# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:26:49 2022
#   Inital geometry file: a 230 line input string
#   Ligand name: (2S,3aS,10Z,11aS,12aR)-2-({8-fluoro-7-methoxy-2-[4-(propan-2-yl)-1,3-thiazol-2-yl]quinolin-4-yl}oxy)-5-methyl-N-[(1-methylcyclopropyl)sulfonyl]-4,14-dioxo-1,2,3,3a,4,5,6,7,8,9,11a,12,13,14-tetradecahydro-12aH-cyclopropa[m]pyrrolo[1,2-c][1,3,6]triazacyclotetradecine-12a-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2c(O[C@H]3C[C@@H]4N(C3)C(=O)N[C@@]5(C[C@H]5\C=C/CCCCN(C)C4=O)C(=O)N[S](=O)(=O)C6(C)CC6)cc(nc2c1F)c7scc(n7)C(C)C
#
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
 39W  39W  (2S,3aS,10Z,11aS,12aR)-2-({8-fluoro-7-methoxy-2-[4-(propan-2-yl)-1,3-thiazol-2-yl]quinolin-4-yl}oxy)-5-methyl-N-[(1-methylcyclopropyl)sulfonyl]-4,14-dioxo-1,2,3,3a,4,5,6,7,8,9,11a,12,13,14-tetradecahydro-12aH-cyclopropa[m]pyrrolo[1,2-c][1,3,6]triazacyclotetradecine-12a-carboxamide  ligand  98  53  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_39W
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
 39W  C1   C  CR6   0   0.421   6.6635   1.1975  -0.9400
 39W  C2   C  CR66  0   0.040   5.4650   0.7006  -0.4036
 39W  C3   C  CR6   0   0.239   6.9008   2.5445  -1.1075
 39W  C4   C  CR66  0  -0.028   4.4703   1.6360  -0.0262
 39W  C5   C  CR16  0  -0.372   5.8944   3.4542  -0.7226
 39W  C6   C  CR16  0  -0.299   4.7092   3.0096  -0.1956
 39W  C8   C  CR6   0   0.222   4.1978  -1.0831   0.2109
 39W  C12  C  CH3   0  -0.442   8.3565   4.2640  -1.8426
 39W  O14  O  O2    0  -0.464   2.3477   2.0036   0.8618
 39W  C15  C  CR5   0  -0.020   4.0723  -2.5452   0.3266
 39W  C18  C  CR5   0   0.385   4.6552  -4.6740   0.2509
 39W  C19  C  CR15  0  -0.570   3.3588  -4.8314   0.6463
 39W  C21  C  CH3   0  -0.650   6.7886  -5.6579   1.0616
 39W  C23  C  CH1   0   0.005   1.0821   1.5895   1.3424
 39W  C24  C  CH2   0  -0.507   0.3482   2.7957   1.9183
 39W  C32  C  CH3   0  -0.553  -2.9516   4.1600   3.1819
 39W  C33  C  CH2   0  -0.318  -3.1382   5.6708   1.2207
 39W  C34  C  CH2   0  -0.440  -4.6380   5.7391   0.9391
 39W  C35  C  CH2   0  -0.420  -5.1588   4.9417  -0.2594
 39W  C36  C  CH2   0  -0.530  -5.4285   3.4649   0.0347
 39W  C37  C  C1    0  -0.206  -6.1054   2.7508  -1.0951
 39W  C38  C  C1    0  -0.206  -5.5639   1.8434  -1.9095
 39W  O50  O  OS    0  -0.637  -6.2538  -2.6815   0.8636
 39W  S47  S  S     0   1.412  -4.9433  -3.1536   0.4603
 39W  O49  O  OS    0  -0.656  -4.0400  -3.6871   1.4665
 39W  C48  C  CT    0  -0.255  -5.0963  -4.3296  -0.8485
 39W  C53  C  CH2   0  -0.470  -6.2284  -5.3058  -0.6758
 39W  C52  C  CH2   0  -0.451  -6.3105  -4.2438  -1.7196
 39W  C51  C  CH3   0  -0.660  -3.7734  -4.7886  -1.4037
 39W  N45  N  NC1   0  -0.833  -4.0752  -1.8836  -0.2056
 39W  O46  O  O     0  -0.434  -5.6574  -1.0648  -1.6121
 39W  C41  C  CT    0   0.038  -3.5880   0.1026  -1.4594
 39W  C43  C  CH2   0  -0.478  -3.5426   0.5422  -2.8985
 39W  C42  C  CH1   0  -0.269  -4.1339   1.4655  -1.8975
