# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 21:26:59 2020
#   Inital geometry file: a 173 line input string
#   Ligand name: 1-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-3-(2-{[3-(1-methylethyl)[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl}benzyl)urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1nnc2ccc(Sc3ccccc3CNC(=O)Nc4cc(nn4c5ccccc5)C(C)(C)C)cn12
#
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
 YIW  YIW  1-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-3-(2-{[3-(1-methylethyl)[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl}benzyl)urea  ligand  72  39  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_YIW
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
 YIW  C1    C  CH3   0  -0.649   2.3029  -3.9514  -0.9689
 YIW  C2    C  CH1   0  -0.369   3.5255  -3.6935  -0.0801
 YIW  C3    C  CH3   0  -0.643   4.3623  -4.9564   0.0838
 YIW  C4    C  CR5   0   0.467   4.3475  -2.5744  -0.6250
 YIW  N5    N  N     0  -0.319   5.4852  -2.6527  -1.2564
 YIW  N6    N  N     0  -0.349   5.8928  -1.4203  -1.6242
 YIW  C7    C  CR56  0   0.475   4.9855  -0.5709  -1.2083
 YIW  C8    C  CR16  0  -0.362   4.8864   0.8384  -1.3176
 YIW  C9    C  CR16  0  -0.111   3.8019   1.4586  -0.7905
 YIW  C10   C  CR6   0  -0.290   2.7900   0.7059  -0.1121
 YIW  S11   S  S2    0   0.097   1.3141   1.4666   0.4730
 YIW  C12   C  CR6   0  -0.159   1.9180   2.5433   1.7489
 YIW  C13   C  CR16  0  -0.219   3.0977   2.2766   2.4342
 YIW  C14   C  CR16  0  -0.258   3.5368   3.1408   3.4271
 YIW  C15   C  CR16  0  -0.246   2.7907   4.2628   3.7532
 YIW  C16   C  CR16  0  -0.307   1.6031   4.5130   3.0796
 YIW  C17   C  CR6   0   0.121   1.1532   3.6722   2.0689
 YIW  C18   C  CH2   0  -0.367  -0.1312   3.9836   1.3468
 YIW  N19   N  NH1   0  -0.678  -1.0863   2.9101   1.4915
 YIW  C20   C  C     0   0.728  -1.8074   2.4145   0.4572
 YIW  O21   O  O     0  -0.502  -1.7456   2.8340  -0.6845
 YIW  N22   N  NH1   0  -0.792  -2.6168   1.3579   0.8133
 YIW  C23   C  CR5   0   0.622  -3.4116   0.6913  -0.1004
 YIW  C24   C  CR15  0  -0.533  -4.3356   1.1553  -0.9998
 YIW  C25   C  CR5   0   0.354  -4.8689  -0.0045  -1.6022
 YIW  N26   N  N     0  -0.312  -4.3177  -1.0887  -1.1005
 YIW  N27   N  NR5   0  -0.438  -3.4131  -0.6665  -0.2037
 YIW  C28   C  CR6   0   0.324  -2.6689  -1.6118   0.5324
 YIW  C29   C  CR16  0  -0.280  -3.2978  -2.7684   0.9822
 YIW  C30   C  CR16  0  -0.254  -2.5719  -3.7132   1.6909
 YIW  C31   C  CR16  0  -0.248  -1.2278  -3.5037   1.9717
 YIW  C32   C  CR16  0  -0.262  -0.6095  -2.3452   1.5237
 YIW  C33   C  CR16  0  -0.295  -1.3178  -1.4040   0.7909
 YIW  C34   C  CT    0  -0.188  -5.9296  -0.0635  -2.6694
 YIW  C35   C  CH3   0  -0.634  -5.4236   0.6758  -3.9139
