# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Aug  4 22:59:06 2022
#   Inital geometry file: a 159 line input string
#   Ligand name: 3-[3-cyclopentylsulfanyl-5-[[3-methyl-4-(4-methylsulfonylphenyl)phenoxy]methyl]-1,2,4-triazol-4-yl]pyridine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(OCc2nnc(SC3CCCC3)n2c4cccnc4)ccc1c5ccc(cc5)[S](C)(=O)=O
#
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
 Y6Y  Y6Y  "3-[3-cyclopentylsulfanyl-5-[[3-methyl-4-(4-methylsulfonylphenyl)phenoxy]methyl]-1,2,4-triazol-4-yl]pyridine"
  ligand  64  36  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_Y6Y
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
 Y6Y  N1   N  N     0  -0.327  127.0788  161.2690  151.7763
 Y6Y  C8   C  CR16  0  -0.281  126.6742  151.3117  147.7760
 Y6Y  C5   C  CR16  0  -0.268  128.5427  153.9849  149.3045
 Y6Y  C6   C  CR6   0   0.024  127.3275  153.3182  149.1301
 Y6Y  C2   C  CR16  0  -0.418  126.1977  155.4122  149.5187
 Y6Y  C9   C  CR16  0  -0.214  126.6672  149.9450  147.5582
 Y6Y  C10  C  CR6   0  -0.218  127.3337  149.1129  148.4478
 Y6Y  C11  C  CR16  0  -0.215  128.0259  149.6344  149.5311
 Y6Y  C3   C  CR6   0   0.404  127.4147  156.0599  149.6900
 Y6Y  N    N  N     0  -0.304  126.5429  160.0218  151.7528
 Y6Y  O    O  OS    0  -0.665  127.0795  147.1009  146.7785
 Y6Y  C1   C  CR6   0   0.097  126.1371  154.0461  149.2401
 Y6Y  C12  C  CR16  0  -0.289  128.0255  151.0050  149.7344
 Y6Y  C13  C  CH3   0  -0.789  125.7858  146.8729  149.0612
 Y6Y  C14  C  CH2   0  -0.289  126.3684  158.1458  150.1463
 Y6Y  C15  C  CR5   0   0.402  126.7831  159.4966  150.5920
 Y6Y  C16  C  CR5   0   0.279  127.6391  161.4768  150.6185
 Y6Y  C17  C  CH1   0  -0.384  128.2198  164.0135  151.4808
 Y6Y  C18  C  CH2   0  -0.428  126.8049  164.5775  151.4600
 Y6Y  C19  C  CH2   0  -0.448  126.8254  165.6367  150.3510
 Y6Y  C20  C  CH2   0  -0.453  128.2963  166.0989  150.2347
 Y6Y  C21  C  CH2   0  -0.453  129.0813  165.2528  151.2492
 Y6Y  C22  C  CR6   0   0.152  127.9148  160.2335  148.4848
 Y6Y  C23  C  CR16  0  -0.040  127.1660  160.7911  147.4574
 Y6Y  C24  C  CR16  0  -0.048  128.6340  160.0352  145.8956
 Y6Y  C25  C  CR16  0  -0.330  129.4466  159.4473  146.8546
 Y6Y  C26  C  CR16  0  -0.118  129.0817  159.5487  148.1861
 Y6Y  C4   C  CR16  0  -0.348  128.6003  155.3372  149.5731
 Y6Y  C7   C  CR6   0   0.056  127.3373  151.8617  148.8740
 Y6Y  N2   N  NR5   0  -0.576  127.4797  160.3846  149.8235
