# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 12:41:53 2022
#   Inital geometry file: a 191 line input string
#   Ligand name: 25,26,27,28-tetrahydroxypentacyclo[19.3.1.1~3,7~.1~9,13~.1~15,19~]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene-5,11,17,23-tetrasulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc1cc(c2)[S](O)(=O)=O)c5O)[S](O)(=O)=O)c4O)[S](O)(=O)=O)c3O)[S](O)(=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
 T3Y  T3Y  '25,26,27,28-tetrahydroxypentacyclo[19.3.1.1~3,7~.1~9,13~.1~15,19~]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene-5,11,17,23-tetrasulfonic acid'  ligand  68  48  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_T3Y
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
 T3Y  O3    O  OS    -1  -0.760   5.3049   0.2741   2.2216
 T3Y  S1    S  S      0   1.410   5.9912   0.2478   0.9180
 T3Y  O1    O  OS     0  -0.752   6.7410   1.4852   0.6376
 T3Y  O2    O  OS     0  -0.750   6.7818  -0.9778   0.7057
 T3Y  C1    C  CR6    0  -0.197   4.6834   0.1922  -0.2975
 T3Y  C24   C  CR16   0  -0.346   4.2093  -1.0233  -0.7598
 T3Y  C23   C  CR6    0   0.082   3.1590  -1.0913  -1.6680
 T3Y  C22   C  CH2    0  -0.668   2.6475  -2.4448  -2.1024
 T3Y  C2    C  CR16   0  -0.344   4.0869   1.3661  -0.7335
 T3Y  C3    C  CR6    0   0.097   3.0331   1.3390  -1.6341
 T3Y  C25   C  CR6    0   0.316   2.5828   0.1030  -2.1124
 T3Y  O13   O  OH1    0  -0.681   1.5869   0.1462  -3.0239
 T3Y  C4    C  CH2    0  -0.656   2.3577   2.6258  -2.0427
 T3Y  C5    C  CR6    0   0.108   1.0331   2.8195  -1.3359
 T3Y  C6    C  CR16   0  -0.323   1.0370   3.2354  -0.0096
 T3Y  C7    C  CR6    0  -0.196  -0.1458   3.4208   0.6856
 T3Y  S2    S  S      0   1.411  -0.1237   4.0613   2.3552
 T3Y  O4    O  OS     0  -0.748   1.1889   3.6845   2.9084
 T3Y  O5    O  OS    -1  -0.761  -0.2927   5.5174   2.2039
 T3Y  O6    O  OS     0  -0.750  -1.2581   3.4169   3.0396
 T3Y  C8    C  CR16   0  -0.323  -1.3574   3.1788   0.0554
 T3Y  C28   C  CR6    0   0.224  -0.1974   2.5819  -1.9522
 T3Y  O16   O  OH1    0  -0.681  -0.2753   2.1877  -3.2534
 T3Y  C9    C  CR6    0   0.111  -1.4026   2.7525  -1.2640
 T3Y  C10   C  CH2    0  -0.668  -2.7433   2.4394  -1.8946
 T3Y  C11   C  C      0   0.074  -3.2514   1.0667  -1.5123
 T3Y  C12   C  C1     0  -0.348  -4.2577   0.9415  -0.5617
 T3Y  C13   C  C      0  -0.208  -4.7194  -0.3031  -0.1648
 T3Y  S3    S  S      0   1.408  -6.0937  -0.4391   0.9653
 T3Y  O7    O  OS     0  -0.752  -6.0696   0.7917   1.7766
