# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 10 13:19:25 2020
#   Inital geometry file: a 205 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc1cc(c2)c6ccccc6)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
 6VJ  6VJ  'None                     '  ligand  75  50  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6VJ
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
 6VJ  O5   O  OS    -1  -0.763   6.0848   0.5098   1.5884
 6VJ  S1   S  S      0   1.408   6.5282   0.0543   0.2584
 6VJ  O6   O  OS     0  -0.752   7.3449   1.0556  -0.4516
 6VJ  O7   O  OS     0  -0.755   7.1406  -1.2867   0.2874
 6VJ  C17  C  CR6    0  -0.206   5.0362  -0.1225  -0.7053
 6VJ  C18  C  CR16   0  -0.337   4.5626   0.9342  -1.4702
 6VJ  C19  C  CR6    0   0.043   3.3809   0.8214  -2.1857
 6VJ  C25  C  CR6    0   0.309   2.6784  -0.3893  -2.1438
 6VJ  O4   O  OH1    0  -0.636   1.5731  -0.4644  -2.9073
 6VJ  C20  C  CH2    0  -0.556   2.7962   2.0061  -2.9133
 6VJ  C21  C  CR6    0   0.050   1.5125   2.4218  -2.2240
 6VJ  C22  C  CR16   0  -0.319   1.5327   2.6322  -0.8559
 6VJ  C23  C  CR6    0   0.102   0.3697   2.8231  -0.1167
 6VJ  C28  C  CR6    0   0.056   0.4364   2.9861   1.3505
 6VJ  C33  C  CR16   0  -0.297  -0.2392   2.1058   2.1946
 6VJ  C32  C  CR16   0  -0.225  -0.1524   2.2420   3.5731
 6VJ  C31  C  CR16   0  -0.273   0.6052   3.2653   4.1267
 6VJ  C30  C  CR16   0  -0.243   1.2897   4.1430   3.2944
 6VJ  C29  C  CR16   0  -0.304   1.2102   4.0004   1.9165
 6VJ  C24  C  CR16   0  -0.322  -0.8402   2.7846  -0.7912
 6VJ  C1   C  CR6    0  -0.050  -0.9089   2.6181  -2.1729
 6VJ  C    C  CR6    0   0.217   0.2843   2.4805  -2.8954
 6VJ  O    O  OH1    0  -0.619   0.3176   2.3427  -4.2387
 6VJ  C2   C  CH2    0  -0.582  -2.2847   2.5151  -2.8061
 6VJ  C3   C  CR6    0   0.063  -3.1105   1.4606  -2.1141
 6VJ  C27  C  CR6    0   0.310  -2.6741   0.1365  -2.0890
 6VJ  O12  O  OH1    0  -0.661  -1.5669  -0.2521  -2.7734
 6VJ  C4   C  CR16   0  -0.347  -4.2856   1.7833  -1.4470
 6VJ  C16  C  CR16   0  -0.352   4.2967  -1.2917  -0.6253
 6VJ  C15  C  CR6    0   0.078   3.1083  -1.4429  -1.3295
 6VJ  C14  C  CH2    0  -0.658   2.2988  -2.7107  -1.1779
 6VJ  C13  C  C      0   0.104   0.9681  -2.4767  -0.4913
 6VJ  C26  C  C      0   0.211  -0.2385  -2.4859  -1.1981
 6VJ  O8   O  OH1    0  -0.659  -0.1535  -2.7345  -2.5327
 6VJ  C12  C  C1     0  -0.318   0.9376  -2.2115   0.8697
 6VJ  C11  C  C      0  -0.189  -0.2620  -1.9609   1.5182
 6VJ  S2   S  S      0   1.427  -0.2899  -1.7211   3.2889
 6VJ  O9   O  OS    -1  -0.741  -1.5109  -0.9411   3.5677
 6VJ  O11  O  OS     0  -0.767  -0.3475  -3.0858   3.8479
 6VJ  O10  O  OS     0  -0.740   0.9606  -1.0205   3.6212
