAI  double    1.226  0.020  1.226
 F8W  CAI  CAC  single    1.492  0.020  1.492
 F8W  CAQ  CAR  single    1.522  0.020  1.522
 F8W  CAC  CAD  aromatic  1.395  0.020  1.395
 F8W  CAC  CAB  aromatic  1.390  0.020  1.390
 F8W  CAR  CAS  single    1.520  0.020  1.520
 F8W  CAD  CAE  aromatic  1.382  0.020  1.382
 F8W  CAB  CAA  aromatic  1.388  0.020  1.388
 F8W  CAS  NAT  single    1.447  0.020  1.447
 F8W  CAE  OAH  single    1.349  0.020  1.349
 F8W  CAE  CAF  aromatic  1.404  0.020  1.404
 F8W  CAA  CAF  aromatic  1.385  0.020  1.385
 F8W  CAF  OAG  single    1.347  0.020  1.347
 F8W  NAT  CAU  single    1.342  0.020  1.342
 F8W  CAU  OAX  double    1.225  0.020  1.225
 F8W  CAU  CAV  single    1.512  0.020  1.512
 F8W  OBX  CBW  deloc     1.239  0.020  1.239
 F8W  OBU  CBS  single    1.351  0.020  1.351
 F8W  OBV  CBR  single    1.344  0.020  1.344
 F8W  CBS  CBR  aromatic  1.404  0.020  1.404
 F8W  CBS  CBT  aromatic  1.381  0.020  1.381
 F8W  CBW  CAW  single    1.555  0.020  1.555
 F8W  CBW  OBY  deloc     1.246  0.020  1.246
 F8W  CAV  CAW  single    1.541  0.020  1.541
 F8W  CBR  CBQ  aromatic  1.386  0.020  1.386
 F8W  CBT  CBN  aromatic  1.396  0.020  1.396
 F8W  CAZ  CAW  single    1.535  0.020  1.535
 F8W  CAZ  CBA  single    1.512  0.020  1.512
 F8W  NBB  CBC  single    1.446  0.020  1.446
 F8W  NBB  CBA  single    1.344  0.020  1.344
 F8W  CBQ  CBP  aromatic  1.388  0.020  1.388
 F8W  CAW  OAY  single    1.410  0.020  1.410
 F8W  CBN  CBP  aromatic  1.390  0.020  1.390
 F8W  CBN  CBM  single    1.492  0.020  1.492
 F8W  CBC  CBE  single    1.521  0.020  1.521
 F8W  CBA  OBD  double    1.224  0.020  1.224
 F8W  NBL  CBM  single    1.343  0.020  1.343
 F8W  NBL  CBK  single    1.446  0.020  1.446
 F8W  CBM  OBO  double    1.226  0.020  1.226
 F8W  CBK  CBJ  single    1.524  0.020  1.524
 F8W  CBE  CBF  single    1.523  0.020  1.523
 F8W  CBF  CBG  single    1.520  0.020  1.520
 F8W  CBJ  CBI  single    1.521  0.020  1.521
 F8W  CBI  NBH  single    1.450  0.020  1.450
 F8W  CBG  NBH  single    1.450  0.020  1.450
 F8W  CAD  H1   single    0.930  0.020  1.080
 F8W  OAH  H2   single    0.850  0.020  0.980
 F8W  OAG  H3   single    0.850  0.020  0.980
 F8W  CAA  H4   single    0.930  0.020  1.080
 F8W  CAB  H5   single    0.930  0.020  1.080
 F8W  NAJ  H6   single    0.860  0.020  1.020
 F8W  CAL  H7   single    0.970  0.020  1.090
 F8W  CAL  H8   single    0.970  0.020  1.090
 F8W  CAM  H9   single    0.970  0.020  1.090
 F8W  CAM  H10  single    0.970  0.020  1.090
 F8W  CAN  H11  single    0.970  0.020  1.090
