# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 31 09:04:12 2021
#   Inital geometry file: a 193 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1nc2CSCc3cc(CSc4cc(OCCCc5c6ccc(Cl)c(c6n(C)c5C(O)=O)c2c1C)c7ccccc7c4)n(C)n3
#
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
 E4W  E4W  'None                     '  ligand  80  46  .  2022-07-24  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_E4W
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
 E4W  C1   C   CR5   0   0.440  108.3953  -4.3962  72.4375
 E4W  C2   C   CR5   0  -0.256  109.2327  -3.8280  71.4986
 E4W  C3   C   CR5   0   0.349  108.4111  -2.9486  70.7664
 E4W  C7   C   CR5   0   0.326  111.7627  -0.7053  68.8476
 E4W  C8   C   CR15  0  -0.553  112.1434  -1.8858  68.1883
 E4W  C9   C   CR5   0   0.488  112.5723  -1.4721  66.9445
 E4W  C11  C   CH2   0  -0.686  113.0826  -2.2506  65.7932
 E4W  C12  C   CR6   0  -0.124  115.5554  -3.1508  66.7130
 E4W  C13  C   CR16  0  -0.343  116.0300  -4.3716  66.3208
 E4W  C14  C   CR66  0   0.139  116.6266  -5.2362  67.2688
 E4W  C15  C   CR16  0  -0.316  117.1232  -6.5054  66.8922
 E4W  C16  C   CR16  0  -0.250  117.6932  -7.3371  67.8171
 E4W  C19  C   CR66  0  -0.015  116.7290  -4.8329  68.6227
 E4W  C20  C   CR6   0   0.385  116.2261  -3.5488  68.9950
 E4W  C21  C   CR16  0  -0.361  115.6523  -2.7258  68.0585
 E4W  C22  C   CH2   0  -0.198  115.7670  -2.0656  70.8133
 E4W  C24  C   CH2   0  -0.535  115.2869  -3.2512  73.0403
 E4W  C27  C   CR16  0  -0.361  113.4101  -4.7611  70.8919
 E4W  C30  C   CR6   0   0.114  110.6592  -4.1092  71.3102
 E4W  C31  C   CR56  0   0.283  111.6728  -3.6091  72.1547
 E4W  C32  C   CR5   0   0.142  112.8819  -2.5721  73.7110
 E4W  C33  C   C     0   0.482  113.2155  -1.8496  74.9466
 E4W  C29  C   CR6   0  -0.179  111.0964  -4.9246  70.2773
 E4W  C28  C   CR16  0  -0.221  112.4409  -5.2600  70.0578
 E4W  C26  C   CR56  0   0.052  113.0353  -3.9163  71.9409
 E4W  N4   N   NR5   0  -0.586  111.5948  -2.7852  73.2429
 E4W  O2   O   O     0  -0.430  114.2759  -1.2979  75.1227
 E4W  O1   O   OH1   0  -0.590  112.2660  -1.9158  75.8706
 E4W  C25  C   CR5   0   0.059  113.7976  -3.2320  72.9272
 E4W  C23  C   CH2   0  -0.463  115.9575  -2.0781  72.3145
 E4W  O    O   O2    0  -0.469  116.3684  -3.2416  70.2912
 E4W  C18  C   CR16  0  -0.288  117.3217  -5.7103  69.5590
 E4W  C17  C   CR16  0  -0.254  117.7910  -6.9353  69.1630
 E4W  S1   S   S2    0   0.009  114.8810  -2.0631  65.4881
 E4W  N2   N   NR5   0  -0.313  112.4387  -0.1290  66.9285
 E4W  N3   N   N     0  -0.296  111.9586   0.3481  68.0723
