# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 31 02:05:56 2021
#   Inital geometry file: a 187 line input string
#   Ligand name: (2~{S})-2-[(~{E})-3-[2-(diethylamino)ethyl-[[4-[4-(trifluoromethyl)-2-[2,2,2-tris(fluoranyl)ethoxy]phenyl]phenyl]methyl]amino]-1-oxidanyl-3-oxidanylidene-prop-1-enyl]pyrrolidine-1-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(CC)CCN(Cc1ccc(cc1)c2ccc(cc2OCC(F)(F)F)C(F)(F)F)C(=O)\C=C(O)/[C@@H]3CCCN3C(O)=O
#
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
 BWO  BWO  '(2~{S})-2-[(~{E})-3-[2-(diethylamino)ethyl-[[4-[4-(trifluoromethyl)-2-[2,2,2-tris(fluoranyl)ethoxy]phenyl]phenyl]methyl]amino]-1-oxidanyl-3-oxidanylidene-prop-1-enyl]pyrrolidine-1-carboxylic acid'  ligand  79  44  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BWO
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
 BWO  C1   C  C     0   0.680  15.7434   -6.9554  19.0685
 BWO  O2   O  O     0  -0.498  15.8720   -6.4623  17.9676
 BWO  N3   N  NT    0  -0.538  14.5473   -7.2350  19.6439
 BWO  C4   C  CH1   0  -0.184  13.3346   -7.2160  18.8306
 BWO  C5   C  CH2   0  -0.464  12.4540   -8.2710  19.5153
 BWO  C6   C  CH2   0  -0.486  12.8776   -8.1841  20.9760
 BWO  C7   C  CH2   0  -0.265  14.3867   -8.0111  20.8811
 BWO  C8   C  C     0   0.419  12.6943   -5.8358  18.8414
 BWO  O9   O  OH1   0  -0.599  13.2199   -4.9439  19.6816
 BWO  C11  C  C1    0  -0.510  11.6108   -5.4788  18.1295
 BWO  C12  C  C     0   0.541  10.9464   -6.3459  17.1480
 BWO  N13  N  NT    0  -0.454   9.6128   -6.1376  16.9682
 BWO  O14  O  O     0  -0.512  11.5588   -7.1898  16.4939
 BWO  C15  C  CH2   0  -0.330   8.7843   -5.4481  17.9466
 BWO  C16  C  CH2   0  -0.272   8.5578   -6.2788  19.2130
 BWO  N17  N  NT    0  -0.410   7.7225   -5.5906  20.1685
 BWO  C18  C  CH2   0  -0.306   8.3098   -4.4088  20.7791
 BWO  C19  C  CH3   0  -0.692   9.7208   -4.5299  21.3555
 BWO  C21  C  CH2   0  -0.305   6.9967   -6.4744  21.0608
 BWO  C22  C  CH3   0  -0.678   7.8144   -7.3502  22.0090
 BWO  C23  C  CH2   0  -0.412   8.9083   -6.8582  15.9188
 BWO  C24  C  CR6   0   0.103   8.1359   -8.0450  16.4345
 BWO  C25  C  CR16  0  -0.277   8.7953   -9.1859  16.8910
 BWO  C26  C  CR16  0  -0.261   8.0870  -10.2503  17.4192
 BWO  C27  C  CR6   0   0.077   6.6946  -10.2016  17.5159
 BWO  C28  C  CR16  0  -0.283   6.0362   -9.0662  17.0523
 BWO  C29  C  CR16  0  -0.288   6.7502   -8.0043  16.5138
 BWO  C30  C  CR6   0  -0.033   5.9209  -11.2984  18.1353
 BWO  C31  C  CR6   0   0.392   6.0586  -12.6298  17.7193
 BWO  C32  C  CR16  0  -0.418   5.3162  -13.6408  18.3174
