# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 05:08:42 2020
#   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  79  46  .  2022-07-24  2022-07-26
;
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   0.434  -5.2136   0.0189   1.0300
 E4W  C2   C   CR5    0  -0.227  -4.0982   0.2327   0.2466
 E4W  C3   C   CR5    0   0.327  -3.8595   1.6183   0.3411
 E4W  C7   C   CR5    0   0.333  -0.4504   4.4884  -1.3666
 E4W  C8   C   CR15   0  -0.554   0.2548   3.2884  -1.5589
 E4W  C9   C   CR5    0   0.457   1.5685   3.6045  -1.2938
 E4W  C11  C   CH2    0  -0.656   2.7656   2.7303  -1.2933
 E4W  C12  C   C      0  -0.121   4.1504   0.8555   0.2343
 E4W  C13  C   C1     0  -0.345   5.5092   0.8268   0.3656
 E4W  C14  C   CR6    0   0.136   6.1956  -0.4099   0.2811
 E4W  C15  C   CR16   0  -0.314   7.6019  -0.4719   0.4070
 E4W  C16  C   CR16   0  -0.250   8.2613  -1.6686   0.3240
 E4W  C19  C   CR6    0  -0.020   5.4725  -1.6097   0.0670
 E4W  C20  C   C      0   0.384   4.0490  -1.5413  -0.0584
 E4W  C21  C   C1     0  -0.381   3.4090  -0.3297   0.0148
 E4W  C22  C   CH2    0  -0.172   2.0161  -2.7580  -0.3534
 E4W  C24  C   CH2    0  -0.520   0.0871  -4.3964  -0.5061
 E4W  C27  C   CR16   0  -0.402  -1.9094  -2.5526  -2.2321
 E4W  C30  C   CR6    0   0.123  -3.3423  -0.7393  -0.5549
 E4W  C31  C   CR56   0   0.278  -2.3887  -1.6327  -0.0300
 E4W  C32  C   CR5    0   0.115  -1.0373  -2.8670   1.2631
 E4W  C33  C   C      0   0.374  -0.3130  -3.3445   2.5031
 E4W  C29  C   CR6    0  -0.187  -3.5218  -0.8014  -1.9322
 E4W  C28  C   CR16   0  -0.220  -2.8260  -1.6782  -2.7712
 E4W  C26  C   CR56   0   0.060  -1.6886  -2.5473  -0.8535
 E4W  N4   N   NR5    0  -0.583  -1.9545  -1.8307   1.2534
 E4W  O2   O   O      0  -0.582  -0.1982  -4.5778   2.6097
 E4W  O1   O   OC    -1  -0.585   0.1314  -2.4733   3.2748
 E4W  C25  C   CR5    0  -0.003  -0.8482  -3.3327  -0.0126
 E4W  C23  C   CH2    0  -0.463   1.5714  -4.1944  -0.1765
 E4W  O    O   O2     0  -0.466   3.4327  -2.7184  -0.2240
 E4W  C18  C   CR16   0  -0.285   6.1755  -2.8323  -0.0121
 E4W  C17  C   CR16   0  -0.252   7.5403  -2.8589   0.1130
 E4W  S1   S   S2     0   0.014   3.2656   2.3758   0.4402
 E4W  N2   N   NR5    0  -0.316   1.5847   4.9138  -0.9649
 E4W  N3   N   N      0  -0.297   0.3732   5.4610  -1.0139
 E4W  C6   C   CH2    0  -0.689  -1.9103   4.7331  -1.5085
 E4W  S    S   S2     0   0.003  -2.9167   4.1572  -0.1017
 E4W  C5   C   CH2    0  -0.654  -2.7744   2.3657  -0.3536
 E4W  N    N   N      0  -0.314  -4.7401   2.1981   1.1286
 E4W  N1   N   NR5    0  -0.322  -5.5470   1.2188   1.5442