 E4W  C6   C   CH2   0  -0.689  111.1673  -0.5600  70.2009
 E4W  S    S   S2    0  -0.013  109.3488  -0.3958  70.1901
 E4W  C5   C   CH2   0  -0.694  108.7851  -2.0465  69.6448
 E4W  N    N   N     0  -0.304  107.1747  -2.9760  71.2262
 E4W  N1   N   NR5   0  -0.319  107.1827  -3.8473  72.2348
 E4W  C4   C   CH3   0  -0.525  105.9694  -4.1456  72.9576
 E4W  C    C   CH3   0  -0.750  108.6732  -5.4008  73.4935
 E4W  H1   H   HCR5  0   0.271  112.1211  -2.8957  68.5649
 E4W  H2   H   HCH3  0   0.274  112.3683   1.7403  66.0617
 E4W  H3   H   HCH3  0   0.257  113.9121   0.8963  65.8424
 E4W  H4   H   HCH3  0   0.256  112.4884   0.4087  64.9085
 E4W  H5   H   HCH2  0   0.310  112.6085  -1.9404  64.8595
 E4W  H6   H   HCH2  0   0.312  112.8646  -3.3088  65.9265
 E4W  H7   H   HCR6  0   0.263  115.9553  -4.6866  65.2877
 E4W  H8   H   HCR6  0   0.258  117.0462  -6.8098  65.8554
 E4W  H9   H   HCR6  0   0.261  118.0698  -8.3062  67.5175
 E4W  H10  H   HCR6  0   0.285  115.2747  -1.7488  68.3242
 E4W  H11  H   HCH2  0   0.244  116.2405  -1.1758  70.3848
 E4W  H12  H   HCH2  0   0.227  114.7043  -2.0357  70.5441
 E4W  H13  H   HCH2  0   0.249  115.6667  -4.1966  72.6468
 E4W  H14  H   HCH2  0   0.257  115.5885  -3.2197  74.0871
 E4W  H15  H   HCR6  0   0.257  114.4471  -5.0229  70.7329
 E4W  H16  H   HCH3  0   0.270  110.7036  -1.1473  74.1856
 E4W  H17  H   HCH3  0   0.268  109.8101  -1.7777  72.8260
 E4W  H18  H   HCH3  0   0.255  109.8043  -2.6588  74.3614
 E4W  H19  H   HCR6  0   0.275  112.7041  -5.9092  69.2346
 E4W  H20  H   HOH1  0   0.491  112.5332  -1.4138  76.6560
 E4W  H21  H   HCH2  0   0.243  117.0274  -2.0844  72.5388
 E4W  H22  H   HCH2  0   0.247  115.5632  -1.1390  72.7054
 E4W  H23  H   HCR6  0   0.260  117.4074  -5.4174  70.5962
 E4W  H24  H   HCR6  0   0.261  118.2406  -7.5996  69.8894
 E4W  H25  H   HCH2  0   0.295  111.4594  -1.3899  70.8404
 E4W  H26  H   HCH2  0   0.302  111.5136   0.3567  70.6805
 E4W  H27  H   HCH2  0   0.301  107.9157  -1.8657  69.0124
 E4W  H28  H   HCH2  0   0.287  109.5539  -2.4860  69.0074
 E4W  H29  H   HCH3  0   0.272  105.1962  -3.4613  72.6223
 E4W  H30  H   HCH3  0   0.257  105.6423  -5.1684  72.7718
 E4W  H31  H   HCH3  0   0.257  106.1159  -4.0125  74.0283
 E4W  H32  H   HCH3  0   0.259  108.5587  -4.9794  74.4942
 E4W  H33  H   HCH3  0   0.265  108.0030  -6.2589  73.4235
 E4W  H34  H   HCH3  0   0.262  109.6945  -5.7656  73.4006
 E4W  C10  C   CH3   0  -0.527  112.8299   0.7759  65.8743
 E4W  C34  C   CH3   0  -0.548  110.4125  -2.0622  73.6826
 E4W  CL   CL  CL    0  -0.120  109.9277  -5.5916  69.1824

