# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu May 28 04:05:42 2020
#   Inital geometry file: a 189 line input string
#   Ligand name: N-[(2S)-butan-2-yl]-6-[(3R)-3-{[4-(trifluoromethoxy)benzyl]carbamoyl}-4-{[4-(trifluoromethoxy)phenyl]sulfonyl}piperazin-1-yl]pyridazine-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](C)NC(=O)c1ccc(nn1)N2CCN([C@H](C2)C(=O)NCc3ccc(OC(F)(F)F)cc3)[S](=O)(=O)c4ccc(OC(F)(F)F)cc4
#
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
 33F  33F  N-[(2S)-butan-2-yl]-6-[(3R)-3-{[4-(trifluoromethoxy)benzyl]carbamoyl}-4-{[4-(trifluoromethoxy)phenyl]sulfonyl}piperazin-1-yl]pyridazine-3-carboxamide  ligand  78  48  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_33F
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
 33F  C1    C  CR16  0  -0.261  -3.6047  -0.5954  -0.7258
 33F  C2    C  CR16  0  -0.287  -3.5153   1.0381  -2.4726
 33F  C3    C  CR16  0  -0.295  -4.7591  -0.0135  -0.2282
 33F  C4    C  CR16  0  -0.299  -4.6793   1.6282  -1.9968
 33F  C5    C  CR16  0  -0.294  -2.3986   4.0926  -0.0095
 33F  C6    C  CR16  0  -0.293  -0.4710   5.1381   1.0143
 33F  C7    C  CR16  0  -0.201  -2.0031   2.8641   0.4943
 33F  C8    C  CR16  0  -0.236  -0.0816   3.9120   1.5246
 33F  C9    C  CR16  0  -0.226   5.4878  -3.0036   1.6460
 33F  C10   C  CR16  0  -0.286   5.0277  -1.7298   1.4843
 33F  C11   C  CR6   0   0.111  -2.9690  -0.0770  -1.8502
 33F  C12   C  CR6   0   0.296  -5.2831   1.0954  -0.8725
 33F  C13   C  CR6   0   0.334  -1.6262   5.2098   0.2522
 33F  C14   C  CR6   0  -0.141  -0.8431   2.7855   1.2460
 33F  C15   C  CR6   0   0.069   4.8949  -4.0183   0.8863
 33F  C16   C  CR6   0   0.506   3.9881  -1.5231   0.5513
 33F  C18   C  C     0   0.547  -0.0292   0.1757  -0.9017
 33F  C19   C  CH2   0  -0.356   3.5392   0.8075   1.2078
 33F  C20   C  CH2   0  -0.285   2.2798   0.8052   2.0582
 33F  C21   C  CH2   0  -0.327   2.3795  -0.1299  -0.6362
 33F  C22   C  CH1   0  -0.165   1.0467  -0.1486   0.1286
 33F  C24   C  CH3   0  -0.650   4.2051  -8.4761   1.3447
 33F  C25   C  CH2   0  -0.371  -1.7193  -0.7315  -2.3876
 33F  C26   C  CH2   0  -0.442   4.5851  -8.2881  -1.1446
 33F  C27   C  CH1   0  -0.073   4.9488  -7.7431   0.2337
 33F  C28   C  CT    0   1.076  -6.4152   2.6724   0.4325
 33F  C29   C  CT    0   1.076  -1.6570   6.8350  -1.4273
 33F  N30   N  N     0  -0.276   3.9183  -3.7590   0.0439
 33F  N31   N  N     0  -0.328   3.4616  -2.5488  -0.1234
 33F  N32   N  NT    0  -0.489   3.5026  -0.2833   0.2557
 33F  N33   N  N     0  -0.609   1.0957   0.8614   1.1890
 33F  N34   N  NH1   0  -0.642   4.6754  -6.3173   0.2722
 33F  N35   N  NH1   0  -0.627  -0.6871  -0.8840  -1.3875