 E4W  C4   C   CH3    0  -0.523  -6.6804   1.5145   2.3861
 E4W  C    C   CH3    0  -0.756  -5.9750  -1.2250   1.3074
 E4W  H1   H   HCR5   0   0.264  -0.1293   2.3255  -1.8538
 E4W  H2   H   HCH3   0   0.261   3.0795   6.2337  -1.6190
 E4W  H3   H   HCH3   0   0.269   2.4677   6.5070   0.0229
 E4W  H4   H   HCH3   0   0.253   3.5461   5.1496  -0.2983
 E4W  H5   H   HCH2   0   0.310   2.5119   1.7885  -1.7768
 E4W  H6   H   HCH2   0   0.305   3.6087   3.1679  -1.8285
 E4W  H7   H   H      0   0.264   6.0702   1.7369   0.5356
 E4W  H8   H   HCR6   0   0.258   8.1521   0.4467   0.5713
 E4W  H9   H   HCR6   0   0.261   9.3386  -1.7032   0.4192
 E4W  H10  H   H      0   0.283   2.3342  -0.2512  -0.0724
 E4W  H11  H   HCH2   0   0.225   1.7228  -2.3597  -1.3323
 E4W  H12  H   HCH2   0   0.224   1.5475  -2.1328   0.4111
 E4W  H13  H   HCH2   0   0.246  -0.2132  -5.3750  -0.1273
 E4W  H14  H   HCH2   0   0.234  -0.0146  -4.4545  -1.5923
 E4W  H15  H   HCR6   0   0.249  -1.3754  -3.2376  -2.8787
 E4W  H16  H   HCH3   0   0.243  -3.4938  -1.4875   2.6479
 E4W  H17  H   HCH3   0   0.275  -1.8443  -1.4264   3.2793
 E4W  H18  H   HCH3   0   0.252  -2.4609  -0.0924   2.3119
 E4W  H19  H   HCR6   0   0.265  -3.0180  -1.6703  -3.8353
 E4W  H21  H   HCH2   0   0.240   2.1601  -4.8456  -0.8274
 E4W  H22  H   HCH2   0   0.236   1.7707  -4.5049   0.8494
 E4W  H23  H   HCR6   0   0.257   5.6365  -3.7549  -0.1767
 E4W  H24  H   HCR6   0   0.261   8.0685  -3.8011   0.0476
 E4W  H25  H   HCH2   0   0.299  -2.1047   5.8037  -1.5802
 E4W  H26  H   HCH2   0   0.288  -2.2961   4.2673  -2.4169
 E4W  H27  H   HCH2   0   0.279  -1.7977   2.0107  -0.0170
 E4W  H28  H   HCH2   0   0.268  -2.8344   2.1675  -1.4269
 E4W  H29  H   HCH3   0   0.255  -7.6050   1.5473   1.8094
 E4W  H30  H   HCH3   0   0.255  -6.7792   0.7620   3.1657
 E4W  H31  H   HCH3   0   0.270  -6.5209   2.4811   2.8544
 E4W  H32  H   HCH3   0   0.257  -6.0118  -1.4503   2.3747
 E4W  H33  H   HCH3   0   0.267  -7.0050  -1.1527   0.9542
 E4W  H34  H   HCH3   0   0.263  -5.5061  -2.0685   0.8045
 E4W  C10  C   CH3    0  -0.521   2.7354   5.7478  -0.7064
 E4W  C34  C   CH3    0  -0.555  -2.4730  -1.1725   2.4349
 E4W  CL   CL  CL     0  -0.139  -4.6803   0.2601  -2.6815

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    1.444  0.020  1.444
 E4W  S1   C11  single    1.839  0.020  1.839
 E4W  S1   C12  single    1.771  0.020  1.771
 E4W  C11  C9   single    1.482  0.020  1.482
 E4W  C13  C12  single    1.365  0.020  1.365
 E4W  C13  C14  aromatic  1.417  0.020  1.417
 E4W  C15  C14  aromatic  1.413  0.020  1.413
 E4W  C15  C16  aromatic  1.369  0.020  1.369
 E4W  N2   C9   aromatic  1.350  0.020  1.350
