# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 09:04:51 2020
#   Inital geometry file: a 189 line input string
#   Ligand name: 7-[3-[(1,5-dimethylpyrazol-3-yl)methylsulfanylmethyl]-1,5-dimethyl-pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1~{H}-indole-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1nc(CSCc2nn(C)c(C)c2c3cccc4c(CCCOc5cccc6ccccc56)c([nH]c34)C(O)=O)cc1C
#
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
 E4Q  E4Q  '7-[3-[(1,5-dimethylpyrazol-3-yl)methylsulfanylmethyl]-1,5-dimethyl-pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1~{H}-indole-2-carboxylic acid'  ligand  78  43  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_E4Q
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
 E4Q  C1   C  CR5   0   0.420  -2.9400  -3.0806  -0.7936
 E4Q  C2   C  CR15  0  -0.558  -3.8299  -2.0375  -0.9257
 E4Q  C3   C  CR5   0   0.344  -4.6848  -2.1454   0.1848
 E4Q  C7   C  CR5   0   0.285  -4.6522   2.6507  -0.0628
 E4Q  C8   C  CR5   0  -0.227  -3.3592   3.1569  -0.3177
 E4Q  C9   C  CR5   0   0.425  -3.3936   4.4494   0.1839
 E4Q  C11  C  CH3   0  -0.754  -2.3424   5.4972   0.2498
 E4Q  C12  C  CR6   0   0.021  -2.2267   2.5224  -1.0000
 E4Q  C13  C  CR16  0  -0.361  -1.6348   3.1122  -2.1055
 E4Q  C14  C  CR16  0  -0.252  -0.5051   2.5691  -2.7423
 E4Q  C15  C  CR16  0  -0.377   0.0722   1.4061  -2.2859
 E4Q  C16  C  CR56  0   0.050  -0.4988   0.7689  -1.1766
 E4Q  C19  C  CR5   0   0.080  -0.1457  -0.4102  -0.4578
 E4Q  C20  C  CH2   0  -0.555   1.0451  -1.2567  -0.7607
 E4Q  C21  C  CH2   0  -0.454   2.3212  -0.6936  -0.1296
 E4Q  C22  C  CH2   0  -0.176   3.5151  -1.5601  -0.4681
 E4Q  C24  C  CR16  0  -0.409   6.0466  -2.7599  -0.7190
 E4Q  C27  C  CR66  0   0.126   8.2738  -1.4153   0.3249
 E4Q  C30  C  CR16  0  -0.257   7.9285   1.0342   1.6415
 E4Q  C31  C  CR16  0  -0.252   9.2167   0.4837   1.4955
 E4Q  C32  C  CR16  0  -0.317   9.3822  -0.7132   0.8533
 E4Q  O1   O  O     0  -0.440  -0.4343  -2.5064   1.6773
 E4Q  O2   O  OH1   0  -0.597  -2.1578  -1.3024   2.4390
 E4Q  C18  C  CR5   0   0.154  -1.0677  -0.5202   0.5563
 E4Q  O    O  O2    0  -0.467   4.6688  -0.9721   0.1100
 E4Q  C23  C  CR6   0   0.366   5.8608  -1.5639  -0.0689
 E4Q  C28  C  CR66  0  -0.018   6.9781  -0.8572   0.4718
 E4Q  C29  C  CR16  0  -0.288   6.8336   0.3798   1.1419
 E4Q  C26  C  CR16  0  -0.346   8.4348  -2.6513  -0.3476
 E4Q  C25  C  CR16  0  -0.245   7.3440  -3.2977  -0.8523
 E4Q  N4   N  NR15  0  -0.753  -1.9523   0.5329   0.5020
 E4Q  C17  C  CR56  0   0.291  -1.6369   1.3263  -0.5518