 Y6Y  N3   N  N     0  -0.396  127.5185  160.6955  146.1850
 Y6Y  O1   O  OS    0  -0.664  128.4077  146.7440  148.8837
 Y6Y  O2   O  O2    0  -0.471  127.5421  157.3714  149.9875
 Y6Y  S1   S  S2    0   0.061  128.5185  162.8718  150.0763
 Y6Y  H1   H  HCR6  0   0.268  126.1638  151.9576  147.0739
 Y6Y  H2   H  HCR6  0   0.257  129.4685  153.4293  149.2176
 Y6Y  H3   H  HCR6  0   0.281  125.2632  155.9501  149.6160
 Y6Y  H4   H  HCR6  0   0.282  126.1468  149.5410  146.7000
 Y6Y  H5   H  HCR6  0   0.282  128.5540  148.9880  150.2192
 Y6Y  H6   H  HCH3  0   0.249  124.7542  152.4085  149.5331
 Y6Y  H7   H  HCH3  0   0.255  124.0242  154.0098  149.6067
 Y6Y  H8   H  HCH3  0   0.254  124.4815  153.3219  148.0592
 Y6Y  H9   H  HCR6  0   0.267  128.5522  151.4116  150.5884
 Y6Y  H10  H  HCH3  0   0.294  125.8790  147.1288  150.1142
 Y6Y  H11  H  HCH3  0   0.294  124.9310  147.3813  148.6208
 Y6Y  H12  H  HCH3  0   0.307  125.6801  145.7942  148.9457
 Y6Y  H13  H  HCH2  0   0.263  125.8063  158.2011  149.2070
 Y6Y  H14  H  HCH2  0   0.272  125.7087  157.7291  150.9125
 Y6Y  H15  H  HCH1  0   0.301  128.4727  163.4825  152.3972
 Y6Y  H16  H  HCH2  0   0.245  126.6244  165.0431  152.4333
 Y6Y  H17  H  HCH2  0   0.253  126.0350  163.8192  151.3231
 Y6Y  H18  H  HCH2  0   0.239  126.1499  166.4612  150.5778
 Y6Y  H19  H  HCH2  0   0.232  126.4879  165.2031  149.4091
 Y6Y  H20  H  HCH2  0   0.236  128.6724  165.9376  149.2234
 Y6Y  H21  H  HCH2  0   0.241  128.4110  167.1627  150.4416
 Y6Y  H22  H  HCH2  0   0.256  130.1019  165.0284  150.9361
 Y6Y  H23  H  HCH2  0   0.259  129.1505  165.7746  152.2062
 Y6Y  H24  H  HCR6  0   0.288  126.2523  161.3305  147.6855
 Y6Y  H25  H  HCR6  0   0.277  128.8976  159.9698  144.8463
 Y6Y  H26  H  HCR6  0   0.285  130.3457  158.9237  146.5616
 Y6Y  H27  H  HCR6  0   0.294  129.6847  159.1141  148.9718
 Y6Y  H28  H  HCR6  0   0.264  129.5535  155.8341  149.7018
 Y6Y  C    C  CH3   0  -0.750  124.7818  153.4096  149.1047
 Y6Y  S    S  S     0   1.214  127.2687  147.3565  148.2043

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
 Y6Y  C24  N3   aromatic  1.328  0.020  1.328
 Y6Y  C24  C25  aromatic  1.388  0.020  1.388
 Y6Y  N3   C23  aromatic  1.324  0.020  1.324
 Y6Y  O    S    double    1.461  0.020  1.461
 Y6Y  O1   S    double    1.461  0.020  1.461
 Y6Y  C9   C8   aromatic  1.384  0.020  1.384
 Y6Y  C9   C10  aromatic  1.389  0.020  1.389