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
 E4W  C10  N2   single    1.443  0.020  1.443
 E4W  S1   C11  single    1.834  0.020  1.834
 E4W  S1   C12  single    1.772  0.020  1.772
 E4W  C11  C9   single    1.481  0.020  1.481
 E4W  C13  C12  single    1.367  0.020  1.367
 E4W  C13  C14  aromatic  1.415  0.020  1.415
 E4W  C15  C14  aromatic  1.414  0.020  1.414
 E4W  C15  C16  aromatic  1.368  0.020  1.368
 E4W  N2   C9   aromatic  1.350  0.020  1.350
 E4W  N2   N3   aromatic  1.329  0.020  1.329
 E4W  C12  C21  aromatic  1.414  0.020  1.414
 E4W  C9   C8   aromatic  1.379  0.020  1.379
 E4W  C14  C19  aromatic  1.416  0.020  1.416
 E4W  C16  C17  aromatic  1.408  0.020  1.408
 E4W  N3   C7   aromatic  1.322  0.020  1.322
 E4W  C8   C7   aromatic  1.405  0.020  1.405
 E4W  C21  C20  aromatic  1.372  0.020  1.372
 E4W  C19  C20  single    1.428  0.020  1.428
 E4W  C19  C18  aromatic  1.413  0.020  1.413
 E4W  C7   C6   single    1.486  0.020  1.486
 E4W  C17  C18  aromatic  1.370  0.020  1.370
 E4W  C20  O    single    1.340  0.020  1.340
 E4W  CL   C29  single    1.735  0.020  1.735
 E4W  C5   S    single    1.828  0.020  1.828
 E4W  C5   C3   single    1.487  0.020  1.487
 E4W  S    C6   single    1.826  0.020  1.826
 E4W  C28  C29  aromatic  1.403  0.020  1.403
 E4W  C28  C27  aromatic  1.373  0.020  1.373
 E4W  C29  C30  single    1.387  0.020  1.387
 E4W  O    C22  single    1.420  0.020  1.420
 E4W  C3   N    single    1.319  0.020  1.319
 E4W  C3   C2   aromatic  1.409  0.020  1.409
 E4W  C27  C26  single    1.398  0.020  1.398
 E4W  C22  C23  single    1.513  0.020  1.513
 E4W  C30  C2   aromatic  1.466  0.020  1.466
 E4W  C30  C31  aromatic  1.411  0.020  1.411
 E4W  N    N1   aromatic  1.333  0.020  1.333
 E4W  C2   C1   single    1.380  0.020  1.380
 E4W  C26  C31  aromatic  1.413  0.020  1.413
 E4W  C26  C25  aromatic  1.422  0.020  1.422
 E4W  C31  N4   aromatic  1.367  0.020  1.367
 E4W  C23  C24  single    1.534  0.020  1.534
 E4W  N1   C1   aromatic  1.346  0.020  1.346
 E4W  N1   C4   single    1.443  0.020  1.443
 E4W  C1   C    single    1.484  0.020  1.484
 E4W  C25  C24  single    1.494  0.020  1.494
 E4W  C25  C32  aromatic  1.374  0.020  1.374
 E4W  N4   C32  aromatic  1.386  0.020  1.386
 E4W  N4   C34  single    1.454  0.020  1.454
 E4W  C32  C33  single    1.470  0.020  1.470
 E4W  O2   C33  double    1.208  0.020  1.208
 E4W  C33  O1   single    1.327  0.020  1.327
 E4W  C8   H1   single    0.930  0.020  1.080
 E4W  C10  H2   single    0.970  0.020  1.090
 E4W  C10  H3   single    0.970  0.020  1.090