 E4Q  N2   N  NR5   0  -0.319  -4.6339   4.6275   0.6762
 E4Q  N3   N  N     0  -0.294  -5.4040   3.5521   0.5404
 E4Q  C6   C  CH2   0  -0.654  -5.1918   1.3006  -0.3769
 E4Q  S    S  S2    0  -0.008  -5.3406   0.3733   1.1866
 E4Q  C5   C  CH2   0  -0.686  -5.8252  -1.2779   0.5799
 E4Q  N    N  N     0  -0.312  -4.3498  -3.1810   0.9333
 E4Q  N1   N  NR5   0  -0.313  -3.2928  -3.7307   0.3354
 E4Q  C4   C  CH3   0  -0.523  -2.7182  -4.9440   0.8607
 E4Q  C    C  CH3   0  -0.749  -1.8034  -3.4952  -1.6548
 E4Q  H1   H  HCR5  0   0.253  -3.8363  -1.2992  -1.7105
 E4Q  H2   H  HCH3  0   0.259  -4.8976   5.7518   2.4294
 E4Q  H3   H  HCH3  0   0.260  -4.6983   6.6926   0.9427
 E4Q  H4   H  HCH3  0   0.270  -6.2132   5.8350   1.2437
 E4Q  H5   H  HCH3  0   0.262  -2.6234   6.3885  -0.3137
 E4Q  H6   H  HCH3  0   0.262  -2.1470   5.8060   1.2779
 E4Q  H7   H  HCH3  0   0.266  -1.4107   5.1213  -0.1668
 E4Q  H8   H  HCR6  0   0.251  -2.0620   4.0288  -2.4941
 E4Q  H9   H  HCR6  0   0.251  -0.0894   3.0822  -3.5995
 E4Q  H10  H  HCR6  0   0.246   0.9485   0.9955  -2.7733
 E4Q  H11  H  HCH2  0   0.260   0.8917  -2.2791  -0.4187
 E4Q  H12  H  HCH2  0   0.242   1.1724  -1.3086  -1.8459
 E4Q  H13  H  HCH2  0   0.241   2.4915   0.3262  -0.4849
 E4Q  H14  H  HCH2  0   0.242   2.1973  -0.6437   0.9549
 E4Q  H15  H  HCH2  0   0.225   3.3684  -2.5753  -0.0808
 E4Q  H16  H  HCH2  0   0.225   3.6383  -1.6372  -1.5549
 E4Q  H17  H  HCR6  0   0.282   5.2128  -3.3078  -1.1359
 E4Q  H18  H  HCR6  0   0.257   7.8036   1.9802   2.1520
 E4Q  H19  H  HCR6  0   0.258  10.0751   1.0111   1.8910
 E4Q  H20  H  HCR6  0   0.255  10.3712  -1.1397   0.7369
 E4Q  H21  H  HOH1  0   0.485  -2.2323  -2.0207   3.0839
 E4Q  H22  H  HCR6  0   0.254   5.8522   0.8174   1.2627
 E4Q  H23  H  HCR6  0   0.250   9.4274  -3.0695  -0.4581
 E4Q  H24  H  HCR6  0   0.259   7.4625  -4.2409  -1.3697
 E4Q  H25  H  HNR5  0   0.407  -2.7995   0.5887   1.0548
 E4Q  H26  H  HCH2  0   0.297  -6.1748   1.3649  -0.8455
 E4Q  H27  H  HCH2  0   0.283  -4.5235   0.7765  -1.0593
 E4Q  H28  H  HCH2  0   0.290  -6.5299  -1.1333  -0.2410
 E4Q  H29  H  HCH2  0   0.298  -6.3750  -1.7428   1.3987
 E4Q  H30  H  HCH3  0   0.254  -3.1586  -5.8257   0.3947
 E4Q  H31  H  HCH3  0   0.255  -1.6452  -4.9554   0.6895
 E4Q  H32  H  HCH3  0   0.264  -2.8962  -4.9822   1.9315
 E4Q  H33  H  HCH3  0   0.255  -0.8738  -3.5593  -1.0890
 E4Q  H34  H  HCH3  0   0.259  -1.9746  -4.4693  -2.1163
 E4Q  H35  H  HCH3  0   0.261  -1.6569  -2.7660  -2.4480
 E4Q  C10  C  CH3   0  -0.523  -5.1349   5.7918   1.3664
 E4Q  C33  C  C     0   0.487  -1.1677  -1.5480   1.5895