 F8W  CAN  H12  single    0.970  0.020  1.090
 F8W  NAO  H13  single    0.890  0.020  1.040
 F8W  CAP  H15  single    0.970  0.020  1.090
 F8W  CAP  H16  single    0.970  0.020  1.090
 F8W  CAQ  H17  single    0.970  0.020  1.090
 F8W  CAQ  H18  single    0.970  0.020  1.090
 F8W  CAR  H19  single    0.970  0.020  1.090
 F8W  CAR  H20  single    0.970  0.020  1.090
 F8W  CAS  H21  single    0.970  0.020  1.090
 F8W  CAS  H22  single    0.970  0.020  1.090
 F8W  NAT  H23  single    0.860  0.020  1.020
 F8W  CAV  H24  single    0.970  0.020  1.090
 F8W  CAV  H25  single    0.970  0.020  1.090
 F8W  OAY  H27  single    0.850  0.020  0.980
 F8W  CAZ  H28  single    0.970  0.020  1.090
 F8W  CAZ  H29  single    0.970  0.020  1.090
 F8W  NBB  H30  single    0.860  0.020  1.020
 F8W  CBC  H31  single    0.970  0.020  1.090
 F8W  CBC  H32  single    0.970  0.020  1.090
 F8W  CBE  H33  single    0.970  0.020  1.090
 F8W  CBE  H34  single    0.970  0.020  1.090
 F8W  CBF  H35  single    0.970  0.020  1.090
 F8W  CBF  H36  single    0.970  0.020  1.090
 F8W  CBG  H37  single    0.970  0.020  1.090
 F8W  CBG  H38  single    0.970  0.020  1.090
 F8W  NBH  H39  single    0.890  0.020  1.040
 F8W  CBI  H41  single    0.970  0.020  1.090
 F8W  CBI  H42  single    0.970  0.020  1.090
 F8W  CBJ  H43  single    0.970  0.020  1.090
 F8W  CBJ  H44  single    0.970  0.020  1.090
 F8W  CBK  H45  single    0.970  0.020  1.090
 F8W  CBK  H46  single    0.970  0.020  1.090
 F8W  NBL  H47  single    0.860  0.020  1.020
 F8W  CBT  H48  single    0.930  0.020  1.080
 F8W  OBU  H49  single    0.850  0.020  0.980
 F8W  OBV  H50  single    0.850  0.020  0.980
 F8W  CBQ  H51  single    0.930  0.020  1.080
 F8W  CBP  H52  single    0.930  0.020  1.080

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
 F8W  H1   CAD  CAC  120.15  3.000
 F8W  H1   CAD  CAE  118.83  3.000
 F8W  CAC  CAD  CAE  121.02  3.000
 F8W  CAF  CAE  OAH  121.53  3.000
 F8W  CAF  CAE  CAD  119.40  3.000
 F8W  OAH  CAE  CAD  119.07  3.000
 F8W  H2   OAH  CAE  110.68  3.000
 F8W  CAA  CAF  OAG  124.15  3.000
 F8W  OAG  CAF  CAE  116.16  3.000
 F8W  CAA  CAF  CAE  119.69  3.000
 F8W  H3   OAG  CAF  111.14  3.000
 F8W  H4   CAA  CAB  119.82  3.000
 F8W  H4   CAA  CAF  119.66  3.000
 F8W  CAB  CAA  CAF  120.52  3.000
 F8W  H5   CAB  CAC  121.43  3.000
 F8W  H5   CAB  CAA  118.36  3.000
 F8W  CAC  CAB  CAA  120.19  3.000
 F8W  CAI  CAC  CAB  122.90  3.000
 F8W  CAB  CAC  CAD  119.18  3.000
 F8W  CAI  CAC  CAD  117.90  3.000
 F8W  NAJ  CAI  OAK  122.32  3.000
 F8W  OAK  CAI  CAC  121.41  3.000
 F8W  NAJ  CAI  CAC  116.27  3.000
