# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun 26 01:18:28 2020
#   Inital geometry file: a 249 line input string
#   Ligand name: 7-(3-{[4-(4-acetylpiperazin-1-yl)phenoxy]methyl}-1,5-dimethyl-1H-pyrazol-4-yl)-3-{3-[(naphthalen-1-yl)oxy]propyl}-1-[(pyridin-3-yl)methyl]-1H-indole-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1nc(COc2ccc(cc2)N3CCN(CC3)C(C)=O)c(c1C)c4cccc5c(CCCOc6cccc7ccccc67)c(n(Cc8cccnc8)c45)C(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
 9EA  9EA  '7-(3-{[4-(4-acetylpiperazin-1-yl)phenoxy]methyl}-1,5-dimethyl-1H-pyrazol-4-yl)-3-{3-[(naphthalen-1-yl)oxy]propyl}-1-[(pyridin-3-yl)methyl]-1H-indole-2-carboxylic acid'  ligand  102  57  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9EA
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
 9EA  C4   C  CR16   0  -0.240  -5.4490   4.9110  -0.9127
 9EA  C5   C  CR16   0  -0.321   6.7697   1.2714  -0.5440
 9EA  C6   C  CR16   0  -0.315  -7.6154   3.6342   1.8090
 9EA  C7   C  CR16   0  -0.284  -5.1976   2.4172   2.4721
 9EA  C8   C  C1     0  -0.385   1.2068  -0.3833  -2.4259
 9EA  C10  C  C1     0  -0.351   2.6944  -2.2684  -2.6051
 9EA  C13  C  CR16   0  -0.277  -1.0378  -2.1139   0.9629
 9EA  C15  C  CR16   0  -0.306   0.0315  -3.6992  -1.0241
 9EA  C17  C  CR16   0  -0.072   7.1375   2.1520   0.4639
 9EA  C20  C  CR66   0  -0.017  -5.2580   3.2408   1.3246
 9EA  C21  C  CR5    0   0.078   1.6943  -0.1582  -1.1375
 9EA  C22  C  C      0   0.069   3.1830  -2.1024  -1.3144
 9EA  C24  C  CR6    0   0.050   5.2626   0.2474   1.0118
 9EA  C26  C  CR5    0   0.278   2.6788  -1.0096  -0.5866
 9EA  C28  C  CR6    0   0.359   0.5971  -3.7202   0.2408
 9EA  C1   C  CR16   0  -0.254  -7.5339   2.8222   2.9074
 9EA  C2   C  CR16   0  -0.259  -6.3107   2.2103   3.2433
 9EA  C3   C  C1     0  -0.245   1.7267  -1.4273  -3.1605
 9EA  C9   C  CR16   0  -0.347  -6.5599   4.7065  -0.1476
 9EA  C11  C  CR16   0  -0.179   5.8186   0.3052  -0.2624
 9EA  C12  C  CR16   0  -0.310  -1.0784  -2.9105  -1.2891
 9EA  C14  C  CR16   0  -0.403  -4.2204   4.2908  -0.6043
 9EA  C16  C  CR16   0  -0.330   0.0496  -2.9211   1.2411
 9EA  C18  C  CR16   0  -0.104   5.7050   1.1832   1.9404
 9EA  C19  C  CR66   0   0.129  -6.4859   3.8673   0.9900
 9EA  C23  C  CR5    0  -0.260   4.1314  -3.0953  -0.7908
 9EA  C25  C  CR5    0   0.044   1.4131   0.8589  -0.1736
 9EA  C27  C  CR6    0   0.343  -1.6322  -2.1013  -0.3002
 9EA  C29  C  CR6    0   0.366  -4.1228   3.4577   0.4843
 9EA  C30  C  CR5    0   0.101   2.1979   0.5943   0.9152
 9EA  C31  C  CR5    0   0.272   3.9504  -3.9875   0.2880
 9EA  C32  C  CR5    0   0.429   5.3690  -3.4323  -1.3083
 9EA  C33  C  C      0   0.379   2.2234   1.3431   2.2260
