# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  2 22:22:45 2021
#   Inital geometry file: a 228 line input string
#   Ligand name: 2-fluoro-4-{[(1R)-6-(2-{4-[1-(4-methoxyphenyl)-5-methyl-6-oxo-1,6-dihydropyridazin-3-yl]-1H-1,2,3-triazol-1-yl}ethoxy)-1-methyl-1-{2-oxo-2-[(1,3-thiazol-2-yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)N2N=C(C=C(C)C2=O)c3cn(CCOc4cc5CCN[C@](C)(CC(=O)Nc6sccn6)c5cc4Oc7ccc(C(O)=O)c(F)c7)nn3
#
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
 PVM  PVM  '2-fluoro-4-{[(1R)-6-(2-{4-[1-(4-methoxyphenyl)-5-methyl-6-oxo-1,6-dihydropyridazin-3-yl]-1H-1,2,3-triazol-1-yl}ethoxy)-1-methyl-1-{2-oxo-2-[(1,3-thiazol-2-yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}benzoic acid'  ligand  90  55  .  2021-08-20  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_PVM
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
 PVM  N    N  NH1   0  -0.595   89.1791  -44.2370  22.8794
 PVM  C    C  CH2   0  -0.318   90.3493  -43.9633  22.0702
 PVM  O    O  O2    0  -0.458   90.1387  -49.5021  19.4481
 PVM  C1   C  CT    0   0.012   89.0938  -45.5844  23.4246
 PVM  C10  C  C     0   0.564   90.2867  -47.1018  25.1964
 PVM  C13  C  CR5   0   0.299   91.9036  -48.8578  25.6268
 PVM  C14  C  CR15  0  -0.504   92.1121  -51.0203  26.6619
 PVM  C15  C  CR15  0  -0.025   93.2679  -50.4471  26.2526
 PVM  C17  C  CH2   0  -0.572   90.1345  -45.7370  24.5792
 PVM  C18  C  CH3   0  -0.640   87.6699  -45.7449  23.9586
 PVM  C19  C  CR6   0   0.407   90.1177  -50.9523  22.3266
 PVM  C2   C  CR6   0   0.115   89.3771  -46.5880  22.3148
 PVM  C20  C  CR16  0  -0.327   91.4152  -50.4842  22.5167
 PVM  C21  C  CR16  0  -0.208   92.3486  -51.3112  23.1060
 PVM  C22  C  CR6   0  -0.297   92.0348  -52.6003  23.5382
 PVM  C23  C  CR6   0   0.579   90.7336  -53.0384  23.2985
 PVM  C24  C  CR16  0  -0.488   89.7797  -52.2474  22.7004
 PVM  C25  C  CH2   0  -0.196   91.0221  -49.2767  18.3707
 PVM  C26  C  CH2   0  -0.342   91.2020  -50.6009  17.6621
 PVM  C28  C  CR15  0  -0.034   92.8560  -51.7941  19.1259
 PVM  C29  C  CR5   0   0.150   92.7191  -52.9240  19.8960
 PVM  C3   C  CR6   0   0.051   89.9293  -46.2083  21.0922
 PVM  C32  C  CR6   0   0.164   93.7064  -53.6158  20.7118
 PVM  C33  C  CR16  0  -0.260   93.3973  -54.8572  21.3417
 PVM  C34  C  CR6   0  -0.038   94.3399  -55.4910  22.0707
 PVM  C35  C  CR6   0   0.533   95.6519  -54.8762  22.2075
 PVM  C38  C  CH3   0  -0.710   94.1113  -56.7796  22.7801
 PVM  C4   C  CH2   0  -0.488   90.2380  -44.7680  20.7923
 PVM  C40  C  CR6   0   0.305   97.0415  -52.9778  21.6258
 PVM  C41  C  CR16  0  -0.251   98.2020  -53.4983  21.0667
 PVM  C42  C  CR16  0  -0.349   99.3832  -52.7886  21.1453
 PVM  C43  C  CR6   0   0.393   99.4208  -51.5450  21.7834
 PVM  C44  C  CR16  0  -0.389   98.2545  -51.0272  22.3426
 PVM  C45  C  CR16  0  -0.248   97.0719  -51.7514  22.2636