 6VJ  C10  C  C1     0  -0.310  -1.4465  -1.9827   0.8024
 6VJ  C9   C  C      0   0.099  -1.4593  -2.2489  -0.5606
 6VJ  C8   C  CH2    0  -0.631  -2.7926  -2.2390  -1.2791
 6VJ  C7   C  CR6    0   0.094  -3.3621  -0.8468  -1.3806
 6VJ  C6   C  CR16   0  -0.351  -4.5361  -0.4972  -0.7303
 6VJ  C5   C  CR6    0  -0.200  -5.0036   0.8098  -0.7694
 6VJ  S3   S  S      0   1.412  -6.5640   1.2057   0.0090
 6VJ  O15  O  OS     0  -0.748  -6.5599   2.6671   0.1975
 6VJ  O14  O  OS     0  -0.761  -7.5870   0.7465  -0.9472
 6VJ  O13  O  OS    -1  -0.752  -6.5769   0.4509   1.2744
 6VJ  H1   H  HCR6   0   0.258   5.1130   1.8663  -1.5120
 6VJ  H2   H  HOH1   0   0.483   1.1934  -1.3563  -2.9284
 6VJ  H3   H  HCH2   0   0.269   3.5182   2.8262  -2.8920
 6VJ  H4   H  HCH2   0   0.269   2.6224   1.7747  -3.9634
 6VJ  H5   H  HCR6   0   0.245   2.4825   2.5856  -0.3346
 6VJ  H6   H  HCR6   0   0.245  -0.8086   1.2859   1.7745
 6VJ  H7   H  HCR6   0   0.248  -0.6614   1.5284   4.2054
 6VJ  H8   H  HCR6   0   0.250   0.6724   3.3737   5.2018
 6VJ  H9   H  HCR6   0   0.252   1.8846   4.9417   3.7190
 6VJ  H10  H  HCR6   0   0.246   1.7430   4.6897   1.2722
 6VJ  H11  H  HCR6   0   0.248  -1.7642   2.8815  -0.2318
 6VJ  H12  H  HOH1   0   0.475  -0.5550   2.4663  -4.6247
 6VJ  H13  H  HCH2   0   0.291  -2.7983   3.4760  -2.7393
 6VJ  H14  H  HCH2   0   0.262  -2.2423   2.2856  -3.8746
 6VJ  H15  H  HOH1   0   0.486  -0.8132   0.3231  -2.5797
 6VJ  H16  H  HCR6   0   0.264  -4.6299   2.8099  -1.4550
 6VJ  H17  H  HCR6   0   0.258   4.6453  -2.1125  -0.0102
 6VJ  H18  H  HCH2   0   0.283   2.1655  -3.2082  -2.1410
 6VJ  H19  H  HCH2   0   0.288   2.8788  -3.4091  -0.5728
 6VJ  H20  H  HOH1   0   0.485  -0.9220  -2.3680  -2.9881
 6VJ  H21  H  H      0   0.255   1.8699  -2.1848   1.4219
 6VJ  H22  H  H      0   0.256  -2.3858  -1.7778   1.3024
 6VJ  H23  H  HCH2   0   0.270  -2.7352  -2.7059  -2.2654
 6VJ  H24  H  HCH2   0   0.289  -3.4931  -2.8574  -0.7154
 6VJ  H25  H  HCR6   0   0.262  -5.0704  -1.2527  -0.1668

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
 6VJ  C14  C15  single    1.512  0.020  1.512
 6VJ  C14  C13  single    1.516  0.020  1.516
 6VJ  O10  S2   deloc     1.471  0.020  1.471
 6VJ  O6   S1   deloc     1.474  0.020  1.474
 6VJ  C15  C16  single    1.390  0.020  1.390
 6VJ  C15  C25  aromatic  1.399  0.020  1.399
 6VJ  C16  C17  aromatic  1.386  0.020  1.386
 6VJ  C12  C13  single    1.387  0.020  1.387
 6VJ  C12  C11  aromatic  1.387  0.020  1.387
 6VJ  C13  C26  aromatic  1.398  0.020  1.398
 6VJ  O4   C25  single    1.345  0.020  1.345
 6VJ  C25  C19  aromatic  1.400  0.020  1.400
 6VJ  C17  S1   single    1.785  0.020  1.785
 6VJ  C17  C18  aromatic  1.388  0.020  1.388