 YIW  C36   C  CH3   0  -0.638  -6.2560  -1.5094  -3.0383
 YIW  C37   C  CH3   0  -0.635  -7.1985   0.6207  -2.1460
 YIW  C38   C  CR16  0   0.070   2.9024  -0.6392   0.0003
 YIW  N39   N  N     0  -0.570   3.9805  -1.2581  -0.5641
 YIW  H11C  H  HCH3  0   0.246   1.6864  -4.7391  -0.5358
 YIW  H12C  H  HCH3  0   0.229   1.6719  -3.0689  -1.0826
 YIW  H13C  H  HCH3  0   0.239   2.6116  -4.2693  -1.9652
 YIW  H2    H  HCH1  0   0.262   3.1714  -3.3918   0.9128
 YIW  H31C  H  HCH3  0   0.230   4.7310  -5.3149  -0.8770
 YIW  H32C  H  HCH3  0   0.240   5.2195  -4.7881   0.7348
 YIW  H33C  H  HCH3  0   0.239   3.7531  -5.7435   0.5270
 YIW  H8    H  HCR6  0   0.296   5.6663   1.3837  -1.8293
 YIW  H9    H  HCR6  0   0.292   3.6907   2.5308  -0.8769
 YIW  H38   H  HCR6  0   0.305   2.1867  -1.2590   0.5186
 YIW  H13   H  HCR6  0   0.268   3.6821   1.3967   2.1990
 YIW  H14   H  HCR6  0   0.265   4.4606   2.9260   3.9478
 YIW  H15   H  HCR6  0   0.261   3.1265   4.9367   4.5300
 YIW  H16   H  HCR6  0   0.261   1.0121   5.3835   3.3391
 YIW  H22   H  HNH1  0   0.414  -2.5605   0.9858   1.7501
 YIW  H181  H  HCH2  0   0.271  -0.5410   4.9244   1.7230
 YIW  H182  H  HCH2  0   0.276   0.0612   4.1235   0.2820
 YIW  H19   H  HNH1  0   0.403  -1.2905   2.6028   2.4297
 YIW  H24   H  HCR5  0   0.267  -4.5980   2.1837  -1.1812
 YIW  H29   H  HCR6  0   0.272  -4.3472  -2.9267   0.7749
 YIW  H33   H  HCR6  0   0.276  -0.8129  -0.5245   0.4165
 YIW  H30   H  HCR6  0   0.266  -3.0643  -4.6128   2.0356
 YIW  H31   H  HCR6  0   0.265  -0.6665  -4.2383   2.5335
 YIW  H32   H  HCR6  0   0.257   0.4358  -2.1719   1.7458
 YIW  H351  H  HCH3  0   0.229  -4.5243   0.2030  -4.3127
 YIW  H352  H  HCH3  0   0.228  -6.1836   0.6676  -4.6979
 YIW  H353  H  HCH3  0   0.228  -5.1846   1.7181  -3.6965
 YIW  H361  H  HCH3  0   0.226  -6.6308  -2.0693  -2.1806
 YIW  H362  H  HCH3  0   0.226  -7.0257  -1.5280  -3.8117
 YIW  H363  H  HCH3  0   0.226  -5.3822  -2.0358  -3.4238
 YIW  H371  H  HCH3  0   0.228  -7.0186   1.6635  -1.8795
 YIW  H372  H  HCH3  0   0.229  -7.9814   0.6049  -2.9069
 YIW  H373  H  HCH3  0   0.229  -7.5804   0.1101  -1.2603

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
 YIW  C1   C2    single    1.533  0.020  1.533
 YIW  C2   C3    single    1.524  0.020  1.524
 YIW  C2   C4    single    1.492  0.020  1.492
 YIW  C4   N5    aromatic  1.304  0.020  1.304
 YIW  C4   N39   aromatic  1.368  0.020  1.368
 YIW  N5   N6    aromatic  1.349  0.020  1.349
 YIW  N6   C7    aromatic  1.311  0.020  1.311
 YIW  C7   C8    aromatic  1.417  0.020  1.417
 YIW  C7   N39   aromatic  1.377  0.020  1.377
 YIW  C8   C9    aromatic  1.356  0.020  1.356
 YIW  C9   C10   aromatic  1.432  0.020  1.432