 E4W  N2   N3   aromatic  1.330  0.020  1.330
 E4W  C12  C21  aromatic  1.415  0.020  1.415
 E4W  C9   C8   aromatic  1.377  0.020  1.377
 E4W  C14  C19  aromatic  1.417  0.020  1.417
 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    1.431  0.020  1.431
 E4W  C19  C18  aromatic  1.412  0.020  1.412
 E4W  C7   C6   single    1.487  0.020  1.487
 E4W  C17  C18  aromatic  1.371  0.020  1.371
 E4W  C20  O    single    1.339  0.020  1.339
 E4W  CL   C29  single    1.741  0.020  1.741
 E4W  C5   S    single    1.815  0.020  1.815
 E4W  C5   C3   single    1.489  0.020  1.489
 E4W  S    C6   single    1.823  0.020  1.823
 E4W  C28  C29  aromatic  1.399  0.020  1.399
 E4W  C28  C27  aromatic  1.377  0.020  1.377
 E4W  C29  C30  single    1.390  0.020  1.390
 E4W  O    C22  single    1.423  0.020  1.423
 E4W  C3   N    single    1.316  0.020  1.316
 E4W  C3   C2   aromatic  1.409  0.020  1.409
 E4W  C27  C26  single    1.396  0.020  1.396
 E4W  C22  C23  single    1.514  0.020  1.514
 E4W  C30  C2   aromatic  1.469  0.020  1.469
 E4W  C30  C31  aromatic  1.408  0.020  1.408
 E4W  N    N1   aromatic  1.335  0.020  1.335
 E4W  C2   C1   single    1.380  0.020  1.380
 E4W  C26  C31  aromatic  1.416  0.020  1.416
 E4W  C26  C25  aromatic  1.425  0.020  1.425
 E4W  C31  N4   aromatic  1.369  0.020  1.369
 E4W  C23  C24  single    1.534  0.020  1.534
 E4W  N1   C1   aromatic  1.347  0.020  1.347
 E4W  N1   C4   single    1.443  0.020  1.443
 E4W  C1   C    single    1.485  0.020  1.485
 E4W  C25  C24  single    1.500  0.020  1.500
 E4W  C25  C32  aromatic  1.371  0.020  1.371
 E4W  N4   C32  aromatic  1.384  0.020  1.384
 E4W  N4   C34  single    1.448  0.020  1.448
 E4W  C32  C33  single    1.513  0.020  1.513
 E4W  O2   C33  deloc     1.243  0.020  1.243
 E4W  C33  O1   deloc     1.246  0.020  1.246
 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  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   123.22  3.000
 E4W  C    C1   C2   130.59  3.000
 E4W  N1   C1   C2   106.18  3.000
 E4W  C30  C2   C3   126.87  3.000
 E4W  C30  C2   C1   128.54  3.000
 E4W  C3   C2   C1   104.56  3.000
 E4W  N    C3   C5   123.06  3.000
 E4W  N    C3   C2   111.10  3.000
 E4W  C5   C3   C2   125.84  3.000
 E4W  C6   C7   N3   121.06  3.000
 E4W  C6   C7   C8   128.33  3.000
 E4W  N3   C7   C8   110.61  3.000
 E4W  H1   C8   C9   126.71  3.000
 E4W  H1   C8   C7   128.43  3.000
 E4W  C9   C8   C7   104.86  3.000
 E4W  N2   C9   C11  124.20  3.000
 E4W  N2   C9   C8   106.32  3.000
 E4W  C11  C9   C8   129.44  3.000
 E4W  H6   C11  H5   108.03  3.000
 E4W  H6   C11  S1   109.27  3.000