 PVM  C47  C  CH3   0  -0.439  100.7048  -49.6548  22.4200
 PVM  C48  C  C     0   0.554   93.0066  -53.4165  24.2877
 PVM  C5   C  CR16  0  -0.349   89.0990  -47.9405  22.5186
 PVM  C6   C  CR6   0   0.212   89.3714  -48.8797  21.5524
 PVM  C7   C  CR6   0   0.355   89.9163  -48.5079  20.3230
 PVM  C8   C  CR16  0  -0.435   90.1896  -47.1670  20.1101
 PVM  F    F  F     0  -0.293   90.3678  -54.2737  23.6439
 PVM  N11  N  NH1   0  -0.688   91.5215  -47.6602  25.0678
 PVM  N16  N  N     0  -0.417   93.1454  -49.2223  25.6598
 PVM  N27  N  NR5   0  -0.254   91.6504  -51.6431  18.5621
 PVM  N30  N  N     0  -0.321   91.4542  -53.3735  19.7524
 PVM  N31  N  N     0  -0.082   90.8175  -52.5949  18.9536
 PVM  N36  N  NR6   0  -0.459   95.8083  -53.6868  21.5229
 PVM  N37  N  N     0  -0.258   94.8732  -53.0668  20.8084
 PVM  O12  O  O     0  -0.455   89.3994  -47.6874  25.7939
 PVM  O39  O  O     0  -0.472   96.5609  -55.3466  22.8772
 PVM  O46  O  O2    0  -0.467  100.6128  -50.9266  21.8072
 PVM  O49  O  OH1   0  -0.598   94.2469  -52.9409  24.1916
 PVM  O50  O  O     0  -0.431   92.7369  -54.3943  24.9422
 PVM  O9   O  O2    0  -0.498   89.1187  -50.2081  21.8002
 PVM  S    S  S2    0   0.233   90.7842  -49.9816  26.3119
 PVM  H1   H  HNH1  0   0.357   89.0980  -43.5648  23.6321
 PVM  H3   H  HCH2  0   0.206   91.3031  -44.1959  22.5657
 PVM  H4   H  HCH2  0   0.248   90.3686  -42.8971  21.8436
 PVM  H5   H  HCR5  0   0.298   91.9703  -51.9671  27.1579
 PVM  H6   H  HCR5  0   0.269   94.2491  -50.8847  26.3632
 PVM  H7   H  HCH2  0   0.272   91.1042  -45.3890  24.2214
 PVM  H8   H  HCH2  0   0.282   89.8335  -45.0615  25.3859
 PVM  H9   H  HCH3  0   0.232   87.4690  -44.9792  24.7111
 PVM  H10  H  HCH3  0   0.236   86.9546  -45.6190  23.1461
 PVM  H11  H  HCH3  0   0.238   87.4952  -46.7100  24.4273
 PVM  H12  H  HCR6  0   0.282   91.7064  -49.4841  22.2299
 PVM  H13  H  HCR6  0   0.284   93.3454  -50.9257  23.2585
 PVM  H14  H  HCR6  0   0.292   88.7805  -52.6295  22.5351
 PVM  H15  H  HCH2  0   0.245   91.9817  -48.8929  18.7335
 PVM  H16  H  HCH2  0   0.258   90.6190  -48.5548  17.6540
 PVM  H17  H  HCH2  0   0.297   91.9278  -50.4852  16.8585
 PVM  H18  H  HCH2  0   0.294   90.2643  -50.9391  17.2254
 PVM  H19  H  HCR5  0   0.314   93.6851  -51.1340  18.9364
 PVM  H20  H  HCR6  0   0.282   92.4057  -55.2748  21.2255
 PVM  H21  H  HCH3  0   0.256   94.7941  -57.5504  22.4196
 PVM  H22  H  HCH3  0   0.254   94.2891  -56.6704  23.8505
 PVM  H23  H  HCH3  0   0.251   93.0910  -57.1280  22.6352
 PVM  H24  H  HCH2  0   0.246   91.1592  -44.6964  20.2106
 PVM  H25  H  HCH2  0   0.251   89.4407  -44.3508  20.1698
 PVM  H26  H  HCR6  0   0.270   98.1837  -54.4514  20.5547
 PVM  H27  H  HCR6  0   0.270  100.2876  -53.1893  20.7056
 PVM  H28  H  HCR6  0   0.286   98.2449  -50.0707  22.8469