 6VJ  S2   C11  single    1.787  0.020  1.787
 6VJ  S2   O11  deloc     1.476  0.020  1.476
 6VJ  S2   O9   deloc     1.475  0.020  1.475
 6VJ  C11  C10  aromatic  1.384  0.020  1.384
 6VJ  S1   O7   deloc     1.475  0.020  1.475
 6VJ  S1   O5   deloc     1.474  0.020  1.474
 6VJ  C26  O8   single    1.360  0.020  1.360
 6VJ  C26  C9   aromatic  1.398  0.020  1.398
 6VJ  C19  C18  single    1.386  0.020  1.386
 6VJ  C19  C20  single    1.508  0.020  1.508
 6VJ  C10  C9   single    1.389  0.020  1.389
 6VJ  C9   C8   single    1.515  0.020  1.515
 6VJ  C20  C21  single    1.515  0.020  1.515
 6VJ  C8   C7   single    1.508  0.020  1.508
 6VJ  O    C    single    1.351  0.020  1.351
 6VJ  O12  C27  single    1.358  0.020  1.358
 6VJ  C21  C    aromatic  1.401  0.020  1.401
 6VJ  C21  C22  single    1.384  0.020  1.384
 6VJ  C    C1   aromatic  1.402  0.020  1.402
 6VJ  C7   C27  aromatic  1.394  0.020  1.394
 6VJ  C7   C6   single    1.387  0.020  1.387
 6VJ  C27  C3   aromatic  1.394  0.020  1.394
 6VJ  C22  C23  aromatic  1.391  0.020  1.391
 6VJ  C6   C5   aromatic  1.389  0.020  1.389
 6VJ  C1   C2   single    1.518  0.020  1.518
 6VJ  C1   C24  single    1.393  0.020  1.393
 6VJ  C3   C2   single    1.508  0.020  1.508
 6VJ  C3   C4   single    1.389  0.020  1.389
 6VJ  C23  C24  aromatic  1.386  0.020  1.386
 6VJ  C23  C28  single    1.478  0.020  1.478
 6VJ  C5   C4   aromatic  1.386  0.020  1.386
 6VJ  C5   S3   single    1.788  0.020  1.788
 6VJ  C29  C28  aromatic  1.396  0.020  1.396
 6VJ  C29  C30  aromatic  1.388  0.020  1.388
 6VJ  C28  C33  aromatic  1.394  0.020  1.394
 6VJ  O15  S3   deloc     1.474  0.020  1.474
 6VJ  O14  S3   deloc     1.474  0.020  1.474
 6VJ  S3   O13  deloc     1.473  0.020  1.473
 6VJ  C30  C31  aromatic  1.390  0.020  1.390
 6VJ  C33  C32  aromatic  1.388  0.020  1.388
 6VJ  C31  C32  aromatic  1.388  0.020  1.388
 6VJ  C18  H1   single    0.930  0.020  1.080
 6VJ  O4   H2   single    0.850  0.020  0.980
 6VJ  C20  H3   single    0.970  0.020  1.090
 6VJ  C20  H4   single    0.970  0.020  1.090
 6VJ  C22  H5   single    0.930  0.020  1.080
 6VJ  C33  H6   single    0.930  0.020  1.080
 6VJ  C32  H7   single    0.930  0.020  1.080
 6VJ  C31  H8   single    0.930  0.020  1.080
 6VJ  C30  H9   single    0.930  0.020  1.080
 6VJ  C29  H10  single    0.930  0.020  1.080
 6VJ  C24  H11  single    0.930  0.020  1.080
 6VJ  O    H12  single    0.850  0.020  0.980
 6VJ  C2   H13  single    0.970  0.020  1.090
 6VJ  C2   H14  single    0.970  0.020  1.090
 6VJ  O12  H15  single    0.850  0.020  0.980
 6VJ  C4   H16  single    0.930  0.020  1.080
 6VJ  C16  H17  single    0.930  0.020  1.080
 6VJ  C14  H18  single    0.970  0.020  1.090
 6VJ  C14  H19  single    0.970  0.020  1.090