 9EA  C34  C  C      0   0.526  -6.4150   0.5002  -1.4284
 9EA  C35  C  CH2    0  -0.297  -3.9179  -1.5593   0.2760
 9EA  C36  C  CH2    0  -0.313  -3.1035  -0.9617  -1.8839
 9EA  C37  C  CH2    0  -0.309  -4.8563  -0.3706   0.2880
 9EA  C38  C  CH2    0  -0.298  -4.0474   0.2289  -1.9250
 9EA  C39  C  CH3    0  -0.764   6.1264  -2.8554  -2.4490
 9EA  C40  C  CH3    0  -0.810  -7.5195   0.4361  -0.3991
 9EA  C42  C  CH2    0  -0.525   0.4242   1.9632  -0.3713
 9EA  C44  C  CH2    0  -0.305   2.7682  -4.0950   1.1887
 9EA  C45  C  CH2    0  -0.473  -0.8725   1.8062   0.4250
 9EA  C46  C  CH2    0  -0.185  -1.8592   2.8789   0.0143
 9EA  N47  N  N      0  -0.402   6.6189   2.1126   1.6845
 9EA  N48  N  N      0  -0.302   4.9886  -4.7898   0.4211
 9EA  N49  N  NR5    0  -0.580   2.9645  -0.5422   0.6763
 9EA  N50  N  NR5    0  -0.324   5.8339  -4.4466  -0.5474
 9EA  N51  N  NT     0  -0.515  -2.7399  -1.2631  -0.5188
 9EA  N52  N  NT     0  -0.452  -5.1985   0.0285  -1.0638
 9EA  O53  O  OC    -1  -0.590   2.4922   0.6929   3.2561
 9EA  O54  O  O      0  -0.507  -6.6246   0.9582  -2.5442
 9EA  O55  O  O      0  -0.582   1.9361   2.5532   2.1673
 9EA  O56  O  O2     0  -0.501   1.6426  -4.5660   0.4558
 9EA  O57  O  O2     0  -0.472  -3.0112   2.7937   0.8405
 9EA  H1   H  HCR6   0   0.256  -5.4966   5.5591  -1.7782
 9EA  H2   H  HCR6   0   0.269   7.2232   1.3425  -1.5232
 9EA  H3   H  HCR6   0   0.253  -8.5538   4.1098   1.5493
 9EA  H4   H  HCR6   0   0.257  -4.2647   1.9449   2.7480
 9EA  H5   H  H      0   0.225   0.4396   0.2554  -2.8469
 9EA  H6   H  H      0   0.233   3.0599  -3.1083  -3.1839
 9EA  H7   H  HCR6   0   0.244  -1.4275  -1.4694   1.7409
 9EA  H8   H  HCR6   0   0.241   0.4638  -4.3032  -1.8113
 9EA  H9   H  HCR6   0   0.263   7.8806   2.9192   0.2758
 9EA  H10  H  HCR6   0   0.256  -8.4075   2.6516   3.5231
 9EA  H11  H  HCR6   0   0.256  -6.2505   1.5746   4.1170
 9EA  H12  H  H      0   0.235   1.3703  -1.6191  -4.1645
 9EA  H13  H  HCR6   0   0.247  -7.5005   5.1821  -0.3964
 9EA  H14  H  HCR6   0   0.265   5.5138  -0.3956  -1.0303
 9EA  H15  H  HCR6   0   0.249  -1.4953  -2.9293  -2.2871
 9EA  H16  H  HCR6   0   0.279  -3.3701   4.4880  -1.2424
 9EA  H17  H  HCR6   0   0.258   0.4687  -2.9112   2.2394
 9EA  H18  H  HCR6   0   0.257   5.2889   1.1761   2.9426
 9EA  H19  H  HCH2   0   0.256  -3.6310  -1.7757   1.3042
 9EA  H20  H  HCH2   0   0.213  -4.4459  -2.4462  -0.1099
 9EA  H21  H  HCH2   0   0.210  -3.5762  -1.8179  -2.3921
 9EA  H22  H  HCH2   0   0.253  -2.2071  -0.6982  -2.4479
 9EA  H23  H  HCH2   0   0.265  -5.7487  -0.6368   0.8477
 9EA  H24  H  HCH2   0   0.249  -4.3694   0.4579   0.8079
 9EA  H25  H  HCH2   0   0.242  -3.5088   1.1276  -1.6056