 BWO  C33  C  CR6   0  -0.183   4.4266  -13.3285  19.3373
 BWO  C34  C  CR16  0  -0.282   4.2672  -12.0169  19.7578
 BWO  C35  C  CR16  0  -0.271   5.0133  -11.0202  19.1510
 BWO  C36  C  CT    0   1.054   3.6093  -14.3981  19.9924
 BWO  F37  F  F     0  -0.301   3.9015  -15.6224  19.5450
 BWO  F38  F  F     0  -0.313   3.7880  -14.4128  21.3207
 BWO  F39  F  F     0  -0.313   2.2974  -14.2090  19.7890
 BWO  O40  O  O2    0  -0.469   6.9179  -12.8500  16.7044
 BWO  C41  C  CH2   0  -0.386   7.2494  -14.1683  16.3599
 BWO  C42  C  CT    0   0.997   8.3834  -14.0706  15.3656
 BWO  F43  F  F     0  -0.307   8.7587  -15.2933  14.9764
 BWO  F44  F  F     0  -0.305   8.0388  -13.3860  14.2713
 BWO  F46  F  F     0  -0.304   9.4546  -13.4656  15.8870
 BWO  H2   H  HCH1  0   0.301  13.5538   -7.4932  17.8032
 BWO  H3   H  HCH2  0   0.261  11.3904   -8.1016  19.3577
 BWO  H4   H  HCH2  0   0.260  12.6981   -9.2543  19.1089
 BWO  H5   H  HCH2  0   0.267  12.6060   -9.0670  21.5518
 BWO  H6   H  HCH2  0   0.242  12.4178   -7.3198  21.4623
 BWO  H7   H  HCH2  0   0.253  14.8835   -8.9799  20.7935
 BWO  H8   H  HCH2  0   0.264  14.8085   -7.4848  21.7362
 BWO  H9   H  HOH1  0   0.477  13.9681   -5.3472  20.1479
 BWO  H10  H  H     0   0.268  11.2178   -4.4835  18.2938
 BWO  H11  H  HCH2  0   0.257   9.2199   -4.4793  18.1962
 BWO  H12  H  HCH2  0   0.260   7.8228   -5.2326  17.4781
 BWO  H13  H  HCH2  0   0.248   8.0589   -7.2083  18.9321
 BWO  H14  H  HCH2  0   0.203   9.5409   -6.5688  19.6155
 BWO  H16  H  HCH2  0   0.229   7.6280   -4.0775  21.5659
 BWO  H17  H  HCH2  0   0.224   8.3184   -3.5975  20.0439
 BWO  H18  H  HCH3  0   0.230  10.0012   -3.5847  21.8232
 BWO  H19  H  HCH3  0   0.225   9.8043   -5.3109  22.1112
 BWO  H20  H  HCH3  0   0.232  10.4613   -4.7373  20.5819
 BWO  H21  H  HCH2  0   0.226   6.3034   -5.8635  21.6452
 BWO  H22  H  HCH2  0   0.219   6.3726   -7.1265  20.4407
 BWO  H23  H  HCH3  0   0.229   7.1500   -8.0012  22.5795
 BWO  H24  H  HCH3  0   0.220   8.5126   -7.9915  21.4679
 BWO  H25  H  HCH3  0   0.224   8.3868   -6.7595  22.7240
 BWO  H26  H  HCH2  0   0.273   9.6298   -7.1680  15.1658
 BWO  H27  H  HCH2  0   0.268   8.2221   -6.1591  15.4358
 BWO  H28  H  HCR6  0   0.253   9.8755   -9.2388  16.8391
 BWO  H29  H  HCR6  0   0.246   8.6258  -11.1165  17.7796
 BWO  H30  H  HCR6  0   0.255   4.9556   -9.0108  17.1040
 BWO  H31  H  HCR6  0   0.254   6.2169   -7.1308  16.1570
 BWO  H32  H  HCR6  0   0.300   5.4170  -14.6642  17.9848
 BWO  H33  H  HCR6  0   0.276   3.5801  -11.7598  20.5530
 BWO  H34  H  HCR6  0   0.266   4.9035   -9.9975  19.4884