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
 E4Q  C10  N2   single    1.443  0.020  1.443
 E4Q  N2   N3   aromatic  1.330  0.020  1.330
 E4Q  N2   C9   aromatic  1.346  0.020  1.346
 E4Q  N3   C7   aromatic  1.320  0.020  1.320
 E4Q  C11  C9   single    1.486  0.020  1.486
 E4Q  O1   C33  double    1.210  0.020  1.210
 E4Q  C9   C8   aromatic  1.387  0.020  1.387
 E4Q  C7   C8   aromatic  1.412  0.020  1.412
 E4Q  C7   C6   single    1.487  0.020  1.487
 E4Q  S    C6   single    1.824  0.020  1.824
 E4Q  S    C5   single    1.825  0.020  1.825
 E4Q  C8   C12  single    1.467  0.020  1.467
 E4Q  C33  O2   single    1.328  0.020  1.328
 E4Q  C33  C18  single    1.461  0.020  1.461
 E4Q  N4   C18  aromatic  1.376  0.020  1.376
 E4Q  N4   C17  aromatic  1.356  0.020  1.356
 E4Q  C5   C3   single    1.486  0.020  1.486
 E4Q  C18  C19  aromatic  1.375  0.020  1.375
 E4Q  C12  C17  aromatic  1.407  0.020  1.407
 E4Q  C12  C13  aromatic  1.386  0.020  1.386
 E4Q  C17  C16  aromatic  1.413  0.020  1.413
 E4Q  C3   N    aromatic  1.321  0.020  1.321
 E4Q  C3   C2   aromatic  1.406  0.020  1.406
 E4Q  N    N1   aromatic  1.333  0.020  1.333
 E4Q  C19  C16  aromatic  1.425  0.020  1.425
 E4Q  C19  C20  single    1.492  0.020  1.492
 E4Q  C13  C14  aromatic  1.406  0.020  1.406
 E4Q  C16  C15  aromatic  1.401  0.020  1.401
 E4Q  C2   C1   aromatic  1.377  0.020  1.377
 E4Q  C20  C21  single    1.531  0.020  1.531
 E4Q  N1   C1   aromatic  1.350  0.020  1.350
 E4Q  N1   C4   single    1.442  0.020  1.442
 E4Q  C14  C15  aromatic  1.376  0.020  1.376
 E4Q  C21  C22  single    1.514  0.020  1.514
 E4Q  C1   C    single    1.485  0.020  1.485
 E4Q  C22  O    single    1.418  0.020  1.418
 E4Q  O    C23  single    1.343  0.020  1.343
 E4Q  C23  C24  aromatic  1.374  0.020  1.374
 E4Q  C23  C28  aromatic  1.428  0.020  1.428
 E4Q  C24  C25  aromatic  1.411  0.020  1.411
 E4Q  C29  C28  aromatic  1.414  0.020  1.414
 E4Q  C29  C30  aromatic  1.370  0.020  1.370
 E4Q  C28  C27  aromatic  1.418  0.020  1.418
 E4Q  C25  C26  aromatic  1.365  0.020  1.365
 E4Q  C30  C31  aromatic  1.408  0.020  1.408
 E4Q  C27  C26  aromatic  1.416  0.020  1.416
 E4Q  C27  C32  aromatic  1.414  0.020  1.414
 E4Q  C31  C32  aromatic  1.368  0.020  1.368
 E4Q  C2   H1   single    0.930  0.020  1.080
 E4Q  C10  H2   single    0.970  0.020  1.090
 E4Q  C10  H3   single    0.970  0.020  1.090
 E4Q  C10  H4   single    0.970  0.020  1.090
 E4Q  C11  H5   single    0.970  0.020  1.090
 E4Q  C11  H6   single    0.970  0.020  1.090
 E4Q  C11  H7   single    0.970  0.020  1.090