 PVM  H29  H  HCR6  0   0.270   96.1700  -51.3468  22.7042
 PVM  H30  H  HCH3  0   0.262  101.7403  -49.3395  22.3211
 PVM  H31  H  HCH3  0   0.231  100.0634  -48.9186  21.9292
 PVM  H32  H  HCH3  0   0.231  100.4489  -49.6934  23.4818
 PVM  H33  H  HCR6  0   0.271   88.6656  -48.2904  23.4456
 PVM  H34  H  HCR6  0   0.280   90.6170  -46.8361  19.1713
 PVM  H35  H  HNH1  0   0.427   92.2573  -47.1484  24.6022
 PVM  H36  H  HOH1  0   0.482   94.8337  -53.4514  24.7684

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
 PVM  C26  N27  single    1.448  0.020  1.448
 PVM  C26  C25  single    1.513  0.020  1.513
 PVM  N27  N31  aromatic  1.324  0.020  1.324
 PVM  N27  C28  aromatic  1.339  0.020  1.339
 PVM  C25  O    single    1.411  0.020  1.411
 PVM  N31  N30  aromatic  1.284  0.020  1.284
 PVM  C28  C29  aromatic  1.374  0.020  1.374
 PVM  C42  C41  aromatic  1.380  0.020  1.380
 PVM  C42  C43  aromatic  1.398  0.020  1.398
 PVM  O    C7   single    1.343  0.020  1.343
 PVM  O46  C43  single    1.343  0.020  1.343
 PVM  O46  C47  single    1.415  0.020  1.415
 PVM  N30  C29  aromatic  1.350  0.020  1.350
 PVM  C41  C40  aromatic  1.389  0.020  1.389
 PVM  C29  C32  single    1.456  0.020  1.456
 PVM  C43  C44  aromatic  1.393  0.020  1.393
 PVM  C8   C7   aromatic  1.385  0.020  1.385
 PVM  C8   C3   aromatic  1.397  0.020  1.397
 PVM  C7   C6   aromatic  1.395  0.020  1.395
 PVM  C32  N37  double    1.293  0.020  1.293
 PVM  C32  C33  single    1.426  0.020  1.426
 PVM  N37  N36  single    1.330  0.020  1.330
 PVM  C4   C3   single    1.503  0.020  1.503
 PVM  C4   C    single    1.514  0.020  1.514
 PVM  C40  N36  single    1.426  0.020  1.426
 PVM  C40  C45  aromatic  1.383  0.020  1.383
 PVM  C3   C2   aromatic  1.394  0.020  1.394
 PVM  C44  C45  aromatic  1.389  0.020  1.389
 PVM  C33  C34  double    1.350  0.020  1.350
 PVM  N36  C35  single    1.381  0.020  1.381
 PVM  C6   O9   single    1.375  0.020  1.375
 PVM  C6   C5   aromatic  1.375  0.020  1.375
 PVM  O9   C19  single    1.352  0.020  1.352
 PVM  C    N    single    1.449  0.020  1.449
 PVM  C34  C35  single    1.455  0.020  1.455
 PVM  C34  C38  single    1.489  0.020  1.489
 PVM  C35  O39  double    1.223  0.020  1.223
 PVM  C2   C5   aromatic  1.396  0.020  1.396
 PVM  C2   C1   single    1.523  0.020  1.523
 PVM  C19  C24  aromatic  1.390  0.020  1.390
 PVM  C19  C20  aromatic  1.392  0.020  1.392
 PVM  N    C1   single    1.456  0.020  1.456
 PVM  C24  C23  aromatic  1.376  0.020  1.376
 PVM  C20  C21  aromatic  1.379  0.020  1.379
 PVM  C1   C18  single    1.529  0.020  1.529
 PVM  C1   C17  single    1.562  0.020  1.562
 PVM  C23  F    single    1.334  0.020  1.334
 PVM  C23  C22  aromatic  1.394  0.020  1.394
 PVM  C21  C22  aromatic  1.395  0.020  1.395
 PVM  C22  C48  single    1.474  0.020  1.474
 PVM  C48  O50  double    1.207  0.020  1.207
