# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 28 09:34:27 2022
#   Inital geometry file: a 251 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)COc1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc1cc(c2)[S](O)(=O)=O)c5OCC(O)=O)[S](O)(=O)=O)c4OCC(O)=O)[S](O)(=O)=O)c3OCC(O)=O)[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
 LVT  LVT  'None                     '  ligand  88  64  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LVT
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
 LVT  C1   C  CH2    0  -0.594  -42.6476  16.2988   -6.9881
 LVT  C2   C  CR6    0  -0.193  -44.2110  10.3811   -5.1991
 LVT  C3   C  CR16   0  -0.328  -44.3661  10.6467   -3.8504
 LVT  C4   C  CR6    0   0.083  -43.3443  11.2405   -3.1175
 LVT  C5   C  CR6    0   0.249  -42.1434  11.5499   -3.7648
 LVT  C6   C  CR6    0   0.089  -41.9960  11.3409   -5.1434
 LVT  C7   C  CR16   0  -0.320  -43.0402  10.7516   -5.8426
 LVT  C10  C  CR16   0  -0.348  -41.9630  14.6981   -8.7808
 LVT  C11  C  CR6    0  -0.204  -41.5436  13.4498   -9.2125
 LVT  C12  C  CR16   0  -0.357  -41.1416  12.5058   -8.2782
 LVT  C13  C  CR6    0   0.082  -41.0865  12.8196   -6.9262
 LVT  O3   O  OS     0  -0.745  -48.6619  10.9173   -0.7072
 LVT  C21  C  C      0   0.384  -38.9286  15.0849   -4.8674
 LVT  C14  C  CR6    0   0.340  -41.4167  14.1168   -6.5155
 LVT  O2   O  OS     0  -0.750  -49.6631  12.8947   -1.7851
 LVT  C16  C  CH2    0  -0.602  -40.7573  11.7617   -5.9042
 LVT  C17  C  CH2    0  -0.595  -43.5978  11.5536   -1.6563
 LVT  C18  C  C      0   0.392  -42.5328  15.8123   -0.2736
 LVT  C19  C  CH2    0  -0.343  -42.4174  14.5427   -1.1402
 LVT  C20  C  CH2    0  -0.309  -43.5065  18.4019   -4.2889
 LVT  C15  C  CR6    0   0.065  -41.9385  15.0402   -7.4323
 LVT  C22  C  C      0   0.371  -42.4392  19.1888   -3.5054
 LVT  C23  C  CH2    0  -0.336  -40.4344  15.3867   -4.7425
 LVT  C24  C  CH2    0  -0.310  -40.1919  11.0950   -2.5782
 LVT  C25  C  C      0   0.072  -44.7252  12.5557   -1.5311
 LVT  C26  C  C      0   0.323  -44.5701  13.8949   -1.9102
 LVT  C27  C  C      0   0.066  -45.6923  14.7096   -2.1130
 LVT  C28  C  C1     0  -0.338  -46.9463  14.2206   -1.7784
 LVT  C29  C  C      0  -0.203  -47.1027  12.9321   -1.2863
 LVT  C30  C  C1     0  -0.356  -45.9983  12.1017   -1.1904
 LVT  C31  C  C      0   0.372  -38.9963  11.7396   -1.8551
 LVT  C42  C  CH2    0  -0.611  -45.5519  16.0367   -2.8095
 LVT  C43  C  CR6    0   0.086  -45.3292  15.8139   -4.2896
 LVT  C44  C  CR6    0   0.248  -44.1759  16.2645   -4.9427
 LVT  C45  C  CR6    0   0.081  -43.9384  15.9382   -6.2815
 LVT  C46  C  CR16   0  -0.329  -44.8945  15.2013   -6.9737