 BWO  H35  H  HCH2  0   0.278   7.5900  -14.7479  17.2244
 BWO  H36  H  HCH2  0   0.277   6.4119  -14.7003  15.8964
 BWO  O1   O  OH1   0  -0.607  16.7627   -7.2648  19.8682
 BWO  H1   H  HOH1  0   0.490  17.5910   -7.0288  19.4295

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
 BWO  C29  C28  aromatic  1.388  0.020  1.388
 BWO  C29  C24  aromatic  1.389  0.020  1.389
 BWO  C28  C27  aromatic  1.392  0.020  1.392
 BWO  F39  C36  single    1.341  0.020  1.341
 BWO  C23  C24  single    1.507  0.020  1.507
 BWO  C23  N13  single    1.455  0.020  1.455
 BWO  C24  C25  aromatic  1.395  0.020  1.395
 BWO  C27  C30  single    1.478  0.020  1.478
 BWO  C27  C26  aromatic  1.397  0.020  1.397
 BWO  C30  C35  aromatic  1.390  0.020  1.390
 BWO  C30  C31  aromatic  1.402  0.020  1.402
 BWO  O40  C31  single    1.348  0.020  1.348
 BWO  O40  C41  single    1.402  0.020  1.402
 BWO  C35  C34  aromatic  1.385  0.020  1.385
 BWO  C31  C32  aromatic  1.390  0.020  1.390
 BWO  C34  C33  aromatic  1.387  0.020  1.387
 BWO  F37  C36  single    1.336  0.020  1.336
 BWO  F44  C42  single    1.336  0.020  1.336
 BWO  C32  C33  aromatic  1.389  0.020  1.389
 BWO  C33  C36  single    1.497  0.020  1.497
 BWO  C41  C42  single    1.511  0.020  1.511
 BWO  C36  F38  single    1.340  0.020  1.340
 BWO  F43  C42  single    1.337  0.020  1.337
 BWO  C25  C26  aromatic  1.383  0.020  1.383
 BWO  C42  F46  single    1.336  0.020  1.336
 BWO  N13  C12  single    1.362  0.020  1.362
 BWO  N13  C15  single    1.456  0.020  1.456
 BWO  C11  C12  single    1.469  0.020  1.469
 BWO  C11  C8   double    1.345  0.020  1.345
 BWO  C12  O14  double    1.231  0.020  1.231
 BWO  O9   C8   single    1.333  0.020  1.333
 BWO  C1   O2   double    1.213  0.020  1.213
 BWO  C1   N3   single    1.356  0.020  1.356
 BWO  C8   C4   single    1.522  0.020  1.522
 BWO  N3   C4   single    1.460  0.020  1.460
 BWO  N3   C7   single    1.469  0.020  1.469
 BWO  C15  C16  single    1.531  0.020  1.531
 BWO  C4   C5   single    1.535  0.020  1.535
 BWO  C7   C6   single    1.522  0.020  1.522
 BWO  C16  N17  single    1.444  0.020  1.444
 BWO  C5   C6   single    1.523  0.020  1.523
 BWO  C19  C18  single    1.529  0.020  1.529
 BWO  N17  C18  single    1.454  0.020  1.454
 BWO  N17  C21  single    1.451  0.020  1.451
 BWO  C21  C22  single    1.528  0.020  1.528
 BWO  C4   H2   single    0.970  0.020  1.090
 BWO  C5   H3   single    0.970  0.020  1.090
 BWO  C5   H4   single    0.970  0.020  1.090
 BWO  C6   H5   single    0.970  0.020  1.090
 BWO  C6   H6   single    0.970  0.020  1.090
 BWO  C7   H7   single    0.970  0.020  1.090