 F8W  H6   NAJ  CAL  117.33  3.000
 F8W  H6   NAJ  CAI  119.14  3.000
 F8W  CAL  NAJ  CAI  122.53  3.000
 F8W  H8   CAL  H7   106.79  3.000
 F8W  H8   CAL  CAM  109.94  3.000
 F8W  H7   CAL  CAM  109.82  3.000
 F8W  H8   CAL  NAJ  109.19  3.000
 F8W  H7   CAL  NAJ  110.45  3.000
 F8W  CAM  CAL  NAJ  110.57  3.000
 F8W  H10  CAM  H9   107.02  3.000
 F8W  H10  CAM  CAN  109.21  3.000
 F8W  H9   CAM  CAN  109.64  3.000
 F8W  H10  CAM  CAL  110.05  3.000
 F8W  H9   CAM  CAL  109.41  3.000
 F8W  CAN  CAM  CAL  111.40  3.000
 F8W  H12  CAN  H11  106.02  3.000
 F8W  H12  CAN  NAO  112.42  3.000
 F8W  H11  CAN  NAO  108.30  3.000
 F8W  H12  CAN  CAM  109.25  3.000
 F8W  H11  CAN  CAM  109.38  3.000
 F8W  NAO  CAN  CAM  111.29  3.000
 F8W  H13  NAO  CAP  108.40  3.000
 F8W  H13  NAO  CAN  108.55  3.000
 F8W  CAP  NAO  CAN  112.60  3.000
 F8W  H16  CAP  H15  105.98  3.000
 F8W  H16  CAP  CAQ  109.26  3.000
 F8W  H15  CAP  CAQ  109.40  3.000
 F8W  H16  CAP  NAO  112.25  3.000
 F8W  H15  CAP  NAO  108.28  3.000
 F8W  CAQ  CAP  NAO  111.48  3.000
 F8W  H18  CAQ  H17  106.53  3.000
 F8W  H18  CAQ  CAR  110.27  3.000
 F8W  H17  CAQ  CAR  109.00  3.000
 F8W  H18  CAQ  CAP  109.35  3.000
 F8W  H17  CAQ  CAP  109.30  3.000
 F8W  CAR  CAQ  CAP  112.22  3.000
 F8W  H20  CAR  H19  106.63  3.000
 F8W  H20  CAR  CAS  109.12  3.000
 F8W  H19  CAR  CAS  109.68  3.000
 F8W  H20  CAR  CAQ  109.42  3.000
 F8W  H19  CAR  CAQ  109.81  3.000
 F8W  CAS  CAR  CAQ  112.02  3.000
 F8W  H22  CAS  H21  106.72  3.000
 F8W  H22  CAS  NAT  110.76  3.000
 F8W  H21  CAS  NAT  108.90  3.000
 F8W  H22  CAS  CAR  109.98  3.000
 F8W  H21  CAS  CAR  109.68  3.000
 F8W  NAT  CAS  CAR  110.70  3.000
 F8W  H23  NAT  CAU  118.85  3.000
 F8W  H23  NAT  CAS  117.93  3.000
 F8W  CAU  NAT  CAS  123.19  3.000
 F8W  CAV  CAU  OAX  122.35  3.000
 F8W  CAV  CAU  NAT  115.44  3.000
 F8W  OAX  CAU  NAT  122.21  3.000
 F8W  H25  CAV  H24  107.00  3.000
 F8W  H25  CAV  CAW  109.16  3.000
 F8W  H24  CAV  CAW  109.41  3.000
 F8W  H25  CAV  CAU  108.50  3.000
 F8W  H24  CAV  CAU  110.27  3.000
 F8W  CAW  CAV  CAU  112.35  3.000
 F8W  CAZ  CAW  OAY  110.06  3.000
 F8W  OAY  CAW  CBW  108.89  3.000
 F8W  CAZ  CAW  CBW  110.79  3.000
 F8W  OAY  CAW  CAV  110.23  3.000
 F8W  CAZ  CAW  CAV  107.69  3.000
 F8W  CBW  CAW  CAV  109.16  3.000
 F8W  OBX  CBW  OBY  127.51  3.000
 F8W  OBY  CBW  CAW  114.85  3.000
 F8W  OBX  CBW  CAW  117.62  3.000
 F8W  H27  OAY  CAW  108.28  3.000
 F8W  H29  CAZ  H28  106.42  3.000
 F8W  H29  CAZ  CBA  108.43  3.000
 F8W  H28  CAZ  CBA  110.65  3.000