 33F  O36   O  O     0  -0.493   6.3093  -5.7162   1.7266
 33F  O37   O  O     0  -0.457  -0.1877   1.3119  -1.3108
 33F  O40   O  O2    0  -0.521  -6.4802   1.6349  -0.4077
 33F  O41   O  O2    0  -0.520  -2.0517   6.4471  -0.2057
 33F  F42   F  F     0  -0.302  -5.9127   3.7714  -0.1410
 33F  F43   F  F     0  -0.276  -7.6456   2.9478   0.8335
 33F  F44   F  F     0  -0.299  -5.6639   2.4242   1.5062
 33F  F45   F  F     0  -0.297  -2.0521   5.9954  -2.3847
 33F  F46   F  F     0  -0.274  -2.1916   8.0210  -1.6623
 33F  F47   F  F     0  -0.297  -0.3315   6.9408  -1.5279
 33F  S48   S  S     0   1.370  -0.3489   1.2305   1.9371
 33F  H1    H  HCR6  0   0.257  -3.1976  -1.4631  -0.2229
 33F  H2    H  HCR6  0   0.260  -3.0317   1.4578  -3.3457
 33F  H3    H  HCR6  0   0.278  -5.2550  -0.4277   0.6399
 33F  H4    H  HCR6  0   0.280  -5.1062   2.4819  -2.5067
 33F  H5    H  HCR6  0   0.272  -3.3069   4.1744  -0.5891
 33F  H6    H  HCR6  0   0.294   0.1069   6.0269   1.2284
 33F  H7    H  HCR6  0   0.293  -2.5907   1.9825   0.2827
 33F  H8    H  HCR6  0   0.289   0.8142   3.8546   2.1287
 33F  H9    H  HCR6  0   0.284   6.2898  -3.2211   2.3370
 33F  H10   H  HCR6  0   0.295   5.4655  -0.9200   2.0481
 33F  H19   H  HCH2  0   0.276   3.6145   1.7443   0.6523
 33F  H19A  H  HCH2  0   0.290   4.4081   0.7521   1.8575
 33F  H20   H  HCH2  0   0.252   2.2673  -0.0874   2.6927
 33F  H20A  H  HCH2  0   0.283   2.3021   1.6781   2.7064
 33F  H21   H  HCH2  0   0.295   2.3728  -0.9140  -1.3877
 33F  H21A  H  HCH2  0   0.282   2.4826   0.8313  -1.1443
 33F  H22   H  HCH1  0   0.284   0.8976  -1.1504   0.5490
 33F  H23   H  HCH3  0   0.233   5.1064  -8.1119  -3.2381
 33F  H23A  H  HCH3  0   0.221   5.2216  -6.5938  -2.3587
 33F  H23B  H  HCH3  0   0.221   6.4558  -7.8311  -2.1420
 33F  H24A  H  HCH3  0   0.236   4.4958  -8.1031   2.3266
 33F  H24B  H  HCH3  0   0.222   3.1258  -8.3523   1.2379
 33F  H25   H  HCH2  0   0.282  -1.9516  -1.7285  -2.7624
 33F  H25A  H  HCH2  0   0.266  -1.3337  -0.1580  -3.2313
 33F  H26   H  HCH2  0   0.223   3.5122  -8.1459  -1.3143
 33F  H26A  H  HCH2  0   0.237   4.7463  -9.3685  -1.1294
 33F  H27   H  HCH1  0   0.239   6.0236  -7.8717   0.3838
 33F  HN34  H  HNH1  0   0.399   3.8849  -5.9627  -0.2477
 33F  HN35  H  HNH1  0   0.408  -0.5807  -1.7819  -0.9450
 33F  C17   C  C     0   0.555   5.3597  -5.4364   1.0048
 33F  O38   O  OS    0  -0.638  -0.0709   1.4678   3.3455
 33F  O39   O  OS    0  -0.626  -1.3396   0.2352   1.5581
 33F  H24   H  HCH3  0   0.229   4.4262  -9.5437   1.3116
 33F  C23   C  CH3   0  -0.661   5.3854  -7.6693  -2.2818

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
 33F  C1   C3    aromatic  1.385  0.020  1.385
 33F  C1   C11   aromatic  1.392  0.020  1.392