 BWO  C7   H8   single    0.970  0.020  1.090
 BWO  O9   H9   single    0.850  0.020  0.980
 BWO  C11  H10  single    0.930  0.020  1.080
 BWO  C15  H11  single    0.970  0.020  1.090
 BWO  C15  H12  single    0.970  0.020  1.090
 BWO  C16  H13  single    0.970  0.020  1.090
 BWO  C16  H14  single    0.970  0.020  1.090
 BWO  C18  H16  single    0.970  0.020  1.090
 BWO  C18  H17  single    0.970  0.020  1.090
 BWO  C19  H18  single    0.970  0.020  1.090
 BWO  C19  H19  single    0.970  0.020  1.090
 BWO  C19  H20  single    0.970  0.020  1.090
 BWO  C21  H21  single    0.970  0.020  1.090
 BWO  C21  H22  single    0.970  0.020  1.090
 BWO  C22  H23  single    0.970  0.020  1.090
 BWO  C22  H24  single    0.970  0.020  1.090
 BWO  C22  H25  single    0.970  0.020  1.090
 BWO  C23  H26  single    0.970  0.020  1.090
 BWO  C23  H27  single    0.970  0.020  1.090
 BWO  C25  H28  single    0.930  0.020  1.080
 BWO  C26  H29  single    0.930  0.020  1.080
 BWO  C28  H30  single    0.930  0.020  1.080
 BWO  C29  H31  single    0.930  0.020  1.080
 BWO  C32  H32  single    0.930  0.020  1.080
 BWO  C34  H33  single    0.930  0.020  1.080
 BWO  C35  H34  single    0.930  0.020  1.080
 BWO  C41  H35  single    0.970  0.020  1.090
 BWO  C41  H36  single    0.970  0.020  1.090
 BWO  C1   O1   single    1.332  0.020  1.332
 BWO  O1   H1   single    0.850  0.020  0.980

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
 BWO  O1   C1   N3   111.85  3.000
 BWO  O1   C1   O2   123.93  3.000
 BWO  N3   C1   O2   124.21  3.000
 BWO  C7   N3   C4   112.65  3.000
 BWO  C7   N3   C1   124.23  3.000
 BWO  C4   N3   C1   119.56  3.000
 BWO  H2   C4   C8   108.84  3.000
 BWO  H2   C4   C5   111.23  3.000
 BWO  C8   C4   C5   112.26  3.000
 BWO  H2   C4   N3   110.85  3.000
 BWO  C5   C4   N3   102.65  3.000
 BWO  C8   C4   N3   110.94  3.000
 BWO  H4   C5   H3   107.75  3.000
 BWO  H4   C5   C6   110.26  3.000
 BWO  H3   C5   C6   113.68  3.000
 BWO  H4   C5   C4   108.95  3.000
 BWO  H3   C5   C4   112.89  3.000
 BWO  C6   C5   C4   103.23  3.000
 BWO  H6   C6   H5   107.52  3.000
 BWO  H6   C6   C7   110.79  3.000
 BWO  H5   C6   C7   111.87  3.000
 BWO  H6   C6   C5   110.78  3.000
 BWO  H5   C6   C5   113.05  3.000
 BWO  C7   C6   C5   102.85  3.000
 BWO  H8   C7   H7   108.39  3.000
 BWO  H8   C7   C6   112.95  3.000
 BWO  H7   C7   C6   110.80  3.000
 BWO  H8   C7   N3   111.32  3.000
 BWO  H7   C7   N3   110.57  3.000
 BWO  C6   C7   N3   102.76  3.000
 BWO  C11  C8   O9   118.27  3.000
 BWO  O9   C8   C4   116.45  3.000
 BWO  C11  C8   C4   125.18  3.000