 6VJ  O8   H20  single    0.850  0.020  0.980
 6VJ  C12  H21  single    0.930  0.020  1.080
 6VJ  C10  H22  single    0.930  0.020  1.080
 6VJ  C8   H23  single    0.970  0.020  1.090
 6VJ  C8   H24  single    0.970  0.020  1.090
 6VJ  C6   H25  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
 6VJ  C17  S1   O7   105.52  3.000
 6VJ  O7   S1   O6   113.39  3.000
 6VJ  C17  S1   O6   105.68  3.000
 6VJ  O7   S1   O5   112.84  3.000
 6VJ  C17  S1   O5   105.44  3.000
 6VJ  O6   S1   O5   113.04  3.000
 6VJ  C16  C17  C18  119.49  3.000
 6VJ  C18  C17  S1   120.49  3.000
 6VJ  C16  C17  S1   119.90  3.000
 6VJ  H1   C18  C19  118.90  3.000
 6VJ  H1   C18  C17  120.20  3.000
 6VJ  C19  C18  C17  120.89  3.000
 6VJ  C20  C19  C25  119.94  3.000
 6VJ  C20  C19  C18  121.04  3.000
 6VJ  C25  C19  C18  118.86  3.000
 6VJ  C15  C25  O4   122.73  3.000
 6VJ  O4   C25  C19  116.32  3.000
 6VJ  C15  C25  C19  120.95  3.000
 6VJ  H2   O4   C25  112.67  3.000
 6VJ  H4   C20  H3   106.48  3.000
 6VJ  H4   C20  C21  111.20  3.000
 6VJ  H3   C20  C21  110.18  3.000
 6VJ  H4   C20  C19  111.10  3.000
 6VJ  H3   C20  C19  108.90  3.000
 6VJ  C21  C20  C19  108.93  3.000
 6VJ  C    C21  C22  118.69  3.000
 6VJ  C22  C21  C20  118.62  3.000
 6VJ  C    C21  C20  122.42  3.000
 6VJ  H5   C22  C23  118.86  3.000
 6VJ  H5   C22  C21  118.77  3.000
 6VJ  C23  C22  C21  122.26  3.000
 6VJ  C24  C23  C28  121.72  3.000
 6VJ  C28  C23  C22  120.33  3.000
 6VJ  C24  C23  C22  117.87  3.000
 6VJ  C29  C28  C33  118.82  3.000
 6VJ  C33  C28  C23  120.63  3.000
 6VJ  C29  C28  C23  120.52  3.000
 6VJ  H6   C33  C32  119.50  3.000
 6VJ  H6   C33  C28  119.87  3.000
 6VJ  C32  C33  C28  120.60  3.000
 6VJ  H7   C32  C31  120.69  3.000
 6VJ  H7   C32  C33  119.13  3.000
 6VJ  C31  C32  C33  120.16  3.000
 6VJ  H8   C31  C30  120.06  3.000
 6VJ  H8   C31  C32  120.23  3.000
 6VJ  C30  C31  C32  119.70  3.000
 6VJ  H9   C30  C29  119.79  3.000
 6VJ  H9   C30  C31  120.11  3.000
 6VJ  C29  C30  C31  120.11  3.000
 6VJ  H10  C29  C30  119.80  3.000
 6VJ  H10  C29  C28  119.59  3.000
 6VJ  C30  C29  C28  120.61  3.000
 6VJ  H11  C24  C1   118.70  3.000
 6VJ  H11  C24  C23  119.36  3.000
 6VJ  C1   C24  C23  121.94  3.000
 6VJ  C2   C1   C    123.36  3.000
 6VJ  C2   C1   C24  117.80  3.000
 6VJ  C    C1   C24  118.74  3.000
 6VJ  O    C    C1   122.93  3.000
 6VJ  C1   C    C21  120.22  3.000
 6VJ  O    C    C21  116.79  3.000
 6VJ  H12  O    C    111.31  3.000
 6VJ  H14  C2   H13  105.23  3.000
 6VJ  H14  C2   C3   108.84  3.000
 6VJ  H13  C2   C3   109.26  3.000
 6VJ  H14  C2   C1   112.75  3.000
 6VJ  H13  C2   C1   109.94  3.000
 6VJ  C3   C2   C1   110.64  3.000
 6VJ  C4   C3   C27  118.47  3.000