 Y6Y  C25  C26  aromatic  1.384  0.020  1.384
 Y6Y  C8   C7   aromatic  1.396  0.020  1.396
 Y6Y  S    C10  single    1.774  0.020  1.774
 Y6Y  S    C13  single    1.780  0.020  1.780
 Y6Y  C23  C22  aromatic  1.388  0.020  1.388
 Y6Y  C10  C11  aromatic  1.387  0.020  1.387
 Y6Y  C26  C22  aromatic  1.386  0.020  1.386
 Y6Y  C7   C6   single    1.479  0.020  1.479
 Y6Y  C7   C12  aromatic  1.396  0.020  1.396
 Y6Y  C22  N2   single    1.416  0.020  1.416
 Y6Y  C11  C12  aromatic  1.386  0.020  1.386
 Y6Y  C6   C5   aromatic  1.397  0.020  1.397
 Y6Y  C6   C1   aromatic  1.400  0.020  1.400
 Y6Y  C    C1   single    1.503  0.020  1.503
 Y6Y  C5   C4   aromatic  1.380  0.020  1.380
 Y6Y  C1   C2   aromatic  1.396  0.020  1.396
 Y6Y  C4   C3   aromatic  1.393  0.020  1.393
 Y6Y  C2   C3   aromatic  1.389  0.020  1.389
 Y6Y  C20  C19  single    1.546  0.020  1.546
 Y6Y  C20  C21  single    1.537  0.020  1.537
 Y6Y  C3   O2   single    1.351  0.020  1.351
 Y6Y  S1   C16  single    1.736  0.020  1.736
 Y6Y  S1   C17  single    1.834  0.020  1.834
 Y6Y  N2   C16  aromatic  1.360  0.020  1.360
 Y6Y  N2   C15  aromatic  1.365  0.020  1.365
 Y6Y  C19  C18  single    1.534  0.020  1.534
 Y6Y  O2   C14  single    1.415  0.020  1.415
 Y6Y  C14  C15  single    1.482  0.020  1.482
 Y6Y  C21  C17  single    1.527  0.020  1.527
 Y6Y  C16  N1   aromatic  1.303  0.020  1.303
 Y6Y  C15  N    aromatic  1.297  0.020  1.297
 Y6Y  C18  C17  single    1.523  0.020  1.523
 Y6Y  N1   N    aromatic  1.358  0.020  1.358
 Y6Y  C8   H1   single    0.930  0.020  1.080
 Y6Y  C5   H2   single    0.930  0.020  1.080
 Y6Y  C2   H3   single    0.930  0.020  1.080
 Y6Y  C9   H4   single    0.930  0.020  1.080
 Y6Y  C11  H5   single    0.930  0.020  1.080
 Y6Y  C    H6   single    0.970  0.020  1.090
 Y6Y  C    H7   single    0.970  0.020  1.090
 Y6Y  C    H8   single    0.970  0.020  1.090
 Y6Y  C12  H9   single    0.930  0.020  1.080
 Y6Y  C13  H10  single    0.970  0.020  1.090
 Y6Y  C13  H11  single    0.970  0.020  1.090
 Y6Y  C13  H12  single    0.970  0.020  1.090
 Y6Y  C14  H13  single    0.970  0.020  1.090
 Y6Y  C14  H14  single    0.970  0.020  1.090
 Y6Y  C17  H15  single    0.970  0.020  1.090
 Y6Y  C18  H16  single    0.970  0.020  1.090
 Y6Y  C18  H17  single    0.970  0.020  1.090
 Y6Y  C19  H18  single    0.970  0.020  1.090
 Y6Y  C19  H19  single    0.970  0.020  1.090
 Y6Y  C20  H20  single    0.970  0.020  1.090
