# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun 21 02:36:15 2020
#   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  89  55  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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  -0.589    4.8334   3.1693  -0.8667
 PVM  C    C  CH2    0  -0.330    3.9967   3.9128   0.0593
 PVM  O    O  O2     0  -0.460    0.3922  -0.9270   1.3061
 PVM  C1   C  CT     0   0.009    5.0625   1.7848  -0.4619
 PVM  C10  C  C      0   0.579    6.7812   1.7551  -2.3341
 PVM  C13  C  CR5    0   0.296    7.4436   3.1057  -4.2331
 PVM  C14  C  CR15   0  -0.515    9.3541   4.2542  -5.1428
 PVM  C15  C  CR15   0  -0.023    8.2121   4.3423  -5.8638
 PVM  C17  C  CH2    0  -0.601    5.6062   1.0488  -1.7068
 PVM  C18  C  CH3    0  -0.632    6.0799   1.7517   0.6848
 PVM  C19  C  CR6    0   0.390    2.5998  -2.9012   1.9162
 PVM  C2   C  CR6    0   0.127    3.7838   1.0917   0.0070
 PVM  C20  C  CR16   0  -0.335    2.8285  -2.2309   3.1114
 PVM  C21  C  CR16   0  -0.267    2.8342  -2.9554   4.2916
 PVM  C22  C  CR6    0  -0.320    2.6232  -4.3325   4.3501
 PVM  C23  C  CR6    0   0.530    2.4027  -4.9530   3.1237
 PVM  C24  C  CR16   0  -0.498    2.3858  -4.2724   1.9208
 PVM  C25  C  CH2    0  -0.174   -0.8130  -0.2487   1.5820
 PVM  C26  C  CH2    0  -0.336   -1.8001  -1.3131   2.0342
 PVM  C28  C  CR15   0  -0.028   -4.1448  -0.6583   1.4350
 PVM  C29  C  CR5    0   0.136   -5.0798   0.0669   2.1338
 PVM  C3   C  CR6    0   0.054    2.6382   1.8229   0.3086
 PVM  C32  C  CR6    0   0.162   -6.4268   0.4619   1.7429
 PVM  C33  C  CR16   0  -0.260   -7.2497   1.2393   2.6105
 PVM  C34  C  CR6    0  -0.031   -8.4930   1.5904   2.2175
 PVM  C35  C  CR6    0   0.543   -8.9657   1.1592   0.9106
 PVM  C38  C  CH3    0  -0.715   -9.4277   2.3966   3.0502
 PVM  C4   C  CH2    0  -0.518    2.5988   3.3211   0.1608
 PVM  C40  C  CR6    0   0.309   -8.4167  -0.0563  -1.1134
 PVM  C41  C  CR16   0  -0.249   -8.5967   0.8288  -2.1689
 PVM  C42  C  CR16   0  -0.349   -8.9323   0.3507  -3.4194
 PVM  C43  C  CR6    0   0.393   -9.0925  -1.0220  -3.6322
 PVM  C44  C  CR16   0  -0.389   -8.9058  -1.9059  -2.5715
 PVM  C45  C  CR16   0  -0.247   -8.5720  -1.4146  -1.3157
 PVM  C47  C  CH3    0  -0.439   -9.6348  -2.7673  -5.1439
 PVM  C48  C  C      0   0.411    2.6510  -5.0437   5.7004
 PVM  C5   C  CR16   0  -0.364    3.7547  -0.2932   0.1871
 PVM  C6   C  CR6    0   0.230    2.6157  -0.9379   0.6120
 PVM  C7   C  CR6    0   0.357    1.4541  -0.2110   0.8964
 PVM  C8   C  CR16   0  -0.434    1.4862   1.1648   0.7475
 PVM  F    F  F      0  -0.305    2.1931  -6.2739   3.0436
 PVM  N11  N  NH1    0  -0.688    6.5209   2.3863  -3.5131
 PVM  N16  N  N      0  -0.423    7.1293   3.6894  -5.3447
 PVM  N27  N  NR5    0  -0.268   -3.0995  -0.7219   2.2709
 PVM  N30  N  N      0  -0.320   -4.5425   0.3936   3.3291
 PVM  N31  N  N      0  -0.085   -3.3512  -0.0818   3.4022