 6VJ  C4   C3   C2   121.41  3.000
 6VJ  C27  C3   C2   120.07  3.000
 6VJ  C7   C27  O12  117.18  3.000
 6VJ  C7   C27  C3   121.64  3.000
 6VJ  O12  C27  C3   121.17  3.000
 6VJ  H15  O12  C27  111.34  3.000
 6VJ  H16  C4   C5   120.31  3.000
 6VJ  H16  C4   C3   119.06  3.000
 6VJ  C5   C4   C3   120.63  3.000
 6VJ  H17  C16  C15  118.71  3.000
 6VJ  H17  C16  C17  120.03  3.000
 6VJ  C15  C16  C17  121.26  3.000
 6VJ  C14  C15  C16  119.89  3.000
 6VJ  C16  C15  C25  118.40  3.000
 6VJ  C14  C15  C25  121.69  3.000
 6VJ  H19  C14  H18  105.21  3.000
 6VJ  H19  C14  C13  108.32  3.000
 6VJ  H18  C14  C13  111.26  3.000
 6VJ  H19  C14  C15  107.93  3.000
 6VJ  H18  C14  C15  111.04  3.000
 6VJ  C13  C14  C15  112.71  3.000
 6VJ  C12  C13  C26  118.57  3.000
 6VJ  C26  C13  C14  121.84  3.000
 6VJ  C12  C13  C14  119.57  3.000
 6VJ  C9   C26  O8   122.21  3.000
 6VJ  C9   C26  C13  121.47  3.000
 6VJ  O8   C26  C13  116.31  3.000
 6VJ  H20  O8   C26  110.10  3.000
 6VJ  H21  C12  C11  120.10  3.000
 6VJ  H21  C12  C13  119.06  3.000
 6VJ  C11  C12  C13  120.84  3.000
 6VJ  C10  C11  S2   120.08  3.000
 6VJ  C10  C11  C12  119.71  3.000
 6VJ  S2   C11  C12  120.08  3.000
 6VJ  O10  S2   O11  112.82  3.000
 6VJ  O11  S2   O9   112.64  3.000
 6VJ  O10  S2   O9   114.13  3.000
 6VJ  O9   S2   C11  105.73  3.000
 6VJ  O11  S2   C11  104.59  3.000
 6VJ  O10  S2   C11  105.93  3.000
 6VJ  H22  C10  C9   118.75  3.000
 6VJ  H22  C10  C11  120.01  3.000
 6VJ  C9   C10  C11  121.23  3.000
 6VJ  C8   C9   C10  118.19  3.000
 6VJ  C8   C9   C26  123.62  3.000
 6VJ  C10  C9   C26  118.17  3.000
 6VJ  H24  C8   H23  104.94  3.000
 6VJ  H24  C8   C7   108.40  3.000
 6VJ  H23  C8   C7   110.72  3.000
 6VJ  H24  C8   C9   108.44  3.000
 6VJ  H23  C8   C9   112.28  3.000
 6VJ  C7   C8   C9   111.74  3.000
 6VJ  C6   C7   C8   121.40  3.000
 6VJ  C6   C7   C27  118.59  3.000
 6VJ  C8   C7   C27  119.95  3.000
 6VJ  H25  C6   C5   120.33  3.000
 6VJ  H25  C6   C7   119.05  3.000
 6VJ  C5   C6   C7   120.60  3.000
 6VJ  S3   C5   C6   119.33  3.000
 6VJ  S3   C5   C4   120.61  3.000
 6VJ  C6   C5   C4   120.02  3.000
 6VJ  O13  S3   O14  113.05  3.000
 6VJ  O13  S3   O15  113.47  3.000
 6VJ  O14  S3   O15  113.20  3.000
 6VJ  O13  S3   C5   105.55  3.000
 6VJ  O14  S3   C5   104.73  3.000
 6VJ  O15  S3   C5   105.83  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
 6VJ  CONST_01  C25  C15  C16  C17     0.00   0.0  0
 6VJ  CONST_02  C25  C19  C18  C17     0.00   0.0  0
 6VJ  CONST_03  C15  C16  C17  C18     0.00   0.0  0
 6VJ  CONST_04  C15  C25  C19  C18     0.00   0.0  0
 6VJ  CONST_05  C16  C15  C25  C19     0.00   0.0  0
 6VJ  CONST_06  C16  C17  C18  C19     0.00   0.0  0