 YIW  C10  S11   single    1.760  0.020  1.760
 YIW  C10  C38   aromatic  1.354  0.020  1.354
 YIW  S11  C12   single    1.775  0.020  1.775
 YIW  C12  C13   aromatic  1.390  0.020  1.390
 YIW  C12  C17   aromatic  1.401  0.020  1.401
 YIW  C13  C14   aromatic  1.388  0.020  1.388
 YIW  C14  C15   aromatic  1.386  0.020  1.386
 YIW  C15  C16   aromatic  1.388  0.020  1.388
 YIW  C16  C17   aromatic  1.390  0.020  1.390
 YIW  C17  C18   single    1.506  0.020  1.506
 YIW  C18  N19   single    1.444  0.020  1.444
 YIW  N19  C20   single    1.355  0.020  1.355
 YIW  C20  O21   double    1.218  0.020  1.218
 YIW  C20  N22   single    1.378  0.020  1.378
 YIW  N22  C23   single    1.382  0.020  1.382
 YIW  C23  C24   aromatic  1.370  0.020  1.370
 YIW  C23  N27   aromatic  1.362  0.020  1.362
 YIW  C24  C25   aromatic  1.412  0.020  1.412
 YIW  C25  N26   aromatic  1.316  0.020  1.316
 YIW  C25  C34   single    1.506  0.020  1.506
 YIW  N26  N27   aromatic  1.342  0.020  1.342
 YIW  N27  C28   single    1.410  0.020  1.410
 YIW  C28  C29   aromatic  1.391  0.020  1.391
 YIW  C28  C33   aromatic  1.391  0.020  1.391
 YIW  C29  C30   aromatic  1.386  0.020  1.386
 YIW  C30  C31   aromatic  1.389  0.020  1.389
 YIW  C31  C32   aromatic  1.387  0.020  1.387
 YIW  C32  C33   aromatic  1.387  0.020  1.387
 YIW  C34  C35   single    1.533  0.020  1.533
 YIW  C34  C36   single    1.528  0.020  1.528
 YIW  C34  C37   single    1.534  0.020  1.534
 YIW  C38  N39   aromatic  1.365  0.020  1.365
 YIW  C1   H11C  single    0.970  0.020  1.090
 YIW  C1   H12C  single    0.970  0.020  1.090
 YIW  C1   H13C  single    0.970  0.020  1.090
 YIW  C2   H2    single    0.970  0.020  1.090
 YIW  C3   H31C  single    0.970  0.020  1.090
 YIW  C3   H32C  single    0.970  0.020  1.090
 YIW  C3   H33C  single    0.970  0.020  1.090
 YIW  C8   H8    single    0.930  0.020  1.080
 YIW  C9   H9    single    0.930  0.020  1.080
 YIW  C38  H38   single    0.930  0.020  1.080
 YIW  C13  H13   single    0.930  0.020  1.080
 YIW  C14  H14   single    0.930  0.020  1.080
 YIW  C15  H15   single    0.930  0.020  1.080
 YIW  C16  H16   single    0.930  0.020  1.080
 YIW  C18  H181  single    0.970  0.020  1.090
 YIW  C18  H182  single    0.970  0.020  1.090
 YIW  N19  H19   single    0.860  0.020  1.020
 YIW  N22  H22   single    0.860  0.020  1.020
 YIW  C24  H24   single    0.930  0.020  1.080
 YIW  C29  H29   single    0.930  0.020  1.080
 YIW  C33  H33   single    0.930  0.020  1.080
 YIW  C30  H30   single    0.930  0.020  1.080
 YIW  C31  H31   single    0.930  0.020  1.080
 YIW  C32  H32   single    0.930  0.020  1.080
 YIW  C35  H351  single    0.970  0.020  1.090
 YIW  C35  H352  single    0.970  0.020  1.090
 YIW  C35  H353  single    0.970  0.020  1.090
