# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  2 14:46:49 2021
#   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  78  50  .  2021-08-05  2022-11-17
;
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    0  -0.745  -6.2374  -2.6296  -50.2777
 6VJ  S1   S  S     0   1.450  -5.4958  -1.4310  -51.0041
 6VJ  O6   O  OS    0  -0.654  -6.4051  -1.0469  -52.0642
 6VJ  O7   O  OS    0  -0.648  -5.0838  -0.4435  -50.0239
 6VJ  C17  C  CR6   0  -0.219  -4.0635  -2.1753  -51.6990
 6VJ  C18  C  CR16  0  -0.284  -2.8076  -1.8168  -51.2427
 6VJ  C19  C  CR6   0   0.071  -1.6727  -2.3853  -51.8002
 6VJ  C25  C  CR6   0   0.290  -1.8233  -3.3460  -52.8094
 6VJ  O4   O  OH1   0  -0.631  -0.7624  -3.9143  -53.4062
 6VJ  C20  C  CH2   0  -0.628  -0.3250  -1.9525  -51.2616
 6VJ  C21  C  CR6   0   0.098  -0.1421  -2.4122  -49.8388
 6VJ  C22  C  CR16  0  -0.406  -0.1197  -1.5099  -48.7872
 6VJ  C23  C  CR6   0   0.118  -0.0472  -1.9289  -47.4591
 6VJ  C28  C  CR6   0   0.088  -0.0083  -0.9517  -46.3536
 6VJ  C33  C  CR16  0  -0.314  -0.6852  -1.1957  -45.1565
 6VJ  C32  C  CR16  0  -0.240  -0.6447  -0.2793  -44.1159
 6VJ  C31  C  CR16  0  -0.269   0.0715   0.9029  -44.2525
 6VJ  C30  C  CR16  0  -0.240   0.7455   1.1596  -45.4394
 6VJ  C29  C  CR16  0  -0.314   0.7067   0.2410  -46.4785
 6VJ  C24  C  CR16  0  -0.405  -0.0407  -3.2983  -47.2089
 6VJ  C1   C  CR6   0   0.065  -0.0763  -4.2323  -48.2362
 6VJ  C    C  CR6   0   0.319  -0.0780  -3.7766  -49.5545
 6VJ  O    O  OH1   0  -0.628  -0.0769  -4.6124  -50.6159
 6VJ  C2   C  CH2   0  -0.658  -0.2351  -5.7006  -47.9283
 6VJ  C3   C  CR6   0   0.079  -1.6249  -6.1585  -48.3266
 6VJ  C27  C  CR6   0   0.239  -1.8682  -7.1573  -49.2789
 6VJ  O12  O  OH1   0  -0.633  -0.8726  -7.8294  -49.8899
 6VJ  C4   C  CR16  0  -0.238  -2.7090  -5.4917  -47.7838
 6VJ  C16  C  CR16  0  -0.267  -4.2095  -3.1172  -52.7081
 6VJ  C15  C  CR6   0   0.052  -3.0971  -3.7242  -53.2616
 6VJ  C14  C  CH2   0  -0.575  -3.3022  -4.8183  -54.2883
 6VJ  C13  C  CR6   0   0.059  -4.0235  -5.9866  -53.6668
 6VJ  C26  C  CR6   0   0.344  -3.3835  -6.7763  -52.7006
 6VJ  O8   O  OH1   0  -0.591  -2.0952  -6.5062  -52.4827
 6VJ  C12  C  CR16  0  -0.312  -5.3437  -6.2540  -53.9764
 6VJ  C11  C  CR6   0  -0.233  -6.0240  -7.2693  -53.3146
 6VJ  S2   S  S     0   1.461  -7.6866  -7.6189  -53.7467
 6VJ  O9   O  OS    0  -0.712  -7.5592  -8.6486  -54.9664
 6VJ  O11  O  OS    0  -0.637  -8.3384  -8.2815  -52.6347
 6VJ  O10  O  OS    0  -0.642  -8.2911  -6.4536  -54.3535
 6VJ  C10  C  CR16  0  -0.322  -5.4071  -8.0022  -52.3115