 6VJ  CONST_07  C24  C1   C    C21     0.00   0.0  0
 6VJ  CONST_08  C24  C23  C22  C21     0.00   0.0  0
 6VJ  CONST_09  C28  C23  C22  C21   180.00   0.0  0
 6VJ  CONST_10  C1   C    C21  C22     0.00   0.0  0
 6VJ  CONST_11  C1   C24  C23  C22     0.00   0.0  0
 6VJ  CONST_14  C    C21  C22  C23     0.00   0.0  0
 6VJ  CONST_15  C    C1   C24  C23     0.00   0.0  0
 6VJ  CONST_16  C30  C29  C28  C23   180.00   0.0  0
 6VJ  CONST_17  C32  C33  C28  C23   180.00   0.0  0
 6VJ  CONST_18  C1   C24  C23  C28   180.00   0.0  0
 6VJ  CONST_19  C31  C30  C29  C28     0.00   0.0  0
 6VJ  CONST_20  C31  C32  C33  C28     0.00   0.0  0
 6VJ  CONST_22  C30  C29  C28  C33     0.00   0.0  0
 6VJ  CONST_23  C30  C31  C32  C33     0.00   0.0  0
 6VJ  CONST_24  C29  C28  C33  C32     0.00   0.0  0
 6VJ  CONST_25  C29  C30  C31  C32     0.00   0.0  0
 6VJ  CONST_27  C6   C7   C27  C3      0.00   0.0  0
 6VJ  CONST_28  C6   C5   C4   C3      0.00   0.0  0
 6VJ  CONST_29  C5   C6   C7   C27     0.00   0.0  0
 6VJ  CONST_30  C5   C4   C3   C27     0.00   0.0  0
 6VJ  CONST_31  C7   C27  C3   C4      0.00   0.0  0
 6VJ  CONST_32  C7   C6   C5   C4      0.00   0.0  0
 6VJ  CONST_33  C10  C11  C12  C13     0.00   0.0  0
 6VJ  CONST_34  C10  C9   C26  C13     0.00   0.0  0
 6VJ  CONST_35  C11  C12  C13  C26     0.00   0.0  0
 6VJ  CONST_36  C11  C10  C9   C26     0.00   0.0  0
 6VJ  CONST_37  C9   C26  C13  C12     0.00   0.0  0
 6VJ  CONST_38  C9   C10  C11  C12     0.00   0.0  0
 6VJ  CONST_39  C15  C16  C17  S1    180.00   0.0  0
 6VJ  CONST_40  C19  C18  C17  S1    180.00   0.0  0
 6VJ  CONST_41  O4   C25  C19  C18   180.00   0.0  0
 6VJ  CONST_42  C14  C15  C25  O4      0.00   0.0  0
 6VJ  CONST_43  C16  C15  C25  O4    180.00   0.0  0
 6VJ  CONST_44  C20  C19  C25  O4      0.00   0.0  0
 6VJ  CONST_45  O    C    C21  C20     0.00   0.0  0
 6VJ  CONST_46  O    C    C21  C22   180.00   0.0  0
 6VJ  CONST_47  O    C    C1   C24   180.00   0.0  0
 6VJ  CONST_48  C2   C1   C    O       0.00   0.0  0
 6VJ  CONST_49  O12  C27  C3   C2      0.00   0.0  0
 6VJ  CONST_50  S3   C5   C4   C3    180.00   0.0  0
 6VJ  CONST_51  C8   C7   C27  O12     0.00   0.0  0
 6VJ  CONST_52  C6   C7   C27  O12   180.00   0.0  0
 6VJ  CONST_53  C4   C3   C27  O12   180.00   0.0  0
 6VJ  CONST_54  O8   C26  C13  C14     0.00   0.0  0
 6VJ  CONST_55  S2   C11  C12  C13   180.00   0.0  0
 6VJ  CONST_56  C12  C13  C26  O8    180.00   0.0  0
 6VJ  CONST_57  C10  C9   C26  O8    180.00   0.0  0
 6VJ  CONST_58  C8   C9   C26  O8      0.00   0.0  0
 6VJ  CONST_59  C9   C10  C11  S2    180.00   0.0  0
 6VJ  CONST_60  S3   C5   C6   C7    180.00   0.0  0
 6VJ  CONST_61  H17  C16  C17  C18   180.00   0.0  0
 6VJ  CONST_62  H1   C18  C19  C25   180.00   0.0  0