 39W  N31  N  NT    0  -0.442  -2.6341   4.4257   1.7887
 39W  C28  C  C     0   0.565  -1.8743   3.6027   1.0517
 39W  O30  O  O     0  -0.499  -1.6827   3.7546  -0.1494
 39W  C25  C  CH1   0  -0.179  -1.1436   2.4477   1.7575
 39W  N40  N  NH1   0  -0.737  -2.3601   0.1185  -0.7317
 39W  C29  C  C     0   0.744  -2.3359   0.8494   0.4320
 39W  O39  O  O     0  -0.495  -3.3638   1.0972   1.0439
 39W  N27  N  NT    0  -0.508  -1.1344   1.2913   0.8751
 39W  C26  C  CH2   0  -0.319   0.1461   1.0875   0.2431
 39W  C10  C  CR6   0   0.507   3.2632   1.1044   0.5078
 39W  O11  O  O2    0  -0.461   8.0825   2.8895  -1.6306
 39W  F13  F  F     0  -0.298   7.6072   0.3247  -1.3056
 39W  C9   C  CR16  0  -0.480   3.1297  -0.2558   0.6252
 39W  N7   N  N     0  -0.455   5.3213  -0.6359  -0.2830
 39W  S17  S  S2    0   0.245   2.5975  -3.3115   0.8043
 39W  N16  N  N     0  -0.381   5.0340  -3.3758   0.0752
 39W  C20  C  CH1   0  -0.312   5.6646  -5.7625   0.0288
 39W  C22  C  CH3   0  -0.671   5.0428  -7.1524   0.0419
 39W  H1   H  HCR6  0   0.301   6.0483   4.5175  -0.8419
 39W  H2   H  HCR6  0   0.271   3.9576   3.7332   0.0866
 39W  H3   H  HCH3  0   0.236   7.6459   4.7170  -2.5375
 39W  H4   H  HCH3  0   0.236   8.3531   4.8285  -0.9074
 39W  H5   H  HCH3  0   0.267   9.3514   4.3113  -2.2768
 39W  H7   H  HCR5  0   0.308   2.8214  -5.7439   0.8499
 39W  H9   H  HCH3  0   0.222   6.4075  -5.8448   2.0675
 39W  H10  H  HCH3  0   0.233   7.5652  -6.3951   0.8538
 39W  H11  H  HCH3  0   0.234   7.2516  -4.6714   1.0531
 39W  H12  H  HCH1  0   0.274   1.2014   0.8207   2.1122
 39W  H13  H  HCH2  0   0.284   0.6081   2.9821   2.9584
 39W  H14  H  HCH2  0   0.276   0.6156   3.6832   1.3422
 39W  H15  H  HCH3  0   0.255  -3.4722   3.2103   3.3000
 39W  H16  H  HCH3  0   0.252  -2.0643   4.1597   3.8162
 39W  H17  H  HCH3  0   0.268  -3.6131   4.9416   3.5462
 39W  H18  H  HCH2  0   0.253  -2.5879   5.8772   0.3049
 39W  H19  H  HCH2  0   0.250  -2.8852   6.4662   1.9268
 39W  H20  H  HCH2  0   0.223  -5.2035   5.4695   1.8373
 39W  H21  H  HCH2  0   0.238  -4.8509   6.7976   0.7665
 39W  H22  H  HCH2  0   0.223  -6.0904   5.4065  -0.5959
 39W  H23  H  HCH2  0   0.219  -4.4578   5.0290  -1.0952
 39W  H24  H  HCH2  0   0.283  -4.5099   2.9568   0.3122
 39W  H25  H  HCH2  0   0.223  -6.0839   3.4070   0.9111
 39W  H26  H  H     0   0.231  -7.1504   3.0029  -1.2554
 39W  H27  H  H     0   0.234  -6.1881   1.3900  -2.6705
 39W  H28  H  HCH2  0   0.282  -6.0123  -6.3250  -0.9693
 39W  H29  H  HCH2  0   0.282  -6.8762  -5.2182   0.1865
 39W  H30  H  HCH2  0   0.283  -7.0087  -3.4343  -1.5653
 39W  H31  H  HCH2  0   0.279  -6.1578  -4.5132  -2.7569
 39W  H32  H  HCH3  0   0.256  -3.1513  -5.2493  -0.6378
 39W  H33  H  HCH3  0   0.259  -3.9540  -5.5341  -2.1770
 39W  H34  H  HCH3  0   0.252  -3.2202  -3.9688  -1.8616
 39W  H35  H  HNC1  0   0.444  -3.1207  -1.7842   0.1220
 39W  H36  H  HCH2  0   0.283  -2.5650   0.7679  -3.3067
 39W  H37  H  HCH2  0   0.281  -4.2100   0.0335  -3.5829