 33F  C2   C4    aromatic  1.389  0.020  1.389
 33F  C2   C11   aromatic  1.389  0.020  1.389
 33F  C3   C12   aromatic  1.385  0.020  1.385
 33F  C4   C12   aromatic  1.383  0.020  1.383
 33F  C5   C7    aromatic  1.385  0.020  1.385
 33F  C5   C13   aromatic  1.383  0.020  1.383
 33F  C6   C8    aromatic  1.384  0.020  1.384
 33F  C6   C13   aromatic  1.386  0.020  1.386
 33F  C7   C14   aromatic  1.384  0.020  1.384
 33F  C8   C14   aromatic  1.388  0.020  1.388
 33F  C9   C10   aromatic  1.364  0.020  1.364
 33F  C9   C15   aromatic  1.399  0.020  1.399
 33F  C10  C16   aromatic  1.412  0.020  1.412
 33F  C11  C25   single    1.510  0.020  1.510
 33F  C12  O40   single    1.393  0.020  1.393
 33F  C13  O41   single    1.386  0.020  1.386
 33F  C14  S48   single    1.772  0.020  1.772
 33F  C15  C17   single    1.497  0.020  1.497
 33F  C15  N30   aromatic  1.316  0.020  1.316
 33F  C16  N31   aromatic  1.336  0.020  1.336
 33F  C16  N32   single    1.364  0.020  1.364
 33F  C17  N34   single    1.334  0.020  1.334
 33F  C17  O36   double    1.225  0.020  1.225
 33F  C18  C22   single    1.525  0.020  1.525
 33F  C18  N35   single    1.339  0.020  1.339
 33F  C18  O37   double    1.218  0.020  1.218
 33F  C19  C20   single    1.520  0.020  1.520
 33F  C19  N32   single    1.448  0.020  1.448
 33F  C20  N33   single    1.470  0.020  1.470
 33F  C21  C22   single    1.537  0.020  1.537
 33F  C21  N32   single    1.442  0.020  1.442
 33F  C22  N33   single    1.465  0.020  1.465
 33F  C23  C26   single    1.522  0.020  1.522
 33F  C24  C27   single    1.525  0.020  1.525
 33F  C25  N35   single    1.445  0.020  1.445
 33F  C26  C27   single    1.526  0.020  1.526
 33F  C27  N34   single    1.452  0.020  1.452
 33F  C28  O40   single    1.337  0.020  1.337
 33F  C28  F42   single    1.338  0.020  1.338
 33F  C28  F43   single    1.323  0.020  1.323
 33F  C28  F44   single    1.334  0.020  1.334
 33F  C29  O41   single    1.341  0.020  1.341
 33F  C29  F45   single    1.333  0.020  1.333
 33F  C29  F46   single    1.322  0.020  1.322
 33F  C29  F47   single    1.333  0.020  1.333
 33F  N30  N31   aromatic  1.304  0.020  1.304
 33F  N33  S48   single    1.668  0.020  1.668
 33F  O38  S48   double    1.455  0.020  1.455
 33F  O39  S48   double    1.455  0.020  1.455
 33F  C1   H1    single    0.930  0.020  1.080
 33F  C2   H2    single    0.930  0.020  1.080
 33F  C3   H3    single    0.930  0.020  1.080
 33F  C4   H4    single    0.930  0.020  1.080
 33F  C5   H5    single    0.930  0.020  1.080
 33F  C6   H6    single    0.930  0.020  1.080
 33F  C7   H7    single    0.930  0.020  1.080
 33F  C8   H8    single    0.930  0.020  1.080