 E4Q  C13  H8   single    0.930  0.020  1.080
 E4Q  C14  H9   single    0.930  0.020  1.080
 E4Q  C15  H10  single    0.930  0.020  1.080
 E4Q  C20  H11  single    0.970  0.020  1.090
 E4Q  C20  H12  single    0.970  0.020  1.090
 E4Q  C21  H13  single    0.970  0.020  1.090
 E4Q  C21  H14  single    0.970  0.020  1.090
 E4Q  C22  H15  single    0.970  0.020  1.090
 E4Q  C22  H16  single    0.970  0.020  1.090
 E4Q  C24  H17  single    0.930  0.020  1.080
 E4Q  C30  H18  single    0.930  0.020  1.080
 E4Q  C31  H19  single    0.930  0.020  1.080
 E4Q  C32  H20  single    0.930  0.020  1.080
 E4Q  O2   H21  single    0.850  0.020  0.980
 E4Q  C29  H22  single    0.930  0.020  1.080
 E4Q  C26  H23  single    0.930  0.020  1.080
 E4Q  C25  H24  single    0.930  0.020  1.080
 E4Q  N4   H25  single    0.860  0.020  1.020
 E4Q  C6   H26  single    0.970  0.020  1.090
 E4Q  C6   H27  single    0.970  0.020  1.090
 E4Q  C5   H28  single    0.970  0.020  1.090
 E4Q  C5   H29  single    0.970  0.020  1.090
 E4Q  C4   H30  single    0.970  0.020  1.090
 E4Q  C4   H31  single    0.970  0.020  1.090
 E4Q  C4   H32  single    0.970  0.020  1.090
 E4Q  C    H33  single    0.970  0.020  1.090
 E4Q  C    H34  single    0.970  0.020  1.090
 E4Q  C    H35  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
 E4Q  C    C1   N1   123.41  3.000
 E4Q  C    C1   C2   130.56  3.000
 E4Q  N1   C1   C2   106.03  3.000
 E4Q  H1   C2   C3   128.64  3.000
 E4Q  H1   C2   C1   126.34  3.000
 E4Q  C3   C2   C1   105.01  3.000
 E4Q  N    C3   C5   120.10  3.000
 E4Q  N    C3   C2   110.71  3.000
 E4Q  C5   C3   C2   129.19  3.000
 E4Q  C6   C7   N3   120.65  3.000
 E4Q  C6   C7   C8   128.28  3.000
 E4Q  N3   C7   C8   111.06  3.000
 E4Q  C12  C8   C9   126.21  3.000
 E4Q  C12  C8   C7   129.50  3.000
 E4Q  C9   C8   C7   104.25  3.000
 E4Q  N2   C9   C11  122.85  3.000
 E4Q  C11  C9   C8   130.97  3.000
 E4Q  N2   C9   C8   106.17  3.000
 E4Q  H7   C11  H6   107.78  3.000
 E4Q  H7   C11  H5   107.77  3.000
 E4Q  H6   C11  H5   107.54  3.000
 E4Q  H7   C11  C9   110.21  3.000
 E4Q  H6   C11  C9   111.60  3.000
 E4Q  H5   C11  C9   111.77  3.000
 E4Q  C17  C12  C13  115.91  3.000
 E4Q  C13  C12  C8   121.12  3.000
 E4Q  C17  C12  C8   122.91  3.000
 E4Q  H8   C13  C14  118.77  3.000
 E4Q  H8   C13  C12  118.54  3.000
 E4Q  C14  C13  C12  122.69  3.000
 E4Q  H9   C14  C15  120.14  3.000
 E4Q  H9   C14  C13  118.97  3.000
 E4Q  C15  C14  C13  120.88  3.000
 E4Q  H10  C15  C16  120.89  3.000
 E4Q  H10  C15  C14  120.68  3.000
 E4Q  C16  C15  C14  118.42  3.000
 E4Q  C17  C16  C19  107.63  3.000