 LVT  C47  C  CR6    0  -0.194  -46.0585  14.7842   -6.3504
 LVT  C48  C  CR16   0  -0.314  -46.2614  15.0799   -5.0113
 LVT  O17  O  O2     0  -0.487  -41.3479  14.3926   -5.1939
 LVT  O19  O  O      0  -0.574  -43.4410  16.6322   -0.4864
 LVT  O20  O  OC    -1  -0.612  -41.6491  15.8663    0.6040
 LVT  O21  O  O2     0  -0.482  -43.2632  17.0027   -4.2601
 LVT  O22  O  O      0  -0.613  -38.2182  16.0422   -4.5016
 LVT  O23  O  OC    -1  -0.575  -38.5515  13.9783   -5.2856
 LVT  O24  O  O      0  -0.587  -41.5177  18.5642   -2.9573
 LVT  O25  O  OS     0  -0.749  -42.6358  13.7984  -11.5599
 LVT  O26  O  OS    -1  -0.747  -41.6296  11.6082  -11.0573
 LVT  O27  O  OS     0  -0.758  -40.1906  13.5696  -11.4228
 LVT  O28  O  OC    -1  -0.616  -42.6329  20.4207   -3.5150
 LVT  O30  O  OS     0  -0.748  -47.8512  12.9004   -6.2900
 LVT  O31  O  OS    -1  -0.759  -48.3021  14.8901   -7.6648
 LVT  O32  O  OS     0  -0.745  -46.6175  13.2570   -8.3946
 LVT  O33  O  O      0  -0.585  -38.9510  12.9764   -1.7588
 LVT  O34  O  OC    -1  -0.615  -38.1726  10.9066   -1.4289
 LVT  O35  O  OS    -1  -0.745  -46.7056   9.6394   -5.3252
 LVT  O36  O  OS     0  -0.748  -45.5007  10.0369   -7.4416
 LVT  O37  O  OS     0  -0.759  -44.9631   8.0712   -6.0718
 LVT  O4   O  OS    -1  -0.758  -48.9215  13.0183    0.5528
 LVT  O5   O  O2     0  -0.480  -41.1112  12.0677   -3.0516
 LVT  S1   S  S      0   1.407  -48.7261  12.3887   -0.7655
 LVT  S24  S  S      0   1.407  -41.5000  13.0736  -10.9617
 LVT  S29  S  S      0   1.407  -47.3128  13.8780   -7.2535
 LVT  H1   H  HCH2   0   0.272  -42.0291  16.9306   -6.3560
 LVT  H2   H  HCH2   0   0.269  -42.8799  16.8929   -7.8748
 LVT  H3   H  HCR6   0   0.255  -45.2930  10.3890   -3.3526
 LVT  H4   H  HCR6   0   0.252  -42.9320  10.5859   -6.9085
 LVT  H5   H  HCR6   0   0.253  -42.3602  15.4128   -9.4918
 LVT  H6   H  HCR6   0   0.250  -40.8723  11.5059   -8.5960
 LVT  H7   H  HCH2   0   0.251  -40.3478  10.8909   -6.4223
 LVT  H8   H  HCH2   0   0.286  -39.9864  12.1388   -5.2392
 LVT  H9   H  HCH2   0   0.269  -43.8980  10.6362   -1.1450
 LVT  H10  H  HCH2   0   0.270  -42.6821  11.8820   -1.1712
 LVT  H11  H  HCH2   0   0.218  -42.4598  13.6844   -0.4639
 LVT  H12  H  HCH2   0   0.238  -41.4301  14.5163   -1.6026
 LVT  H13  H  HCH2   0   0.220  -43.5238  18.7613   -5.3263
 LVT  H14  H  HCH2   0   0.220  -44.4943  18.6250   -3.8640
 LVT  H15  H  HCH2   0   0.215  -40.6215  16.3500   -5.2209
 LVT  H16  H  HCH2   0   0.239  -40.6704  15.5257   -3.6860
 LVT  H17  H  HCH2   0   0.220  -40.6938  10.4009   -1.8904
 LVT  H18  H  HCH2   0   0.220  -39.8143  10.4887   -3.4121
 LVT  H19  H  H      0   0.252  -47.8109  14.8567   -1.9270