 E4W  C10  H4   single    0.970  0.020  1.090
 E4W  C11  H5   single    0.970  0.020  1.090
 E4W  C11  H6   single    0.970  0.020  1.090
 E4W  C13  H7   single    0.930  0.020  1.080
 E4W  C15  H8   single    0.930  0.020  1.080
 E4W  C16  H9   single    0.930  0.020  1.080
 E4W  C21  H10  single    0.930  0.020  1.080
 E4W  C22  H11  single    0.970  0.020  1.090
 E4W  C22  H12  single    0.970  0.020  1.090
 E4W  C24  H13  single    0.970  0.020  1.090
 E4W  C24  H14  single    0.970  0.020  1.090
 E4W  C27  H15  single    0.930  0.020  1.080
 E4W  C34  H16  single    0.970  0.020  1.090
 E4W  C34  H17  single    0.970  0.020  1.090
 E4W  C34  H18  single    0.970  0.020  1.090
 E4W  C28  H19  single    0.930  0.020  1.080
 E4W  O1   H20  single    0.850  0.020  0.980
 E4W  C23  H21  single    0.970  0.020  1.090
 E4W  C23  H22  single    0.970  0.020  1.090
 E4W  C18  H23  single    0.930  0.020  1.080
 E4W  C17  H24  single    0.930  0.020  1.080
 E4W  C6   H25  single    0.970  0.020  1.090
 E4W  C6   H26  single    0.970  0.020  1.090
 E4W  C5   H27  single    0.970  0.020  1.090
 E4W  C5   H28  single    0.970  0.020  1.090
 E4W  C4   H29  single    0.970  0.020  1.090
 E4W  C4   H30  single    0.970  0.020  1.090
 E4W  C4   H31  single    0.970  0.020  1.090
 E4W  C    H32  single    0.970  0.020  1.090
 E4W  C    H33  single    0.970  0.020  1.090
 E4W  C    H34  single    0.970  0.020  1.090

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
 E4W  C    C1   N1   123.49  3.000
 E4W  C    C1   C2   130.48  3.000
 E4W  N1   C1   C2   106.03  3.000
 E4W  C30  C2   C3   128.35  3.000
 E4W  C30  C2   C1   126.78  3.000
 E4W  C3   C2   C1   104.87  3.000
 E4W  N    C3   C5   120.74  3.000
 E4W  N    C3   C2   110.63  3.000
 E4W  C5   C3   C2   128.61  3.000
 E4W  C6   C7   N3   121.03  3.000
 E4W  C6   C7   C8   128.20  3.000
 E4W  N3   C7   C8   110.73  3.000
 E4W  H1   C8   C9   127.05  3.000
 E4W  H1   C8   C7   128.14  3.000
 E4W  C9   C8   C7   104.80  3.000
 E4W  N2   C9   C11  123.24  3.000
 E4W  N2   C9   C8   106.16  3.000
 E4W  C11  C9   C8   130.60  3.000
 E4W  H6   C11  H5   107.09  3.000
 E4W  H6   C11  S1   108.43  3.000
 E4W  H5   C11  S1   104.74  3.000
 E4W  H6   C11  C9   110.29  3.000
 E4W  H5   C11  C9   111.46  3.000
 E4W  S1   C11  C9   114.43  3.000
 E4W  S1   C12  C21  119.96  3.000
 E4W  C21  C12  C13  121.16  3.000
 E4W  S1   C12  C13  118.82  3.000
 E4W  H7   C13  C14  119.38  3.000
 E4W  H7   C13  C12  120.63  3.000
 E4W  C14  C13  C12  119.98  3.000
 E4W  C19  C14  C15  119.00  3.000
 E4W  C19  C14  C13  119.80  3.000
 E4W  C15  C14  C13  121.20  3.000