 E4Q  C19  C16  C15  132.42  3.000
 E4Q  C17  C16  C15  119.93  3.000
 E4Q  C18  C19  C20  129.75  3.000
 E4Q  C20  C19  C16  124.38  3.000
 E4Q  C18  C19  C16  105.78  3.000
 E4Q  H12  C20  H11  106.46  3.000
 E4Q  H12  C20  C21  109.23  3.000
 E4Q  H11  C20  C21  109.47  3.000
 E4Q  H12  C20  C19  108.73  3.000
 E4Q  H11  C20  C19  110.88  3.000
 E4Q  C21  C20  C19  111.90  3.000
 E4Q  H14  C21  H13  107.31  3.000
 E4Q  H14  C21  C22  109.73  3.000
 E4Q  H13  C21  C22  109.78  3.000
 E4Q  H14  C21  C20  109.35  3.000
 E4Q  H13  C21  C20  109.81  3.000
 E4Q  C22  C21  C20  110.78  3.000
 E4Q  H16  C22  H15  107.46  3.000
 E4Q  H16  C22  O    109.99  3.000
 E4Q  H15  C22  O    110.42  3.000
 E4Q  H16  C22  C21  110.52  3.000
 E4Q  H15  C22  C21  110.21  3.000
 E4Q  O    C22  C21  108.25  3.000
 E4Q  H17  C24  C25  118.65  3.000
 E4Q  H17  C24  C23  121.29  3.000
 E4Q  C25  C24  C23  120.06  3.000
 E4Q  C26  C27  C28  119.76  3.000
 E4Q  C26  C27  C32  121.43  3.000
 E4Q  C28  C27  C32  118.81  3.000
 E4Q  H18  C30  C29  119.82  3.000
 E4Q  H18  C30  C31  119.74  3.000
 E4Q  C29  C30  C31  120.43  3.000
 E4Q  H19  C31  C32  120.12  3.000
 E4Q  H19  C31  C30  119.81  3.000
 E4Q  C32  C31  C30  120.07  3.000
 E4Q  H20  C32  C31  120.34  3.000
 E4Q  H20  C32  C27  118.68  3.000
 E4Q  C31  C32  C27  120.98  3.000
 E4Q  H21  O2   C33  110.27  3.000
 E4Q  N4   C18  C33  121.48  3.000
 E4Q  N4   C18  C19  109.92  3.000
 E4Q  C33  C18  C19  128.60  3.000
 E4Q  C23  O    C22  119.02  3.000
 E4Q  C28  C23  O    115.20  3.000
 E4Q  C28  C23  C24  120.27  3.000
 E4Q  O    C23  C24  124.53  3.000
 E4Q  C29  C28  C23  122.16  3.000
 E4Q  C29  C28  C27  119.11  3.000
 E4Q  C23  C28  C27  118.73  3.000
 E4Q  H22  C29  C28  119.97  3.000
 E4Q  H22  C29  C30  119.43  3.000
 E4Q  C28  C29  C30  120.60  3.000
 E4Q  H23  C26  C25  120.80  3.000
 E4Q  H23  C26  C27  119.32  3.000
 E4Q  C25  C26  C27  119.88  3.000
 E4Q  H24  C25  C26  120.13  3.000
 E4Q  H24  C25  C24  118.56  3.000
 E4Q  C26  C25  C24  121.30  3.000
 E4Q  H25  N4   C17  125.89  3.000
 E4Q  H25  N4   C18  123.92  3.000
 E4Q  C17  N4   C18  109.19  3.000
 E4Q  N4   C17  C16  107.47  3.000
 E4Q  C16  C17  C12  122.16  3.000
 E4Q  N4   C17  C12  130.34  3.000
 E4Q  N3   N2   C10  120.02  3.000
 E4Q  N3   N2   C9   112.91  3.000
 E4Q  C10  N2   C9   126.97  3.000
 E4Q  N2   N3   C7   105.61  3.000
 E4Q  H27  C6   H26  108.18  3.000
 E4Q  H27  C6   S    110.02  3.000
 E4Q  H26  C6   S    108.95  3.000
 E4Q  H27  C6   C7   110.27  3.000
 E4Q  H26  C6   C7   111.35  3.000
 E4Q  S    C6   C7   108.06  3.000