 PVM  N36  N  NR6    0  -0.467   -8.0491   0.4279   0.1779
 PVM  N37  N  N      0  -0.258   -6.8278   0.0812   0.5734
 PVM  O12  O  O      0  -0.453    7.9021   1.7686  -1.8592
 PVM  O39  O  O      0  -0.470  -10.0787   1.4039   0.4689
 PVM  O46  O  O2     0  -0.467   -9.4230  -1.3937  -4.8796
 PVM  O49  O  OC    -1  -0.592    2.8944  -4.3208   6.6858
 PVM  O50  O  O      0  -0.587    2.4318  -6.2673   5.7116
 PVM  O9   O  O2     0  -0.505    2.5978  -2.3055   0.6948
 PVM  S    S  S2     0   0.226    9.0874   3.3034  -3.7297
 PVM  H1   H  HNH1   0   0.343    4.3695   3.1798  -1.7698
 PVM  H3   H  HCH2   0   0.238    4.4768   3.9294   1.0400
 PVM  H4   H  HCH2   0   0.248    3.9431   4.9502  -0.2740
 PVM  H5   H  HCR5   0   0.302   10.3185   4.6859  -5.3574
 PVM  H6   H  HCR5   0   0.272    8.1081   4.8809  -6.7947
 PVM  H7   H  HCH2   0   0.292    5.9339   0.0443  -1.4379
 PVM  H8   H  HCH2   0   0.282    4.7990   0.9350  -2.4348
 PVM  H9   H  HCH3   0   0.234    5.6644   2.1995   1.5871
 PVM  H10  H  HCH3   0   0.232    6.3536   0.7267   0.9347
 PVM  H11  H  HCH3   0   0.243    6.9866   2.2928   0.4224
 PVM  H12  H  HCR6   0   0.272    3.0068  -1.1643   3.1371
 PVM  H13  H  HCR6   0   0.259    3.0146  -2.4335   5.2213
 PVM  H14  H  HCR6   0   0.280    2.2092  -4.8065   0.9954
 PVM  H15  H  HCH2   0   0.245   -0.6766   0.4990   2.3701
 PVM  H16  H  HCH2   0   0.244   -1.1887   0.2627   0.6891
 PVM  H17  H  HCH2   0   0.291   -1.9155  -2.0817   1.2723
 PVM  H18  H  HCH2   0   0.295   -1.4677  -1.7886   2.9556
 PVM  H19  H  HCR5   0   0.319   -4.1487  -1.1141   0.4599
 PVM  H20  H  HCR6   0   0.283   -6.8654   1.5402   3.5766
 PVM  H21  H  HCH3   0   0.254   -8.9731   2.6616   4.0019
 PVM  H22  H  HCH3   0   0.258   -9.7124   3.3155   2.5358
 PVM  H23  H  HCH3   0   0.258  -10.3487   1.8469   3.2493
 PVM  H24  H  HCH2   0   0.250    2.0530   3.7642   0.9973
 PVM  H25  H  HCH2   0   0.250    2.0326   3.5772  -0.7412
 PVM  H26  H  HCR6   0   0.271   -8.4657   1.8926  -2.0201
 PVM  H27  H  HCR6   0   0.271   -9.0698   1.0382  -4.2441
 PVM  H28  H  HCR6   0   0.287   -9.0183  -2.9738  -2.6970
 PVM  H29  H  HCR6   0   0.273   -8.4344  -2.1059  -0.4943
 PVM  H30  H  HCH3   0   0.231   -8.7341  -3.3614  -4.9701
 PVM  H31  H  HCH3   0   0.231  -10.4493  -3.1757  -4.5406
 PVM  H32  H  HCH3   0   0.262   -9.9052  -2.8409  -6.1941
 PVM  H33  H  HCR6   0   0.260    4.6301  -0.8993  -0.0149
 PVM  H34  H  HCR6   0   0.280    0.6100   1.7613   0.9699
 PVM  H35  H  HNH1   0   0.426    5.5943   2.3479  -3.9126

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    1.447  0.020  1.447
 PVM  C26  C25  single    1.520  0.020  1.520
 PVM  N27  N31  aromatic  1.324  0.020  1.324
 PVM  N27  C28  aromatic  1.340  0.020  1.340
 PVM  C25  O    single    1.410  0.020  1.410
 PVM  N31  N30  aromatic  1.285  0.020  1.285
 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    1.345  0.020  1.345
 PVM  O46  C43  single    1.343  0.020  1.343