 Y6Y  C20  H21  single    0.970  0.020  1.090
 Y6Y  C21  H22  single    0.970  0.020  1.090
 Y6Y  C21  H23  single    0.970  0.020  1.090
 Y6Y  C23  H24  single    0.930  0.020  1.080
 Y6Y  C24  H25  single    0.930  0.020  1.080
 Y6Y  C25  H26  single    0.930  0.020  1.080
 Y6Y  C26  H27  single    0.930  0.020  1.080
 Y6Y  C4   H28  single    0.930  0.020  1.080

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
 Y6Y  C16  N1   N    107.51  3.000
 Y6Y  H1   C8   C7   119.96  3.000
 Y6Y  H1   C8   C9   119.01  3.000
 Y6Y  C7   C8   C9   121.02  3.000
 Y6Y  H2   C5   C4   118.85  3.000
 Y6Y  H2   C5   C6   119.25  3.000
 Y6Y  C4   C5   C6   121.89  3.000
 Y6Y  C7   C6   C1   122.11  3.000
 Y6Y  C1   C6   C5   118.80  3.000
 Y6Y  C7   C6   C5   119.07  3.000
 Y6Y  H3   C2   C1   117.83  3.000
 Y6Y  H3   C2   C3   120.90  3.000
 Y6Y  C1   C2   C3   121.27  3.000
 Y6Y  H4   C9   C10  121.02  3.000
 Y6Y  H4   C9   C8   119.74  3.000
 Y6Y  C10  C9   C8   119.24  3.000
 Y6Y  S    C10  C11  119.84  3.000
 Y6Y  C11  C10  C9   120.96  3.000
 Y6Y  S    C10  C9   119.19  3.000
 Y6Y  H5   C11  C12  119.86  3.000
 Y6Y  H5   C11  C10  121.04  3.000
 Y6Y  C12  C11  C10  119.10  3.000
 Y6Y  O2   C3   C4   116.22  3.000
 Y6Y  O2   C3   C2   124.22  3.000
 Y6Y  C4   C3   C2   119.55  3.000
 Y6Y  C15  N    N1   108.33  3.000
 Y6Y  C    C1   C2   118.14  3.000
 Y6Y  C2   C1   C6   119.20  3.000
 Y6Y  C    C1   C6   122.64  3.000
 Y6Y  H9   C12  C7   119.71  3.000
 Y6Y  H9   C12  C11  119.16  3.000
 Y6Y  C7   C12  C11  121.12  3.000
 Y6Y  H12  C13  H11  110.09  3.000
 Y6Y  H12  C13  H10  110.10  3.000
 Y6Y  H11  C13  H10  110.45  3.000
 Y6Y  H12  C13  S    107.38  3.000
 Y6Y  H11  C13  S    109.44  3.000
 Y6Y  H10  C13  S    109.32  3.000
 Y6Y  H14  C14  H13  108.07  3.000
 Y6Y  H14  C14  O2   111.75  3.000
 Y6Y  H13  C14  O2   110.90  3.000
 Y6Y  H14  C14  C15  107.79  3.000
 Y6Y  H13  C14  C15  110.82  3.000
 Y6Y  O2   C14  C15  107.49  3.000
 Y6Y  N2   C15  C14  124.50  3.000
 Y6Y  C14  C15  N    125.93  3.000
 Y6Y  N2   C15  N    109.58  3.000
 Y6Y  S1   C16  N2   121.47  3.000
 Y6Y  N2   C16  N1   109.93  3.000
 Y6Y  S1   C16  N1   128.58  3.000
 Y6Y  H15  C17  S1   107.64  3.000
 Y6Y  H15  C17  C21  113.10  3.000
 Y6Y  S1   C17  C21  107.29  3.000
 Y6Y  H15  C17  C18  114.06  3.000
 Y6Y  C21  C17  C18  102.79  3.000
 Y6Y  S1   C17  C18  111.79  3.000
 Y6Y  H17  C18  H16  106.95  3.000
 Y6Y  H17  C18  C19  113.54  3.000