 39W  H38  H  HCH1  0   0.292  -3.4717   2.2591  -1.5673
 39W  H39  H  HCH1  0   0.296  -1.5864   2.1820   2.7150
 39W  H40  H  HNH1  0   0.416  -1.5160   0.0187  -1.2753
 39W  H41  H  HCH2  0   0.259   0.2748   1.6811  -0.6695
 39W  H42  H  HCH2  0   0.271   0.3027   0.0351   0.0025
 39W  H43  H  HCR6  0   0.284   2.2351  -0.6990   1.0378
 39W  H44  H  HCH1  0   0.247   6.1013  -5.5911  -0.9611
 39W  H45  H  HCH3  0   0.235   4.2572  -7.2569  -0.7076
 39W  H46  H  HCH3  0   0.241   5.8039  -7.9039  -0.1699
 39W  H47  H  HCH3  0   0.223   4.6142  -7.3889   1.0180
 39W  C44  C  C     0   0.624  -4.5576  -0.9766  -1.1158

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
 39W  C1   C2   aromatic  1.404  0.020  1.404
 39W  C1   C3   aromatic  1.378  0.020  1.378
 39W  C1   F13  single    1.336  0.020  1.336
 39W  C2   C4   aromatic  1.417  0.020  1.417
 39W  C2   N7   aromatic  1.350  0.020  1.350
 39W  C3   C5   aromatic  1.410  0.020  1.410
 39W  C3   O11  single    1.338  0.020  1.338
 39W  C4   C6   aromatic  1.404  0.020  1.404
 39W  C4   C10  aromatic  1.423  0.020  1.423
 39W  C5   C6   aromatic  1.371  0.020  1.371
 39W  C8   C15  single    1.472  0.020  1.472
 39W  C8   C9   aromatic  1.413  0.020  1.413
 39W  C8   N7   aromatic  1.306  0.020  1.306
 39W  C12  O11  single    1.417  0.020  1.417
 39W  O14  C23  single    1.416  0.020  1.416
 39W  O14  C10  single    1.331  0.020  1.331
 39W  C15  S17  aromatic  1.729  0.020  1.729
 39W  C15  N16  aromatic  1.295  0.020  1.295
 39W  C18  C19  aromatic  1.364  0.020  1.364
 39W  C18  N16  aromatic  1.364  0.020  1.364
 39W  C18  C20  single    1.501  0.020  1.501
 39W  C19  S17  aromatic  1.707  0.020  1.707
 39W  C21  C20  single    1.530  0.020  1.530
 39W  C23  C24  single    1.525  0.020  1.525
 39W  C23  C26  single    1.529  0.020  1.529
 39W  C24  C25  single    1.540  0.020  1.540
 39W  C32  N31  single    1.453  0.020  1.453
 39W  C33  C34  single    1.528  0.020  1.528
 39W  C33  N31  single    1.458  0.020  1.458
 39W  C34  C35  single    1.531  0.020  1.531
 39W  C35  C36  single    1.530  0.020  1.530
 39W  C36  C37  single    1.498  0.020  1.498
 39W  C37  C38  double    1.334  0.020  1.334
 39W  C38  C42  single    1.479  0.020  1.479
 39W  O50  S47  double    1.450  0.020  1.450
 39W  S47  O49  double    1.454  0.020  1.454
 39W  S47  C48  single    1.766  0.020  1.766
 39W  S47  N45  single    1.676  0.020  1.676
 39W  C48  C53  single    1.505  0.020  1.505
 39W  C48  C52  single    1.497  0.020  1.497
 39W  C48  C51  single    1.506  0.020  1.506
 39W  C53  C52  single    1.491  0.020  1.491
 39W  N45  C44  single    1.373  0.020  1.373
 39W  C44  O46  double    1.210  0.020  1.210
 39W  C44  C41  single    1.491  0.020  1.491
 39W  C41  C43  single    1.505  0.020  1.505
 39W  C41  C42  single    1.532  0.020  1.532
 39W  C41  N40  single    1.427  0.020  1.427
 39W  C43  C42  single    1.485  0.020  1.485
 39W  N31  C28  single    1.341  0.020  1.341