 E4W  H8   C15  C16  120.39  3.000
 E4W  H8   C15  C14  118.83  3.000
 E4W  C16  C15  C14  120.79  3.000
 E4W  H9   C16  C17  119.74  3.000
 E4W  H9   C16  C15  120.15  3.000
 E4W  C17  C16  C15  120.11  3.000
 E4W  C18  C19  C20  122.21  3.000
 E4W  C18  C19  C14  119.13  3.000
 E4W  C20  C19  C14  118.66  3.000
 E4W  O    C20  C21  124.55  3.000
 E4W  O    C20  C19  114.89  3.000
 E4W  C21  C20  C19  120.56  3.000
 E4W  H10  C21  C20  121.36  3.000
 E4W  H10  C21  C12  118.79  3.000
 E4W  C20  C21  C12  119.84  3.000
 E4W  H12  C22  H11  107.50  3.000
 E4W  H12  C22  O    110.04  3.000
 E4W  H11  C22  O    110.23  3.000
 E4W  H12  C22  C23  111.45  3.000
 E4W  H11  C22  C23  109.90  3.000
 E4W  O    C22  C23  107.73  3.000
 E4W  H14  C24  H13  105.95  3.000
 E4W  H14  C24  C23  108.14  3.000
 E4W  H13  C24  C23  109.85  3.000
 E4W  H14  C24  C25  110.39  3.000
 E4W  H13  C24  C25  109.30  3.000
 E4W  C23  C24  C25  112.97  3.000
 E4W  H15  C27  C26  120.92  3.000
 E4W  H15  C27  C28  119.99  3.000
 E4W  C26  C27  C28  119.10  3.000
 E4W  C29  C30  C31  115.33  3.000
 E4W  C31  C30  C2   123.65  3.000
 E4W  C29  C30  C2   121.01  3.000
 E4W  N4   C31  C26  107.85  3.000
 E4W  N4   C31  C30  130.47  3.000
 E4W  C26  C31  C30  121.67  3.000
 E4W  C25  C32  N4   110.63  3.000
 E4W  N4   C32  C33  124.77  3.000
 E4W  C25  C32  C33  124.36  3.000
 E4W  O1   C33  O2   123.33  3.000
 E4W  O1   C33  C32  113.50  3.000
 E4W  O2   C33  C32  123.11  3.000
 E4W  C28  C29  CL   117.06  3.000
 E4W  C28  C29  C30  124.00  3.000
 E4W  CL   C29  C30  118.93  3.000
 E4W  H19  C28  C29  119.74  3.000
 E4W  H19  C28  C27  120.61  3.000
 E4W  C29  C28  C27  119.65  3.000
 E4W  C25  C26  C31  107.90  3.000
 E4W  C25  C26  C27  131.87  3.000
 E4W  C31  C26  C27  120.23  3.000
 E4W  C34  N4   C32  125.21  3.000
 E4W  C34  N4   C31  125.93  3.000
 E4W  C32  N4   C31  107.97  3.000
 E4W  H20  O1   C33  109.95  3.000
 E4W  C26  C25  C32  105.63  3.000
 E4W  C32  C25  C24  128.86  3.000
 E4W  C26  C25  C24  125.51  3.000
 E4W  H22  C23  H21  106.57  3.000
 E4W  H22  C23  C24  109.32  3.000
 E4W  H21  C23  C24  109.05  3.000
 E4W  H22  C23  C22  107.63  3.000
 E4W  H21  C23  C22  109.07  3.000
 E4W  C24  C23  C22  114.88  3.000
 E4W  C22  O    C20  120.04  3.000
 E4W  H23  C18  C17  119.49  3.000
 E4W  H23  C18  C19  120.03  3.000
 E4W  C17  C18  C19  120.48  3.000
 E4W  H24  C17  C18  119.81  3.000
 E4W  H24  C17  C16  119.69  3.000
 E4W  C18  C17  C16  120.50  3.000
 E4W  C12  S1   C11  101.28  3.000
 E4W  N3   N2   C10  120.10  3.000
 E4W  N3   N2   C9   112.50  3.000