 PVM  C48  O49  single    1.332  0.020  1.332
 PVM  C17  C10  single    1.506  0.020  1.506
 PVM  C10  N11  single    1.361  0.020  1.361
 PVM  C10  O12  double    1.219  0.020  1.219
 PVM  N11  C13  single    1.376  0.020  1.376
 PVM  C13  N16  aromatic  1.295  0.020  1.295
 PVM  C13  S    aromatic  1.728  0.020  1.728
 PVM  N16  C15  aromatic  1.366  0.020  1.366
 PVM  S    C14  aromatic  1.722  0.020  1.722
 PVM  C15  C14  aromatic  1.354  0.020  1.354
 PVM  N    H1   single    0.890  0.020  1.040
 PVM  C    H3   single    0.970  0.020  1.090
 PVM  C    H4   single    0.970  0.020  1.090
 PVM  C14  H5   single    0.930  0.020  1.080
 PVM  C15  H6   single    0.930  0.020  1.080
 PVM  C17  H7   single    0.970  0.020  1.090
 PVM  C17  H8   single    0.970  0.020  1.090
 PVM  C18  H9   single    0.970  0.020  1.090
 PVM  C18  H10  single    0.970  0.020  1.090
 PVM  C18  H11  single    0.970  0.020  1.090
 PVM  C20  H12  single    0.930  0.020  1.080
 PVM  C21  H13  single    0.930  0.020  1.080
 PVM  C24  H14  single    0.930  0.020  1.080
 PVM  C25  H15  single    0.970  0.020  1.090
 PVM  C25  H16  single    0.970  0.020  1.090
 PVM  C26  H17  single    0.970  0.020  1.090
 PVM  C26  H18  single    0.970  0.020  1.090
 PVM  C28  H19  single    0.930  0.020  1.080
 PVM  C33  H20  single    0.930  0.020  1.080
 PVM  C38  H21  single    0.970  0.020  1.090
 PVM  C38  H22  single    0.970  0.020  1.090
 PVM  C38  H23  single    0.970  0.020  1.090
 PVM  C4   H24  single    0.970  0.020  1.090
 PVM  C4   H25  single    0.970  0.020  1.090
 PVM  C41  H26  single    0.930  0.020  1.080
 PVM  C42  H27  single    0.930  0.020  1.080
 PVM  C44  H28  single    0.930  0.020  1.080
 PVM  C45  H29  single    0.930  0.020  1.080
 PVM  C47  H30  single    0.970  0.020  1.090
 PVM  C47  H31  single    0.970  0.020  1.090
 PVM  C47  H32  single    0.970  0.020  1.090
 PVM  C5   H33  single    0.930  0.020  1.080
 PVM  C8   H34  single    0.930  0.020  1.080
 PVM  N11  H35  single    0.860  0.020  1.020
 PVM  O49  H36  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
 PVM  H1   N    C1   109.35  3.000
 PVM  H1   N    C    110.76  3.000
 PVM  C1   N    C    115.55  3.000
 PVM  H4   C    H3   106.56  3.000
 PVM  H4   C    C4   110.22  3.000
 PVM  H3   C    C4   109.37  3.000
 PVM  H4   C    N    108.37  3.000
 PVM  H3   C    N    114.14  3.000
 PVM  C4   C    N    108.16  3.000
 PVM  C7   O    C25  118.87  3.000
 PVM  C2   C1   C18  111.01  3.000
 PVM  C18  C1   C17  110.61  3.000
 PVM  C2   C1   C17  110.51  3.000
 PVM  C17  C1   N    109.16  3.000
 PVM  C18  C1   N    106.41  3.000
 PVM  C2   C1   N    109.03  3.000
 PVM  O12  C10  N11  120.62  3.000
 PVM  O12  C10  C17  124.24  3.000
 PVM  N11  C10  C17  115.14  3.000
 PVM  S    C13  N16  115.35  3.000
 PVM  S    C13  N11  123.19  3.000