 E4Q  C5   S    C6   101.34  3.000
 E4Q  H29  C5   H28  107.20  3.000
 E4Q  H29  C5   S    105.67  3.000
 E4Q  H28  C5   S    107.56  3.000
 E4Q  H29  C5   C3   109.73  3.000
 E4Q  H28  C5   C3   111.89  3.000
 E4Q  S    C5   C3   114.38  3.000
 E4Q  N1   N    C3   105.68  3.000
 E4Q  C4   N1   N    119.98  3.000
 E4Q  C4   N1   C1   127.30  3.000
 E4Q  N    N1   C1   112.57  3.000
 E4Q  H32  C4   H31  108.47  3.000
 E4Q  H32  C4   H30  109.08  3.000
 E4Q  H31  C4   H30  108.85  3.000
 E4Q  H32  C4   N1   108.88  3.000
 E4Q  H31  C4   N1   110.18  3.000
 E4Q  H30  C4   N1   111.34  3.000
 E4Q  H35  C    H34  108.13  3.000
 E4Q  H35  C    H33  107.65  3.000
 E4Q  H34  C    H33  107.51  3.000
 E4Q  H35  C    C1   109.81  3.000
 E4Q  H34  C    C1   111.99  3.000
 E4Q  H33  C    C1   111.60  3.000
 E4Q  H4   C10  H3   108.77  3.000
 E4Q  H4   C10  H2   109.14  3.000
 E4Q  H3   C10  H2   108.85  3.000
 E4Q  H4   C10  N2   108.83  3.000
 E4Q  H3   C10  N2   110.04  3.000
 E4Q  H2   C10  N2   111.17  3.000
 E4Q  C18  C33  O2   111.93  3.000
 E4Q  C18  C33  O1   124.55  3.000
 E4Q  O2   C33  O1   123.51  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
 E4Q  CONST_01  N    C3   C2   C1      0.00   0.0  0
 E4Q  CONST_02  C3   N    N1   C1      0.00   0.0  0
 E4Q  CONST_03  N1   N    C3   C2      0.00   0.0  0
 E4Q  CONST_04  N    N1   C1   C2      0.00   0.0  0
 E4Q  CONST_05  N1   C1   C2   C3      0.00   0.0  0
 E4Q  CONST_06  C9   N2   N3   C7      0.00   0.0  0
 E4Q  CONST_07  N2   C9   C8   C7      0.00   0.0  0
 E4Q  CONST_10  N3   N2   C9   C8      0.00   0.0  0
 E4Q  CONST_11  N2   N3   C7   C8      0.00   0.0  0
 E4Q  CONST_12  N4   C17  C12  C8      0.00   0.0  0
 E4Q  CONST_13  C16  C17  C12  C8    180.00   0.0  0
 E4Q  CONST_14  C14  C13  C12  C8    180.00   0.0  0
 E4Q  CONST_15  N3   C7   C8   C9      0.00   0.0  0
 E4Q  CONST_18  N2   C9   C8   C12   180.00   0.0  0
 E4Q  CONST_19  N3   C7   C8   C12   180.00   0.0  0
 E4Q  CONST_20  C18  N4   C17  C12   180.00   0.0  0
 E4Q  CONST_21  C19  C16  C17  C12   180.00   0.0  0
 E4Q  CONST_22  C15  C16  C17  C12     0.00   0.0  0
 E4Q  CONST_23  C15  C14  C13  C12     0.00   0.0  0
 E4Q  CONST_24  N4   C17  C12  C13   180.00   0.0  0
 E4Q  CONST_25  C16  C17  C12  C13     0.00   0.0  0
 E4Q  CONST_26  C16  C15  C14  C13     0.00   0.0  0
 E4Q  CONST_27  C17  C12  C13  C14     0.00   0.0  0
 E4Q  CONST_28  C17  C16  C15  C14     0.00   0.0  0
 E4Q  CONST_29  C19  C16  C15  C14   180.00   0.0  0
 E4Q  CONST_30  N4   C17  C16  C15   180.00   0.0  0
 E4Q  CONST_31  C18  C19  C16  C15   180.00   0.0  0