 33F  C9   H9    single    0.930  0.020  1.080
 33F  C10  H10   single    0.930  0.020  1.080
 33F  C19  H19   single    0.970  0.020  1.090
 33F  C19  H19A  single    0.970  0.020  1.090
 33F  C20  H20   single    0.970  0.020  1.090
 33F  C20  H20A  single    0.970  0.020  1.090
 33F  C21  H21   single    0.970  0.020  1.090
 33F  C21  H21A  single    0.970  0.020  1.090
 33F  C22  H22   single    0.970  0.020  1.090
 33F  C23  H23   single    0.970  0.020  1.090
 33F  C23  H23A  single    0.970  0.020  1.090
 33F  C23  H23B  single    0.970  0.020  1.090
 33F  C24  H24   single    0.970  0.020  1.090
 33F  C24  H24A  single    0.970  0.020  1.090
 33F  C24  H24B  single    0.970  0.020  1.090
 33F  C25  H25   single    0.970  0.020  1.090
 33F  C25  H25A  single    0.970  0.020  1.090
 33F  C26  H26   single    0.970  0.020  1.090
 33F  C26  H26A  single    0.970  0.020  1.090
 33F  C27  H27   single    0.970  0.020  1.090
 33F  N34  HN34  single    0.860  0.020  1.020
 33F  N35  HN35  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
 33F  H1    C1   C11   120.14  3.000
 33F  H1    C1   C3    118.90  3.000
 33F  C11   C1   C3    120.95  3.000
 33F  H2    C2   C11   119.80  3.000
 33F  H2    C2   C4    119.06  3.000
 33F  C11   C2   C4    121.14  3.000
 33F  H3    C3   C12   120.40  3.000
 33F  H3    C3   C1    120.61  3.000
 33F  C12   C3   C1    118.98  3.000
 33F  H4    C4   C12   120.98  3.000
 33F  H4    C4   C2    120.29  3.000
 33F  C12   C4   C2    118.73  3.000
 33F  H5    C5   C13   120.64  3.000
 33F  H5    C5   C7    120.14  3.000
 33F  C13   C5   C7    119.21  3.000
 33F  H6    C6   C13   120.78  3.000
 33F  H6    C6   C8    120.31  3.000
 33F  C13   C6   C8    118.89  3.000
 33F  H7    C7   C14   121.04  3.000
 33F  H7    C7   C5    119.81  3.000
 33F  C14   C7   C5    119.14  3.000
 33F  H8    C8   C14   121.55  3.000
 33F  H8    C8   C6    119.06  3.000
 33F  C14   C8   C6    119.39  3.000
 33F  H9    C9   C15   121.04  3.000
 33F  H9    C9   C10   120.94  3.000
 33F  C15   C9   C10   118.02  3.000
 33F  H10   C10  C16   122.26  3.000
 33F  H10   C10  C9    120.12  3.000
 33F  C16   C10  C9    117.61  3.000
 33F  C25   C11  C2    120.94  3.000
 33F  C25   C11  C1    120.28  3.000
 33F  C2    C11  C1    118.78  3.000
 33F  O40   C12  C4    119.82  3.000
 33F  O40   C12  C3    118.68  3.000
 33F  C4    C12  C3    121.42  3.000
 33F  O41   C13  C6    118.93  3.000
 33F  O41   C13  C5    119.15  3.000
 33F  C6    C13  C5    121.85  3.000
 33F  S48   C14  C8    118.74  3.000
 33F  S48   C14  C7    119.69  3.000
 33F  C8    C14  C7    121.50  3.000
 33F  N30   C15  C17   117.90  3.000
 33F  N30   C15  C9    121.28  3.000
 33F  C17   C15  C9    120.82  3.000