 YIW  C36  H361  single    0.970  0.020  1.090
 YIW  C36  H362  single    0.970  0.020  1.090
 YIW  C36  H363  single    0.970  0.020  1.090
 YIW  C37  H371  single    0.970  0.020  1.090
 YIW  C37  H372  single    0.970  0.020  1.090
 YIW  C37  H373  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
 YIW  H13C  C1   H12C  107.72  3.000
 YIW  H13C  C1   H11C  108.21  3.000
 YIW  H12C  C1   H11C  107.39  3.000
 YIW  H13C  C1   C2    110.66  3.000
 YIW  H12C  C1   C2    112.68  3.000
 YIW  H11C  C1   C2    110.01  3.000
 YIW  H2    C2   C4    107.60  3.000
 YIW  H2    C2   C3    107.94  3.000
 YIW  C4    C2   C3    111.01  3.000
 YIW  H2    C2   C1    108.28  3.000
 YIW  C4    C2   C1    110.73  3.000
 YIW  C3    C2   C1    111.15  3.000
 YIW  H33C  C3   H32C  107.97  3.000
 YIW  H33C  C3   H31C  108.07  3.000
 YIW  H32C  C3   H31C  108.14  3.000
 YIW  H33C  C3   C2    109.60  3.000
 YIW  H32C  C3   C2    111.61  3.000
 YIW  H31C  C3   C2    111.32  3.000
 YIW  N39   C4   N5    108.27  3.000
 YIW  N39   C4   C2    123.91  3.000
 YIW  N5    C4   C2    127.80  3.000
 YIW  N6    N5   C4    109.93  3.000
 YIW  C7    N6   N5    107.24  3.000
 YIW  N39   C7   C8    118.77  3.000
 YIW  N39   C7   N6    109.28  3.000
 YIW  C8    C7   N6    131.96  3.000
 YIW  H8    C8   C9    122.04  3.000
 YIW  H8    C8   C7    119.20  3.000
 YIW  C9    C8   C7    118.74  3.000
 YIW  H9    C9   C10   119.09  3.000
 YIW  H9    C9   C8    120.32  3.000
 YIW  C10   C9   C8    120.59  3.000
 YIW  C38   C10  S11   118.11  3.000
 YIW  C38   C10  C9    120.17  3.000
 YIW  S11   C10  C9    121.51  3.000
 YIW  C12   S11  C10   102.46  3.000
 YIW  C17   C12  C13   120.36  3.000
 YIW  C17   C12  S11   117.86  3.000
 YIW  C13   C12  S11   121.78  3.000
 YIW  H13   C13  C14   119.41  3.000
 YIW  H13   C13  C12   120.48  3.000
 YIW  C14   C13  C12   120.12  3.000
 YIW  H14   C14  C15   120.47  3.000
 YIW  H14   C14  C13   119.39  3.000
 YIW  C15   C14  C13   120.14  3.000
 YIW  H15   C15  C16   120.11  3.000
 YIW  H15   C15  C14   120.40  3.000
 YIW  C16   C15  C14   119.49  3.000
 YIW  H16   C16  C17   118.93  3.000
 YIW  H16   C16  C15   119.68  3.000
 YIW  C17   C16  C15   121.39  3.000
 YIW  C18   C17  C16   119.99  3.000
 YIW  C18   C17  C12   121.52  3.000
 YIW  C16   C17  C12   118.49  3.000
 YIW  H182  C18  H181  106.96  3.000
 YIW  H182  C18  N19   108.05  3.000
 YIW  H181  C18  N19   110.94  3.000
 YIW  H182  C18  C17   110.13  3.000
 YIW  H181  C18  C17   109.43  3.000
 YIW  N19   C18  C17   111.24  3.000
 YIW  H19   N19  C20   119.41  3.000
 YIW  H19   N19  C18   116.99  3.000
 YIW  C20   N19  C18   123.19  3.000
 YIW  N22   C20  O21   122.43  3.000
 YIW  N22   C20  N19   113.33  3.000
 YIW  O21   C20  N19   124.24  3.000