 E4W  H5   C11  S1   108.38  3.000
 E4W  H6   C11  C9   112.81  3.000
 E4W  H5   C11  C9   108.77  3.000
 E4W  S1   C11  C9   109.49  3.000
 E4W  S1   C12  C21  118.38  3.000
 E4W  C21  C12  C13  121.24  3.000
 E4W  S1   C12  C13  120.27  3.000
 E4W  H7   C13  C14  119.48  3.000
 E4W  H7   C13  C12  120.87  3.000
 E4W  C14  C13  C12  119.65  3.000
 E4W  C19  C14  C15  118.95  3.000
 E4W  C19  C14  C13  120.05  3.000
 E4W  C15  C14  C13  121.00  3.000
 E4W  H8   C15  C16  120.39  3.000
 E4W  H8   C15  C14  118.80  3.000
 E4W  C16  C15  C14  120.81  3.000
 E4W  H9   C16  C17  119.75  3.000
 E4W  H9   C16  C15  120.14  3.000
 E4W  C17  C16  C15  120.11  3.000
 E4W  C18  C19  C20  122.12  3.000
 E4W  C18  C19  C14  119.17  3.000
 E4W  C20  C19  C14  118.72  3.000
 E4W  O    C20  C21  124.62  3.000
 E4W  O    C20  C19  115.26  3.000
 E4W  C21  C20  C19  120.10  3.000
 E4W  H10  C21  C20  121.56  3.000
 E4W  H10  C21  C12  118.20  3.000
 E4W  C20  C21  C12  120.23  3.000
 E4W  H12  C22  H11  107.57  3.000
 E4W  H12  C22  O    110.32  3.000
 E4W  H11  C22  O    109.71  3.000
 E4W  H12  C22  C23  109.57  3.000
 E4W  H11  C22  C23  111.73  3.000
 E4W  O    C22  C23  107.95  3.000
 E4W  H14  C24  H13  105.76  3.000
 E4W  H14  C24  C23  108.11  3.000
 E4W  H13  C24  C23  108.04  3.000
 E4W  H14  C24  C25  107.87  3.000
 E4W  H13  C24  C25  110.49  3.000
 E4W  C23  C24  C25  116.06  3.000
 E4W  H15  C27  C26  120.94  3.000
 E4W  H15  C27  C28  119.75  3.000
 E4W  C26  C27  C28  119.31  3.000
 E4W  C29  C30  C31  115.36  3.000
 E4W  C31  C30  C2   124.39  3.000
 E4W  C29  C30  C2   120.23  3.000
 E4W  N4   C31  C26  107.16  3.000
 E4W  N4   C31  C30  130.98  3.000
 E4W  C26  C31  C30  121.86  3.000
 E4W  C25  C32  N4   109.83  3.000
 E4W  N4   C32  C33  124.00  3.000
 E4W  C25  C32  C33  126.09  3.000
 E4W  O1   C33  O2   127.42  3.000
 E4W  O1   C33  C32  117.24  3.000
 E4W  O2   C33  C32  115.30  3.000
 E4W  C28  C29  CL   117.07  3.000
 E4W  C28  C29  C30  123.91  3.000
 E4W  CL   C29  C30  119.02  3.000
 E4W  H19  C28  C29  119.82  3.000
 E4W  H19  C28  C27  120.55  3.000
 E4W  C29  C28  C27  119.63  3.000
 E4W  C25  C26  C31  107.72  3.000
 E4W  C25  C26  C27  132.37  3.000
 E4W  C31  C26  C27  119.91  3.000
 E4W  C34  N4   C32  124.88  3.000
 E4W  C34  N4   C31  125.83  3.000
 E4W  C32  N4   C31  108.97  3.000
 E4W  C26  C25  C32  106.29  3.000
 E4W  C32  C25  C24  129.27  3.000
 E4W  C26  C25  C24  124.36  3.000
 E4W  H22  C23  H21  107.00  3.000
 E4W  H22  C23  C24  109.97  3.000
 E4W  H21  C23  C24  108.35  3.000
 E4W  H22  C23  C22  109.05  3.000
 E4W  H21  C23  C22  109.73  3.000
 E4W  C24  C23  C22  112.59  3.000