 PVM  N16  C13  N11  121.45  3.000
 PVM  H5   C14  S    121.46  3.000
 PVM  H5   C14  C15  128.55  3.000
 PVM  S    C14  C15  109.98  3.000
 PVM  H6   C15  N16  119.28  3.000
 PVM  H6   C15  C14  124.98  3.000
 PVM  N16  C15  C14  115.74  3.000
 PVM  H8   C17  H7   106.82  3.000
 PVM  H8   C17  C10  106.57  3.000
 PVM  H7   C17  C10  109.51  3.000
 PVM  H8   C17  C1   107.54  3.000
 PVM  H7   C17  C1   108.58  3.000
 PVM  C10  C17  C1   117.32  3.000
 PVM  H11  C18  H10  108.57  3.000
 PVM  H11  C18  H9   107.20  3.000
 PVM  H10  C18  H9   108.17  3.000
 PVM  H11  C18  C1   113.17  3.000
 PVM  H10  C18  C1   109.80  3.000
 PVM  H9   C18  C1   109.78  3.000
 PVM  O9   C19  C24  115.97  3.000
 PVM  C24  C19  C20  120.21  3.000
 PVM  O9   C19  C20  123.82  3.000
 PVM  C5   C2   C3   118.09  3.000
 PVM  C5   C2   C1   119.68  3.000
 PVM  C3   C2   C1   122.22  3.000
 PVM  H12  C20  C21  119.09  3.000
 PVM  H12  C20  C19  121.74  3.000
 PVM  C21  C20  C19  119.17  3.000
 PVM  H13  C21  C22  119.59  3.000
 PVM  H13  C21  C20  118.10  3.000
 PVM  C22  C21  C20  122.28  3.000
 PVM  C48  C22  C23  121.94  3.000
 PVM  C48  C22  C21  121.38  3.000
 PVM  C23  C22  C21  116.56  3.000
 PVM  F    C23  C24  117.05  3.000
 PVM  F    C23  C22  120.17  3.000
 PVM  C24  C23  C22  122.77  3.000
 PVM  H14  C24  C23  120.23  3.000
 PVM  H14  C24  C19  120.82  3.000
 PVM  C23  C24  C19  118.95  3.000
 PVM  H16  C25  H15  107.97  3.000
 PVM  H16  C25  C26  108.33  3.000
 PVM  H15  C25  C26  110.96  3.000
 PVM  H16  C25  O    112.01  3.000
 PVM  H15  C25  O    110.58  3.000
 PVM  C26  C25  O    106.99  3.000
 PVM  H18  C26  H17  108.13  3.000
 PVM  H18  C26  N27  107.00  3.000
 PVM  H17  C26  N27  109.19  3.000
 PVM  H18  C26  C25  110.95  3.000
 PVM  H17  C26  C25  109.39  3.000
 PVM  N27  C26  C25  112.07  3.000
 PVM  H19  C28  N27  123.37  3.000
 PVM  H19  C28  C29  132.80  3.000
 PVM  N27  C28  C29  103.82  3.000
 PVM  N30  C29  C32  122.47  3.000
 PVM  C32  C29  C28  129.59  3.000
 PVM  N30  C29  C28  107.91  3.000
 PVM  C8   C3   C4   118.63  3.000
 PVM  C4   C3   C2   121.15  3.000
 PVM  C8   C3   C2   120.22  3.000
 PVM  N37  C32  C33  122.15  3.000
 PVM  C33  C32  C29  120.95  3.000
 PVM  N37  C32  C29  116.88  3.000
 PVM  H20  C33  C34  121.11  3.000
 PVM  H20  C33  C32  119.15  3.000
 PVM  C34  C33  C32  119.74  3.000
 PVM  C38  C34  C35  117.35  3.000
 PVM  C38  C34  C33  123.82  3.000
 PVM  C35  C34  C33  118.81  3.000
 PVM  O39  C35  N36  121.23  3.000
 PVM  O39  C35  C34  123.98  3.000
 PVM  N36  C35  C34  114.79  3.000
 PVM  H23  C38  H22  108.40  3.000
 PVM  H23  C38  H21  108.46  3.000
 PVM  H22  C38  H21  107.04  3.000
 PVM  H23  C38  C34  110.97  3.000
 PVM  H22  C38  C34  110.86  3.000
 PVM  H21  C38  C34  110.98  3.000
 PVM  H25  C4   H24  106.66  3.000
 PVM  H25  C4   C3   109.22  3.000
 PVM  H24  C4   C3   110.02  3.000