 BWO  H9   O9   C8   109.22  3.000
 BWO  H10  C11  C12  118.69  3.000
 BWO  H10  C11  C8   117.15  3.000
 BWO  C12  C11  C8   124.16  3.000
 BWO  O14  C12  N13  121.46  3.000
 BWO  O14  C12  C11  122.34  3.000
 BWO  N13  C12  C11  116.17  3.000
 BWO  C23  N13  C15  116.34  3.000
 BWO  C15  N13  C12  122.76  3.000
 BWO  C23  N13  C12  119.59  3.000
 BWO  H12  C15  H11  105.94  3.000
 BWO  H12  C15  C16  109.38  3.000
 BWO  H11  C15  C16  110.58  3.000
 BWO  H12  C15  N13  107.85  3.000
 BWO  H11  C15  N13  110.31  3.000
 BWO  C16  C15  N13  112.52  3.000
 BWO  H14  C16  H13  106.13  3.000
 BWO  H14  C16  N17  113.59  3.000
 BWO  H13  C16  N17  108.16  3.000
 BWO  H14  C16  C15  108.24  3.000
 BWO  H13  C16  C15  108.46  3.000
 BWO  N17  C16  C15  111.98  3.000
 BWO  C21  N17  C18  116.04  3.000
 BWO  C21  N17  C16  113.96  3.000
 BWO  C18  N17  C16  115.57  3.000
 BWO  H17  C18  H16  105.29  3.000
 BWO  H17  C18  C19  107.73  3.000
 BWO  H16  C18  C19  109.17  3.000
 BWO  H17  C18  N17  108.87  3.000
 BWO  H16  C18  N17  107.27  3.000
 BWO  C19  C18  N17  117.82  3.000
 BWO  H20  C19  H19  107.66  3.000
 BWO  H20  C19  H18  107.12  3.000
 BWO  H19  C19  H18  107.68  3.000
 BWO  H20  C19  C18  111.98  3.000
 BWO  H19  C19  C18  112.88  3.000
 BWO  H18  C19  C18  109.27  3.000
 BWO  H22  C21  H21  105.90  3.000
 BWO  H22  C21  C22  108.37  3.000
 BWO  H21  C21  C22  109.14  3.000
 BWO  H22  C21  N17  107.43  3.000
 BWO  H21  C21  N17  107.79  3.000
 BWO  C22  C21  N17  117.60  3.000
 BWO  H25  C22  H24  107.92  3.000
 BWO  H25  C22  H23  107.47  3.000
 BWO  H24  C22  H23  107.35  3.000
 BWO  H25  C22  C21  112.18  3.000
 BWO  H24  C22  C21  111.80  3.000
 BWO  H23  C22  C21  109.91  3.000
 BWO  H27  C23  H26  107.03  3.000
 BWO  H27  C23  C24  109.47  3.000
 BWO  H26  C23  C24  110.64  3.000
 BWO  H27  C23  N13  107.83  3.000
 BWO  H26  C23  N13  108.61  3.000
 BWO  C24  C23  N13  113.04  3.000
 BWO  C29  C24  C25  118.50  3.000
 BWO  C25  C24  C23  120.93  3.000
 BWO  C29  C24  C23  120.53  3.000
 BWO  H28  C25  C26  119.44  3.000
 BWO  H28  C25  C24  119.74  3.000
 BWO  C26  C25  C24  120.82  3.000
 BWO  H29  C26  C27  120.09  3.000
 BWO  H29  C26  C25  119.23  3.000
 BWO  C27  C26  C25  120.67  3.000
 BWO  C30  C27  C28  119.82  3.000
 BWO  C30  C27  C26  121.66  3.000
 BWO  C28  C27  C26  118.49  3.000
 BWO  H30  C28  C29  119.50  3.000
 BWO  H30  C28  C27  119.85  3.000
 BWO  C29  C28  C27  120.65  3.000
 BWO  H31  C29  C28  119.42  3.000
 BWO  H31  C29  C24  119.73  3.000
 BWO  C28  C29  C24  120.86  3.000
 BWO  C35  C30  C31  118.10  3.000