 F8W  H29  CAZ  CAW  109.29  3.000
 F8W  H28  CAZ  CAW  109.70  3.000
 F8W  CBA  CAZ  CAW  112.17  3.000
 F8W  NBB  CBA  OBD  122.76  3.000
 F8W  OBD  CBA  CAZ  122.12  3.000
 F8W  NBB  CBA  CAZ  115.11  3.000
 F8W  H30  NBB  CBC  117.42  3.000
 F8W  H30  NBB  CBA  118.42  3.000
 F8W  CBC  NBB  CBA  124.09  3.000
 F8W  H32  CBC  H31  106.77  3.000
 F8W  H32  CBC  CBE  109.84  3.000
 F8W  H31  CBC  CBE  109.95  3.000
 F8W  H32  CBC  NBB  110.58  3.000
 F8W  H31  CBC  NBB  108.32  3.000
 F8W  CBE  CBC  NBB  111.27  3.000
 F8W  H34  CBE  H33  106.58  3.000
 F8W  H34  CBE  CBF  109.71  3.000
 F8W  H33  CBE  CBF  109.58  3.000
 F8W  H34  CBE  CBC  109.22  3.000
 F8W  H33  CBE  CBC  109.73  3.000
 F8W  CBF  CBE  CBC  111.88  3.000
 F8W  H36  CBF  H35  106.46  3.000
 F8W  H36  CBF  CBG  109.43  3.000
 F8W  H35  CBF  CBG  109.18  3.000
 F8W  H36  CBF  CBE  109.51  3.000
 F8W  H35  CBF  CBE  109.75  3.000
 F8W  CBG  CBF  CBE  112.34  3.000
 F8W  H38  CBG  H37  105.94  3.000
 F8W  H38  CBG  NBH  108.14  3.000
 F8W  H37  CBG  NBH  112.47  3.000
 F8W  H38  CBG  CBF  109.30  3.000
 F8W  H37  CBG  CBF  109.31  3.000
 F8W  NBH  CBG  CBF  111.48  3.000
 F8W  H39  NBH  CBI  108.61  3.000
 F8W  H39  NBH  CBG  108.55  3.000
 F8W  CBI  NBH  CBG  112.74  3.000
 F8W  H42  CBI  H41  105.91  3.000
 F8W  H42  CBI  CBJ  109.29  3.000
 F8W  H41  CBI  CBJ  109.34  3.000
 F8W  H42  CBI  NBH  108.18  3.000
 F8W  H41  CBI  NBH  112.46  3.000
 F8W  CBJ  CBI  NBH  111.46  3.000
 F8W  H44  CBJ  H43  107.07  3.000
 F8W  H44  CBJ  CBK  109.12  3.000
 F8W  H43  CBJ  CBK  109.77  3.000
 F8W  H44  CBJ  CBI  109.74  3.000
 F8W  H43  CBJ  CBI  109.60  3.000
 F8W  CBK  CBJ  CBI  111.45  3.000
 F8W  H46  CBK  H45  106.87  3.000
 F8W  H46  CBK  NBL  108.98  3.000
 F8W  H45  CBK  NBL  107.42  3.000
 F8W  H46  CBK  CBJ  110.15  3.000
 F8W  H45  CBK  CBJ  109.99  3.000
 F8W  NBL  CBK  CBJ  113.19  3.000
 F8W  H47  NBL  CBM  119.41  3.000
 F8W  H47  NBL  CBK  117.19  3.000
 F8W  CBM  NBL  CBK  123.39  3.000
 F8W  CBN  CBM  OBO  121.07  3.000
 F8W  OBO  CBM  NBL  122.76  3.000
 F8W  CBN  CBM  NBL  116.16  3.000
 F8W  CBP  CBN  CBT  118.97  3.000
 F8W  CBP  CBN  CBM  123.20  3.000
 F8W  CBT  CBN  CBM  117.80  3.000
 F8W  H48  CBT  CBS  119.43  3.000
 F8W  H48  CBT  CBN  119.75  3.000
 F8W  CBS  CBT  CBN  120.82  3.000
 F8W  CBR  CBS  OBU  115.88  3.000
 F8W  CBR  CBS  CBT  119.98  3.000
 F8W  OBU  CBS  CBT  124.14  3.000
 F8W  H49  OBU  CBS  111.05  3.000
 F8W  CBQ  CBR  OBV  119.19  3.000
 F8W  CBQ  CBR  CBS  119.15  3.000
 F8W  OBV  CBR  CBS  121.65  3.000
 F8W  H50  OBV  CBR  110.79  3.000