 T3Y  O8    O  OS    -1  -0.765  -7.2894  -0.5412   0.1082
 T3Y  O9    O  OS     0  -0.753  -5.8466  -1.6628   1.7495
 T3Y  C14   C  C1     0  -0.340  -4.1520  -1.4490  -0.7078
 T3Y  C27   C  C      0   0.289  -2.7107  -0.0976  -2.0698
 T3Y  O15   O  OH1    0  -0.632  -1.7696  -0.0828  -3.0208
 T3Y  C15   C  C      0   0.062  -3.1394  -1.3638  -1.6497
 T3Y  C16   C  CH2    0  -0.584  -2.4507  -2.6044  -2.1662
 T3Y  C17   C  CR6    0   0.119  -1.1152  -2.8027  -1.4842
 T3Y  C18   C  CR16   0  -0.317  -1.0983  -3.1541  -0.1383
 T3Y  C26   C  CR6    0   0.205   0.1088  -2.6267  -2.1292
 T3Y  O14   O  OH1    0  -0.666   0.1214  -2.2464  -3.4474
 T3Y  C21   C  CR6    0   0.119   1.3206  -2.7589  -1.4463
 T3Y  C20   C  CR16   0  -0.330   1.2988  -3.1206  -0.1067
 T3Y  C19   C  CR6    0  -0.188   0.0937  -3.3238   0.5458
 T3Y  S4    S  S      0   1.412   0.0783  -3.6980   2.2962
 T3Y  O11   O  OS     0  -0.749   1.3126  -4.4614   2.5487
 T3Y  O10   O  OS    -1  -0.758   0.0646  -2.3813   2.9566
 T3Y  O12   O  OS     0  -0.748  -1.1512  -4.4759   2.5268
 T3Y  H24   H  HCR6   0   0.263   4.6637  -1.9470  -0.4229
 T3Y  H22   H  HCH2   0   0.273   2.6014  -2.5150  -3.1911
 T3Y  H22A  H  HCH2   0   0.297   3.3764  -3.1980  -1.8013
 T3Y  H2    H  HCR6   0   0.261   4.4462   2.3239  -0.3776
 T3Y  HO13  H  HOH1   0   0.495   1.1864  -0.7138  -3.2465
 T3Y  H4    H  HCH2   0   0.292   3.0122   3.4558  -1.7726
 T3Y  H4A   H  HCH2   0   0.277   2.2503   2.6918  -3.1273
 T3Y  H6    H  HCR6   0   0.260   1.9878   3.4143   0.4780
 T3Y  H8    H  HCR6   0   0.259  -2.2890   3.3057   0.5946
 T3Y  HO16  H  HOH1   0   0.496   0.5079   1.6574  -3.4778
 T3Y  H10   H  HCH2   0   0.290  -3.4663   3.1765  -1.5426
 T3Y  H10A  H  HCH2   0   0.283  -2.7119   2.5609  -2.9796
 T3Y  H12   H  H      0   0.259  -4.6801   1.8405  -0.1296
 T3Y  H14   H  H      0   0.257  -4.4908  -2.4268  -0.3867
 T3Y  HO15  H  HOH1   0   0.487  -1.4300   0.8081  -3.2139
 T3Y  H16   H  HCH2   0   0.273  -3.0831  -3.4682  -1.9520
 T3Y  H16A  H  HCH2   0   0.270  -2.3315  -2.5677  -3.2476
 T3Y  H18   H  HCR6   0   0.257  -2.0408  -3.3072   0.3738
 T3Y  HO14  H  HOH1   0   0.482   0.6378  -2.8719  -3.9707
 T3Y  H20   H  HCR6   0   0.262   2.2366  -3.2380   0.4235

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
 T3Y  S1   O3    deloc     1.473  0.020  1.473
 T3Y  O2   S1    deloc     1.474  0.020  1.474
 T3Y  S1   O1    deloc     1.474  0.020  1.474
 T3Y  S1   C1    single    1.786  0.020  1.786
 T3Y  C1   C2    aromatic  1.387  0.020  1.387