 6VJ  C9   C  CR6   0   0.050  -4.0834  -7.7578  -51.9850
 6VJ  C8   C  CH2   0  -0.647  -3.4440  -8.4591  -50.8120
 6VJ  C7   C  CR6   0   0.084  -3.1663  -7.4687  -49.7002
 6VJ  C6   C  CR16  0  -0.279  -4.2316  -6.7969  -49.1269
 6VJ  C5   C  CR6   0  -0.219  -3.9980  -5.8235  -48.1699
 6VJ  S3   S  S     0   1.495  -5.3486  -4.8844  -47.5654
 6VJ  O15  O  OS    0  -0.671  -5.1934  -3.4940  -47.9875
 6VJ  O14  O  OS    0  -0.614  -6.5876  -5.5675  -47.8585
 6VJ  O13  O  OS    0  -0.696  -5.1003  -4.7876  -46.0009
 6VJ  H1   H  HCR6  0   0.273  -2.6967  -1.0849  -50.4527
 6VJ  H2   H  HOH1  0   0.479  -0.0485  -4.0395  -52.7686
 6VJ  H3   H  HCH2  0   0.271   0.4975  -2.2962  -51.8915
 6VJ  H4   H  HCH2  0   0.289  -0.2705  -0.8625  -51.2886
 6VJ  H5   H  HCR6  0   0.252  -0.1835  -0.4514  -49.0119
 6VJ  H6   H  HCR6  0   0.250  -1.2662  -2.1028  -45.0421
 6VJ  H7   H  HCR6  0   0.257  -1.1821  -0.4864  -43.1993
 6VJ  H8   H  HCR6  0   0.257   0.1037   1.6180  -43.4411
 6VJ  H9   H  HCR6  0   0.257   1.3118   2.0748  -45.5550
 6VJ  H10  H  HCR6  0   0.253   1.2552   0.4466  -47.3898
 6VJ  H11  H  HCR6  0   0.259  -0.0072  -3.6592  -46.1872
 6VJ  H12  H  HOH1  0   0.474   0.2773  -5.4801  -50.3978
 6VJ  H13  H  HCH2  0   0.270   0.5590  -6.2882  -48.3969
 6VJ  H14  H  HCH2  0   0.313  -0.0962  -5.8584  -46.8579
 6VJ  H15  H  HOH1  0   0.490  -0.0453  -7.8067  -49.3960
 6VJ  H16  H  HCR6  0   0.283  -2.5319  -4.7021  -47.0636
 6VJ  H17  H  HCR6  0   0.273  -5.1949  -3.4070  -53.0533
 6VJ  H18  H  HCH2  0   0.280  -3.9084  -4.4330  -55.1107
 6VJ  H19  H  HCH2  0   0.281  -2.3549  -5.1333  -54.7223
 6VJ  H20  H  HOH1  0   0.484  -1.6561  -7.1740  -51.9434
 6VJ  H21  H  HCR6  0   0.283  -5.8382  -5.6553  -54.7308
 6VJ  H22  H  HCR6  0   0.287  -5.9517  -8.7586  -51.7608
 6VJ  H23  H  HCH2  0   0.306  -4.1294  -9.2255  -50.4462
 6VJ  H24  H  HCH2  0   0.298  -2.5418  -8.9962  -51.1076
 6VJ  H25  H  HCR6  0   0.285  -5.2392  -7.0357  -49.4426
 6VJ  H26  H  H     0   0.492  -5.8079  -2.9137  -49.4291
 6VJ  H27  H  H     0   0.502  -7.2998  -9.5375  -54.6735
 6VJ  H28  H  H     0   0.513  -5.2528  -5.6343  -45.5463

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    1.514  0.020  1.514
 6VJ  C14  C13  single    1.507  0.020  1.507
 6VJ  O10  S2   double    1.446  0.020  1.446
 6VJ  O6   S1   double    1.448  0.020  1.448
 6VJ  C15  C16  single    1.383  0.020  1.383
 6VJ  C15  C25  aromatic  1.404  0.020  1.404
 6VJ  C16  C17  aromatic  1.388  0.020  1.388
 6VJ  C12  C13  single    1.382  0.020  1.382
 6VJ  C12  C11  aromatic  1.390  0.020  1.390
 6VJ  C13  C26  aromatic  1.402  0.020  1.402