 F8W  H51  CBQ  CBP  120.22  3.000
 F8W  H51  CBQ  CBR  119.16  3.000
 F8W  CBP  CBQ  CBR  120.62  3.000
 F8W  H52  CBP  CBQ  118.24  3.000
 F8W  H52  CBP  CBN  121.29  3.000
 F8W  CBQ  CBP  CBN  120.43  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
 F8W  CONST_01  CAA  CAB  CAC  CAD     0.00   0.0  0
 F8W  CONST_02  CAA  CAF  CAE  CAD     0.00   0.0  0
 F8W  CONST_03  CAB  CAC  CAD  CAE     0.00   0.0  0
 F8W  CONST_04  CAB  CAA  CAF  CAE     0.00   0.0  0
 F8W  CONST_05  CAC  CAD  CAE  CAF     0.00   0.0  0
 F8W  CONST_06  CAC  CAB  CAA  CAF     0.00   0.0  0
 F8W  CONST_07  CBR  CBS  CBT  CBN     0.00   0.0  0
 F8W  CONST_08  CBR  CBQ  CBP  CBN     0.00   0.0  0
 F8W  CONST_09  CBQ  CBR  CBS  CBT     0.00   0.0  0
 F8W  CONST_10  CBQ  CBP  CBN  CBT     0.00   0.0  0
 F8W  CONST_11  CBP  CBQ  CBR  CBS     0.00   0.0  0
 F8W  CONST_12  CBP  CBN  CBT  CBS     0.00   0.0  0
 F8W  CONST_13  OAG  CAF  CAE  CAD   180.00   0.0  0
 F8W  CONST_14  CAI  CAC  CAD  CAE   180.00   0.0  0
 F8W  CONST_15  CAC  CAD  CAE  OAH   180.00   0.0  0
 F8W  CONST_16  CAA  CAF  CAE  OAH   180.00   0.0  0
 F8W  CONST_17  CAB  CAA  CAF  OAG   180.00   0.0  0
 F8W  CONST_18  CAI  CAC  CAB  CAA   180.00   0.0  0
 F8W  CONST_19  CBS  CBT  CBN  CBM   180.00   0.0  0
 F8W  CONST_20  CBQ  CBP  CBN  CBM   180.00   0.0  0
 F8W  CONST_21  OBU  CBS  CBT  CBN   180.00   0.0  0
 F8W  CONST_22  OBV  CBR  CBS  CBT   180.00   0.0  0
 F8W  CONST_23  CBQ  CBR  CBS  OBU   180.00   0.0  0
 F8W  CONST_24  CBP  CBQ  CBR  OBV   180.00   0.0  0
 F8W  CONST_25  H5   CAB  CAC  CAD   180.00   0.0  0
 F8W  CONST_26  H4   CAA  CAF  CAE   180.00   0.0  0
 F8W  CONST_27  H1   CAD  CAE  CAF   180.00   0.0  0
 F8W  CONST_28  H51  CBQ  CBP  CBN   180.00   0.0  0
 F8W  CONST_29  H52  CBP  CBN  CBT   180.00   0.0  0
 F8W  CONST_30  H48  CBT  CBS  CBR   180.00   0.0  0
 F8W  CONST_31  CAL  NAJ  CAI  CAC   180.00   0.0  0
 F8W  CONST_32  CBN  CBM  NBL  CBK   180.00   0.0  0
 F8W  CONST_33  H6   NAJ  CAI  CAC     0.00   0.0  0
 F8W  CONST_34  H47  NBL  CBM  CBN     0.00   0.0  0
 F8W  CONST_35  CAL  NAJ  CAI  OAK     0.00   0.0  0
 F8W  CONST_36  OAX  CAU  NAT  CAS     0.00   0.0  0
 F8W  CONST_37  CAV  CAU  NAT  CAS   180.00   0.0  0
 F8W  CONST_38  CBC  NBB  CBA  CAZ   180.00   0.0  0
 F8W  CONST_39  CBC  NBB  CBA  OBD     0.00   0.0  0
 F8W  CONST_40  OBO  CBM  NBL  CBK     0.00   0.0  0
 F8W  CONST_41  H23  NAT  CAU  OAX   180.00   0.0  0
 F8W  CONST_42  H30  NBB  CBA  CAZ     0.00   0.0  0
 F8W  Var_01    NAJ  CAI  CAC  CAD  -156.84  30.0  2
 F8W  Var_02    CBT  CBN  CBM  NBL   155.48  30.0  2