 33F  N32   C16  N31   116.63  3.000
 33F  N32   C16  C10   122.57  3.000
 33F  N31   C16  C10   120.76  3.000
 33F  O37   C18  N35   123.55  3.000
 33F  O37   C18  C22   121.15  3.000
 33F  N35   C18  C22   115.07  3.000
 33F  H19A  C19  H19   107.04  3.000
 33F  H19A  C19  N32   112.02  3.000
 33F  H19   C19  N32   108.27  3.000
 33F  H19A  C19  C20   109.16  3.000
 33F  H19   C19  C20   110.07  3.000
 33F  N32   C19  C20   110.23  3.000
 33F  H20A  C20  H20   108.00  3.000
 33F  H20A  C20  N33   109.77  3.000
 33F  H20   C20  N33   111.38  3.000
 33F  H20A  C20  C19   108.38  3.000
 33F  H20   C20  C19   109.57  3.000
 33F  N33   C20  C19   109.67  3.000
 33F  H21A  C21  H21   108.31  3.000
 33F  H21A  C21  N32   107.93  3.000
 33F  H21   C21  N32   110.85  3.000
 33F  H21A  C21  C22   108.91  3.000
 33F  H21   C21  C22   109.28  3.000
 33F  N32   C21  C22   111.49  3.000
 33F  H22   C22  N33   110.90  3.000
 33F  H22   C22  C21   108.65  3.000
 33F  N33   C22  C21   108.83  3.000
 33F  H22   C22  C18   110.95  3.000
 33F  N33   C22  C18   111.47  3.000
 33F  C21   C22  C18   105.85  3.000
 33F  H24B  C24  H24A  108.25  3.000
 33F  H24B  C24  H24   107.97  3.000
 33F  H24A  C24  H24   107.95  3.000
 33F  H24B  C24  C27   110.88  3.000
 33F  H24A  C24  C27   111.21  3.000
 33F  H24   C24  C27   110.46  3.000
 33F  H25A  C25  H25   106.88  3.000
 33F  H25A  C25  N35   109.77  3.000
 33F  H25   C25  N35   107.07  3.000
 33F  H25A  C25  C11   109.88  3.000
 33F  H25   C25  C11   110.02  3.000
 33F  N35   C25  C11   112.99  3.000
 33F  H26A  C26  H26   105.97  3.000
 33F  H26A  C26  C27   107.78  3.000
 33F  H26   C26  C27   109.09  3.000
 33F  H26A  C26  C23   109.56  3.000
 33F  H26   C26  C23   110.27  3.000
 33F  C27   C26  C23   113.84  3.000
 33F  H27   C27  N34   107.29  3.000
 33F  H27   C27  C26   108.45  3.000
 33F  N34   C27  C26   109.25  3.000
 33F  H27   C27  C24   108.85  3.000
 33F  N34   C27  C24   111.15  3.000
 33F  C26   C27  C24   111.72  3.000
 33F  F44   C28  F43   108.58  3.000
 33F  F44   C28  F42   106.64  3.000
 33F  F43   C28  F42   107.95  3.000
 33F  F44   C28  O40   112.89  3.000
 33F  F43   C28  O40   107.87  3.000
 33F  F42   C28  O40   112.74  3.000
 33F  F47   C29  F46   108.51  3.000
 33F  F47   C29  F45   106.88  3.000
 33F  F46   C29  F45   108.51  3.000
 33F  F47   C29  O41   112.59  3.000
 33F  F46   C29  O41   107.61  3.000
 33F  F45   C29  O41   112.62  3.000
 33F  N31   N30  C15   121.67  3.000
 33F  N30   N31  C16   120.64  3.000
 33F  C21   N32  C19   110.25  3.000
 33F  C21   N32  C16   120.53  3.000
 33F  C19   N32  C16   122.21  3.000
 33F  S48   N33  C22   116.62  3.000
 33F  S48   N33  C20   116.16  3.000