 6VJ  O4   C25  single    1.343  0.020  1.343
 6VJ  C25  C19  aromatic  1.401  0.020  1.401
 6VJ  C17  S1   single    1.757  0.020  1.757
 6VJ  C17  C18  aromatic  1.383  0.020  1.383
 6VJ  S2   C11  single    1.753  0.020  1.753
 6VJ  S2   O11  double    1.449  0.020  1.449
 6VJ  S2   O9   single    1.601  0.020  1.601
 6VJ  C11  C10  aromatic  1.387  0.020  1.387
 6VJ  S1   O7   double    1.451  0.020  1.451
 6VJ  S1   O5   single    1.586  0.020  1.586
 6VJ  C26  O8   single    1.334  0.020  1.334
 6VJ  C26  C9   aromatic  1.402  0.020  1.402
 6VJ  C19  C18  single    1.386  0.020  1.386
 6VJ  C19  C20  single    1.514  0.020  1.514
 6VJ  C10  C9   single    1.385  0.020  1.385
 6VJ  C9   C8   single    1.509  0.020  1.509
 6VJ  C20  C21  single    1.506  0.020  1.506
 6VJ  C8   C7   single    1.515  0.020  1.515
 6VJ  O    C    single    1.351  0.020  1.351
 6VJ  O12  C27  single    1.348  0.020  1.348
 6VJ  C21  C    aromatic  1.395  0.020  1.395
 6VJ  C21  C22  single    1.386  0.020  1.386
 6VJ  C    C1   aromatic  1.395  0.020  1.395
 6VJ  C7   C27  aromatic  1.400  0.020  1.400
 6VJ  C7   C6   single    1.384  0.020  1.384
 6VJ  C27  C3   aromatic  1.401  0.020  1.401
 6VJ  C22  C23  aromatic  1.395  0.020  1.395
 6VJ  C6   C5   aromatic  1.385  0.020  1.385
 6VJ  C1   C2   single    1.509  0.020  1.509
 6VJ  C1   C24  single    1.389  0.020  1.389
 6VJ  C3   C2   single    1.517  0.020  1.517
 6VJ  C3   C4   single    1.384  0.020  1.384
 6VJ  C23  C24  aromatic  1.392  0.020  1.392
 6VJ  C23  C28  single    1.476  0.020  1.476
 6VJ  C5   C4   aromatic  1.386  0.020  1.386
 6VJ  C5   S3   single    1.753  0.020  1.753
 6VJ  C29  C28  aromatic  1.396  0.020  1.396
 6VJ  C29  C30  aromatic  1.387  0.020  1.387
 6VJ  C28  C33  aromatic  1.397  0.020  1.397
 6VJ  O15  S3   double    1.461  0.020  1.461
 6VJ  O14  S3   double    1.445  0.020  1.445
 6VJ  S3   O13  single    1.587  0.020  1.587
 6VJ  C30  C31  aromatic  1.389  0.020  1.389
 6VJ  C33  C32  aromatic  1.387  0.020  1.387
 6VJ  C31  C32  aromatic  1.389  0.020  1.389
 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
 6VJ  O5   H26  single    0.850  0.020  0.980
 6VJ  O9   H27  single    0.850  0.020  0.980
 6VJ  O13  H28  single    0.850  0.020  0.980

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  H26  O5   S1   113.93  3.000
 6VJ  C17  S1   O7   108.90  3.000
 6VJ  O7   S1   O6   119.48  3.000
 6VJ  C17  S1   O6   109.55  3.000
 6VJ  O7   S1   O5   109.74  3.000
 6VJ  C17  S1   O5   104.02  3.000
 6VJ  O6   S1   O5   104.02  3.000
 6VJ  C16  C17  C18  120.74  3.000