 PVM  O46  C47  single    1.415  0.020  1.415
 PVM  N30  C29  aromatic  1.351  0.020  1.351
 PVM  C41  C40  aromatic  1.389  0.020  1.389
 PVM  C29  C32  single    1.457  0.020  1.457
 PVM  C43  C44  aromatic  1.393  0.020  1.393
 PVM  C8   C7   aromatic  1.384  0.020  1.384
 PVM  C8   C3   aromatic  1.397  0.020  1.397
 PVM  C7   C6   aromatic  1.399  0.020  1.399
 PVM  C32  N37  double    1.294  0.020  1.294
 PVM  C32  C33  single    1.426  0.020  1.426
 PVM  N37  N36  single    1.330  0.020  1.330
 PVM  C4   C3   single    1.506  0.020  1.506
 PVM  C4   C    single    1.521  0.020  1.521
 PVM  C40  N36  single    1.427  0.020  1.427
 PVM  C40  C45  aromatic  1.382  0.020  1.382
 PVM  C3   C2   aromatic  1.392  0.020  1.392
 PVM  C44  C45  aromatic  1.389  0.020  1.389
 PVM  C33  C34  double    1.350  0.020  1.350
 PVM  N36  C35  single    1.383  0.020  1.383
 PVM  C6   O9   single    1.370  0.020  1.370
 PVM  C6   C5   aromatic  1.376  0.020  1.376
 PVM  O9   C19  single    1.359  0.020  1.359
 PVM  C    N    single    1.453  0.020  1.453
 PVM  C34  C35  single    1.455  0.020  1.455
 PVM  C34  C38  single    1.489  0.020  1.489
 PVM  C35  O39  double    1.222  0.020  1.222
 PVM  C2   C5   aromatic  1.397  0.020  1.397
 PVM  C2   C1   single    1.528  0.020  1.528
 PVM  C19  C24  aromatic  1.388  0.020  1.388
 PVM  C19  C20  aromatic  1.389  0.020  1.389
 PVM  N    C1   single    1.460  0.020  1.460
 PVM  C24  C23  aromatic  1.382  0.020  1.382
 PVM  C20  C21  aromatic  1.385  0.020  1.385
 PVM  C1   C18  single    1.533  0.020  1.533
 PVM  C1   C17  single    1.545  0.020  1.545
 PVM  C23  F    single    1.340  0.020  1.340
 PVM  C23  C22  aromatic  1.392  0.020  1.392
 PVM  C21  C22  aromatic  1.394  0.020  1.394
 PVM  C22  C48  single    1.526  0.020  1.526
 PVM  C48  O50  deloc     1.243  0.020  1.243
 PVM  C48  O49  deloc     1.246  0.020  1.246
 PVM  C17  C10  single    1.508  0.020  1.508
 PVM  C10  N11  single    1.362  0.020  1.362
 PVM  C10  O12  double    1.217  0.020  1.217
 PVM  N11  C13  single    1.374  0.020  1.374
 PVM  C13  N16  aromatic  1.294  0.020  1.294
 PVM  C13  S    aromatic  1.730  0.020  1.730
 PVM  N16  C15  aromatic  1.367  0.020  1.367
 PVM  S    C14  aromatic  1.724  0.020  1.724
 PVM  C15  C14  aromatic  1.353  0.020  1.353
 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

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   109.15  3.000
 PVM  H1   N    C    107.36  3.000
 PVM  C1   N    C    113.51  3.000
 PVM  H4   C    H3   106.35  3.000
 PVM  H4   C    C4   110.19  3.000
 PVM  H3   C    C4   110.49  3.000
 PVM  H4   C    N    108.67  3.000
 PVM  H3   C    N    109.08  3.000
 PVM  C4   C    N    111.88  3.000
 PVM  C7   O    C25  118.58  3.000
 PVM  C2   C1   C18  108.41  3.000
 PVM  C18  C1   C17  111.02  3.000
 PVM  C2   C1   C17  109.00  3.000
 PVM  C17  C1   N    106.47  3.000
 PVM  C18  C1   N    109.38  3.000
 PVM  C2   C1   N    112.57  3.000
 PVM  O12  C10  N11  120.55  3.000