 T3Y  C1   C24   aromatic  1.384  0.020  1.384
 T3Y  C24  C23   single    1.390  0.020  1.390
 T3Y  C24  H24   single    0.930  0.020  1.080
 T3Y  C23  C25   aromatic  1.399  0.020  1.399
 T3Y  C23  C22   single    1.511  0.020  1.511
 T3Y  C22  C21   single    1.513  0.020  1.513
 T3Y  C22  H22   single    0.970  0.020  1.090
 T3Y  C22  H22A  single    0.970  0.020  1.090
 T3Y  C2   C3    single    1.386  0.020  1.386
 T3Y  C2   H2    single    0.930  0.020  1.080
 T3Y  C3   C4    single    1.510  0.020  1.510
 T3Y  C3   C25   aromatic  1.400  0.020  1.400
 T3Y  C25  O13   single    1.351  0.020  1.351
 T3Y  O13  HO13  single    0.850  0.020  0.980
 T3Y  C4   C5    single    1.514  0.020  1.514
 T3Y  C4   H4    single    0.970  0.020  1.090
 T3Y  C4   H4A   single    0.970  0.020  1.090
 T3Y  C5   C6    single    1.390  0.020  1.390
 T3Y  C5   C28   aromatic  1.397  0.020  1.397
 T3Y  C6   C7    aromatic  1.384  0.020  1.384
 T3Y  C6   H6    single    0.930  0.020  1.080
 T3Y  C7   S2    single    1.788  0.020  1.788
 T3Y  C7   C8    aromatic  1.387  0.020  1.387
 T3Y  O6   S2    deloc     1.473  0.020  1.473
 T3Y  S2   O4    deloc     1.473  0.020  1.473
 T3Y  S2   O5    deloc     1.474  0.020  1.474
 T3Y  C9   C8    single    1.387  0.020  1.387
 T3Y  C8   H8    single    0.930  0.020  1.080
 T3Y  O16  C28   single    1.362  0.020  1.362
 T3Y  C28  C9    aromatic  1.398  0.020  1.398
 T3Y  O16  HO16  single    0.850  0.020  0.980
 T3Y  C9   C10   single    1.514  0.020  1.514
 T3Y  C10  C11   single    1.513  0.020  1.513
 T3Y  C10  H10   single    0.970  0.020  1.090
 T3Y  C10  H10A  single    0.970  0.020  1.090
 T3Y  C27  C11   aromatic  1.400  0.020  1.400
 T3Y  C11  C12   single    1.390  0.020  1.390
 T3Y  C12  C13   aromatic  1.386  0.020  1.386
 T3Y  C12  H12   single    0.930  0.020  1.080
 T3Y  C14  C13   aromatic  1.389  0.020  1.389
 T3Y  C13  S3    single    1.784  0.020  1.784
 T3Y  O9   S3    deloc     1.474  0.020  1.474
 T3Y  S3   O7    deloc     1.474  0.020  1.474
 T3Y  S3   O8    deloc     1.475  0.020  1.475
 T3Y  C15  C14   single    1.386  0.020  1.386
 T3Y  C14  H14   single    0.930  0.020  1.080
 T3Y  O15  C27   single    1.338  0.020  1.338
 T3Y  C27  C15   aromatic  1.401  0.020  1.401
 T3Y  O15  HO15  single    0.850  0.020  0.980
 T3Y  C16  C15   single    1.510  0.020  1.510
 T3Y  C17  C16   single    1.513  0.020  1.513
 T3Y  C16  H16   single    0.970  0.020  1.090
 T3Y  C16  H16A  single    0.970  0.020  1.090