 33F  C22   N33  C20   115.38  3.000
 33F  HN34  N34  C27   118.57  3.000
 33F  HN34  N34  C17   116.87  3.000
 33F  C27   N34  C17   124.47  3.000
 33F  HN35  N35  C25   118.28  3.000
 33F  HN35  N35  C18   119.65  3.000
 33F  C25   N35  C18   121.24  3.000
 33F  C28   O40  C12   117.94  3.000
 33F  C29   O41  C13   117.95  3.000
 33F  O39   S48  O38   119.60  3.000
 33F  O39   S48  N33   108.76  3.000
 33F  O38   S48  N33   107.74  3.000
 33F  O39   S48  C14   107.99  3.000
 33F  O38   S48  C14   106.72  3.000
 33F  N33   S48  C14   105.12  3.000
 33F  O36   C17  N34   124.76  3.000
 33F  O36   C17  C15   120.24  3.000
 33F  N34   C17  C15   115.00  3.000
 33F  H23B  C23  H23A  107.60  3.000
 33F  H23B  C23  H23   107.65  3.000
 33F  H23A  C23  H23   107.46  3.000
 33F  H23B  C23  C26   111.09  3.000
 33F  H23A  C23  C26   112.00  3.000
 33F  H23   C23  C26   110.84  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
 33F  CONST_01  C4    C12  C3   C1     0.00   0.0  0
 33F  CONST_02  C4    C2   C11  C1     0.00   0.0  0
 33F  CONST_03  C3    C12  C4   C2     0.00   0.0  0
 33F  CONST_04  C3    C1   C11  C2     0.00   0.0  0
 33F  CONST_05  C8    C14  C7   C5     0.00   0.0  0
 33F  CONST_06  C8    C6   C13  C5     0.00   0.0  0
 33F  CONST_07  C7    C14  C8   C6     0.00   0.0  0
 33F  CONST_08  C7    C5   C13  C6     0.00   0.0  0
 33F  CONST_09  N31   C16  C10  C9     0.00   0.0  0
 33F  CONST_10  N31   N30  C15  C9     0.00   0.0  0
 33F  CONST_11  N30   C15  C9   C10    0.00   0.0  0
 33F  CONST_12  N30   N31  C16  C10    0.00   0.0  0
 33F  CONST_13  C12   C3   C1   C11    0.00   0.0  0
 33F  CONST_14  C12   C4   C2   C11    0.00   0.0  0
 33F  CONST_15  C14   C7   C5   C13    0.00   0.0  0
 33F  CONST_16  C14   C8   C6   C13    0.00   0.0  0
 33F  CONST_17  C16   C10  C9   C15    0.00   0.0  0
 33F  CONST_18  C16   N31  N30  C15    0.00   0.0  0
 33F  CONST_19  N32   C16  C10  C9   180.00   0.0  0
 33F  CONST_20  N32   C16  N31  N30  180.00   0.0  0
 33F  CONST_21  O40   C12  C3   C1   180.00   0.0  0
 33F  CONST_22  O40   C12  C4   C2   180.00   0.0  0
 33F  CONST_23  C25   C11  C1   C3   180.00   0.0  0
 33F  CONST_24  C25   C11  C2   C4   180.00   0.0  0
 33F  CONST_25  S48   C14  C7   C5   180.00   0.0  0
 33F  CONST_26  S48   C14  C8   C6   180.00   0.0  0
 33F  CONST_27  O41   C13  C5   C7   180.00   0.0  0
 33F  CONST_28  O41   C13  C6   C8   180.00   0.0  0
 33F  CONST_29  C17   C15  C9   C10  180.00   0.0  0
 33F  CONST_30  N31   N30  C15  C17  180.00   0.0  0
 33F  CONST_31  H2    C2   C11  C1   180.00   0.0  0
 33F  CONST_32  H1    C1   C11  C2   180.00   0.0  0
 33F  CONST_33  H4    C4   C12  C3   180.00   0.0  0
 33F  CONST_34  H3    C3   C12  C4   180.00   0.0  0