 PVM  H25  C4   C    109.33  3.000
 PVM  H24  C4   C    110.66  3.000
 PVM  C3   C4   C    110.85  3.000
 PVM  N36  C40  C45  119.56  3.000
 PVM  C45  C40  C41  119.96  3.000
 PVM  N36  C40  C41  120.47  3.000
 PVM  H26  C41  C42  119.62  3.000
 PVM  H26  C41  C40  120.41  3.000
 PVM  C42  C41  C40  119.96  3.000
 PVM  H27  C42  C43  119.48  3.000
 PVM  H27  C42  C41  120.10  3.000
 PVM  C43  C42  C41  120.41  3.000
 PVM  O46  C43  C44  124.39  3.000
 PVM  C44  C43  C42  119.42  3.000
 PVM  O46  C43  C42  116.19  3.000
 PVM  H28  C44  C45  118.70  3.000
 PVM  H28  C44  C43  121.55  3.000
 PVM  C45  C44  C43  119.75  3.000
 PVM  H29  C45  C44  119.44  3.000
 PVM  H29  C45  C40  120.06  3.000
 PVM  C44  C45  C40  120.49  3.000
 PVM  H32  C47  H31  108.83  3.000
 PVM  H32  C47  H30  108.77  3.000
 PVM  H31  C47  H30  108.84  3.000
 PVM  H32  C47  O46  111.96  3.000
 PVM  H31  C47  O46  111.89  3.000
 PVM  H30  C47  O46  106.46  3.000
 PVM  O50  C48  O49  122.44  3.000
 PVM  O49  C48  C22  112.31  3.000
 PVM  O50  C48  C22  125.24  3.000
 PVM  H33  C5   C6   117.43  3.000
 PVM  H33  C5   C2   121.24  3.000
 PVM  C6   C5   C2   121.33  3.000
 PVM  O9   C6   C7   119.22  3.000
 PVM  O9   C6   C5   119.81  3.000
 PVM  C7   C6   C5   120.97  3.000
 PVM  C8   C7   C6   118.07  3.000
 PVM  C6   C7   O    116.20  3.000
 PVM  C8   C7   O    125.73  3.000
 PVM  H34  C8   C7   120.45  3.000
 PVM  H34  C8   C3   118.24  3.000
 PVM  C7   C8   C3   121.31  3.000
 PVM  H35  N11  C13  115.23  3.000
 PVM  H35  N11  C10  119.76  3.000
 PVM  C13  N11  C10  124.79  3.000
 PVM  C15  N16  C13  110.46  3.000
 PVM  N31  N27  C28  111.14  3.000
 PVM  C28  N27  C26  128.42  3.000
 PVM  N31  N27  C26  120.43  3.000
 PVM  N31  N30  C29  109.19  3.000
 PVM  N30  N31  N27  107.93  3.000
 PVM  N37  N36  C40  114.52  3.000
 PVM  C40  N36  C35  119.35  3.000
 PVM  N37  N36  C35  126.01  3.000
 PVM  N36  N37  C32  118.47  3.000
 PVM  C47  O46  C43  118.64  3.000
 PVM  H36  O49  C48  109.46  3.000
 PVM  C6   O9   C19  117.78  3.000
 PVM  C14  S    C13   88.47  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
 PVM  CONST_01  C14  C15  N16  C13     0.00   0.0  0
 PVM  CONST_02  C15  C14  S    C13     0.00   0.0  0
 PVM  CONST_03  N16  C13  S    C14     0.00   0.0  0
 PVM  CONST_04  S    C13  N16  C15     0.00   0.0  0
 PVM  CONST_05  C22  C23  C24  C19     0.00   0.0  0
 PVM  CONST_06  C22  C21  C20  C19     0.00   0.0  0
 PVM  CONST_07  C7   C8   C3   C2      0.00   0.0  0
 PVM  CONST_08  C7   C6   C5   C2      0.00   0.0  0
 PVM  CONST_09  C23  C24  C19  C20     0.00   0.0  0
 PVM  CONST_10  C23  C22  C21  C20     0.00   0.0  0
 PVM  CONST_11  C24  C19  C20  C21     0.00   0.0  0
 PVM  CONST_12  C24  C23  C22  C21     0.00   0.0  0
 PVM  CONST_13  N30  N31  N27  C28     0.00   0.0  0
 PVM  CONST_14  N31  N30  C29  C28     0.00   0.0  0