 6VJ  C18  C17  S1   119.98  3.000
 6VJ  C16  C17  S1   119.28  3.000
 6VJ  H1   C18  C19  119.13  3.000
 6VJ  H1   C18  C17  120.58  3.000
 6VJ  C19  C18  C17  120.28  3.000
 6VJ  C20  C19  C25  123.20  3.000
 6VJ  C20  C19  C18  117.92  3.000
 6VJ  C25  C19  C18  118.86  3.000
 6VJ  C15  C25  O4   117.36  3.000
 6VJ  O4   C25  C19  121.67  3.000
 6VJ  C15  C25  C19  120.95  3.000
 6VJ  H2   O4   C25  110.21  3.000
 6VJ  H4   C20  H3   105.21  3.000
 6VJ  H4   C20  C21  108.79  3.000
 6VJ  H3   C20  C21  110.95  3.000
 6VJ  H4   C20  C19  108.72  3.000
 6VJ  H3   C20  C19  112.05  3.000
 6VJ  C21  C20  C19  110.90  3.000
 6VJ  C    C21  C22  118.77  3.000
 6VJ  C22  C21  C20  121.33  3.000
 6VJ  C    C21  C20  119.77  3.000
 6VJ  H5   C22  C23  119.59  3.000
 6VJ  H5   C22  C21  118.53  3.000
 6VJ  C23  C22  C21  121.87  3.000
 6VJ  C24  C23  C28  121.10  3.000
 6VJ  C28  C23  C22  121.05  3.000
 6VJ  C24  C23  C22  117.84  3.000
 6VJ  C29  C28  C33  118.30  3.000
 6VJ  C33  C28  C23  120.90  3.000
 6VJ  C29  C28  C23  120.80  3.000
 6VJ  H6   C33  C32  119.32  3.000
 6VJ  H6   C33  C28  119.78  3.000
 6VJ  C32  C33  C28  120.89  3.000
 6VJ  H7   C32  C31  120.14  3.000
 6VJ  H7   C32  C33  119.62  3.000
 6VJ  C31  C32  C33  120.24  3.000
 6VJ  H8   C31  C30  120.28  3.000
 6VJ  H8   C31  C32  120.27  3.000
 6VJ  C30  C31  C32  119.45  3.000
 6VJ  H9   C30  C29  119.63  3.000
 6VJ  H9   C30  C31  120.10  3.000
 6VJ  C29  C30  C31  120.27  3.000
 6VJ  H10  C29  C30  119.36  3.000
 6VJ  H10  C29  C28  119.78  3.000
 6VJ  C30  C29  C28  120.85  3.000
 6VJ  H11  C24  C1   118.29  3.000
 6VJ  H11  C24  C23  119.81  3.000
 6VJ  C1   C24  C23  121.90  3.000
 6VJ  C2   C1   C    120.72  3.000
 6VJ  C2   C1   C24  120.42  3.000
 6VJ  C    C1   C24  118.64  3.000
 6VJ  O    C    C1   122.71  3.000
 6VJ  C1   C    C21  120.81  3.000
 6VJ  O    C    C21  116.42  3.000
 6VJ  H12  O    C    112.34  3.000
 6VJ  H14  C2   H13  104.50  3.000
 6VJ  H14  C2   C3   109.31  3.000
 6VJ  H13  C2   C3   113.01  3.000
 6VJ  H14  C2   C1   109.13  3.000
 6VJ  H13  C2   C1   111.05  3.000
 6VJ  C3   C2   C1   109.68  3.000
 6VJ  C4   C3   C27  118.30  3.000
 6VJ  C4   C3   C2   118.01  3.000
 6VJ  C27  C3   C2   123.56  3.000
 6VJ  C7   C27  O12  115.95  3.000
 6VJ  C7   C27  C3   121.60  3.000
 6VJ  O12  C27  C3   122.37  3.000
 6VJ  H15  O12  C27  112.95  3.000
 6VJ  H16  C4   C5   120.78  3.000
 6VJ  H16  C4   C3   118.95  3.000
 6VJ  C5   C4   C3   120.27  3.000
 6VJ  H17  C16  C15  119.12  3.000
 6VJ  H17  C16  C17  120.58  3.000
 6VJ  C15  C16  C17  120.28  3.000
 6VJ  C14  C15  C16  118.66  3.000