 BWO  C31  C30  C27  121.94  3.000
 BWO  C35  C30  C27  119.96  3.000
 BWO  O40  C31  C32  123.08  3.000
 BWO  C32  C31  C30  120.72  3.000
 BWO  O40  C31  C30  116.18  3.000
 BWO  H32  C32  C33  119.91  3.000
 BWO  H32  C32  C31  120.44  3.000
 BWO  C33  C32  C31  119.65  3.000
 BWO  C36  C33  C34  118.70  3.000
 BWO  C36  C33  C32  120.69  3.000
 BWO  C34  C33  C32  120.60  3.000
 BWO  H33  C34  C35  119.55  3.000
 BWO  H33  C34  C33  121.38  3.000
 BWO  C35  C34  C33  119.07  3.000
 BWO  H34  C35  C34  119.25  3.000
 BWO  H34  C35  C30  118.88  3.000
 BWO  C34  C35  C30  121.86  3.000
 BWO  F39  C36  F38  106.40  3.000
 BWO  F38  C36  F37  107.02  3.000
 BWO  F39  C36  F37  107.00  3.000
 BWO  F38  C36  C33  111.64  3.000
 BWO  F37  C36  C33  112.88  3.000
 BWO  F39  C36  C33  111.53  3.000
 BWO  C41  O40  C31  119.29  3.000
 BWO  H36  C41  H35  108.35  3.000
 BWO  H36  C41  C42  109.07  3.000
 BWO  H35  C41  C42  108.68  3.000
 BWO  H36  C41  O40  112.33  3.000
 BWO  H35  C41  O40  112.16  3.000
 BWO  C42  C41  O40  106.16  3.000
 BWO  F46  C42  F44  107.12  3.000
 BWO  F46  C42  F43  107.62  3.000
 BWO  F44  C42  F43  107.62  3.000
 BWO  F46  C42  C41  111.97  3.000
 BWO  F43  C42  C41  110.06  3.000
 BWO  F44  C42  C41  112.24  3.000
 BWO  H1   O1   C1   109.06  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
 BWO  CONST_01  C27  C28  C29  C24     0.00   0.0  0
 BWO  CONST_02  C27  C26  C25  C24     0.00   0.0  0
 BWO  CONST_03  C28  C29  C24  C25     0.00   0.0  0
 BWO  CONST_04  C28  C27  C26  C25     0.00   0.0  0
 BWO  CONST_05  C30  C27  C26  C25   180.00   0.0  0
 BWO  CONST_06  C29  C28  C27  C26     0.00   0.0  0
 BWO  CONST_09  C29  C24  C25  C26     0.00   0.0  0
 BWO  CONST_10  C34  C35  C30  C27   180.00   0.0  0
 BWO  CONST_11  C32  C31  C30  C27   180.00   0.0  0
 BWO  CONST_14  C30  C27  C28  C29   180.00   0.0  0
 BWO  CONST_15  C33  C34  C35  C30     0.00   0.0  0
 BWO  CONST_16  C33  C32  C31  C30     0.00   0.0  0
 BWO  CONST_17  C34  C35  C30  C31     0.00   0.0  0
 BWO  CONST_18  C34  C33  C32  C31     0.00   0.0  0
 BWO  CONST_19  C35  C30  C31  C32     0.00   0.0  0
 BWO  CONST_20  C35  C34  C33  C32     0.00   0.0  0
 BWO  CONST_21  C28  C29  C24  C23   180.00   0.0  0
 BWO  CONST_22  C26  C25  C24  C23   180.00   0.0  0
 BWO  CONST_23  O40  C31  C30  C27     0.00   0.0  0
 BWO  CONST_24  C36  C33  C32  C31   180.00   0.0  0
 BWO  CONST_25  O40  C31  C32  C33   180.00   0.0  0
 BWO  CONST_26  O40  C31  C30  C35   180.00   0.0  0
 BWO  CONST_27  C36  C33  C34  C35   180.00   0.0  0
 BWO  CONST_28  H30  C28  C29  C24   180.00   0.0  0