 LVT  H20  H  H      0   0.253  -46.1203  11.0709   -0.8809
 LVT  H21  H  HCH2   0   0.294  -44.7332  16.5954   -2.3665
 LVT  H22  H  HCH2   0   0.251  -46.4675  16.6161   -2.6649
 LVT  H23  H  HCR6   0   0.254  -44.7115  14.9374   -8.0082
 LVT  H24  H  HCR6   0   0.255  -47.1480  14.7152   -4.5063
 LVT  O1   O  O2     0  -0.484  -43.3502  14.3973   -2.2090
 LVT  S2   S  S      0   1.405  -45.4577   9.4594   -6.0870

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
 LVT  O27  S24  deloc     1.474  0.020  1.474
 LVT  O25  S24  deloc     1.474  0.020  1.474
 LVT  S24  O26  deloc     1.474  0.020  1.474
 LVT  S24  C11  single    1.790  0.020  1.790
 LVT  C11  C10  aromatic  1.386  0.020  1.386
 LVT  C11  C12  aromatic  1.388  0.020  1.388
 LVT  O32  S29  deloc     1.474  0.020  1.474
 LVT  C10  C15  single    1.391  0.020  1.391
 LVT  C12  C13  single    1.389  0.020  1.389
 LVT  C15  C1   single    1.511  0.020  1.511
 LVT  C15  C14  aromatic  1.402  0.020  1.402
 LVT  O30  S29  deloc     1.474  0.020  1.474
 LVT  S29  O31  deloc     1.474  0.020  1.474
 LVT  S29  C47  single    1.792  0.020  1.792
 LVT  C1   C45  single    1.515  0.020  1.515
 LVT  C46  C47  aromatic  1.385  0.020  1.385
 LVT  C46  C45  single    1.391  0.020  1.391
 LVT  C13  C14  aromatic  1.400  0.020  1.400
 LVT  C13  C16  single    1.507  0.020  1.507
 LVT  C14  O17  single    1.352  0.020  1.352
 LVT  O36  S2   deloc     1.473  0.020  1.473
 LVT  C47  C48  aromatic  1.386  0.020  1.386
 LVT  C45  C44  aromatic  1.398  0.020  1.398
 LVT  C16  C6   single    1.513  0.020  1.513
 LVT  C23  O17  single    1.424  0.020  1.424
 LVT  C23  C21  single    1.541  0.020  1.541
 LVT  C7   C6   single    1.388  0.020  1.388
 LVT  C7   C2   aromatic  1.386  0.020  1.386
 LVT  O37  S2   deloc     1.474  0.020  1.474
 LVT  S2   C2   single    1.787  0.020  1.787
 LVT  S2   O35  deloc     1.473  0.020  1.473
 LVT  O22  C21  deloc     1.247  0.020  1.247
 LVT  C6   C5   aromatic  1.402  0.020  1.402
 LVT  C48  C43  single    1.389  0.020  1.389
 LVT  C21  O23  deloc     1.242  0.020  1.242
 LVT  C44  C43  aromatic  1.400  0.020  1.400
 LVT  C44  O21  single    1.358  0.020  1.358
 LVT  C2   C3   aromatic  1.383  0.020  1.383
 LVT  C43  C42  single    1.513  0.020  1.513
 LVT  O2   S1   deloc     1.474  0.020  1.474
 LVT  O21  C20  single    1.421  0.020  1.421
 LVT  C5   O5   single    1.357  0.020  1.357
 LVT  C5   C4   aromatic  1.399  0.020  1.399
 LVT  C20  C22  single    1.540  0.020  1.540
 LVT  C3   C4   single    1.391  0.020  1.391
 LVT  C22  O24  deloc     1.241  0.020  1.241
 LVT  C22  O28  deloc     1.247  0.020  1.247
 LVT  O5   C24  single    1.420  0.020  1.420