 YIW  H22   N22  C23   117.88  3.000
 YIW  H22   N22  C20   119.32  3.000
 YIW  C23   N22  C20   122.47  3.000
 YIW  N27   C23  C24   106.68  3.000
 YIW  N27   C23  N22   122.11  3.000
 YIW  C24   C23  N22   131.16  3.000
 YIW  H24   C24  C25   128.37  3.000
 YIW  H24   C24  C23   126.75  3.000
 YIW  C25   C24  C23   104.87  3.000
 YIW  C34   C25  N26   122.22  3.000
 YIW  C34   C25  C24   126.92  3.000
 YIW  N26   C25  C24   110.86  3.000
 YIW  N27   N26  C25   106.14  3.000
 YIW  C28   N27  N26   119.58  3.000
 YIW  C28   N27  C23   128.91  3.000
 YIW  N26   N27  C23   111.42  3.000
 YIW  C33   C28  C29   120.21  3.000
 YIW  C33   C28  N27   120.62  3.000
 YIW  C29   C28  N27   119.16  3.000
 YIW  H29   C29  C30   120.42  3.000
 YIW  H29   C29  C28   119.90  3.000
 YIW  C30   C29  C28   119.68  3.000
 YIW  H30   C30  C31   120.09  3.000
 YIW  H30   C30  C29   119.42  3.000
 YIW  C31   C30  C29   120.48  3.000
 YIW  H31   C31  C32   120.23  3.000
 YIW  H31   C31  C30   120.31  3.000
 YIW  C32   C31  C30   119.46  3.000
 YIW  H32   C32  C33   119.52  3.000
 YIW  H32   C32  C31   119.85  3.000
 YIW  C33   C32  C31   120.63  3.000
 YIW  H33   C33  C32   119.77  3.000
 YIW  H33   C33  C28   120.71  3.000
 YIW  C32   C33  C28   119.51  3.000
 YIW  C37   C34  C36   109.14  3.000
 YIW  C37   C34  C35   109.57  3.000
 YIW  C36   C34  C35   109.32  3.000
 YIW  C37   C34  C25   108.87  3.000
 YIW  C36   C34  C25   111.02  3.000
 YIW  C35   C34  C25   108.90  3.000
 YIW  H353  C35  H352  107.62  3.000
 YIW  H353  C35  H351  107.82  3.000
 YIW  H352  C35  H351  107.93  3.000
 YIW  H353  C35  C34   111.78  3.000
 YIW  H352  C35  C34   110.45  3.000
 YIW  H351  C35  C34   111.07  3.000
 YIW  H363  C36  H362  107.84  3.000
 YIW  H363  C36  H361  107.79  3.000
 YIW  H362  C36  H361  107.83  3.000
 YIW  H363  C36  C34   111.78  3.000
 YIW  H362  C36  C34   109.75  3.000
 YIW  H361  C36  C34   111.68  3.000
 YIW  H373  C37  H372  107.94  3.000
 YIW  H373  C37  H371  107.86  3.000
 YIW  H372  C37  H371  107.60  3.000
 YIW  H373  C37  C34   110.96  3.000
 YIW  H372  C37  C34   110.42  3.000
 YIW  H371  C37  C34   111.91  3.000
 YIW  H38   C38  N39   117.50  3.000
 YIW  H38   C38  C10   123.71  3.000
 YIW  N39   C38  C10   118.78  3.000
 YIW  C38   N39  C7    122.91  3.000
 YIW  C38   N39  C4    131.80  3.000
 YIW  C7    N39  C4    105.28  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
 YIW  CONST_01  C7    N6   N5   C4      0.00   0.0  0
 YIW  CONST_02  N6    C7   N39  C4      0.00   0.0  0
 YIW  CONST_03  C8    C7   N39  C4    180.00   0.0  0
 YIW  CONST_04  C10   C38  N39  C4    180.00   0.0  0
 YIW  CONST_05  C7    N39  C4   N5      0.00   0.0  0
 YIW  CONST_06  C38   N39  C4   N5    180.00   0.0  0