 Y6Y  H16  C18  C19  110.58  3.000
 Y6Y  H17  C18  C17  113.61  3.000
 Y6Y  H16  C18  C17  107.38  3.000
 Y6Y  C19  C18  C17  104.66  3.000
 Y6Y  H19  C19  H18  106.78  3.000
 Y6Y  H19  C19  C20  110.38  3.000
 Y6Y  H18  C19  C20  112.29  3.000
 Y6Y  H19  C19  C18  110.23  3.000
 Y6Y  H18  C19  C18  111.33  3.000
 Y6Y  C20  C19  C18  105.88  3.000
 Y6Y  H21  C20  H20  106.49  3.000
 Y6Y  H21  C20  C21  111.00  3.000
 Y6Y  H20  C20  C21  110.76  3.000
 Y6Y  H21  C20  C19  112.19  3.000
 Y6Y  H20  C20  C19  110.70  3.000
 Y6Y  C21  C20  C19  105.77  3.000
 Y6Y  H23  C21  H22  106.89  3.000
 Y6Y  H23  C21  C20  110.35  3.000
 Y6Y  H22  C21  C20  113.69  3.000
 Y6Y  H23  C21  C17  106.89  3.000
 Y6Y  H22  C21  C17  113.85  3.000
 Y6Y  C20  C21  C17  105.00  3.000
 Y6Y  N2   C22  C26  121.02  3.000
 Y6Y  N2   C22  C23  119.42  3.000
 Y6Y  C26  C22  C23  119.56  3.000
 Y6Y  H24  C23  N3   117.53  3.000
 Y6Y  H24  C23  C22  119.88  3.000
 Y6Y  N3   C23  C22  122.59  3.000
 Y6Y  H25  C24  N3   116.44  3.000
 Y6Y  H25  C24  C25  120.07  3.000
 Y6Y  N3   C24  C25  123.49  3.000
 Y6Y  H26  C25  C26  121.03  3.000
 Y6Y  H26  C25  C24  120.33  3.000
 Y6Y  C26  C25  C24  118.64  3.000
 Y6Y  H27  C26  C25  121.48  3.000
 Y6Y  H27  C26  C22  120.77  3.000
 Y6Y  C25  C26  C22  117.75  3.000
 Y6Y  H28  C4   C3   120.07  3.000
 Y6Y  H28  C4   C5   120.64  3.000
 Y6Y  C3   C4   C5   119.28  3.000
 Y6Y  C12  C7   C6   120.07  3.000
 Y6Y  C12  C7   C8   118.51  3.000
 Y6Y  C6   C7   C8   121.41  3.000
 Y6Y  C22  N2   C16  127.03  3.000
 Y6Y  C16  N2   C15  104.65  3.000
 Y6Y  C22  N2   C15  128.29  3.000
 Y6Y  C24  N3   C23  117.97  3.000
 Y6Y  C14  O2   C3   118.54  3.000
 Y6Y  C17  S1   C16  100.28  3.000
 Y6Y  H8   C    H7   107.12  3.000
 Y6Y  H8   C    H6   107.21  3.000
 Y6Y  H7   C    H6   107.92  3.000
 Y6Y  H8   C    C1   111.61  3.000
 Y6Y  H7   C    C1   110.62  3.000
 Y6Y  H6   C    C1   112.12  3.000
 Y6Y  O1   S    C13  108.17  3.000
 Y6Y  C13  S    O    108.33  3.000
 Y6Y  O1   S    O    118.78  3.000
 Y6Y  C13  S    C10  103.50  3.000
 Y6Y  O1   S    C10  108.82  3.000
 Y6Y  O    S    C10  108.17  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
 Y6Y  CONST_01  C22  N2   C16  N1    180.00   0.0  0
 Y6Y  CONST_02  C15  N2   C16  N1      0.00   0.0  0
 Y6Y  CONST_03  N2   C15  N    N1      0.00   0.0  0
 Y6Y  CONST_04  C11  C10  C9   C8      0.00   0.0  0
 Y6Y  CONST_07  C11  C12  C7   C8      0.00   0.0  0