 T3Y  C26  C17   aromatic  1.395  0.020  1.395
 T3Y  C17  C18   single    1.391  0.020  1.391
 T3Y  C19  C18   aromatic  1.385  0.020  1.385
 T3Y  C18  H18   single    0.930  0.020  1.080
 T3Y  C21  C26   aromatic  1.397  0.020  1.397
 T3Y  O14  C26   single    1.372  0.020  1.372
 T3Y  O14  HO14  single    0.850  0.020  0.980
 T3Y  C21  C20   single    1.388  0.020  1.388
 T3Y  C20  C19   aromatic  1.385  0.020  1.385
 T3Y  C20  H20   single    0.930  0.020  1.080
 T3Y  C19  S4    single    1.790  0.020  1.790
 T3Y  O11  S4    deloc     1.473  0.020  1.473
 T3Y  S4   O12   deloc     1.473  0.020  1.473
 T3Y  S4   O10   deloc     1.473  0.020  1.473

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
 T3Y  C1    S1   O2   105.59  3.000
 T3Y  C1    S1   O1   105.61  3.000
 T3Y  O2    S1   O1   113.45  3.000
 T3Y  C1    S1   O3   105.16  3.000
 T3Y  O1    S1   O3   112.98  3.000
 T3Y  O2    S1   O3   113.09  3.000
 T3Y  C2    C1   C24  119.40  3.000
 T3Y  C24   C1   S1   120.35  3.000
 T3Y  C2    C1   S1   120.16  3.000
 T3Y  H24   C24  C23  118.58  3.000
 T3Y  H24   C24  C1   120.09  3.000
 T3Y  C23   C24  C1   121.32  3.000
 T3Y  C25   C23  C22  122.29  3.000
 T3Y  C22   C23  C24  119.17  3.000
 T3Y  C25   C23  C24  118.50  3.000
 T3Y  H22A  C22  H22  105.02  3.000
 T3Y  H22A  C22  C21  108.85  3.000
 T3Y  H22   C22  C21  112.45  3.000
 T3Y  H22A  C22  C23  108.25  3.000
 T3Y  H22   C22  C23  111.01  3.000
 T3Y  C21   C22  C23  110.99  3.000
 T3Y  H2    C2   C3   118.87  3.000
 T3Y  H2    C2   C1   120.16  3.000
 T3Y  C3    C2   C1   120.97  3.000
 T3Y  C4    C3   C25  121.08  3.000
 T3Y  C25   C3   C2   118.93  3.000
 T3Y  C4    C3   C2   119.95  3.000
 T3Y  O13   C25  C3   116.08  3.000
 T3Y  O13   C25  C23  123.06  3.000
 T3Y  C3    C25  C23  120.86  3.000
 T3Y  HO13  O13  C25  115.40  3.000
 T3Y  H4A   C4   H4   105.01  3.000
 T3Y  H4A   C4   C5   111.71  3.000
 T3Y  H4    C4   C5   108.18  3.000
 T3Y  H4A   C4   C3   111.37  3.000
 T3Y  H4    C4   C3   108.25  3.000
 T3Y  C5    C4   C3   111.97  3.000
 T3Y  C28   C5   C6   118.32  3.000
 T3Y  C28   C5   C4   122.90  3.000
 T3Y  C6    C5   C4   118.77  3.000
 T3Y  H6    C6   C7   120.11  3.000
 T3Y  H6    C6   C5   118.77  3.000
 T3Y  C7    C6   C5   121.12  3.000
 T3Y  C8    C7   S2   119.84  3.000
 T3Y  C8    C7   C6   119.65  3.000
 T3Y  S2    C7   C6   120.41  3.000
 T3Y  O6    S2   O5   113.05  3.000
 T3Y  O5    S2   O4   113.17  3.000
 T3Y  O6    S2   O4   113.56  3.000
 T3Y  O5    S2   C7   104.87  3.000
 T3Y  O4    S2   C7   105.66  3.000