 E4W  C10  N2   C9   127.27  3.000
 E4W  N2   N3   C7   105.79  3.000
 E4W  H26  C6   H25  107.30  3.000
 E4W  H26  C6   S    104.07  3.000
 E4W  H25  C6   S    109.85  3.000
 E4W  H26  C6   C7   110.82  3.000
 E4W  H25  C6   C7   110.70  3.000
 E4W  S    C6   C7   113.74  3.000
 E4W  C5   S    C6   103.16  3.000
 E4W  H28  C5   H27  106.85  3.000
 E4W  H28  C5   S    108.71  3.000
 E4W  H27  C5   S    105.62  3.000
 E4W  H28  C5   C3   111.92  3.000
 E4W  H27  C5   C3   109.73  3.000
 E4W  S    C5   C3   113.61  3.000
 E4W  N1   N    C3   105.77  3.000
 E4W  C4   N1   N    120.60  3.000
 E4W  C4   N1   C1   126.69  3.000
 E4W  N    N1   C1   112.69  3.000
 E4W  H31  C4   H30  108.83  3.000
 E4W  H31  C4   H29  108.81  3.000
 E4W  H30  C4   H29  108.98  3.000
 E4W  H31  C4   N1   110.73  3.000
 E4W  H30  C4   N1   111.15  3.000
 E4W  H29  C4   N1   108.29  3.000
 E4W  H34  C    H33  107.90  3.000
 E4W  H34  C    H32  107.82  3.000
 E4W  H33  C    H32  107.33  3.000
 E4W  H34  C    C1   109.99  3.000
 E4W  H33  C    C1   111.82  3.000
 E4W  H32  C    C1   111.80  3.000
 E4W  H4   C10  H3   108.85  3.000
 E4W  H4   C10  H2   108.64  3.000
 E4W  H3   C10  H2   109.22  3.000
 E4W  H4   C10  N2   110.59  3.000
 E4W  H3   C10  N2   111.10  3.000
 E4W  H2   C10  N2   108.40  3.000
 E4W  H18  C34  H17  109.00  3.000
 E4W  H18  C34  H16  108.85  3.000
 E4W  H17  C34  H16  107.11  3.000
 E4W  H18  C34  N4   111.72  3.000
 E4W  H17  C34  N4   110.06  3.000
 E4W  H16  C34  N4   109.98  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
 E4W  CONST_01  N    C3   C2   C1      0.00   0.0  0
 E4W  CONST_04  C3   N    N1   C1      0.00   0.0  0
 E4W  CONST_05  N1   N    C3   C2      0.00   0.0  0
 E4W  CONST_06  C28  C29  C30  C2    180.00   0.0  0
 E4W  CONST_07  C26  C31  C30  C2    180.00   0.0  0
 E4W  CONST_08  N4   C31  C30  C2      0.00   0.0  0
 E4W  CONST_09  N    N1   C1   C2      0.00   0.0  0
 E4W  CONST_12  N1   C1   C2   C3      0.00   0.0  0
 E4W  CONST_13  C9   N2   N3   C7      0.00   0.0  0
 E4W  CONST_14  N2   C9   C8   C7      0.00   0.0  0
 E4W  CONST_15  N3   N2   C9   C8      0.00   0.0  0
 E4W  CONST_16  N2   N3   C7   C8      0.00   0.0  0
 E4W  CONST_17  N3   C7   C8   C9      0.00   0.0  0
 E4W  CONST_18  C15  C14  C13  C12   180.00   0.0  0
 E4W  CONST_19  C19  C14  C13  C12     0.00   0.0  0
 E4W  CONST_20  C19  C20  C21  C12     0.00   0.0  0
 E4W  CONST_21  C20  C21  C12  C13     0.00   0.0  0
 E4W  CONST_22  C16  C15  C14  C13   180.00   0.0  0
 E4W  CONST_23  C20  C19  C14  C13     0.00   0.0  0
 E4W  CONST_24  C18  C19  C14  C13   180.00   0.0  0