 Y6Y  CONST_09  C2   C1   C6   C5      0.00   0.0  0
 Y6Y  CONST_10  C2   C3   C4   C5      0.00   0.0  0
 Y6Y  CONST_11  C9   C8   C7   C6    180.00   0.0  0
 Y6Y  CONST_12  C11  C12  C7   C6    180.00   0.0  0
 Y6Y  CONST_13  C3   C4   C5   C6      0.00   0.0  0
 Y6Y  CONST_14  C3   C2   C1   C6      0.00   0.0  0
 Y6Y  CONST_15  C7   C6   C1   C2    180.00   0.0  0
 Y6Y  CONST_16  C12  C7   C8   C9      0.00   0.0  0
 Y6Y  CONST_17  C12  C11  C10  C9      0.00   0.0  0
 Y6Y  CONST_18  C7   C8   C9   C10     0.00   0.0  0
 Y6Y  CONST_19  C7   C12  C11  C10     0.00   0.0  0
 Y6Y  CONST_20  C22  N2   C15  N     180.00   0.0  0
 Y6Y  CONST_21  C16  N2   C15  N       0.00   0.0  0
 Y6Y  CONST_22  N2   C16  N1   N       0.00   0.0  0
 Y6Y  CONST_24  C4   C5   C6   C1      0.00   0.0  0
 Y6Y  CONST_25  C4   C3   C2   C1      0.00   0.0  0
 Y6Y  CONST_28  C16  N1   N    C15     0.00   0.0  0
 Y6Y  CONST_31  C24  N3   C23  C22     0.00   0.0  0
 Y6Y  CONST_32  C24  C25  C26  C22     0.00   0.0  0
 Y6Y  CONST_33  C25  C24  N3   C23     0.00   0.0  0
 Y6Y  CONST_34  C25  C26  C22  C23     0.00   0.0  0
 Y6Y  CONST_35  N2   C22  C26  C25   180.00   0.0  0
 Y6Y  CONST_36  N3   C24  C25  C26     0.00   0.0  0
 Y6Y  CONST_37  N3   C23  C22  C26     0.00   0.0  0
 Y6Y  CONST_38  C7   C6   C5   C4    180.00   0.0  0
 Y6Y  CONST_39  N3   C23  C22  N2    180.00   0.0  0
 Y6Y  CONST_40  C14  C15  N    N1    180.00   0.0  0
 Y6Y  CONST_41  S    C10  C9   C8    180.00   0.0  0
 Y6Y  CONST_42  C    C1   C6   C5    180.00   0.0  0
 Y6Y  CONST_43  O2   C3   C4   C5    180.00   0.0  0
 Y6Y  CONST_44  C    C1   C2   C3    180.00   0.0  0
 Y6Y  CONST_45  S1   C16  N1   N     180.00   0.0  0
 Y6Y  CONST_46  C7   C6   C1   C       0.00   0.0  0
 Y6Y  CONST_47  O2   C3   C2   C1    180.00   0.0  0
 Y6Y  CONST_48  S    C10  C11  C12   180.00   0.0  0
 Y6Y  CONST_49  C22  N2   C15  C14     0.00   0.0  0
 Y6Y  CONST_50  C16  N2   C15  C14   180.00   0.0  0
 Y6Y  CONST_51  S1   C16  N2   C15   180.00   0.0  0
 Y6Y  CONST_52  S1   C16  N2   C22     0.00   0.0  0
 Y6Y  CONST_53  H9   C12  C7   C8    180.00   0.0  0
 Y6Y  CONST_54  H1   C8   C7   C6      0.00   0.0  0
 Y6Y  CONST_55  H9   C12  C7   C6      0.00   0.0  0
 Y6Y  CONST_56  H28  C4   C5   C6    180.00   0.0  0
 Y6Y  CONST_57  H3   C2   C1   C6    180.00   0.0  0
 Y6Y  CONST_58  H28  C4   C3   C2    180.00   0.0  0
 Y6Y  CONST_59  H5   C11  C10  C9    180.00   0.0  0