 LVT  C4   C17  single    1.516  0.020  1.516
 LVT  S1   O3   deloc     1.474  0.020  1.474
 LVT  S1   C29  single    1.789  0.020  1.789
 LVT  S1   O4   deloc     1.474  0.020  1.474
 LVT  C28  C29  aromatic  1.388  0.020  1.388
 LVT  C28  C27  single    1.387  0.020  1.387
 LVT  C42  C27  single    1.505  0.020  1.505
 LVT  C29  C30  aromatic  1.385  0.020  1.385
 LVT  C24  C31  single    1.539  0.020  1.539
 LVT  C27  C26  aromatic  1.401  0.020  1.401
 LVT  C30  C25  single    1.394  0.020  1.394
 LVT  C26  C25  aromatic  1.400  0.020  1.400
 LVT  C26  O1   single    1.353  0.020  1.353
 LVT  C25  C17  single    1.514  0.020  1.514
 LVT  O1   C19  single    1.426  0.020  1.426
 LVT  C31  O33  deloc     1.241  0.020  1.241
 LVT  C31  O34  deloc     1.247  0.020  1.247
 LVT  O19  C18  deloc     1.242  0.020  1.242
 LVT  C19  C18  single    1.542  0.020  1.542
 LVT  C18  O20  deloc     1.247  0.020  1.247
 LVT  C1   H1   single    0.970  0.020  1.090
 LVT  C1   H2   single    0.970  0.020  1.090
 LVT  C3   H3   single    0.930  0.020  1.080
 LVT  C7   H4   single    0.930  0.020  1.080
 LVT  C10  H5   single    0.930  0.020  1.080
 LVT  C12  H6   single    0.930  0.020  1.080
 LVT  C16  H7   single    0.970  0.020  1.090
 LVT  C16  H8   single    0.970  0.020  1.090
 LVT  C17  H9   single    0.970  0.020  1.090
 LVT  C17  H10  single    0.970  0.020  1.090
 LVT  C19  H11  single    0.970  0.020  1.090
 LVT  C19  H12  single    0.970  0.020  1.090
 LVT  C20  H13  single    0.970  0.020  1.090
 LVT  C20  H14  single    0.970  0.020  1.090
 LVT  C23  H15  single    0.970  0.020  1.090
 LVT  C23  H16  single    0.970  0.020  1.090
 LVT  C24  H17  single    0.970  0.020  1.090
 LVT  C24  H18  single    0.970  0.020  1.090
 LVT  C28  H19  single    0.930  0.020  1.080
 LVT  C30  H20  single    0.930  0.020  1.080
 LVT  C42  H21  single    0.970  0.020  1.090
 LVT  C42  H22  single    0.970  0.020  1.090
 LVT  C46  H23  single    0.930  0.020  1.080
 LVT  C48  H24  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
 LVT  H2   C1   H1   106.08  3.000
 LVT  H2   C1   C45  109.07  3.000
 LVT  H1   C1   C45  110.61  3.000
 LVT  H2   C1   C15  108.31  3.000
 LVT  H1   C1   C15  112.83  3.000
 LVT  C45  C1   C15  109.79  3.000
 LVT  S2   C2   C7   119.77  3.000
 LVT  S2   C2   C3   120.36  3.000
 LVT  C7   C2   C3   119.73  3.000
 LVT  H3   C3   C4   119.21  3.000
 LVT  H3   C3   C2   119.89  3.000
 LVT  C4   C3   C2   120.90  3.000
 LVT  C17  C4   C5   122.96  3.000
 LVT  C17  C4   C3   118.26  3.000
 LVT  C5   C4   C3   118.77  3.000
 LVT  O5   C5   C6   119.57  3.000
 LVT  O5   C5   C4   119.61  3.000
 LVT  C6   C5   C4   120.82  3.000
 LVT  C16  C6   C7   118.73  3.000