 E4Q  CONST_32  C18  N4   C17  C16     0.00   0.0  0
 E4Q  CONST_33  N4   C18  C19  C16     0.00   0.0  0
 E4Q  CONST_34  C17  N4   C18  C19     0.00   0.0  0
 E4Q  CONST_35  N4   C17  C16  C19     0.00   0.0  0
 E4Q  CONST_36  C29  C28  C23  C24   180.00   0.0  0
 E4Q  CONST_37  C27  C28  C23  C24     0.00   0.0  0
 E4Q  CONST_38  C27  C26  C25  C24     0.00   0.0  0
 E4Q  CONST_39  C30  C29  C28  C27     0.00   0.0  0
 E4Q  CONST_40  C30  C31  C32  C27     0.00   0.0  0
 E4Q  CONST_41  C23  C28  C29  C30   180.00   0.0  0
 E4Q  CONST_42  C28  C29  C30  C31     0.00   0.0  0
 E4Q  CONST_43  C28  C27  C32  C31     0.00   0.0  0
 E4Q  CONST_44  C26  C27  C32  C31   180.00   0.0  0
 E4Q  CONST_45  C23  C28  C27  C32   180.00   0.0  0
 E4Q  CONST_46  C29  C28  C27  C32     0.00   0.0  0
 E4Q  CONST_47  C25  C26  C27  C32   180.00   0.0  0
 E4Q  CONST_48  C29  C30  C31  C32     0.00   0.0  0
 E4Q  CONST_49  C17  C16  C19  C18     0.00   0.0  0
 E4Q  CONST_50  C26  C25  C24  C23     0.00   0.0  0
 E4Q  CONST_51  C26  C27  C28  C23     0.00   0.0  0
 E4Q  CONST_52  C25  C24  C23  C28     0.00   0.0  0
 E4Q  CONST_53  C25  C26  C27  C28     0.00   0.0  0
 E4Q  CONST_54  C26  C27  C28  C29   180.00   0.0  0
 E4Q  CONST_55  C5   C3   C2   C1    180.00   0.0  0
 E4Q  CONST_56  C4   N1   C1   C2    180.00   0.0  0
 E4Q  CONST_57  C4   N1   N    C3    180.00   0.0  0
 E4Q  CONST_58  C    C1   C2   C3    180.00   0.0  0
 E4Q  CONST_59  C10  N2   N3   C7    180.00   0.0  0
 E4Q  CONST_60  C11  C9   C8   C7    180.00   0.0  0
 E4Q  CONST_61  C10  N2   C9   C8    180.00   0.0  0
 E4Q  CONST_62  C6   C7   C8   C9    180.00   0.0  0
 E4Q  CONST_63  N3   N2   C9   C11   180.00   0.0  0
 E4Q  CONST_64  C12  C8   C9   C11     0.00   0.0  0
 E4Q  CONST_65  C6   C7   C8   C12     0.00   0.0  0
 E4Q  CONST_66  C20  C19  C16  C15     0.00   0.0  0
 E4Q  CONST_67  C33  C18  C19  C16   180.00   0.0  0
 E4Q  CONST_68  N4   C18  C19  C20   180.00   0.0  0
 E4Q  CONST_69  C17  C16  C19  C20   180.00   0.0  0
 E4Q  CONST_70  O    C23  C28  C27   180.00   0.0  0
 E4Q  CONST_71  C17  N4   C18  C33   180.00   0.0  0
 E4Q  CONST_72  C25  C24  C23  O     180.00   0.0  0
 E4Q  CONST_73  C29  C28  C23  O       0.00   0.0  0
 E4Q  CONST_74  C6   C7   N3   N2    180.00   0.0  0
 E4Q  CONST_75  N1   N    C3   C5    180.00   0.0  0
 E4Q  CONST_76  C    C1   N1   N     180.00   0.0  0
 E4Q  CONST_77  H8   C13  C12  C8      0.00   0.0  0
 E4Q  CONST_78  H25  N4   C17  C12     0.00   0.0  0
 E4Q  CONST_79  H9   C14  C13  C12   180.00   0.0  0
 E4Q  CONST_80  H10  C15  C14  C13   180.00   0.0  0