 33F  CONST_35  H6    C6   C13  C5   180.00   0.0  0
 33F  CONST_36  H5    C5   C13  C6   180.00   0.0  0
 33F  CONST_37  H8    C8   C14  C7   180.00   0.0  0
 33F  CONST_38  H7    C7   C14  C8   180.00   0.0  0
 33F  CONST_39  H10   C10  C9   C15  180.00   0.0  0
 33F  CONST_40  H9    C9   C10  C16  180.00   0.0  0
 33F  CONST_41  C27   N34  C17  C15  180.00   0.0  0
 33F  CONST_42  C25   N35  C18  C22  180.00   0.0  0
 33F  CONST_43  HN34  N34  C17  C15    0.00   0.0  0
 33F  CONST_44  HN35  N35  C18  C22    0.00   0.0  0
 33F  CONST_45  O37   C18  N35  C25    0.00   0.0  0
 33F  CONST_46  O36   C17  N34  C27    0.00   0.0  0
 33F  Var_01    C19   N32  C16  C10  -27.97  30.0  2
 33F  Var_02    C20   C19  N32  C16  -89.13  30.0  1
 33F  Var_03    C22   C21  N32  C16   90.26  30.0  1
 33F  Var_04    C22   N33  C20  C19   52.29  30.0  1
 33F  Var_05    N33   C20  C19  N32  -55.80  30.0  1
 33F  Var_06    N33   S48  C14  C7   115.84  30.0  2
 33F  Var_07    C20   N33  S48  C14  115.56  30.0  2
 33F  Var_08    N35   C25  C11  C1   -53.83  30.0  2
 33F  Var_09    N34   C17  C15  C9   177.17  30.0  2
 33F  Var_10    C18   N35  C25  C11  -70.09  30.0  3
 33F  Var_11    F42   C28  O40  C12   66.20  30.0  3
 33F  Var_12    F45   C29  O41  C13   59.47  30.0  3
 33F  Var_13    H23   C23  C26  C27  178.45  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
 33F  chir_01  C22  C18  C21  N33  negativ
 33F  chir_02  C27  C24  C26  N34  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
 33F  plan-1  C1    0.020
 33F  plan-1  C2    0.020
 33F  plan-1  C3    0.020
 33F  plan-1  C4    0.020
 33F  plan-1  C11   0.020
 33F  plan-1  C12   0.020
 33F  plan-1  C25   0.020
 33F  plan-1  O40   0.020
 33F  plan-1  H1    0.020
 33F  plan-1  H2    0.020
 33F  plan-1  H3    0.020
 33F  plan-1  H4    0.020
 33F  plan-2  C5    0.020
 33F  plan-2  C6    0.020
 33F  plan-2  C7    0.020
 33F  plan-2  C8    0.020
 33F  plan-2  C13   0.020
 33F  plan-2  C14   0.020
 33F  plan-2  O41   0.020
 33F  plan-2  S48   0.020
 33F  plan-2  H5    0.020
 33F  plan-2  H6    0.020
 33F  plan-2  H7    0.020
 33F  plan-2  H8    0.020
 33F  plan-3  C9    0.020
 33F  plan-3  C10   0.020
 33F  plan-3  C15   0.020
 33F  plan-3  C16   0.020
 33F  plan-3  N30   0.020
 33F  plan-3  N31   0.020
 33F  plan-3  N32   0.020
 33F  plan-3  H9    0.020
 33F  plan-3  H10   0.020
 33F  plan-3  C17   0.020
 33F  plan-4  C18   0.020
 33F  plan-4  C22   0.020
 33F  plan-4  C25   0.020
 33F  plan-4  N35   0.020
 33F  plan-4  O37   0.020
 33F  plan-4  HN35  0.020
 33F  plan-5  C15   0.020
 33F  plan-5  C27   0.020
 33F  plan-5  N34   0.020
 33F  plan-5  O36   0.020
 33F  plan-5  HN34  0.020
 33F  plan-5  C17   0.020