 39W  C28  O30  double    1.226  0.020  1.226
 39W  C28  C25  single    1.538  0.020  1.538
 39W  C25  N27  single    1.455  0.020  1.455
 39W  N40  C29  single    1.374  0.020  1.374
 39W  C29  O39  double    1.222  0.020  1.222
 39W  C29  N27  single    1.355  0.020  1.355
 39W  N27  C26  single    1.442  0.020  1.442
 39W  C10  C9   aromatic  1.372  0.020  1.372
 39W  C20  C22  single    1.523  0.020  1.523
 39W  C5   H1   single    0.930  0.020  1.080
 39W  C6   H2   single    0.930  0.020  1.080
 39W  C12  H3   single    0.970  0.020  1.090
 39W  C12  H4   single    0.970  0.020  1.090
 39W  C12  H5   single    0.970  0.020  1.090
 39W  C19  H7   single    0.930  0.020  1.080
 39W  C21  H9   single    0.970  0.020  1.090
 39W  C21  H10  single    0.970  0.020  1.090
 39W  C21  H11  single    0.970  0.020  1.090
 39W  C23  H12  single    0.970  0.020  1.090
 39W  C24  H13  single    0.970  0.020  1.090
 39W  C24  H14  single    0.970  0.020  1.090
 39W  C32  H15  single    0.970  0.020  1.090
 39W  C32  H16  single    0.970  0.020  1.090
 39W  C32  H17  single    0.970  0.020  1.090
 39W  C33  H18  single    0.970  0.020  1.090
 39W  C33  H19  single    0.970  0.020  1.090
 39W  C34  H20  single    0.970  0.020  1.090
 39W  C34  H21  single    0.970  0.020  1.090
 39W  C35  H22  single    0.970  0.020  1.090
 39W  C35  H23  single    0.970  0.020  1.090
 39W  C36  H24  single    0.970  0.020  1.090
 39W  C36  H25  single    0.970  0.020  1.090
 39W  C37  H26  single    0.930  0.020  1.080
 39W  C38  H27  single    0.930  0.020  1.080
 39W  C53  H28  single    0.970  0.020  1.090
 39W  C53  H29  single    0.970  0.020  1.090
 39W  C52  H30  single    0.970  0.020  1.090
 39W  C52  H31  single    0.970  0.020  1.090
 39W  C51  H32  single    0.970  0.020  1.090
 39W  C51  H33  single    0.970  0.020  1.090
 39W  C51  H34  single    0.970  0.020  1.090
 39W  N45  H35  single    0.860  0.020  1.020
 39W  C43  H36  single    0.970  0.020  1.090
 39W  C43  H37  single    0.970  0.020  1.090
 39W  C42  H38  single    0.970  0.020  1.090
 39W  C25  H39  single    0.970  0.020  1.090
 39W  N40  H40  single    0.890  0.020  1.040
 39W  C26  H41  single    0.970  0.020  1.090
 39W  C26  H42  single    0.970  0.020  1.090
 39W  C9   H43  single    0.930  0.020  1.080
 39W  C20  H44  single    0.970  0.020  1.090
 39W  C22  H45  single    0.970  0.020  1.090
 39W  C22  H46  single    0.970  0.020  1.090
 39W  C22  H47  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
 39W  F13  C1   C3   118.92  3.000
 39W  F13  C1   C2   118.44  3.000
 39W  C3   C1   C2   122.64  3.000
 39W  N7   C2   C4   123.74  3.000
 39W  N7   C2   C1   118.39  3.000
 39W  C4   C2   C1   117.87  3.000
 39W  O11  C3   C5   124.81  3.000
 39W  O11  C3   C1   116.86  3.000
 39W  C5   C3   C1   118.33  3.000
 39W  C10  C4   C6   123.70  3.000
 39W  C10  C4   C2   116.67  3.000
 39W  C6   C4   C2   119.62  3.000
 39W  H1   C5   C6   118.97  3.000
 39W  H1   C5   C3   120.19  3.000