 BWO  CONST_29  H29  C26  C25  C24   180.00   0.0  0
 BWO  CONST_30  H31  C29  C24  C25   180.00   0.0  0
 BWO  CONST_31  H34  C35  C30  C27     0.00   0.0  0
 BWO  CONST_32  H28  C25  C26  C27   180.00   0.0  0
 BWO  CONST_33  H33  C34  C35  C30   180.00   0.0  0
 BWO  CONST_34  H32  C32  C31  C30   180.00   0.0  0
 BWO  CONST_35  H1   O1   C1   N3    180.00   0.0  0
 BWO  CONST_36  C23  N13  C12  C11   180.00   0.0  0
 BWO  CONST_38  C23  N13  C12  O14     0.00   0.0  0
 BWO  Var_01    C5   C6   C7   N3     33.16  30.0  1
 BWO  Var_02    C6   C7   N3   C4    -14.27  30.0  1
 BWO  Var_03    C7   C6   C5   C4    -40.14  30.0  1
 BWO  Var_04    C4   N3   C1   O2     13.30  30.0  2
 BWO  Var_05    C29  C24  C23  N13   106.77  30.0  2
 BWO  Var_06    F39  C36  C33  C32  -116.72  30.0  2
 BWO  Var_07    C12  C11  C8   C4     -5.15   0.0  2
 BWO  Var_08    C24  C23  N13  C12   100.30  30.0  2
 BWO  Var_09    C42  C41  O40  C31  -170.83  30.0  3
 BWO  Var_10    N13  C12  C11  C8    151.40  30.0  2
 BWO  Var_11    C16  C15  N13  C12   -70.87  30.0  3
 BWO  Var_12    N17  C16  C15  N13  -179.34  30.0  3
 BWO  Var_13    C18  N17  C16  C15   -67.88  30.0  3
 BWO  Var_14    C19  C18  N17  C16   -48.97  30.0  3
 BWO  Var_15    C22  C21  N17  C16    63.58  30.0  3
 BWO  Var_16    F44  C42  C41  O40   -59.83  30.0  3
 BWO  Var_17    H18  C19  C18  N17  -176.97  30.0  3
 BWO  Var_18    H23  C22  C21  N17  -176.86  30.0  3

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
 BWO  chir_01  C4  C8  N3  C5  negativ

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
 BWO  plan-1  C23  0.020
 BWO  plan-1  C24  0.020
 BWO  plan-1  C25  0.020
 BWO  plan-1  C26  0.020
 BWO  plan-1  C27  0.020
 BWO  plan-1  C28  0.020
 BWO  plan-1  C29  0.020
 BWO  plan-1  C30  0.020
 BWO  plan-1  H28  0.020
 BWO  plan-1  H29  0.020
 BWO  plan-1  H30  0.020
 BWO  plan-1  H31  0.020
 BWO  plan-2  C27  0.020
 BWO  plan-2  C30  0.020
 BWO  plan-2  C31  0.020
 BWO  plan-2  C32  0.020
 BWO  plan-2  C33  0.020
 BWO  plan-2  C34  0.020
 BWO  plan-2  C35  0.020
 BWO  plan-2  C36  0.020
 BWO  plan-2  O40  0.020
 BWO  plan-2  H32  0.020
 BWO  plan-2  H33  0.020
 BWO  plan-2  H34  0.020
 BWO  plan-3  C11  0.020
 BWO  plan-3  C12  0.020
 BWO  plan-3  N13  0.020
 BWO  plan-3  O14  0.020
 BWO  plan-3  C15  0.020
 BWO  plan-3  C23  0.020
 BWO  plan-4  C1   0.020
 BWO  plan-4  O2   0.020
 BWO  plan-4  N3   0.020
 BWO  plan-4  O1   0.020
 BWO  plan-4  H1   0.020
 BWO  plan-5  C4   0.020
 BWO  plan-5  C8   0.020
 BWO  plan-5  O9   0.020
 BWO  plan-5  C11  0.020
 BWO  plan-5  C12  0.020
 BWO  plan-5  H10  0.020