 E4Q  CONST_81  H23  C26  C25  C24   180.00   0.0  0
 E4Q  CONST_82  H22  C29  C28  C27   180.00   0.0  0
 E4Q  CONST_83  H24  C25  C26  C27   180.00   0.0  0
 E4Q  CONST_84  H19  C31  C32  C27   180.00   0.0  0
 E4Q  CONST_85  H20  C32  C31  C30   180.00   0.0  0
 E4Q  CONST_86  H18  C30  C31  C32   180.00   0.0  0
 E4Q  CONST_87  H17  C24  C23  C28   180.00   0.0  0
 E4Q  CONST_88  H1   C2   C3   N     180.00   0.0  0
 E4Q  CONST_89  H21  O2   C33  C18   180.00   0.0  0
 E4Q  Var_01    S    C5   C3   C2    -71.06  30.0  2
 E4Q  Var_02    S    C6   C7   C8    107.12  30.0  2
 E4Q  Var_03    C21  C20  C19  C16    82.46  30.0  2
 E4Q  Var_04    O1   C33  C18  C19    -1.92  30.0  1
 E4Q  Var_05    C24  C23  O    C22    -3.88  30.0  2
 E4Q  Var_06    H30  C4   N1   C1    -83.57  30.0  2
 E4Q  Var_07    H33  C    C1   C2    125.07  30.0  2
 E4Q  Var_08    H5   C11  C9   C8    118.79  30.0  2
 E4Q  Var_09    H2   C10  N2   C9    -84.91  30.0  2
 E4Q  Var_10    C22  C21  C20  C19  -179.22  30.0  3
 E4Q  Var_11    H15  C22  O    C23    59.86  30.0  2
 E4Q  Var_12    O    C22  C21  C20   178.42  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
 E4Q  plan-1  C1   0.020
 E4Q  plan-1  C2   0.020
 E4Q  plan-1  C3   0.020
 E4Q  plan-1  C5   0.020
 E4Q  plan-1  N    0.020
 E4Q  plan-1  N1   0.020
 E4Q  plan-1  C4   0.020
 E4Q  plan-1  C    0.020
 E4Q  plan-1  H1   0.020
 E4Q  plan-2  C7   0.020
 E4Q  plan-2  C8   0.020
 E4Q  plan-2  C9   0.020
 E4Q  plan-2  C11  0.020
 E4Q  plan-2  C12  0.020
 E4Q  plan-2  N2   0.020
 E4Q  plan-2  N3   0.020
 E4Q  plan-2  C6   0.020
 E4Q  plan-2  C10  0.020
 E4Q  plan-3  C8   0.020
 E4Q  plan-3  C12  0.020
 E4Q  plan-3  C13  0.020
 E4Q  plan-3  C14  0.020
 E4Q  plan-3  C15  0.020
 E4Q  plan-3  C16  0.020
 E4Q  plan-3  C19  0.020
 E4Q  plan-3  C20  0.020
 E4Q  plan-3  C18  0.020
 E4Q  plan-3  N4   0.020
 E4Q  plan-3  C17  0.020
 E4Q  plan-3  H8   0.020
 E4Q  plan-3  H9   0.020
 E4Q  plan-3  H10  0.020
 E4Q  plan-3  H25  0.020
 E4Q  plan-3  C33  0.020
 E4Q  plan-4  C24  0.020
 E4Q  plan-4  C27  0.020
 E4Q  plan-4  C30  0.020
 E4Q  plan-4  C31  0.020
 E4Q  plan-4  C32  0.020
 E4Q  plan-4  O    0.020
 E4Q  plan-4  C23  0.020
 E4Q  plan-4  C28  0.020
 E4Q  plan-4  C29  0.020
 E4Q  plan-4  C26  0.020
 E4Q  plan-4  C25  0.020
 E4Q  plan-4  H17  0.020
 E4Q  plan-4  H18  0.020
 E4Q  plan-4  H19  0.020
 E4Q  plan-4  H20  0.020
 E4Q  plan-4  H22  0.020
 E4Q  plan-4  H23  0.020
 E4Q  plan-4  H24  0.020
 E4Q  plan-5  O1   0.020
 E4Q  plan-5  O2   0.020
 E4Q  plan-5  C18  0.020
 E4Q  plan-5  H21  0.020
 E4Q  plan-5  C33  0.020