 T3Y  O6    S2   C7   105.51  3.000
 T3Y  H8    C8   C9   118.75  3.000
 T3Y  H8    C8   C7   120.29  3.000
 T3Y  C9    C8   C7   120.95  3.000
 T3Y  C9    C28  O16  117.15  3.000
 T3Y  C9    C28  C5   121.43  3.000
 T3Y  O16   C28  C5   121.42  3.000
 T3Y  HO16  O16  C28  109.41  3.000
 T3Y  C10   C9   C28  122.20  3.000
 T3Y  C10   C9   C8   119.24  3.000
 T3Y  C28   C9   C8   118.52  3.000
 T3Y  H10A  C10  H10  105.34  3.000
 T3Y  H10A  C10  C11  111.20  3.000
 T3Y  H10   C10  C11  107.99  3.000
 T3Y  H10A  C10  C9   111.42  3.000
 T3Y  H10   C10  C9   108.22  3.000
 T3Y  C11   C10  C9   112.32  3.000
 T3Y  C27   C11  C12  118.50  3.000
 T3Y  C12   C11  C10  119.85  3.000
 T3Y  C27   C11  C10  121.62  3.000
 T3Y  H12   C12  C13  120.09  3.000
 T3Y  H12   C12  C11  118.71  3.000
 T3Y  C13   C12  C11  121.20  3.000
 T3Y  C14   C13  S3   119.95  3.000
 T3Y  S3    C13  C12  120.43  3.000
 T3Y  C14   C13  C12  119.53  3.000
 T3Y  O9    S3   O8   112.80  3.000
 T3Y  O8    S3   O7   113.01  3.000
 T3Y  O9    S3   O7   113.42  3.000
 T3Y  O8    S3   C13  105.17  3.000
 T3Y  O7    S3   C13  105.80  3.000
 T3Y  O9    S3   C13  105.73  3.000
 T3Y  H14   C14  C15  119.04  3.000
 T3Y  H14   C14  C13  120.06  3.000
 T3Y  C15   C14  C13  120.90  3.000
 T3Y  C15   C27  O15  115.99  3.000
 T3Y  C15   C27  C11  120.93  3.000
 T3Y  O15   C27  C11  123.08  3.000
 T3Y  HO15  O15  C27  113.37  3.000
 T3Y  C16   C15  C27  120.02  3.000
 T3Y  C16   C15  C14  121.02  3.000
 T3Y  C27   C15  C14  118.88  3.000
 T3Y  H16A  C16  H16  106.56  3.000
 T3Y  H16A  C16  C17  110.83  3.000
 T3Y  H16   C16  C17  108.62  3.000
 T3Y  H16A  C16  C15  111.23  3.000
 T3Y  H16   C16  C15  108.59  3.000
 T3Y  C17   C16  C15  110.87  3.000
 T3Y  C26   C17  C18  117.95  3.000
 T3Y  C18   C17  C16  118.68  3.000
 T3Y  C26   C17  C16  123.35  3.000
 T3Y  H18   C18  C19  119.86  3.000
 T3Y  H18   C18  C17  118.85  3.000
 T3Y  C19   C18  C17  121.29  3.000
 T3Y  C21   C26  O14  119.20  3.000
 T3Y  O14   C26  C17  119.17  3.000
 T3Y  C21   C26  C17  121.54  3.000
 T3Y  HO14  O14  C26  110.25  3.000
 T3Y  C20   C21  C26  118.87  3.000
 T3Y  C20   C21  C22  119.11  3.000
 T3Y  C26   C21  C22  121.93  3.000
 T3Y  H20   C20  C19  120.43  3.000
 T3Y  H20   C20  C21  119.14  3.000
 T3Y  C19   C20  C21  120.43  3.000
 T3Y  S4    C19  C20  119.91  3.000
 T3Y  S4    C19  C18  120.08  3.000
 T3Y  C20   C19  C18  119.88  3.000
 T3Y  O12   S4   O10  113.21  3.000
 T3Y  O10   S4   O11  113.21  3.000