 E4W  C22  O    C20  119.60  3.000
 E4W  H23  C18  C17  119.58  3.000
 E4W  H23  C18  C19  119.94  3.000
 E4W  C17  C18  C19  120.48  3.000
 E4W  H24  C17  C18  119.83  3.000
 E4W  H24  C17  C16  119.69  3.000
 E4W  C18  C17  C16  120.48  3.000
 E4W  C12  S1   C11  101.06  3.000
 E4W  N3   N2   C10  119.64  3.000
 E4W  N3   N2   C9   112.27  3.000
 E4W  C10  N2   C9   127.81  3.000
 E4W  N2   N3   C7   105.93  3.000
 E4W  H26  C6   H25  107.53  3.000
 E4W  H26  C6   S    108.20  3.000
 E4W  H25  C6   S    105.22  3.000
 E4W  H26  C6   C7   110.87  3.000
 E4W  H25  C6   C7   110.05  3.000
 E4W  S    C6   C7   114.61  3.000
 E4W  C5   S    C6    99.29  3.000
 E4W  H28  C5   H27  107.02  3.000
 E4W  H28  C5   S    108.12  3.000
 E4W  H27  C5   S    110.38  3.000
 E4W  H28  C5   C3   109.09  3.000
 E4W  H27  C5   C3   110.16  3.000
 E4W  S    C5   C3   111.93  3.000
 E4W  N1   N    C3   105.52  3.000
 E4W  C4   N1   N    120.41  3.000
 E4W  C4   N1   C1   126.85  3.000
 E4W  N    N1   C1   112.63  3.000
 E4W  H31  C4   H30  108.67  3.000
 E4W  H31  C4   H29  109.03  3.000
 E4W  H30  C4   H29  108.83  3.000
 E4W  H31  C4   N1   108.59  3.000
 E4W  H30  C4   N1   110.35  3.000
 E4W  H29  C4   N1   111.33  3.000
 E4W  H34  C    H33  107.97  3.000
 E4W  H34  C    H32  107.85  3.000
 E4W  H33  C    H32  107.36  3.000
 E4W  H34  C    C1   110.00  3.000
 E4W  H33  C    C1   111.60  3.000
 E4W  H32  C    C1   111.89  3.000
 E4W  H4   C10  H3   108.44  3.000
 E4W  H4   C10  H2   108.92  3.000
 E4W  H3   C10  H2   109.17  3.000
 E4W  H4   C10  N2   110.10  3.000
 E4W  H3   C10  N2   109.11  3.000
 E4W  H2   C10  N2   111.05  3.000
 E4W  H18  C34  H17  108.34  3.000
 E4W  H18  C34  H16  108.66  3.000
 E4W  H17  C34  H16  108.89  3.000
 E4W  H18  C34  N4   110.81  3.000
 E4W  H17  C34  N4   108.76  3.000
 E4W  H16  C34  N4   111.32  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  Var_01    S    C5   C3   C2    174.11  30.0  1
 E4W  Var_02    S1   C11  C9   C8   -104.70  30.0  1
 E4W  Var_03    S    C6   C7   C8     78.24  30.0  1
 E4W  Var_04    C13  C12  S1   C11   108.48  30.0  1
 E4W  Var_05    C23  C22  O    C20  -165.99  30.0  1
 E4W  Var_06    C25  C24  C23  C22   -41.63  30.0  1
 E4W  Var_07    O    C22  C23  C24  -171.27  30.0  1
 E4W  Var_08    C23  C24  C25  C32   -55.97  30.0  1
 E4W  Var_09    O2   C33  C32  N4    139.00  30.0  2
 E4W  Var_10    H29  C4   N1   C1    -75.76  30.0  2
 E4W  Var_11    H32  C    C1   C2    121.85  30.0  2
 E4W  Var_12    H2   C10  N2   C9     90.93  30.0  2
 E4W  Var_13    H16  C34  N4   C31    67.85  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