 YIW  CONST_07  C8    C7   N6   N5    180.00   0.0  0
 YIW  CONST_08  N39   C7   N6   N5      0.00   0.0  0
 YIW  CONST_09  N39   C4   N5   N6      0.00   0.0  0
 YIW  CONST_10  C9    C8   C7   N6    180.00   0.0  0
 YIW  CONST_11  C38   N39  C7   N6    180.00   0.0  0
 YIW  CONST_12  C10   C9   C8   C7      0.00   0.0  0
 YIW  CONST_13  C10   C38  N39  C7      0.00   0.0  0
 YIW  CONST_14  C38   N39  C7   C8      0.00   0.0  0
 YIW  CONST_15  C38   C10  C9   C8      0.00   0.0  0
 YIW  CONST_16  N39   C7   C8   C9      0.00   0.0  0
 YIW  CONST_17  N39   C38  C10  C9      0.00   0.0  0
 YIW  CONST_18  C15   C14  C13  C12     0.00   0.0  0
 YIW  CONST_19  C15   C16  C17  C12     0.00   0.0  0
 YIW  CONST_20  C16   C17  C12  C13     0.00   0.0  0
 YIW  CONST_21  C16   C15  C14  C13     0.00   0.0  0
 YIW  CONST_22  C17   C12  C13  C14     0.00   0.0  0
 YIW  CONST_23  C17   C16  C15  C14     0.00   0.0  0
 YIW  CONST_24  N26   C25  C24  C23     0.00   0.0  0
 YIW  CONST_25  C25   N26  N27  C23     0.00   0.0  0
 YIW  CONST_28  N26   N27  C23  C24     0.00   0.0  0
 YIW  CONST_29  C28   N27  C23  C24   180.00   0.0  0
 YIW  CONST_30  N27   N26  C25  C24     0.00   0.0  0
 YIW  CONST_31  N27   C23  C24  C25     0.00   0.0  0
 YIW  CONST_32  C28   N27  N26  C25   180.00   0.0  0
 YIW  CONST_35  C30   C29  C28  N27   180.00   0.0  0
 YIW  CONST_36  C32   C33  C28  N27   180.00   0.0  0
 YIW  CONST_37  C31   C30  C29  C28     0.00   0.0  0
 YIW  CONST_38  C31   C32  C33  C28     0.00   0.0  0
 YIW  CONST_39  C32   C33  C28  C29     0.00   0.0  0
 YIW  CONST_40  C32   C31  C30  C29     0.00   0.0  0
 YIW  CONST_41  C33   C28  C29  C30     0.00   0.0  0
 YIW  CONST_42  C33   C32  C31  C30     0.00   0.0  0
 YIW  CONST_43  N6    N5   C4   C2    180.00   0.0  0
 YIW  CONST_44  C7    N39  C4   C2    180.00   0.0  0
 YIW  CONST_45  C38   N39  C4   C2      0.00   0.0  0
 YIW  CONST_46  S11   C10  C9   C8    180.00   0.0  0
 YIW  CONST_47  N39   C38  C10  S11   180.00   0.0  0
 YIW  CONST_48  C14   C13  C12  S11   180.00   0.0  0
 YIW  CONST_49  C16   C17  C12  S11   180.00   0.0  0
 YIW  CONST_50  C18   C17  C12  C13   180.00   0.0  0
 YIW  CONST_51  C18   C17  C16  C15   180.00   0.0  0
 YIW  CONST_52  C25   C24  C23  N22   180.00   0.0  0
 YIW  CONST_53  N26   N27  C23  N22   180.00   0.0  0
 YIW  CONST_54  C28   N27  C23  N22     0.00   0.0  0
 YIW  CONST_55  C34   C25  C24  C23   180.00   0.0  0
 YIW  CONST_56  C34   C25  N26  N27   180.00   0.0  0
 YIW  CONST_57  H38   C38  N39  C4      0.00   0.0  0
 YIW  CONST_58  H8    C8   C7   N6      0.00   0.0  0
 YIW  CONST_59  H9    C9   C8   C7    180.00   0.0  0
 YIW  CONST_60  H14   C14  C13  C12   180.00   0.0  0
 YIW  CONST_61  H16   C16  C17  C12   180.00   0.0  0