 PVM  CONST_15  N31  N27  C28  C29     0.00   0.0  0
 PVM  CONST_16  N27  N31  N30  C29     0.00   0.0  0
 PVM  CONST_17  C6   C7   C8   C3      0.00   0.0  0
 PVM  CONST_18  C6   C5   C2   C3      0.00   0.0  0
 PVM  CONST_19  C43  C42  C41  C40     0.00   0.0  0
 PVM  CONST_20  C43  C44  C45  C40     0.00   0.0  0
 PVM  CONST_21  C44  C43  C42  C41     0.00   0.0  0
 PVM  CONST_22  C44  C45  C40  C41     0.00   0.0  0
 PVM  CONST_23  C45  C40  C41  C42     0.00   0.0  0
 PVM  CONST_24  C45  C44  C43  C42     0.00   0.0  0
 PVM  CONST_25  C8   C7   C6   C5      0.00   0.0  0
 PVM  CONST_26  C8   C3   C2   C5      0.00   0.0  0
 PVM  CONST_27  S    C14  C15  N16     0.00   0.0  0
 PVM  CONST_28  N30  C29  C28  N27     0.00   0.0  0
 PVM  CONST_29  N27  C28  C29  C32   180.00   0.0  0
 PVM  CONST_30  N31  N30  C29  C32   180.00   0.0  0
 PVM  CONST_31  N36  C40  C41  C42   180.00   0.0  0
 PVM  CONST_32  N36  C40  C45  C44   180.00   0.0  0
 PVM  CONST_33  N37  N36  C35  C34     0.00   0.0  0
 PVM  CONST_34  C40  N36  C35  C34   180.00   0.0  0
 PVM  CONST_35  C3   C8   C7   O     180.00   0.0  0
 PVM  CONST_36  C5   C6   C7   O     180.00   0.0  0
 PVM  CONST_37  N11  C13  S    C14   180.00   0.0  0
 PVM  CONST_38  N11  C13  N16  C15   180.00   0.0  0
 PVM  CONST_39  F    C23  C24  C19   180.00   0.0  0
 PVM  CONST_40  O9   C6   C5   C2    180.00   0.0  0
 PVM  CONST_41  C48  C22  C21  C20   180.00   0.0  0
 PVM  CONST_42  O9   C19  C20  C21   180.00   0.0  0
 PVM  CONST_43  F    C23  C22  C21   180.00   0.0  0
 PVM  CONST_44  O9   C19  C24  C23   180.00   0.0  0
 PVM  CONST_45  C48  C22  C23  C24   180.00   0.0  0
 PVM  CONST_46  N30  N31  N27  C26   180.00   0.0  0
 PVM  CONST_47  C29  C28  N27  C26   180.00   0.0  0
 PVM  CONST_48  O46  C43  C42  C41   180.00   0.0  0
 PVM  CONST_49  O46  C43  C44  C45   180.00   0.0  0
 PVM  CONST_50  O9   C6   C7   C8    180.00   0.0  0
 PVM  CONST_51  O39  C35  N36  C40     0.00   0.0  0
 PVM  CONST_52  O39  C35  N36  N37   180.00   0.0  0
 PVM  CONST_53  H33  C5   C2   C1      0.00   0.0  0
 PVM  CONST_54  H6   C15  N16  C13   180.00   0.0  0
 PVM  CONST_55  H5   C14  S    C13   180.00   0.0  0
 PVM  CONST_56  H13  C21  C20  C19   180.00   0.0  0
 PVM  CONST_57  H34  C8   C3   C2    180.00   0.0  0
 PVM  CONST_58  H14  C24  C19  C20   180.00   0.0  0
 PVM  CONST_59  H12  C20  C21  C22   180.00   0.0  0
 PVM  CONST_60  H19  C28  C29  C32     0.00   0.0  0
 PVM  CONST_61  H27  C42  C41  C40   180.00   0.0  0
 PVM  CONST_62  H28  C44  C45  C40   180.00   0.0  0
 PVM  CONST_63  H29  C45  C40  C41   180.00   0.0  0
 PVM  CONST_64  H26  C41  C42  C43   180.00   0.0  0
 PVM  CONST_65  N16  C13  N11  C10   180.00   0.0  0
 PVM  CONST_66  S    C13  N11  C10     0.00   0.0  0
 PVM  CONST_67  H35  N11  C13  N16     0.00   0.0  0
 PVM  CONST_68  C17  C10  N11  C13   180.00   0.0  0