 LVT  C7   C6   C5   118.65  3.000
 LVT  C16  C6   C5   122.61  3.000
 LVT  H4   C7   C6   119.01  3.000
 LVT  H4   C7   C2   119.99  3.000
 LVT  C6   C7   C2   121.00  3.000
 LVT  H5   C10  C15  118.70  3.000
 LVT  H5   C10  C11  120.05  3.000
 LVT  C15  C10  C11  121.20  3.000
 LVT  S24  C11  C12  120.53  3.000
 LVT  C12  C11  C10  119.39  3.000
 LVT  S24  C11  C10  120.08  3.000
 LVT  H6   C12  C13  118.97  3.000
 LVT  H6   C12  C11  120.16  3.000
 LVT  C13  C12  C11  120.87  3.000
 LVT  C16  C13  C14  120.19  3.000
 LVT  C16  C13  C12  120.66  3.000
 LVT  C14  C13  C12  119.04  3.000
 LVT  O23  C21  O22  127.58  3.000
 LVT  O23  C21  C23  119.91  3.000
 LVT  O22  C21  C23  112.50  3.000
 LVT  O17  C14  C15  121.60  3.000
 LVT  O17  C14  C13  117.63  3.000
 LVT  C15  C14  C13  120.41  3.000
 LVT  H8   C16  H7   107.52  3.000
 LVT  H8   C16  C13  109.06  3.000
 LVT  H7   C16  C13  108.64  3.000
 LVT  H8   C16  C6   111.71  3.000
 LVT  H7   C16  C6   108.87  3.000
 LVT  C13  C16  C6   110.93  3.000
 LVT  H10  C17  H9   106.04  3.000
 LVT  H10  C17  C25  112.99  3.000
 LVT  H9   C17  C25  108.22  3.000
 LVT  H10  C17  C4   110.60  3.000
 LVT  H9   C17  C4   108.89  3.000
 LVT  C25  C17  C4   109.94  3.000
 LVT  O20  C18  O19  127.62  3.000
 LVT  O20  C18  C19  112.23  3.000
 LVT  O19  C18  C19  120.15  3.000
 LVT  H12  C19  H11  106.16  3.000
 LVT  H12  C19  C18  109.03  3.000
 LVT  H11  C19  C18  107.21  3.000
 LVT  H12  C19  O1   105.78  3.000
 LVT  H11  C19  O1   110.98  3.000
 LVT  C18  C19  O1   117.15  3.000
 LVT  H14  C20  H13  106.56  3.000
 LVT  H14  C20  O21  110.26  3.000
 LVT  H13  C20  O21  110.14  3.000
 LVT  H14  C20  C22  108.82  3.000
 LVT  H13  C20  C22  108.92  3.000
 LVT  O21  C20  C22  111.98  3.000
 LVT  C14  C15  C10  118.58  3.000
 LVT  C14  C15  C1   122.07  3.000
 LVT  C10  C15  C1   118.77  3.000
 LVT  O28  C22  O24  128.02  3.000
 LVT  O28  C22  C20  113.15  3.000
 LVT  O24  C22  C20  118.82  3.000
 LVT  H16  C23  H15  105.95  3.000
 LVT  H16  C23  O17  104.90  3.000
 LVT  H15  C23  O17  111.54  3.000
 LVT  H16  C23  C21  108.35  3.000
 LVT  H15  C23  C21  107.75  3.000
 LVT  O17  C23  C21  117.69  3.000
 LVT  H18  C24  H17  106.49  3.000
 LVT  H18  C24  O5   110.35  3.000
 LVT  H17  C24  O5   110.23  3.000
 LVT  H18  C24  C31  108.72  3.000
 LVT  H17  C24  C31  108.99  3.000
 LVT  O5   C24  C31  111.89  3.000
 LVT  C30  C25  C26  118.60  3.000
 LVT  C26  C25  C17  121.89  3.000
 LVT  C30  C25  C17  119.01  3.000
 LVT  C27  C26  C25  120.42  3.000
 LVT  C25  C26  O1   120.98  3.000
 LVT  C27  C26  O1   118.31  3.000
 LVT  C42  C27  C28  120.45  3.000
 LVT  C42  C27  C26  120.31  3.000
 LVT  C28  C27  C26  118.96  3.000