 Y6Y  CONST_60  H1   C8   C9   C10   180.00   0.0  0
 Y6Y  CONST_61  H9   C12  C11  C10   180.00   0.0  0
 Y6Y  CONST_62  H4   C9   C10  C11   180.00   0.0  0
 Y6Y  CONST_63  H2   C5   C4   C3    180.00   0.0  0
 Y6Y  CONST_64  H2   C5   C6   C1    180.00   0.0  0
 Y6Y  CONST_65  H1   C8   C7   C12   180.00   0.0  0
 Y6Y  CONST_66  H26  C25  C26  C22   180.00   0.0  0
 Y6Y  CONST_67  H25  C24  N3   C23   180.00   0.0  0
 Y6Y  CONST_68  H27  C26  C22  C23   180.00   0.0  0
 Y6Y  CONST_69  H24  C23  N3   C24   180.00   0.0  0
 Y6Y  CONST_70  H27  C26  C25  C24   180.00   0.0  0
 Y6Y  CONST_71  H25  C24  C25  C26   180.00   0.0  0
 Y6Y  CONST_72  H24  C23  C22  C26   180.00   0.0  0
 Y6Y  CONST_73  H3   C2   C3   C4    180.00   0.0  0
 Y6Y  CONST_74  H4   C9   C8   C7    180.00   0.0  0
 Y6Y  CONST_75  H2   C5   C6   C7      0.00   0.0  0
 Y6Y  CONST_76  H5   C11  C12  C7    180.00   0.0  0
 Y6Y  CONST_77  H24  C23  C22  N2      0.00   0.0  0
 Y6Y  CONST_78  H27  C26  C22  N2      0.00   0.0  0
 Y6Y  CONST_79  H26  C25  C24  N3    180.00   0.0  0
 Y6Y  Var_01    C19  C20  C21  C17    22.15  30.0  1
 Y6Y  Var_02    C20  C19  C18  C17   -25.31  30.0  1
 Y6Y  Var_03    C21  C20  C19  C18     1.91  30.0  1
 Y6Y  Var_04    C17  S1   C16  N1     -7.62  30.0  1
 Y6Y  Var_05    N2   C16  S1   C17   174.19  30.0  2
 Y6Y  Var_06    H20  C20  C21  C17   -97.85  30.0  1
 Y6Y  Var_07    H21  C20  C21  C17   144.07  30.0  1
 Y6Y  Var_08    H18  C19  C18  C17  -147.62  30.0  1
 Y6Y  Var_09    H19  C19  C18  C17    94.07  30.0  1
 Y6Y  Var_10    H20  C20  C19  C18   121.95  30.0  1
 Y6Y  Var_11    H21  C20  C19  C18  -119.24  30.0  1
 Y6Y  Var_12    H22  C21  C20  C19   147.22  30.0  1
 Y6Y  Var_13    H23  C21  C20  C19   -92.71  30.0  1
 Y6Y  Var_14    H16  C18  C19  C20    90.03  30.0  1
 Y6Y  Var_15    H17  C18  C19  C20  -149.75  30.0  1
 Y6Y  Var_16    H18  C19  C20  C21   123.60  30.0  1
 Y6Y  Var_17    H19  C19  C20  C21  -117.38  30.0  1
 Y6Y  Var_18    C14  O2   C3   C2      0.43  30.0  2
 Y6Y  Var_19    O    S    C10  C9     27.66  30.0  3
 Y6Y  Var_20    O1   S    C10  C9    157.99  30.0  3
 Y6Y  Var_21    C13  S    C10  C9    -87.13  30.0  3
 Y6Y  Var_22    O    S    C10  C11  -153.46  30.0  3
 Y6Y  Var_23    O1   S    C10  C11   -23.13  30.0  3
 Y6Y  Var_24    C13  S    C10  C11    91.75  30.0  3
 Y6Y  Var_25    C15  C14  O2   C3    174.64  30.0  3
 Y6Y  Var_26    O2   C14  C15  N    -112.81  30.0  1