 PVM  CONST_69  O12  C10  N11  C13     0.00   0.0  0
 PVM  CONST_70  H36  O49  C48  C22   180.00   0.0  0
 PVM  Var_01    C3   C4   C    N     -50.14  30.0  1
 PVM  Var_02    C8   C3   C4   C    -160.62  30.0  1
 PVM  Var_03    C4   C    N    C1     68.48  30.0  1
 PVM  Var_04    N37  C32  C29  C28     4.57  30.0  2
 PVM  Var_05    C41  C40  N36  C35    68.36  30.0  3
 PVM  Var_06    C7   C6   O9   C19    88.04  30.0  2
 PVM  Var_07    O50  C48  C22  C21   162.78  30.0  2
 PVM  Var_08    N31  N27  C26  C25   106.41  30.0  2
 PVM  Var_09    C8   C7   O    C25    17.66  30.0  2
 PVM  Var_10    H21  C38  C34  C33   120.28  30.0  3
 PVM  Var_11    N27  C26  C25  O     -55.23  30.0  1
 PVM  Var_12    N11  C10  C17  C1    118.17  30.0  3
 PVM  Var_13    H30  C47  O46  C43  -179.58  30.0  3
 PVM  Var_14    H15  C25  O    C7     52.44  30.0  2

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
 PVM  chir_01  C1  N  C2  C17  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
 PVM  plan-1  C13  0.020
 PVM  plan-1  C14  0.020
 PVM  plan-1  C15  0.020
 PVM  plan-1  N11  0.020
 PVM  plan-1  N16  0.020
 PVM  plan-1  S    0.020
 PVM  plan-1  H5   0.020
 PVM  plan-1  H6   0.020
 PVM  plan-2  C22  0.020
 PVM  plan-2  C48  0.020
 PVM  plan-2  O49  0.020
 PVM  plan-2  O50  0.020
 PVM  plan-2  H36  0.020
 PVM  plan-3  C26  0.020
 PVM  plan-3  C28  0.020
 PVM  plan-3  C29  0.020
 PVM  plan-3  C32  0.020
 PVM  plan-3  N27  0.020
 PVM  plan-3  N30  0.020
 PVM  plan-3  N31  0.020
 PVM  plan-3  H19  0.020
 PVM  plan-4  O    0.020
 PVM  plan-4  C1   0.020
 PVM  plan-4  C2   0.020
 PVM  plan-4  C3   0.020
 PVM  plan-4  C4   0.020
 PVM  plan-4  C5   0.020
 PVM  plan-4  C6   0.020
 PVM  plan-4  C7   0.020
 PVM  plan-4  C8   0.020
 PVM  plan-4  O9   0.020
 PVM  plan-4  H33  0.020
 PVM  plan-4  H34  0.020
 PVM  plan-5  C19  0.020
 PVM  plan-5  C20  0.020
 PVM  plan-5  C21  0.020
 PVM  plan-5  C22  0.020
 PVM  plan-5  C23  0.020
 PVM  plan-5  C24  0.020
 PVM  plan-5  C48  0.020
 PVM  plan-5  F    0.020
 PVM  plan-5  O9   0.020
 PVM  plan-5  H12  0.020
 PVM  plan-5  H13  0.020
 PVM  plan-5  H14  0.020
 PVM  plan-6  C29  0.020
 PVM  plan-6  C32  0.020
 PVM  plan-6  C33  0.020
 PVM  plan-6  C34  0.020
 PVM  plan-6  C35  0.020
 PVM  plan-6  C38  0.020
 PVM  plan-6  C40  0.020
 PVM  plan-6  N36  0.020
 PVM  plan-6  N37  0.020
 PVM  plan-6  O39  0.020
 PVM  plan-6  H20  0.020
 PVM  plan-7  C40  0.020
 PVM  plan-7  C41  0.020
 PVM  plan-7  C42  0.020
 PVM  plan-7  C43  0.020
 PVM  plan-7  C44  0.020
 PVM  plan-7  C45  0.020
 PVM  plan-7  N36  0.020
 PVM  plan-7  O46  0.020
 PVM  plan-7  H26  0.020
 PVM  plan-7  H27  0.020
 PVM  plan-7  H28  0.020
 PVM  plan-7  H29  0.020
 PVM  plan-8  C10  0.020
 PVM  plan-8  C13  0.020
 PVM  plan-8  C17  0.020
 PVM  plan-8  N11  0.020
 PVM  plan-8  O12  0.020
 PVM  plan-8  H35  0.020