 LVT  H19  C28  C29  120.24  3.000
 LVT  H19  C28  C27  118.77  3.000
 LVT  C29  C28  C27  120.97  3.000
 LVT  S1   C29  C30  121.41  3.000
 LVT  C30  C29  C28  119.42  3.000
 LVT  S1   C29  C28  119.16  3.000
 LVT  H20  C30  C29  120.04  3.000
 LVT  H20  C30  C25  118.86  3.000
 LVT  C29  C30  C25  121.07  3.000
 LVT  O34  C31  O33  127.96  3.000
 LVT  O34  C31  C24  113.21  3.000
 LVT  O33  C31  C24  118.83  3.000
 LVT  H22  C42  H21  107.75  3.000
 LVT  H22  C42  C43  109.31  3.000
 LVT  H21  C42  C43  111.34  3.000
 LVT  H22  C42  C27  109.14  3.000
 LVT  H21  C42  C27  109.59  3.000
 LVT  C43  C42  C27  109.66  3.000
 LVT  C48  C43  C44  118.73  3.000
 LVT  C44  C43  C42  122.02  3.000
 LVT  C48  C43  C42  119.17  3.000
 LVT  O21  C44  C45  119.60  3.000
 LVT  O21  C44  C43  119.62  3.000
 LVT  C45  C44  C43  120.76  3.000
 LVT  C46  C45  C44  118.89  3.000
 LVT  C44  C45  C1   122.39  3.000
 LVT  C46  C45  C1   118.65  3.000
 LVT  H23  C46  C47  119.90  3.000
 LVT  H23  C46  C45  119.21  3.000
 LVT  C47  C46  C45  120.88  3.000
 LVT  S29  C47  C48  119.49  3.000
 LVT  C48  C47  C46  119.58  3.000
 LVT  S29  C47  C46  120.93  3.000
 LVT  H24  C48  C47  119.88  3.000
 LVT  H24  C48  C43  119.01  3.000
 LVT  C47  C48  C43  121.09  3.000
 LVT  C23  O17  C14  119.02  3.000
 LVT  C44  O21  C20  114.21  3.000
 LVT  C24  O5   C5   113.97  3.000
 LVT  O4   S1   C29  104.53  3.000
 LVT  O4   S1   O2   112.81  3.000
 LVT  C29  S1   O2   105.73  3.000
 LVT  O4   S1   O3   113.38  3.000
 LVT  C29  S1   O3   105.97  3.000
 LVT  O2   S1   O3   113.43  3.000
 LVT  O27  S24  O26  113.10  3.000
 LVT  O26  S24  O25  113.25  3.000
 LVT  O27  S24  O25  113.08  3.000
 LVT  O26  S24  C11  105.67  3.000
 LVT  O25  S24  C11  105.92  3.000
 LVT  O27  S24  C11  104.87  3.000
 LVT  O32  S29  O31  112.95  3.000
 LVT  O31  S29  O30  113.12  3.000
 LVT  O32  S29  O30  113.51  3.000
 LVT  O31  S29  C47  105.26  3.000
 LVT  O30  S29  C47  105.17  3.000
 LVT  O32  S29  C47  105.85  3.000
 LVT  C26  O1   C19  117.53  3.000
 LVT  O37  S2   O36  112.86  3.000
 LVT  O37  S2   O35  113.21  3.000
 LVT  O36  S2   O35  113.76  3.000
 LVT  O35  S2   C2   105.73  3.000
 LVT  O37  S2   C2   104.28  3.000
 LVT  O36  S2   C2   105.97  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
 LVT  CONST_01  C5   C6   C7   C2      0.00   0.0  0
 LVT  CONST_02  C5   C4   C3   C2      0.00   0.0  0
 LVT  CONST_03  C6   C7   C2   C3      0.00   0.0  0
 LVT  CONST_04  C6   C5   C4   C3      0.00   0.0  0
 LVT  CONST_05  C7   C6   C5   C4      0.00   0.0  0
 LVT  CONST_06  C7   C2   C3   C4      0.00   0.0  0
 LVT  CONST_07  C13  C12  C11  C10     0.00   0.0  0