 E4W  CONST_25  C21  C12  C13  C14     0.00   0.0  0
 E4W  CONST_26  C17  C16  C15  C14     0.00   0.0  0
 E4W  CONST_27  C21  C20  C19  C14     0.00   0.0  0
 E4W  CONST_28  C17  C18  C19  C14     0.00   0.0  0
 E4W  CONST_29  C20  C19  C14  C15   180.00   0.0  0
 E4W  CONST_30  C18  C19  C14  C15     0.00   0.0  0
 E4W  CONST_31  C18  C17  C16  C15     0.00   0.0  0
 E4W  CONST_32  C19  C14  C15  C16     0.00   0.0  0
 E4W  CONST_33  C19  C18  C17  C16     0.00   0.0  0
 E4W  CONST_34  C17  C18  C19  C20   180.00   0.0  0
 E4W  CONST_35  C18  C19  C20  C21   180.00   0.0  0
 E4W  CONST_36  C30  C29  C28  C27     0.00   0.0  0
 E4W  CONST_37  C30  C31  C26  C27     0.00   0.0  0
 E4W  CONST_38  N4   C31  C26  C27   180.00   0.0  0
 E4W  CONST_39  C32  C25  C26  C27   180.00   0.0  0
 E4W  CONST_40  N    C3   C2   C30   180.00   0.0  0
 E4W  CONST_41  N1   C1   C2   C30   180.00   0.0  0
 E4W  CONST_42  C25  C26  C31  C30   180.00   0.0  0
 E4W  CONST_43  C32  N4   C31  C30   180.00   0.0  0
 E4W  CONST_44  C28  C29  C30  C31     0.00   0.0  0
 E4W  CONST_45  C28  C27  C26  C31     0.00   0.0  0
 E4W  CONST_46  C32  C25  C26  C31     0.00   0.0  0
 E4W  CONST_47  C25  C32  N4   C31     0.00   0.0  0
 E4W  CONST_48  C26  C31  N4   C32     0.00   0.0  0
 E4W  CONST_49  C26  C27  C28  C29     0.00   0.0  0
 E4W  CONST_50  C26  C31  C30  C29     0.00   0.0  0
 E4W  CONST_51  N4   C31  C30  C29   180.00   0.0  0
 E4W  CONST_52  C25  C26  C27  C28   180.00   0.0  0
 E4W  CONST_53  N4   C32  C25  C26     0.00   0.0  0
 E4W  CONST_54  C25  C26  C31  N4      0.00   0.0  0
 E4W  CONST_55  CL   C29  C30  C2      0.00   0.0  0
 E4W  CONST_56  C4   N1   C1   C2    180.00   0.0  0
 E4W  CONST_57  C4   N1   N    C3    180.00   0.0  0
 E4W  CONST_58  C    C1   C2   C3    180.00   0.0  0
 E4W  CONST_59  C10  N2   N3   C7    180.00   0.0  0
 E4W  CONST_60  C10  N2   C9   C8    180.00   0.0  0
 E4W  CONST_61  C11  C9   N2   C10     0.00   0.0  0
 E4W  CONST_62  C33  C32  C25  C24     0.00   0.0  0
 E4W  CONST_63  CL   C29  C28  C27   180.00   0.0  0
 E4W  CONST_64  C    C1   C2   C30     0.00   0.0  0
 E4W  CONST_65  C34  N4   C31  C30     0.00   0.0  0
 E4W  CONST_66  CL   C29  C30  C31   180.00   0.0  0
 E4W  CONST_67  C33  C32  N4   C31   180.00   0.0  0
 E4W  CONST_68  C26  C25  C32  C33   180.00   0.0  0
 E4W  CONST_69  C26  C31  N4   C34   180.00   0.0  0
 E4W  CONST_70  C25  C32  N4   C34   180.00   0.0  0
 E4W  CONST_71  C    C1   N1   N     180.00   0.0  0
 E4W  CONST_72  H1   C8   C9   C11     0.00   0.0  0
 E4W  CONST_73  H10  C21  C12  C13   180.00   0.0  0