 39W  C6   C5   C3   120.84  3.000
 39W  H2   C6   C5   118.97  3.000
 39W  H2   C6   C4   120.33  3.000
 39W  C5   C6   C4   120.69  3.000
 39W  N7   C8   C9   124.09  3.000
 39W  N7   C8   C15  116.30  3.000
 39W  C9   C8   C15  119.61  3.000
 39W  H5   C12  H4   108.81  3.000
 39W  H5   C12  H3   108.87  3.000
 39W  H4   C12  H3   109.17  3.000
 39W  H5   C12  O11  106.20  3.000
 39W  H4   C12  O11  111.87  3.000
 39W  H3   C12  O11  111.81  3.000
 39W  C10  O14  C23  120.50  3.000
 39W  N16  C15  S17  113.74  3.000
 39W  N16  C15  C8   123.94  3.000
 39W  S17  C15  C8   122.31  3.000
 39W  C20  C18  N16  118.98  3.000
 39W  C20  C18  C19  126.74  3.000
 39W  N16  C18  C19  114.27  3.000
 39W  H7   C19  S17  120.91  3.000
 39W  H7   C19  C18  128.74  3.000
 39W  S17  C19  C18  110.35  3.000
 39W  H11  C21  H10  107.93  3.000
 39W  H11  C21  H9   108.08  3.000
 39W  H10  C21  H9   107.96  3.000
 39W  H11  C21  C20  111.64  3.000
 39W  H10  C21  C20  110.38  3.000
 39W  H9   C21  C20  110.72  3.000
 39W  H12  C23  C26  109.99  3.000
 39W  H12  C23  C24  110.03  3.000
 39W  C26  C23  C24  103.69  3.000
 39W  H12  C23  O14  110.29  3.000
 39W  C26  C23  O14  113.54  3.000
 39W  C24  C23  O14  109.09  3.000
 39W  H14  C24  H13  107.86  3.000
 39W  H14  C24  C25  111.46  3.000
 39W  H13  C24  C25  111.70  3.000
 39W  H14  C24  C23  109.03  3.000
 39W  H13  C24  C23  112.43  3.000
 39W  C25  C24  C23  104.36  3.000
 39W  H17  C32  H16  107.49  3.000
 39W  H17  C32  H15  107.44  3.000
 39W  H16  C32  H15  108.99  3.000
 39W  H17  C32  N31  108.83  3.000
 39W  H16  C32  N31  112.32  3.000
 39W  H15  C32  N31  111.57  3.000
 39W  H19  C33  H18  106.77  3.000
 39W  H19  C33  N31  106.83  3.000
 39W  H18  C33  N31  108.36  3.000
 39W  H19  C33  C34  108.28  3.000
 39W  H18  C33  C34  109.44  3.000
 39W  N31  C33  C34  116.70  3.000
 39W  H21  C34  H20  105.51  3.000
 39W  H21  C34  C35  108.33  3.000
 39W  H20  C34  C35  109.76  3.000
 39W  H21  C34  C33  105.28  3.000
 39W  H20  C34  C33  110.17  3.000
 39W  C35  C34  C33  117.07  3.000
 39W  H23  C35  H22  106.06  3.000
 39W  H23  C35  C36  109.68  3.000
 39W  H22  C35  C36  108.61  3.000
 39W  H23  C35  C34  109.78  3.000
 39W  H22  C35  C34  108.00  3.000
 39W  C36  C35  C34  114.35  3.000
 39W  H25  C36  H24  106.07  3.000
 39W  H25  C36  C37  107.91  3.000
 39W  H24  C36  C37  110.61  3.000
 39W  H25  C36  C35  108.07  3.000
 39W  H24  C36  C35  110.60  3.000
 39W  C37  C36  C35  113.25  3.000
 39W  H26  C37  C38  117.26  3.000
 39W  H26  C37  C36  115.79  3.000
 39W  C38  C37  C36  126.95  3.000
 39W  H27  C38  C42  117.11  3.000
 39W  H27  C38  C37  118.65  3.000
 39W  C42  C38  C37  124.14  3.000
 39W  N45  S47  C48  104.77  3.000
 39W  N45  S47  O49  103.37  3.000
 39W  C48  S47  O49  108.81  3.000
 39W  N45  S47  O50  109.39  3.000
 39W  C48  S47  O50  110.15  3.000
 39W  O49  S47  O50  119.24  3.000
 39W  C51  C48  C52  121.02  3.000
 39W  C51  C48  C53  120.35  3.000
 39W  C52  C48  C53   59.58  3.000