 6VJ  CONST_63  H5   C22  C21  C20     0.00   0.0  0
 6VJ  CONST_64  H11  C24  C23  C22   180.00   0.0  0
 6VJ  CONST_65  H10  C29  C28  C23     0.00   0.0  0
 6VJ  CONST_66  H6   C33  C28  C23     0.00   0.0  0
 6VJ  CONST_67  H9   C30  C29  C28   180.00   0.0  0
 6VJ  CONST_68  H7   C32  C33  C28   180.00   0.0  0
 6VJ  CONST_69  H8   C31  C32  C33   180.00   0.0  0
 6VJ  CONST_70  H16  C4   C3   C2      0.00   0.0  0
 6VJ  CONST_71  H25  C6   C7   C27   180.00   0.0  0
 6VJ  CONST_72  H21  C12  C13  C14     0.00   0.0  0
 6VJ  CONST_73  H22  C10  C9   C26   180.00   0.0  0
 6VJ  Var_01    C21  C20  C19  C18  -111.56  30.0  1
 6VJ  Var_02    C    C21  C20  C19  -122.58  30.0  1
 6VJ  Var_03    C13  C14  C15  C25   -65.53  30.0  1
 6VJ  Var_04    C3   C2   C1   C24   -52.06  30.0  1
 6VJ  Var_05    C27  C3   C2   C1    -60.14  30.0  1
 6VJ  Var_06    C9   C8   C7   C27    62.32  30.0  1
 6VJ  Var_07    C12  C13  C14  C15   -72.54  30.0  1
 6VJ  Var_08    C7   C8   C9   C26  -108.92  30.0  1
 6VJ  Var_09    C16  C17  S1   O5    -84.18  30.0  3
 6VJ  Var_10    O15  S3   C5   C4    -20.77  30.0  2
 6VJ  Var_11    O10  S2   C11  C12    35.06  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
 6VJ  plan-1  C20  0.020
 6VJ  plan-1  C21  0.020
 6VJ  plan-1  C22  0.020
 6VJ  plan-1  C23  0.020
 6VJ  plan-1  C28  0.020
 6VJ  plan-1  C24  0.020
 6VJ  plan-1  C1   0.020
 6VJ  plan-1  C    0.020
 6VJ  plan-1  O    0.020
 6VJ  plan-1  C2   0.020
 6VJ  plan-1  H5   0.020
 6VJ  plan-1  H11  0.020
 6VJ  plan-2  S1   0.020
 6VJ  plan-2  C17  0.020
 6VJ  plan-2  C18  0.020
 6VJ  plan-2  C19  0.020
 6VJ  plan-2  C25  0.020
 6VJ  plan-2  O4   0.020
 6VJ  plan-2  C20  0.020
 6VJ  plan-2  C16  0.020
 6VJ  plan-2  C15  0.020
 6VJ  plan-2  C14  0.020
 6VJ  plan-2  H1   0.020
 6VJ  plan-2  H17  0.020
 6VJ  plan-3  C14  0.020
 6VJ  plan-3  C13  0.020
 6VJ  plan-3  C26  0.020
 6VJ  plan-3  O8   0.020
 6VJ  plan-3  C12  0.020
 6VJ  plan-3  C11  0.020
 6VJ  plan-3  S2   0.020
 6VJ  plan-3  C10  0.020
 6VJ  plan-3  C9   0.020
 6VJ  plan-3  C8   0.020
 6VJ  plan-3  H21  0.020
 6VJ  plan-3  H22  0.020
 6VJ  plan-4  C2   0.020
 6VJ  plan-4  C3   0.020
 6VJ  plan-4  C27  0.020
 6VJ  plan-4  O12  0.020
 6VJ  plan-4  C4   0.020
 6VJ  plan-4  C8   0.020
 6VJ  plan-4  C7   0.020
 6VJ  plan-4  C6   0.020
 6VJ  plan-4  C5   0.020
 6VJ  plan-4  S3   0.020
 6VJ  plan-4  H16  0.020
 6VJ  plan-4  H25  0.020
 6VJ  plan-5  C23  0.020
 6VJ  plan-5  C28  0.020
 6VJ  plan-5  C33  0.020
 6VJ  plan-5  C32  0.020
 6VJ  plan-5  C31  0.020
 6VJ  plan-5  C30  0.020
 6VJ  plan-5  C29  0.020
 6VJ  plan-5  H6   0.020
 6VJ  plan-5  H7   0.020
 6VJ  plan-5  H8   0.020
 6VJ  plan-5  H9   0.020
 6VJ  plan-5  H10  0.020