 9EA  H26  H  HCH2   0   0.261  -4.3819   0.3909  -2.9460
 9EA  H27  H  HCH3   0   0.261   7.1125  -2.4989  -2.1470
 9EA  H28  H  HCH3   0   0.268   6.2689  -3.5814  -3.2517
 9EA  H29  H  HCH3   0   0.261   5.5767  -2.0132  -2.8644
 9EA  H30  H  HCH3   0   0.271  -7.2993   1.0822   0.4531
 9EA  H31  H  HCH3   0   0.264  -8.4459   0.7785  -0.8532
 9EA  H32  H  HCH3   0   0.263  -7.6765  -0.5729  -0.0176
 9EA  H33  H  HCH3   0   0.256   7.8784  -4.5557  -0.0751
 9EA  H34  H  HCH3   0   0.268   7.0383  -6.1045  -0.2701
 9EA  H35  H  HCH3   0   0.259   7.4334  -5.1307  -1.6895
 9EA  H36  H  HCH2   0   0.234   0.8798   2.9192  -0.1106
 9EA  H37  H  HCH2   0   0.221   0.1775   2.0198  -1.4363
 9EA  H38  H  HCH2   0   0.292   4.5826  -1.7658   1.1452
 9EA  H39  H  HCH2   0   0.286   4.0197  -0.7346   2.4475
 9EA  H40  H  HCH2   0   0.246   2.9809  -4.8012   1.9941
 9EA  H41  H  HCH2   0   0.246   2.5543  -3.1255   1.6459
 9EA  H42  H  HCH2   0   0.267  -1.3112   0.8217   0.2462
 9EA  H43  H  HCH2   0   0.229  -0.6519   1.8862   1.4911
 9EA  H44  H  HCH2   0   0.229  -1.4167   3.8789   0.0993
 9EA  H45  H  HCH2   0   0.213  -2.1369   2.7336  -1.0361
 9EA  C43  C  CH2    0  -0.458   4.2167  -0.7701   1.3806
 9EA  C41  C  CH3    0  -0.521   7.1211  -5.0900  -0.6489

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
 9EA  C1   C6   aromatic  1.368  0.020  1.368
 9EA  C1   C2   aromatic  1.408  0.020  1.408
 9EA  C6   C19  aromatic  1.414  0.020  1.414
 9EA  C2   C7   aromatic  1.370  0.020  1.370
 9EA  C19  C9   aromatic  1.416  0.020  1.416
 9EA  C19  C20  aromatic  1.419  0.020  1.419
 9EA  C7   C20  aromatic  1.414  0.020  1.414
 9EA  C9   C4   aromatic  1.364  0.020  1.364
 9EA  C20  C29  aromatic  1.429  0.020  1.429
 9EA  C4   C14  aromatic  1.410  0.020  1.410
 9EA  C29  C14  aromatic  1.374  0.020  1.374
 9EA  C29  O57  single    1.343  0.020  1.343
 9EA  O57  C46  single    1.420  0.020  1.420
 9EA  C46  C45  single    1.514  0.020  1.514
 9EA  C45  C42  single    1.530  0.020  1.530
 9EA  C42  C25  single    1.496  0.020  1.496
 9EA  C8   C21  aromatic  1.396  0.020  1.396
 9EA  C8   C3   aromatic  1.378  0.020  1.378
 9EA  C25  C21  aromatic  1.429  0.020  1.429
 9EA  C25  C30  aromatic  1.368  0.020  1.368
 9EA  O55  C33  deloc     1.245  0.020  1.245
 9EA  C21  C26  aromatic  1.413  0.020  1.413
 9EA  C3   C10  aromatic  1.397  0.020  1.397
 9EA  C33  C30  single    1.510  0.020  1.510
 9EA  C33  O53  deloc     1.247  0.020  1.247
 9EA  C30  N49  aromatic  1.391  0.020  1.391
 9EA  C26  N49  aromatic  1.377  0.020  1.377
 9EA  C26  C22  aromatic  1.406  0.020  1.406
 9EA  C10  C22  aromatic  1.390  0.020  1.390
 9EA  N49  C43  single    1.455  0.020  1.455
 9EA  C22  C23  single    1.470  0.020  1.470