 E4W  CONST_74  H8   C15  C14  C13     0.00   0.0  0
 E4W  CONST_75  H9   C16  C15  C14   180.00   0.0  0
 E4W  CONST_76  H23  C18  C19  C14   180.00   0.0  0
 E4W  CONST_77  H7   C13  C14  C15     0.00   0.0  0
 E4W  CONST_78  H24  C17  C16  C15   180.00   0.0  0
 E4W  CONST_79  H19  C28  C29  C30   180.00   0.0  0
 E4W  CONST_80  H15  C27  C26  C31   180.00   0.0  0
 E4W  CONST_81  H20  O1   C33  C32   180.00   0.0  0
 E4W  Var_01    S    C5   C3   C2    -88.31  30.0  1
 E4W  Var_02    S1   C11  C9   C8   -108.26  30.0  1
 E4W  Var_03    S    C6   C7   C8    -97.49  30.0  1
 E4W  Var_04    C13  C12  S1   C11   103.64  30.0  1
 E4W  Var_05    C23  C22  O    C20   173.24  30.0  1
 E4W  Var_06    C25  C24  C23  C22   -64.10  30.0  1
 E4W  Var_07    O    C22  C23  C24   -62.25  30.0  1
 E4W  Var_08    C23  C24  C25  C32   -85.93  30.0  1
 E4W  Var_09    O2   C33  C32  N4   -154.87  30.0  2
 E4W  Var_10    H29  C4   N1   C1    174.16  30.0  2
 E4W  Var_11    H32  C    C1   C2    113.98  30.0  2
 E4W  Var_12    H2   C10  N2   C9    166.09  30.0  2
 E4W  Var_13    H16  C34  N4   C31  -150.48  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
 E4W  plan-1  C1   0.020
 E4W  plan-1  C2   0.020
 E4W  plan-1  C3   0.020
 E4W  plan-1  C30  0.020
 E4W  plan-1  C5   0.020
 E4W  plan-1  N    0.020
 E4W  plan-1  N1   0.020
 E4W  plan-1  C4   0.020
 E4W  plan-1  C    0.020
 E4W  plan-2  C2   0.020
 E4W  plan-2  C24  0.020
 E4W  plan-2  C27  0.020
 E4W  plan-2  C30  0.020
 E4W  plan-2  C31  0.020
 E4W  plan-2  C32  0.020
 E4W  plan-2  C33  0.020
 E4W  plan-2  C29  0.020
 E4W  plan-2  C28  0.020
 E4W  plan-2  C26  0.020
 E4W  plan-2  N4   0.020
 E4W  plan-2  C25  0.020
 E4W  plan-2  H15  0.020
 E4W  plan-2  H19  0.020
 E4W  plan-2  C34  0.020
 E4W  plan-2  CL   0.020
 E4W  plan-3  C7   0.020
 E4W  plan-3  C8   0.020
 E4W  plan-3  C9   0.020
 E4W  plan-3  C11  0.020
 E4W  plan-3  N2   0.020
 E4W  plan-3  N3   0.020
 E4W  plan-3  C6   0.020
 E4W  plan-3  H1   0.020
 E4W  plan-3  C10  0.020
 E4W  plan-4  C12  0.020
 E4W  plan-4  C13  0.020
 E4W  plan-4  C14  0.020
 E4W  plan-4  C15  0.020
 E4W  plan-4  C16  0.020
 E4W  plan-4  C19  0.020
 E4W  plan-4  C20  0.020
 E4W  plan-4  C21  0.020
 E4W  plan-4  O    0.020
 E4W  plan-4  C18  0.020
 E4W  plan-4  C17  0.020
 E4W  plan-4  S1   0.020
 E4W  plan-4  H7   0.020
 E4W  plan-4  H8   0.020
 E4W  plan-4  H9   0.020
 E4W  plan-4  H10  0.020
 E4W  plan-4  H23  0.020
 E4W  plan-4  H24  0.020
 E4W  plan-5  C32  0.020
 E4W  plan-5  C33  0.020
 E4W  plan-5  O2   0.020
 E4W  plan-5  O1   0.020
 E4W  plan-5  H20  0.020