 Y6Y  Var_27    C4   C3   O2   C14  -178.65  30.0  2
 Y6Y  Var_28    O2   C14  C15  N2     67.51  30.0  1
 Y6Y  Var_29    H6   C    C1   C6     36.30  30.0  2
 Y6Y  Var_30    H7   C    C1   C6    156.82  30.0  2
 Y6Y  Var_31    H8   C    C1   C6    -84.01  30.0  2
 Y6Y  Var_32    H6   C    C1   C2   -142.11  30.0  2
 Y6Y  Var_33    H7   C    C1   C2    -21.59  30.0  2
 Y6Y  Var_34    H8   C    C1   C2     97.58  30.0  2
 Y6Y  Var_35    H13  C14  C15  N     125.86  30.0  1
 Y6Y  Var_36    H14  C14  C15  N       7.79  30.0  1
 Y6Y  Var_37    H13  C14  C15  N2    -53.82  30.0  1
 Y6Y  Var_38    H14  C14  C15  N2   -171.89  30.0  1
 Y6Y  Var_39    H10  C13  S    C10   -60.91  30.0  3
 Y6Y  Var_40    H11  C13  S    C10    60.17  30.0  3
 Y6Y  Var_41    H12  C13  S    C10   179.66  30.0  3
 Y6Y  Var_42    H13  C14  O2   C3    -64.09  30.0  3
 Y6Y  Var_43    H14  C14  O2   C3     56.56  30.0  3
 Y6Y  Var_44    H10  C13  S    O    -175.58  30.0  3
 Y6Y  Var_45    H11  C13  S    O     -54.50  30.0  3
 Y6Y  Var_46    H12  C13  S    O      64.99  30.0  3
 Y6Y  Var_47    H10  C13  S    O1     54.43  30.0  3
 Y6Y  Var_48    H11  C13  S    O1    175.52  30.0  3
 Y6Y  Var_49    H12  C13  S    O1    -65.00  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
 Y6Y  chir_01  C17  S1  C21  C18  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
 Y6Y  plan-1  N1   0.020
 Y6Y  plan-1  N    0.020
 Y6Y  plan-1  C14  0.020
 Y6Y  plan-1  C15  0.020
 Y6Y  plan-1  C16  0.020
 Y6Y  plan-1  C22  0.020
 Y6Y  plan-1  N2   0.020
 Y6Y  plan-1  S1   0.020
 Y6Y  plan-2  C5   0.020
 Y6Y  plan-2  C6   0.020
 Y6Y  plan-2  C2   0.020
 Y6Y  plan-2  C3   0.020
 Y6Y  plan-2  C1   0.020
 Y6Y  plan-2  C4   0.020
 Y6Y  plan-2  C7   0.020
 Y6Y  plan-2  O2   0.020
 Y6Y  plan-2  H2   0.020
 Y6Y  plan-2  H3   0.020
 Y6Y  plan-2  H28  0.020
 Y6Y  plan-2  C    0.020
 Y6Y  plan-3  C8   0.020
 Y6Y  plan-3  C6   0.020
 Y6Y  plan-3  C9   0.020
 Y6Y  plan-3  C10  0.020
 Y6Y  plan-3  C11  0.020
 Y6Y  plan-3  C12  0.020
 Y6Y  plan-3  C7   0.020
 Y6Y  plan-3  H1   0.020
 Y6Y  plan-3  H4   0.020
 Y6Y  plan-3  H5   0.020
 Y6Y  plan-3  H9   0.020
 Y6Y  plan-3  S    0.020
 Y6Y  plan-4  C22  0.020
 Y6Y  plan-4  C23  0.020
 Y6Y  plan-4  C24  0.020
 Y6Y  plan-4  C25  0.020
 Y6Y  plan-4  C26  0.020
 Y6Y  plan-4  N2   0.020
 Y6Y  plan-4  N3   0.020
 Y6Y  plan-4  H24  0.020
 Y6Y  plan-4  H25  0.020
 Y6Y  plan-4  H26  0.020
 Y6Y  plan-4  H27  0.020