 T3Y  O12   S4   O11  113.50  3.000
 T3Y  O10   S4   C19  104.58  3.000
 T3Y  O12   S4   C19  105.71  3.000
 T3Y  O11   S4   C19  105.59  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
 T3Y  CONST_01  C25  C3   C2   C1      0.00   0.0  0
 T3Y  CONST_02  C25  C23  C24  C1      0.00   0.0  0
 T3Y  CONST_03  C3   C2   C1   C24     0.00   0.0  0
 T3Y  CONST_04  C3   C25  C23  C24     0.00   0.0  0
 T3Y  CONST_05  C2   C1   C24  C23     0.00   0.0  0
 T3Y  CONST_06  C2   C3   C25  C23     0.00   0.0  0
 T3Y  CONST_07  C8   C7   C6   C5      0.00   0.0  0
 T3Y  CONST_08  C8   C9   C28  C5      0.00   0.0  0
 T3Y  CONST_09  C9   C28  C5   C6      0.00   0.0  0
 T3Y  CONST_10  C9   C8   C7   C6      0.00   0.0  0
 T3Y  CONST_11  C28  C5   C6   C7      0.00   0.0  0
 T3Y  CONST_12  C28  C9   C8   C7      0.00   0.0  0
 T3Y  CONST_13  C14  C15  C27  C11     0.00   0.0  0
 T3Y  CONST_14  C14  C13  C12  C11     0.00   0.0  0
 T3Y  CONST_15  C15  C27  C11  C12     0.00   0.0  0
 T3Y  CONST_16  C15  C14  C13  C12     0.00   0.0  0
 T3Y  CONST_17  C27  C11  C12  C13     0.00   0.0  0
 T3Y  CONST_18  C27  C15  C14  C13     0.00   0.0  0
 T3Y  CONST_19  C20  C21  C26  C17     0.00   0.0  0
 T3Y  CONST_20  C20  C19  C18  C17     0.00   0.0  0
 T3Y  CONST_21  C21  C26  C17  C18     0.00   0.0  0
 T3Y  CONST_22  C21  C20  C19  C18     0.00   0.0  0
 T3Y  CONST_23  C19  C18  C17  C26     0.00   0.0  0
 T3Y  CONST_24  C19  C20  C21  C26     0.00   0.0  0
 T3Y  CONST_25  C3   C2   C1   S1    180.00   0.0  0
 T3Y  CONST_26  C23  C24  C1   S1    180.00   0.0  0
 T3Y  CONST_27  O13  C25  C23  C24   180.00   0.0  0
 T3Y  CONST_28  O13  C25  C23  C22     0.00   0.0  0
 T3Y  CONST_29  O14  C26  C21  C22     0.00   0.0  0
 T3Y  CONST_30  O13  C25  C3   C2    180.00   0.0  0
 T3Y  CONST_31  C4   C3   C25  O13     0.00   0.0  0
 T3Y  CONST_32  O16  C28  C5   C4      0.00   0.0  0
 T3Y  CONST_33  S2   C7   C6   C5    180.00   0.0  0
 T3Y  CONST_34  O16  C28  C5   C6    180.00   0.0  0
 T3Y  CONST_35  C9   C8   C7   S2    180.00   0.0  0
 T3Y  CONST_36  O16  C28  C9   C8    180.00   0.0  0
 T3Y  CONST_37  C10  C9   C28  O16     0.00   0.0  0
 T3Y  CONST_38  O15  C27  C11  C10     0.00   0.0  0
 T3Y  CONST_39  S3   C13  C12  C11   180.00   0.0  0
 T3Y  CONST_40  O15  C27  C11  C12   180.00   0.0  0
 T3Y  CONST_41  C15  C14  C13  S3    180.00   0.0  0
 T3Y  CONST_42  O15  C27  C15  C14   180.00   0.0  0
 T3Y  CONST_43  C16  C15  C27  O15     0.00   0.0  0
 T3Y  CONST_44  O14  C26  C17  C16     0.00   0.0  0