 LVT  CONST_08  C13  C14  C15  C10     0.00   0.0  0
 LVT  CONST_09  C14  C15  C10  C11     0.00   0.0  0
 LVT  CONST_10  C14  C13  C12  C11     0.00   0.0  0
 LVT  CONST_11  C15  C10  C11  C12     0.00   0.0  0
 LVT  CONST_12  C15  C14  C13  C12     0.00   0.0  0
 LVT  CONST_13  C28  C29  C30  C25     0.00   0.0  0
 LVT  CONST_14  C28  C27  C26  C25     0.00   0.0  0
 LVT  CONST_15  C29  C28  C27  C26     0.00   0.0  0
 LVT  CONST_16  C29  C30  C25  C26     0.00   0.0  0
 LVT  CONST_17  C30  C29  C28  C27     0.00   0.0  0
 LVT  CONST_18  C30  C25  C26  C27     0.00   0.0  0
 LVT  CONST_19  C46  C47  C48  C43     0.00   0.0  0
 LVT  CONST_20  C46  C45  C44  C43     0.00   0.0  0
 LVT  CONST_21  C47  C46  C45  C44     0.00   0.0  0
 LVT  CONST_22  C47  C48  C43  C44     0.00   0.0  0
 LVT  CONST_23  C48  C47  C46  C45     0.00   0.0  0
 LVT  CONST_24  C48  C43  C44  C45     0.00   0.0  0
 LVT  CONST_25  O17  C14  C15  C1      0.00   0.0  0
 LVT  CONST_26  O21  C44  C45  C1      0.00   0.0  0
 LVT  CONST_27  O5   C5   C4   C3    180.00   0.0  0
 LVT  CONST_28  S2   C2   C3   C4    180.00   0.0  0
 LVT  CONST_29  S2   C2   C7   C6    180.00   0.0  0
 LVT  CONST_30  C28  C27  C26  O1    180.00   0.0  0
 LVT  CONST_31  C42  C27  C26  O1      0.00   0.0  0
 LVT  CONST_32  C30  C25  C26  O1    180.00   0.0  0
 LVT  CONST_33  C17  C25  C26  O1      0.00   0.0  0
 LVT  CONST_34  O5   C5   C6   C7    180.00   0.0  0
 LVT  CONST_35  O17  C14  C15  C10   180.00   0.0  0
 LVT  CONST_36  O17  C14  C13  C12   180.00   0.0  0
 LVT  CONST_37  S24  C11  C12  C13   180.00   0.0  0
 LVT  CONST_38  O17  C14  C13  C16     0.00   0.0  0
 LVT  CONST_39  O5   C5   C6   C16     0.00   0.0  0
 LVT  CONST_40  O5   C5   C4   C17     0.00   0.0  0
 LVT  CONST_41  S24  C11  C10  C15   180.00   0.0  0
 LVT  CONST_42  S1   C29  C30  C25   180.00   0.0  0
 LVT  CONST_43  S1   C29  C28  C27   180.00   0.0  0
 LVT  CONST_44  O21  C44  C43  C42     0.00   0.0  0
 LVT  CONST_45  S29  C47  C48  C43   180.00   0.0  0
 LVT  CONST_46  S29  C47  C46  C45   180.00   0.0  0
 LVT  CONST_47  O21  C44  C45  C46   180.00   0.0  0
 LVT  CONST_48  O21  C44  C43  C48   180.00   0.0  0
 LVT  CONST_49  H5   C10  C15  C1      0.00   0.0  0
 LVT  CONST_50  H23  C46  C45  C1      0.00   0.0  0
 LVT  CONST_51  H4   C7   C2   C3    180.00   0.0  0
 LVT  CONST_52  H3   C3   C4   C5    180.00   0.0  0
 LVT  CONST_53  H6   C12  C11  C10   180.00   0.0  0
 LVT  CONST_54  H20  C30  C25  C17     0.00   0.0  0
 LVT  CONST_55  H19  C28  C27  C26   180.00   0.0  0
 LVT  CONST_56  H24  C48  C43  C42     0.00   0.0  0
 LVT  Var_01    C25  C17  C4   C3    -62.49  30.0  1
 LVT  Var_02    C30  C25  C17  C4    100.92  30.0  1