 F8W  Var_03    CAM  CAL  NAJ  CAI   171.22  30.0  1
 F8W  Var_04    CAN  CAM  CAL  NAJ   179.53  30.0  1
 F8W  Var_05    NAO  CAN  CAM  CAL   179.97  30.0  3
 F8W  Var_06    CAP  NAO  CAN  CAM  -177.72  30.0  3
 F8W  Var_07    CAQ  CAP  NAO  CAN   178.70  30.0  3
 F8W  Var_08    CAR  CAQ  CAP  NAO  -176.46  30.0  3
 F8W  Var_09    CAS  CAR  CAQ  CAP  -179.69  30.0  3
 F8W  Var_10    NAT  CAS  CAR  CAQ  -173.82  30.0  3
 F8W  Var_11    CAU  NAT  CAS  CAR   166.06  30.0  3
 F8W  Var_12    CAW  CAV  CAU  NAT  -101.16  30.0  3
 F8W  Var_13    CBW  CAW  CAV  CAU   -62.77  30.0  3
 F8W  Var_14    OBX  CBW  CAW  CAV   114.81  30.0  2
 F8W  Var_15    CBA  CAZ  CAW  CAV  -173.04  30.0  1
 F8W  Var_16    NBB  CBA  CAZ  CAW   121.01  30.0  3
 F8W  Var_17    CBE  CBC  NBB  CBA  -146.46  30.0  3
 F8W  Var_18    CBF  CBE  CBC  NBB   178.56  30.0  3
 F8W  Var_19    CBG  CBF  CBE  CBC   179.73  30.0  3
 F8W  Var_20    NBH  CBG  CBF  CBE   178.46  30.0  3
 F8W  Var_21    CBI  NBH  CBG  CBF   178.95  30.0  3
 F8W  Var_22    CBJ  CBI  NBH  CBG  -179.97  30.0  1
 F8W  Var_23    CBK  CBJ  CBI  NBH   179.21  30.0  1
 F8W  Var_24    NBL  CBK  CBJ  CBI  -178.73  30.0  1
 F8W  Var_25    CBM  NBL  CBK  CBJ   -87.37  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
 F8W  plan-1  CAD  0.020
 F8W  plan-1  CAE  0.020
 F8W  plan-1  OAH  0.020
 F8W  plan-1  CAF  0.020
 F8W  plan-1  OAG  0.020
 F8W  plan-1  CAA  0.020
 F8W  plan-1  CAB  0.020
 F8W  plan-1  CAC  0.020
 F8W  plan-1  CAI  0.020
 F8W  plan-1  H1   0.020
 F8W  plan-1  H4   0.020
 F8W  plan-1  H5   0.020
 F8W  plan-2  CAW  0.020
 F8W  plan-2  CBW  0.020
 F8W  plan-2  OBY  0.020
 F8W  plan-2  OBX  0.020
 F8W  plan-3  CBM  0.020
 F8W  plan-3  CBN  0.020
 F8W  plan-3  CBT  0.020
 F8W  plan-3  CBS  0.020
 F8W  plan-3  OBU  0.020
 F8W  plan-3  CBR  0.020
 F8W  plan-3  OBV  0.020
 F8W  plan-3  CBQ  0.020
 F8W  plan-3  CBP  0.020
 F8W  plan-3  H48  0.020
 F8W  plan-3  H51  0.020
 F8W  plan-3  H52  0.020
 F8W  plan-4  CAC  0.020
 F8W  plan-4  CAI  0.020
 F8W  plan-4  OAK  0.020
 F8W  plan-4  NAJ  0.020
 F8W  plan-4  CAL  0.020
 F8W  plan-4  H6   0.020
 F8W  plan-5  CAS  0.020
 F8W  plan-5  NAT  0.020
 F8W  plan-5  CAU  0.020
 F8W  plan-5  OAX  0.020
 F8W  plan-5  CAV  0.020
 F8W  plan-5  H23  0.020
 F8W  plan-6  CAZ  0.020
 F8W  plan-6  CBA  0.020
 F8W  plan-6  OBD  0.020
 F8W  plan-6  NBB  0.020
 F8W  plan-6  CBC  0.020
 F8W  plan-6  H30  0.020
 F8W  plan-7  CBK  0.020
 F8W  plan-7  NBL  0.020
 F8W  plan-7  CBM  0.020
 F8W  plan-7  OBO  0.020
 F8W  plan-7  CBN  0.020
 F8W  plan-7  H47  0.020