 39W  C51  C48  S47  113.58  3.000
 39W  C52  C48  S47  117.61  3.000
 39W  C53  C48  S47  114.34  3.000
 39W  H29  C53  H28  114.32  3.000
 39W  H29  C53  C52  117.85  3.000
 39W  H28  C53  C52  119.46  3.000
 39W  H29  C53  C48  119.30  3.000
 39W  H28  C53  C48  115.44  3.000
 39W  C52  C53  C48   59.94  3.000
 39W  H31  C52  H30  114.49  3.000
 39W  H31  C52  C53  119.06  3.000
 39W  H30  C52  C53  117.99  3.000
 39W  H31  C52  C48  115.41  3.000
 39W  H30  C52  C48  118.96  3.000
 39W  C53  C52  C48   60.48  3.000
 39W  H34  C51  H33  107.50  3.000
 39W  H34  C51  H32  108.89  3.000
 39W  H33  C51  H32  107.73  3.000
 39W  H34  C51  C48  111.81  3.000
 39W  H33  C51  C48  108.94  3.000
 39W  H32  C51  C48  111.80  3.000
 39W  H35  N45  C44  118.70  3.000
 39W  H35  N45  S47  115.69  3.000
 39W  C44  N45  S47  125.59  3.000
 39W  N40  C41  C42  116.26  3.000
 39W  N40  C41  C43  117.27  3.000
 39W  C42  C41  C43   58.51  3.000
 39W  N40  C41  C44  116.74  3.000
 39W  C42  C41  C44  118.56  3.000
 39W  C43  C41  C44  116.82  3.000
 39W  H37  C43  H36  114.58  3.000
 39W  H37  C43  C42  118.22  3.000
 39W  H36  C43  C42  118.95  3.000
 39W  H37  C43  C41  116.65  3.000
 39W  H36  C43  C41  116.64  3.000
 39W  C42  C43  C41   61.64  3.000
 39W  H38  C42  C43  114.64  3.000
 39W  H38  C42  C41  110.25  3.000
 39W  C43  C42  C41   59.84  3.000
 39W  H38  C42  C38  113.94  3.000
 39W  C43  C42  C38  122.58  3.000
 39W  C41  C42  C38  125.03  3.000
 39W  C28  N31  C33  120.38  3.000
 39W  C28  N31  C32  122.58  3.000
 39W  C33  N31  C32  116.99  3.000
 39W  C25  C28  O30  117.93  3.000
 39W  C25  C28  N31  118.54  3.000
 39W  O30  C28  N31  123.45  3.000
 39W  H39  C25  N27  110.02  3.000
 39W  H39  C25  C28  113.20  3.000
 39W  N27  C25  C28  108.76  3.000
 39W  H39  C25  C24  110.95  3.000
 39W  N27  C25  C24  103.70  3.000
 39W  C28  C25  C24  109.78  3.000
 39W  H40  N40  C29  119.61  3.000
 39W  H40  N40  C41  116.35  3.000
 39W  C29  N40  C41  116.92  3.000
 39W  N27  C29  O39  121.08  3.000
 39W  N27  C29  N40  117.78  3.000
 39W  O39  C29  N40  121.14  3.000
 39W  C26  N27  C29  126.72  3.000
 39W  C26  N27  C25  112.57  3.000
 39W  C29  N27  C25  116.88  3.000
 39W  H42  C26  H41  108.78  3.000
 39W  H42  C26  N27  111.13  3.000
 39W  H41  C26  N27  113.11  3.000
 39W  H42  C26  C23  112.80  3.000
 39W  H41  C26  C23  110.42  3.000
 39W  N27  C26  C23  100.49  3.000
 39W  C9   C10  O14  125.46  3.000
 39W  C9   C10  C4   119.02  3.000
 39W  O14  C10  C4   115.52  3.000
 39W  C12  O11  C3   118.64  3.000
 39W  H43  C9   C10  121.33  3.000
 39W  H43  C9   C8   119.85  3.000
 39W  C10  C9   C8   118.81  3.000
 39W  C8   N7   C2   117.67  3.000
 39W  C19  S17  C15   89.35  3.000
 39W  C18  N16  C15  112.29  3.000
 39W  H44  C20  C22  108.26  3.000
 39W  H44  C20  C21  107.85  3.000
 39W  C22  C20  C21  110.89  3.000
 39W  H44  C20  C18  106.76  3.000
 39W  C22  C20  C18  112.71  3.000
 39W  C21  C20  C18  110.16  3.000
 39W  H47  C22  H46  107.36  3.000