 9EA  C11  C5   aromatic  1.385  0.020  1.385
 9EA  C11  C24  aromatic  1.391  0.020  1.391
 9EA  C5   C17  aromatic  1.388  0.020  1.388
 9EA  C43  C24  single    1.505  0.020  1.505
 9EA  O54  C34  double    1.224  0.020  1.224
 9EA  C24  C18  aromatic  1.391  0.020  1.391
 9EA  C34  C40  single    1.511  0.020  1.511
 9EA  C34  N52  single    1.355  0.020  1.355
 9EA  C36  C38  single    1.520  0.020  1.520
 9EA  C36  N51  single    1.445  0.020  1.445
 9EA  C38  N52  single    1.451  0.020  1.451
 9EA  C23  C32  aromatic  1.383  0.020  1.383
 9EA  C23  C31  aromatic  1.412  0.020  1.412
 9EA  N52  C37  single    1.450  0.020  1.450
 9EA  C17  N47  aromatic  1.327  0.020  1.327
 9EA  C13  C16  aromatic  1.383  0.020  1.383
 9EA  C13  C27  aromatic  1.396  0.020  1.396
 9EA  C16  C28  aromatic  1.392  0.020  1.392
 9EA  C39  C32  single    1.486  0.020  1.486
 9EA  C44  C31  single    1.490  0.020  1.490
 9EA  C44  O56  single    1.423  0.020  1.423
 9EA  C32  N50  aromatic  1.351  0.020  1.351
 9EA  C18  N47  aromatic  1.328  0.020  1.328
 9EA  N51  C35  single    1.452  0.020  1.452
 9EA  N51  C27  single    1.406  0.020  1.406
 9EA  C31  N48  aromatic  1.319  0.020  1.319
 9EA  C35  C37  single    1.515  0.020  1.515
 9EA  C27  C12  aromatic  1.393  0.020  1.393
 9EA  C28  O56  single    1.362  0.020  1.362
 9EA  C28  C15  aromatic  1.386  0.020  1.386
 9EA  C12  C15  aromatic  1.387  0.020  1.387
 9EA  N50  N48  aromatic  1.330  0.020  1.330
 9EA  N50  C41  single    1.443  0.020  1.443
 9EA  C4   H1   single    0.930  0.020  1.080
 9EA  C5   H2   single    0.930  0.020  1.080
 9EA  C6   H3   single    0.930  0.020  1.080
 9EA  C7   H4   single    0.930  0.020  1.080
 9EA  C8   H5   single    0.930  0.020  1.080
 9EA  C10  H6   single    0.930  0.020  1.080
 9EA  C13  H7   single    0.930  0.020  1.080
 9EA  C15  H8   single    0.930  0.020  1.080
 9EA  C17  H9   single    0.930  0.020  1.080
 9EA  C1   H10  single    0.930  0.020  1.080
 9EA  C2   H11  single    0.930  0.020  1.080
 9EA  C3   H12  single    0.930  0.020  1.080
 9EA  C9   H13  single    0.930  0.020  1.080
 9EA  C11  H14  single    0.930  0.020  1.080
 9EA  C12  H15  single    0.930  0.020  1.080
 9EA  C14  H16  single    0.930  0.020  1.080
 9EA  C16  H17  single    0.930  0.020  1.080
 9EA  C18  H18  single    0.930  0.020  1.080
 9EA  C35  H19  single    0.970  0.020  1.090
 9EA  C35  H20  single    0.970  0.020  1.090
 9EA  C36  H21  single    0.970  0.020  1.090
 9EA  C36  H22  single    0.970  0.020  1.090
 9EA  C37  H23  single    0.970  0.020  1.090
 9EA  C37  H24  single    0.970  0.020  1.090
 9EA  C38  H25  single    0.970  0.020  1.090
 9EA  C38  H26  single    0.970  0.020  1.090