 PVM  O12  C10  C17  124.09  3.000
 PVM  N11  C10  C17  115.35  3.000
 PVM  S    C13  N16  115.40  3.000
 PVM  S    C13  N11  123.05  3.000
 PVM  N16  C13  N11  121.54  3.000
 PVM  H5   C14  S    121.49  3.000
 PVM  H5   C14  C15  128.51  3.000
 PVM  S    C14  C15  110.00  3.000
 PVM  H6   C15  N16  119.28  3.000
 PVM  H6   C15  C14  124.93  3.000
 PVM  N16  C15  C14  115.79  3.000
 PVM  H8   C17  H7   106.88  3.000
 PVM  H8   C17  C10  110.32  3.000
 PVM  H7   C17  C10  107.46  3.000
 PVM  H8   C17  C1   109.05  3.000
 PVM  H7   C17  C1   110.24  3.000
 PVM  C10  C17  C1   112.72  3.000
 PVM  H11  C18  H10  108.28  3.000
 PVM  H11  C18  H9   108.25  3.000
 PVM  H10  C18  H9   107.01  3.000
 PVM  H11  C18  C1   111.21  3.000
 PVM  H10  C18  C1   111.00  3.000
 PVM  H9   C18  C1   110.94  3.000
 PVM  O9   C19  C24  115.84  3.000
 PVM  C24  C19  C20  119.95  3.000
 PVM  O9   C19  C20  124.19  3.000
 PVM  C5   C2   C3   118.41  3.000
 PVM  C5   C2   C1   120.44  3.000
 PVM  C3   C2   C1   121.12  3.000
 PVM  H12  C20  C21  119.67  3.000
 PVM  H12  C20  C19  121.55  3.000
 PVM  C21  C20  C19  118.78  3.000
 PVM  H13  C21  C22  117.76  3.000
 PVM  H13  C21  C20  118.75  3.000
 PVM  C22  C21  C20  123.49  3.000
 PVM  C48  C22  C23  125.07  3.000
 PVM  C48  C22  C21  119.64  3.000
 PVM  C23  C22  C21  115.29  3.000
 PVM  F    C23  C24  115.57  3.000
 PVM  F    C23  C22  121.12  3.000
 PVM  C24  C23  C22  123.31  3.000
 PVM  H14  C24  C23  120.18  3.000
 PVM  H14  C24  C19  120.64  3.000
 PVM  C23  C24  C19  119.18  3.000
 PVM  H16  C25  H15  108.09  3.000
 PVM  H16  C25  C26  110.28  3.000
 PVM  H15  C25  C26  110.18  3.000
 PVM  H16  C25  O    110.99  3.000
 PVM  H15  C25  O    111.27  3.000
 PVM  C26  C25  O    106.04  3.000
 PVM  H18  C26  H17  108.44  3.000
 PVM  H18  C26  N27  108.31  3.000
 PVM  H17  C26  N27  107.93  3.000
 PVM  H18  C26  C25  111.05  3.000
 PVM  H17  C26  C25  110.79  3.000
 PVM  N27  C26  C25  110.22  3.000
 PVM  H19  C28  N27  123.22  3.000
 PVM  H19  C28  C29  132.97  3.000
 PVM  N27  C28  C29  103.80  3.000
 PVM  N30  C29  C32  122.65  3.000
 PVM  C32  C29  C28  129.46  3.000
 PVM  N30  C29  C28  107.88  3.000
 PVM  C8   C3   C4   118.54  3.000
 PVM  C4   C3   C2   121.52  3.000
 PVM  C8   C3   C2   119.94  3.000
 PVM  N37  C32  C33  122.11  3.000
 PVM  C33  C32  C29  121.19  3.000
 PVM  N37  C32  C29  116.70  3.000
 PVM  H20  C33  C34  120.95  3.000
 PVM  H20  C33  C32  119.32  3.000
 PVM  C34  C33  C32  119.73  3.000
 PVM  C38  C34  C35  117.31  3.000
 PVM  C38  C34  C33  123.79  3.000
 PVM  C35  C34  C33  118.91  3.000
 PVM  O39  C35  N36  121.20  3.000
 PVM  O39  C35  C34  124.14  3.000
 PVM  N36  C35  C34  114.66  3.000
 PVM  H23  C38  H22  106.87  3.000
 PVM  H23  C38  H21  108.42  3.000
 PVM  H22  C38  H21  108.46  3.000
 PVM  H23  C38  C34  111.05  3.000
 PVM  H22  C38  C34  110.87  3.000
 PVM  H21  C38  C34  111.03  3.000
 PVM  H25  C4   H24  106.10  3.000
 PVM  H25  C4   C3   109.08  3.000