 39W  H47  C22  H45  108.10  3.000
 39W  H46  C22  H45  107.65  3.000
 39W  H47  C22  C20  111.45  3.000
 39W  H46  C22  C20  110.02  3.000
 39W  H45  C22  C20  112.07  3.000
 39W  C41  C44  O46  123.33  3.000
 39W  C41  C44  N45  113.74  3.000
 39W  O46  C44  N45  122.91  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
 39W  CONST_01  C6   C4   C2   C1      0.00   0.0  0
 39W  CONST_02  C10  C4   C2   C1    180.00   0.0  0
 39W  CONST_03  C8   N7   C2   C1    180.00   0.0  0
 39W  CONST_04  C6   C5   C3   C1      0.00   0.0  0
 39W  CONST_05  C5   C3   C1   C2      0.00   0.0  0
 39W  CONST_06  C5   C6   C4   C2      0.00   0.0  0
 39W  CONST_07  C9   C10  C4   C2      0.00   0.0  0
 39W  CONST_08  C15  C8   N7   C2    180.00   0.0  0
 39W  CONST_09  C9   C8   N7   C2      0.00   0.0  0
 39W  CONST_10  C4   C2   C1   C3      0.00   0.0  0
 39W  CONST_11  N7   C2   C1   C3    180.00   0.0  0
 39W  CONST_12  C4   C6   C5   C3      0.00   0.0  0
 39W  CONST_13  C8   N7   C2   C4      0.00   0.0  0
 39W  CONST_14  C8   C9   C10  C4      0.00   0.0  0
 39W  CONST_15  C10  C4   C6   C5    180.00   0.0  0
 39W  CONST_16  N7   C2   C4   C6    180.00   0.0  0
 39W  CONST_17  C9   C10  C4   C6    180.00   0.0  0
 39W  CONST_18  C19  S17  C15  C8    180.00   0.0  0
 39W  CONST_19  C18  N16  C15  C8    180.00   0.0  0
 39W  CONST_20  C10  C9   C8   C15   180.00   0.0  0
 39W  CONST_21  C18  C19  S17  C15     0.00   0.0  0
 39W  CONST_22  C19  C18  N16  C15     0.00   0.0  0
 39W  CONST_23  S17  C15  N16  C18     0.00   0.0  0
 39W  CONST_24  N16  C15  S17  C19     0.00   0.0  0
 39W  CONST_25  N7   C2   C4   C10     0.00   0.0  0
 39W  CONST_26  N7   C8   C9   C10     0.00   0.0  0
 39W  CONST_27  S17  C15  C8   C9      0.00   0.0  0
 39W  CONST_28  N16  C15  C8   C9    180.00   0.0  0
 39W  CONST_29  S17  C15  C8   N7    180.00   0.0  0
 39W  CONST_30  N16  C15  C8   N7      0.00   0.0  0
 39W  CONST_31  N16  C18  C19  S17     0.00   0.0  0
 39W  CONST_32  C25  C28  N31  C33   180.00   0.0  0
 39W  CONST_35  C26  N27  C29  N40     0.00   0.0  0
 39W  CONST_36  O11  C3   C1   C2    180.00   0.0  0
 39W  CONST_37  O14  C10  C4   C2    180.00   0.0  0
 39W  CONST_38  F13  C1   C2   C4    180.00   0.0  0
 39W  CONST_39  F13  C1   C3   C5    180.00   0.0  0
 39W  CONST_40  O14  C10  C4   C6      0.00   0.0  0
 39W  CONST_41  O11  C3   C5   C6    180.00   0.0  0
 39W  CONST_42  O14  C10  C9   C8    180.00   0.0  0
 39W  CONST_43  C20  C18  N16  C15   180.00   0.0  0
 39W  CONST_44  N7   C2   C1   F13     0.00   0.0  0
 39W  CONST_45  C20  C18  C19  S17   180.00   0.0  0
 39W  CONST_46  C25  C28  N31  C32     0.00   0.0  0
 39W  CONST_47  O30  C28  N31  C33     0.00   0.0  0
 39W  CONST_50  C26  N27  C29  O39   180.00   0.0  0
 39W  CONST_51  H1   C5   C3   C1    180.00   0.0  0
 39W  CONST_52  H2   C6   C4   C2    180.00   0.0  0
 39W  CONST_53  H43  C9   C10  C4    180.00   0.0  0
 39W  CONST_54  H7   C19  S17  C15   180.00   0.0  0