 YIW  CONST_62  H15   C15  C14  C13   180.00   0.0  0
 YIW  CONST_63  H13   C13  C14  C15   180.00   0.0  0
 YIW  CONST_64  H24   C24  C25  N26   180.00   0.0  0
 YIW  CONST_65  H29   C29  C28  N27     0.00   0.0  0
 YIW  CONST_66  H33   C33  C28  N27     0.00   0.0  0
 YIW  CONST_67  H30   C30  C29  C28   180.00   0.0  0
 YIW  CONST_68  H32   C32  C33  C28   180.00   0.0  0
 YIW  CONST_69  H31   C31  C30  C29   180.00   0.0  0
 YIW  CONST_73  C23   N22  C20  O21     0.00   0.0  0
 YIW  CONST_74  C23   N22  C20  N19   180.00   0.0  0
 YIW  CONST_75  O21   C20  N19  C18     0.00   0.0  0
 YIW  CONST_76  N22   C20  N19  C18   180.00   0.0  0
 YIW  CONST_77  H19   N19  C20  O21   180.00   0.0  0
 YIW  Var_01    C13   C12  S11  C10   -26.31  30.0  2
 YIW  Var_02    C38   C10  S11  C12   118.64  30.0  2
 YIW  Var_03    N5    C4   C2   C1   -104.75  30.0  2
 YIW  Var_04    N19   C18  C17  C12    59.40  30.0  2
 YIW  Var_05    C35   C34  C25  C24    60.80  30.0  2
 YIW  Var_06    C20   N19  C18  C17  -134.44  30.0  3
 YIW  Var_07    H11C  C1   C2   C4   -177.38  30.0  3
 YIW  Var_08    H31C  C3   C2   C4    -63.20  30.0  3
 YIW  Var_09    H351  C35  C34  C25    61.53  30.0  3
 YIW  Var_10    H361  C36  C34  C25    60.45  30.0  3
 YIW  Var_11    H371  C37  C34  C25    59.37  30.0  3

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
 YIW  plan-1  N22  0.020
 YIW  plan-1  C23  0.020
 YIW  plan-1  C24  0.020
 YIW  plan-1  C25  0.020
 YIW  plan-1  N26  0.020
 YIW  plan-1  N27  0.020
 YIW  plan-1  C28  0.020
 YIW  plan-1  C34  0.020
 YIW  plan-1  H24  0.020
 YIW  plan-2  S11  0.020
 YIW  plan-2  C12  0.020
 YIW  plan-2  C13  0.020
 YIW  plan-2  C14  0.020
 YIW  plan-2  C15  0.020
 YIW  plan-2  C16  0.020
 YIW  plan-2  C17  0.020
 YIW  plan-2  C18  0.020
 YIW  plan-2  H13  0.020
 YIW  plan-2  H14  0.020
 YIW  plan-2  H15  0.020
 YIW  plan-2  H16  0.020
 YIW  plan-3  N27  0.020
 YIW  plan-3  C28  0.020
 YIW  plan-3  C29  0.020
 YIW  plan-3  C30  0.020
 YIW  plan-3  C31  0.020
 YIW  plan-3  C32  0.020
 YIW  plan-3  C33  0.020
 YIW  plan-3  H29  0.020
 YIW  plan-3  H33  0.020
 YIW  plan-3  H30  0.020
 YIW  plan-3  H31  0.020
 YIW  plan-3  H32  0.020
 YIW  plan-4  C2   0.020
 YIW  plan-4  C4   0.020
 YIW  plan-4  N5   0.020
 YIW  plan-4  N6   0.020
 YIW  plan-4  C7   0.020
 YIW  plan-4  C8   0.020
 YIW  plan-4  C9   0.020
 YIW  plan-4  C10  0.020
 YIW  plan-4  S11  0.020
 YIW  plan-4  C38  0.020
 YIW  plan-4  N39  0.020
 YIW  plan-4  H8   0.020
 YIW  plan-4  H9   0.020
 YIW  plan-4  H38  0.020
 YIW  plan-5  C18  0.020
 YIW  plan-5  N19  0.020
 YIW  plan-5  C20  0.020
 YIW  plan-5  O21  0.020
 YIW  plan-5  N22  0.020
 YIW  plan-5  C23  0.020
 YIW  plan-5  H22  0.020
 YIW  plan-5  H19  0.020