 PVM  H24  C4   C3   109.96  3.000
 PVM  H25  C4   C    109.21  3.000
 PVM  H24  C4   C    110.63  3.000
 PVM  C3   C4   C    111.68  3.000
 PVM  N36  C40  C45  119.66  3.000
 PVM  C45  C40  C41  120.03  3.000
 PVM  N36  C40  C41  120.31  3.000
 PVM  H26  C41  C42  119.64  3.000
 PVM  H26  C41  C40  120.41  3.000
 PVM  C42  C41  C40  119.94  3.000
 PVM  H27  C42  C43  119.54  3.000
 PVM  H27  C42  C41  120.07  3.000
 PVM  C43  C42  C41  120.39  3.000
 PVM  O46  C43  C44  124.37  3.000
 PVM  C44  C43  C42  119.44  3.000
 PVM  O46  C43  C42  116.18  3.000
 PVM  H28  C44  C45  118.63  3.000
 PVM  H28  C44  C43  121.63  3.000
 PVM  C45  C44  C43  119.74  3.000
 PVM  H29  C45  C44  119.39  3.000
 PVM  H29  C45  C40  120.15  3.000
 PVM  C44  C45  C40  120.46  3.000
 PVM  H32  C47  H31  108.83  3.000
 PVM  H32  C47  H30  108.78  3.000
 PVM  H31  C47  H30  108.87  3.000
 PVM  H32  C47  O46  106.47  3.000
 PVM  H31  C47  O46  111.79  3.000
 PVM  H30  C47  O46  112.01  3.000
 PVM  O50  C48  O49  126.75  3.000
 PVM  O49  C48  C22  115.64  3.000
 PVM  O50  C48  C22  117.60  3.000
 PVM  H33  C5   C6   117.66  3.000
 PVM  H33  C5   C2   120.91  3.000
 PVM  C6   C5   C2   121.43  3.000
 PVM  O9   C6   C7   119.68  3.000
 PVM  O9   C6   C5   119.81  3.000
 PVM  C7   C6   C5   120.43  3.000
 PVM  C8   C7   C6   118.36  3.000
 PVM  C6   C7   O    116.16  3.000
 PVM  C8   C7   O    125.48  3.000
 PVM  H34  C8   C7   120.43  3.000
 PVM  H34  C8   C3   118.17  3.000
 PVM  C7   C8   C3   121.40  3.000
 PVM  H35  N11  C13  115.39  3.000
 PVM  H35  N11  C10  120.01  3.000
 PVM  C13  N11  C10  124.60  3.000
 PVM  C15  N16  C13  110.44  3.000
 PVM  N31  N27  C28  111.21  3.000
 PVM  C28  N27  C26  128.16  3.000
 PVM  N31  N27  C26  120.53  3.000
 PVM  N31  N30  C29  109.25  3.000
 PVM  N30  N31  N27  107.85  3.000
 PVM  N37  N36  C40  114.66  3.000
 PVM  C40  N36  C35  119.22  3.000
 PVM  N37  N36  C35  126.10  3.000
 PVM  N36  N37  C32  118.48  3.000
 PVM  C47  O46  C43  118.63  3.000
 PVM  C6   O9   C19  119.46  3.000
 PVM  C14  S    C13   88.37  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  Var_01    C3   C4   C    N      45.97  30.0  1
 PVM  Var_02    C8   C3   C4   C     164.09  30.0  1
 PVM  Var_03    C4   C    N    C1    -62.59  30.0  1
 PVM  Var_04    N37  C32  C29  C28     0.37  30.0  2
 PVM  Var_05    C41  C40  N36  C35    69.28  30.0  2
 PVM  Var_06    C7   C6   O9   C19   -74.88  30.0  1
 PVM  Var_07    O50  C48  C22  C21   178.59  30.0  2
 PVM  Var_08    N31  N27  C26  C25   -80.28  30.0  2
 PVM  Var_09    C8   C7   O    C25     1.70  30.0  2
 PVM  Var_10    H21  C38  C34  C33     0.24  30.0  3
 PVM  Var_11    N27  C26  C25  O    -176.79  30.0  1
 PVM  Var_12    N11  C10  C17  C1   -107.01  30.0  3
 PVM  Var_13    H30  C47  O46  C43   -62.19  30.0  3
 PVM  Var_14    H15  C25  O    C7    -59.42  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-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