 39W  CONST_55  H40  N40  C29  N27     0.00   0.0  0
 39W  CONST_56  O30  C28  N31  C32   180.00   0.0  0
 39W  CONST_57  C41  C44  N45  S47   180.00   0.0  0
 39W  CONST_58  H35  N45  C44  C41     0.00   0.0  0
 39W  CONST_59  O46  C44  N45  S47     0.00   0.0  0
 39W  Var_01    C42  C38  C37  C36    -5.37   0.0  0
 39W  Var_02    C25  N27  C26  C23    32.79  30.0  3
 39W  Var_03    C36  C35  C34  C33    83.40  30.0  1
 39W  Var_04    C28  N31  C33  C34   109.34  30.0  1
 39W  Var_05    C37  C36  C35  C34   172.35  30.0  1
 39W  Var_06    N31  C33  C34  C35   -73.44  30.0  1
 39W  Var_07    C38  C37  C36  C35   108.29  30.0  1
 39W  Var_08    C41  C42  C38  C37   111.92  30.0  1
 39W  Var_09    C43  C41  C42  C38   110.69  30.0  1
 39W  Var_10    C29  N40  C41  C43   124.26  30.0  1
 39W  Var_11    C9   C10  O14  C23    -3.53  30.0  2
 39W  Var_12    C52  C53  C48  S47   108.92  30.0  1
 39W  Var_13    H26  C37  C38  C42   175.00   0.0  0
 39W  Var_14    H30  C52  C53  C48  -109.22  30.0  1
 39W  Var_15    C21  C20  C18  C19  -113.84  30.0  2
 39W  Var_16    C53  C48  S47  O50   -41.30  30.0  3
 39W  Var_17    H15  C32  N31  C33   123.25  30.0  3
 39W  Var_18    H32  C51  C48  C53   -81.89  30.0  3
 39W  Var_19    C44  N45  S47  C48    72.97  30.0  3
 39W  Var_20    H3   C12  O11  C3    -60.83  30.0  3
 39W  Var_21    H9   C21  C20  C18    65.16  30.0  3
 39W  Var_22    H45  C22  C20  C18    57.59  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
 39W  chir_01  C23  O14  C24  C26  negativ
 39W  chir_05  C25  C24  C28  N27  negativ
 39W  chir_06  C48  C53  C52  C51  both
 39W  chir_07  C41  C42  C43  C44  both
 39W  chir_08  C42  C38  C41  C43  both

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
 39W  plan-1  C36  0.020
 39W  plan-1  C37  0.020
 39W  plan-1  C38  0.020
 39W  plan-1  C42  0.020
 39W  plan-1  H26  0.020
 39W  plan-1  H27  0.020
 39W  plan-2  C32  0.020
 39W  plan-2  C33  0.020
 39W  plan-2  N31  0.020
 39W  plan-2  C28  0.020
 39W  plan-2  O30  0.020
 39W  plan-2  C25  0.020
 39W  plan-3  C8   0.020
 39W  plan-3  C15  0.020
 39W  plan-3  C18  0.020
 39W  plan-3  C19  0.020
 39W  plan-3  S17  0.020
 39W  plan-3  N16  0.020
 39W  plan-3  C20  0.020
 39W  plan-3  H7   0.020
 39W  plan-4  C1   0.020
 39W  plan-4  C2   0.020
 39W  plan-4  C3   0.020
 39W  plan-4  C4   0.020
 39W  plan-4  C5   0.020
 39W  plan-4  C6   0.020
 39W  plan-4  C8   0.020
 39W  plan-4  O14  0.020
 39W  plan-4  C15  0.020
 39W  plan-4  C10  0.020
 39W  plan-4  O11  0.020
 39W  plan-4  F13  0.020
 39W  plan-4  C9   0.020
 39W  plan-4  N7   0.020
 39W  plan-4  H1   0.020
 39W  plan-4  H2   0.020
 39W  plan-4  H43  0.020
 39W  plan-5  S47  0.020
 39W  plan-5  N45  0.020
 39W  plan-5  O46  0.020
 39W  plan-5  C41  0.020
 39W  plan-5  H35  0.020
 39W  plan-5  C44  0.020
 39W  plan-6  C41  0.020
 39W  plan-6  C25  0.020
 39W  plan-6  N40  0.020
 39W  plan-6  C29  0.020
 39W  plan-6  O39  0.020
 39W  plan-6  N27  0.020
 39W  plan-6  C26  0.020
 39W  plan-6  H40  0.020