 6VJ  C16  C15  C25  118.86  3.000
 6VJ  C14  C15  C25  122.42  3.000
 6VJ  H19  C14  H18  106.55  3.000
 6VJ  H19  C14  C13  110.89  3.000
 6VJ  H18  C14  C13  108.57  3.000
 6VJ  H19  C14  C15  111.19  3.000
 6VJ  H18  C14  C15  109.32  3.000
 6VJ  C13  C14  C15  110.20  3.000
 6VJ  C12  C13  C26  118.77  3.000
 6VJ  C26  C13  C14  120.15  3.000
 6VJ  C12  C13  C14  120.98  3.000
 6VJ  C9   C26  O8   122.71  3.000
 6VJ  C9   C26  C13  121.20  3.000
 6VJ  O8   C26  C13  116.05  3.000
 6VJ  H20  O8   C26  113.01  3.000
 6VJ  H21  C12  C11  120.81  3.000
 6VJ  H21  C12  C13  119.04  3.000
 6VJ  C11  C12  C13  120.15  3.000
 6VJ  C10  C11  S2   119.65  3.000
 6VJ  C10  C11  C12  120.84  3.000
 6VJ  S2   C11  C12  119.51  3.000
 6VJ  O10  S2   O11  120.15  3.000
 6VJ  O11  S2   O9   109.04  3.000
 6VJ  O10  S2   O9   103.40  3.000
 6VJ  O9   S2   C11  103.92  3.000
 6VJ  O11  S2   C11  109.19  3.000
 6VJ  O10  S2   C11  109.82  3.000
 6VJ  H27  O9   S2   112.34  3.000
 6VJ  H22  C10  C9   118.95  3.000
 6VJ  H22  C10  C11  120.88  3.000
 6VJ  C9   C10  C11  120.16  3.000
 6VJ  C8   C9   C10  120.42  3.000
 6VJ  C8   C9   C26  120.71  3.000
 6VJ  C10  C9   C26  118.70  3.000
 6VJ  H24  C8   H23  105.34  3.000
 6VJ  H24  C8   C7   111.67  3.000
 6VJ  H23  C8   C7   109.17  3.000
 6VJ  H24  C8   C9   111.63  3.000
 6VJ  H23  C8   C9   108.71  3.000
 6VJ  C7   C8   C9   110.15  3.000
 6VJ  C6   C7   C8   118.71  3.000
 6VJ  C6   C7   C27  118.76  3.000
 6VJ  C8   C7   C27  122.44  3.000
 6VJ  H25  C6   C5   120.90  3.000
 6VJ  H25  C6   C7   119.25  3.000
 6VJ  C5   C6   C7   119.85  3.000
 6VJ  S3   C5   C6   119.01  3.000
 6VJ  S3   C5   C4   119.50  3.000
 6VJ  C6   C5   C4   121.18  3.000
 6VJ  O13  S3   O14  111.29  3.000
 6VJ  O13  S3   O15  102.13  3.000
 6VJ  O14  S3   O15  118.83  3.000
 6VJ  O13  S3   C5   104.60  3.000
 6VJ  O14  S3   C5   109.73  3.000
 6VJ  O15  S3   C5   109.17  3.000
 6VJ  H28  O13  S3   112.51  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    67.01  30.0  1
 6VJ  Var_02    C    C21  C20  C19    64.96  30.0  1
 6VJ  Var_03    C13  C14  C15  C25   114.24  30.0  1
 6VJ  Var_04    C3   C2   C1   C24   107.95  30.0  1
 6VJ  Var_05    C27  C3   C2   C1    119.57  30.0  1
 6VJ  Var_06    C9   C8   C7   C27  -115.32  30.0  1
 6VJ  Var_07    C12  C13  C14  C15   107.60  30.0  1
 6VJ  Var_08    C7   C8   C9   C26    64.26  30.0  1
 6VJ  Var_09    C16  C17  S1   O5     65.75  30.0  2
 6VJ  Var_10    O15  S3   C5   C4     60.26  30.0  2
 6VJ  Var_11    O10  S2   C11  C12   -23.49  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