 T3Y  CONST_45  S4   C19  C18  C17   180.00   0.0  0
 T3Y  CONST_46  O14  C26  C17  C18   180.00   0.0  0
 T3Y  CONST_47  C20  C21  C26  O14   180.00   0.0  0
 T3Y  CONST_48  S4   C19  C20  C21   180.00   0.0  0
 T3Y  CONST_49  H2   C2   C1   C24   180.00   0.0  0
 T3Y  CONST_50  H24  C24  C23  C22     0.00   0.0  0
 T3Y  CONST_51  H20  C20  C21  C22     0.00   0.0  0
 T3Y  CONST_52  H6   C6   C5   C4      0.00   0.0  0
 T3Y  CONST_53  H8   C8   C7   C6    180.00   0.0  0
 T3Y  CONST_54  H12  C12  C11  C10     0.00   0.0  0
 T3Y  CONST_55  H14  C14  C13  C12   180.00   0.0  0
 T3Y  CONST_56  H18  C18  C17  C16     0.00   0.0  0
 T3Y  Var_01    C21  C22  C23  C24   105.28  30.0  1
 T3Y  Var_02    C26  C21  C22  C23   101.65  30.0  1
 T3Y  Var_03    C5   C4   C3   C2   -102.40  30.0  1
 T3Y  Var_04    C6   C5   C4   C3     76.88  30.0  1
 T3Y  Var_05    C11  C10  C9   C8    -80.30  30.0  1
 T3Y  Var_06    C27  C11  C10  C9    -75.04  30.0  1
 T3Y  Var_07    C17  C16  C15  C14  -100.59  30.0  1
 T3Y  Var_08    C26  C17  C16  C15  -109.38  30.0  1
 T3Y  Var_09    C2   C1   S1   O3     85.28  30.0  2
 T3Y  Var_10    O6   S2   C7   C6   -147.03  30.0  2
 T3Y  Var_11    O9   S3   C13  C12  -148.13  30.0  2
 T3Y  Var_12    O11  S4   C19  C18   151.83  30.0  2

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
 T3Y  plan-1  S1   0.020
 T3Y  plan-1  C1   0.020
 T3Y  plan-1  C24  0.020
 T3Y  plan-1  C23  0.020
 T3Y  plan-1  C22  0.020
 T3Y  plan-1  C2   0.020
 T3Y  plan-1  C3   0.020
 T3Y  plan-1  C25  0.020
 T3Y  plan-1  O13  0.020
 T3Y  plan-1  C4   0.020
 T3Y  plan-1  H24  0.020
 T3Y  plan-1  H2   0.020
 T3Y  plan-2  C4   0.020
 T3Y  plan-2  C5   0.020
 T3Y  plan-2  C6   0.020
 T3Y  plan-2  C7   0.020
 T3Y  plan-2  S2   0.020
 T3Y  plan-2  C8   0.020
 T3Y  plan-2  C28  0.020
 T3Y  plan-2  O16  0.020
 T3Y  plan-2  C9   0.020
 T3Y  plan-2  C10  0.020
 T3Y  plan-2  H6   0.020
 T3Y  plan-2  H8   0.020
 T3Y  plan-3  C10  0.020
 T3Y  plan-3  C11  0.020
 T3Y  plan-3  C12  0.020
 T3Y  plan-3  C13  0.020
 T3Y  plan-3  S3   0.020
 T3Y  plan-3  C14  0.020
 T3Y  plan-3  C27  0.020
 T3Y  plan-3  O15  0.020
 T3Y  plan-3  C15  0.020
 T3Y  plan-3  C16  0.020
 T3Y  plan-3  H12  0.020
 T3Y  plan-3  H14  0.020
 T3Y  plan-4  C22  0.020
 T3Y  plan-4  C16  0.020
 T3Y  plan-4  C17  0.020
 T3Y  plan-4  C18  0.020
 T3Y  plan-4  C26  0.020
 T3Y  plan-4  O14  0.020
 T3Y  plan-4  C21  0.020
 T3Y  plan-4  C20  0.020
 T3Y  plan-4  C19  0.020
 T3Y  plan-4  S4   0.020
 T3Y  plan-4  H18  0.020
 T3Y  plan-4  H20  0.020