 LVT  Var_03    C13  C16  C6   C5   -116.13  30.0  1
 LVT  Var_04    C12  C13  C16  C6   -105.28  30.0  1
 LVT  Var_05    C45  C1   C15  C10   105.14  30.0  1
 LVT  Var_06    C46  C45  C1   C15   -58.85  30.0  1
 LVT  Var_07    C43  C42  C27  C26    73.44  30.0  1
 LVT  Var_08    C48  C43  C42  C27    56.64  30.0  1
 LVT  Var_09    O36  S2   C2   C3    144.92  30.0  3
 LVT  Var_10    O27  S24  C11  C10    85.51  30.0  2
 LVT  Var_11    C28  C29  S1   O3    162.72  30.0  2
 LVT  Var_12    C27  C26  O1   C19   116.94  30.0  2
 LVT  Var_13    C45  C44  O21  C20    92.67  30.0  2
 LVT  Var_14    O32  S29  C47  C46    23.16  30.0  3
 LVT  Var_15    C31  C24  O5   C5    176.35  30.0  3
 LVT  Var_16    H15  C23  O17  C14    57.64  30.0  1
 LVT  Var_17    H11  C19  O1   C26    40.60  30.0  3
 LVT  Var_18    H13  C20  O21  C44   -58.39  30.0  3
 LVT  Var_19    O19  C18  C19  O1      2.69  30.0  3
 LVT  Var_20    O22  C21  C23  O17   176.92  30.0  3
 LVT  Var_21    O24  C22  C20  O21     0.20  30.0  3
 LVT  Var_22    O5   C24  C31  O33     0.03  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
 LVT  plan-1  C2   0.020
 LVT  plan-1  C3   0.020
 LVT  plan-1  C4   0.020
 LVT  plan-1  C5   0.020
 LVT  plan-1  C6   0.020
 LVT  plan-1  C7   0.020
 LVT  plan-1  C16  0.020
 LVT  plan-1  C17  0.020
 LVT  plan-1  O5   0.020
 LVT  plan-1  H3   0.020
 LVT  plan-1  H4   0.020
 LVT  plan-1  S2   0.020
 LVT  plan-2  C1   0.020
 LVT  plan-2  C10  0.020
 LVT  plan-2  C11  0.020
 LVT  plan-2  C12  0.020
 LVT  plan-2  C13  0.020
 LVT  plan-2  C14  0.020
 LVT  plan-2  C16  0.020
 LVT  plan-2  C15  0.020
 LVT  plan-2  O17  0.020
 LVT  plan-2  S24  0.020
 LVT  plan-2  H5   0.020
 LVT  plan-2  H6   0.020
 LVT  plan-3  C17  0.020
 LVT  plan-3  C25  0.020
 LVT  plan-3  C26  0.020
 LVT  plan-3  C27  0.020
 LVT  plan-3  C28  0.020
 LVT  plan-3  C29  0.020
 LVT  plan-3  C30  0.020
 LVT  plan-3  C42  0.020
 LVT  plan-3  S1   0.020
 LVT  plan-3  H19  0.020
 LVT  plan-3  H20  0.020
 LVT  plan-3  O1   0.020
 LVT  plan-4  C1   0.020
 LVT  plan-4  C42  0.020
 LVT  plan-4  C43  0.020
 LVT  plan-4  C44  0.020
 LVT  plan-4  C45  0.020
 LVT  plan-4  C46  0.020
 LVT  plan-4  C47  0.020
 LVT  plan-4  C48  0.020
 LVT  plan-4  O21  0.020
 LVT  plan-4  S29  0.020
 LVT  plan-4  H23  0.020
 LVT  plan-4  H24  0.020
 LVT  plan-5  C21  0.020
 LVT  plan-5  C23  0.020
 LVT  plan-5  O22  0.020
 LVT  plan-5  O23  0.020
 LVT  plan-6  C18  0.020
 LVT  plan-6  C19  0.020
 LVT  plan-6  O19  0.020
 LVT  plan-6  O20  0.020
 LVT  plan-7  C20  0.020
 LVT  plan-7  C22  0.020
 LVT  plan-7  O24  0.020
 LVT  plan-7  O28  0.020
 LVT  plan-8  C24  0.020
 LVT  plan-8  C31  0.020
 LVT  plan-8  O33  0.020
 LVT  plan-8  O34  0.020