 9EA  C39  H27  single    0.970  0.020  1.090
 9EA  C39  H28  single    0.970  0.020  1.090
 9EA  C39  H29  single    0.970  0.020  1.090
 9EA  C40  H30  single    0.970  0.020  1.090
 9EA  C40  H31  single    0.970  0.020  1.090
 9EA  C40  H32  single    0.970  0.020  1.090
 9EA  C41  H33  single    0.970  0.020  1.090
 9EA  C41  H34  single    0.970  0.020  1.090
 9EA  C41  H35  single    0.970  0.020  1.090
 9EA  C42  H36  single    0.970  0.020  1.090
 9EA  C42  H37  single    0.970  0.020  1.090
 9EA  C43  H38  single    0.970  0.020  1.090
 9EA  C43  H39  single    0.970  0.020  1.090
 9EA  C44  H40  single    0.970  0.020  1.090
 9EA  C44  H41  single    0.970  0.020  1.090
 9EA  C45  H42  single    0.970  0.020  1.090
 9EA  C45  H43  single    0.970  0.020  1.090
 9EA  C46  H44  single    0.970  0.020  1.090
 9EA  C46  H45  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
 9EA  H1   C4   C14  118.46  3.000
 9EA  H1   C4   C9   120.16  3.000
 9EA  C14  C4   C9   121.39  3.000
 9EA  H2   C5   C11  121.20  3.000
 9EA  H2   C5   C17  120.31  3.000
 9EA  C11  C5   C17  118.49  3.000
 9EA  H3   C6   C19  118.71  3.000
 9EA  H3   C6   C1   120.29  3.000
 9EA  C19  C6   C1   120.99  3.000
 9EA  H4   C7   C2   119.44  3.000
 9EA  H4   C7   C20  119.89  3.000
 9EA  C2   C7   C20  120.68  3.000
 9EA  H5   C8   C3   120.43  3.000
 9EA  H5   C8   C21  120.73  3.000
 9EA  C3   C8   C21  118.84  3.000
 9EA  H6   C10  C3   119.20  3.000
 9EA  H6   C10  C22  118.03  3.000
 9EA  C3   C10  C22  122.73  3.000
 9EA  H7   C13  C27  119.44  3.000
 9EA  H7   C13  C16  119.08  3.000
 9EA  C27  C13  C16  121.48  3.000
 9EA  H8   C15  C12  119.86  3.000
 9EA  H8   C15  C28  119.50  3.000
 9EA  C12  C15  C28  120.64  3.000
 9EA  H9   C17  N47  116.64  3.000
 9EA  H9   C17  C5   120.30  3.000
 9EA  N47  C17  C5   123.06  3.000
 9EA  C29  C20  C19  118.82  3.000
 9EA  C29  C20  C7   122.13  3.000
 9EA  C19  C20  C7   119.06  3.000
 9EA  C25  C21  C26  107.62  3.000
 9EA  C26  C21  C8   120.40  3.000
 9EA  C25  C21  C8   131.96  3.000
 9EA  C23  C22  C26  124.89  3.000
 9EA  C23  C22  C10  118.49  3.000
 9EA  C26  C22  C10  116.57  3.000
 9EA  C43  C24  C18  120.82  3.000
 9EA  C18  C24  C11  117.16  3.000
 9EA  C43  C24  C11  122.02  3.000
 9EA  N49  C26  C22  131.61  3.000
 9EA  C22  C26  C21  121.07  3.000
 9EA  N49  C26  C21  107.32  3.000
 9EA  O56  C28  C16  123.02  3.000
 9EA  O56  C28  C15  117.83  3.000
 9EA  C16  C28  C15  119.11  3.000
 9EA  H10  C1   C2   119.80  3.000
 9EA  H10  C1   C6   120.13  3.000
 9EA  C2   C1   C6   120.07  3.000
 9EA  H11  C2   C1   119.74  3.000
 9EA  H11  C2   C7   119.87  3.000
 9EA  C1   C2   C7   120.39  3.000
 9EA  H12  C3   C10  119.35  3.000
 9EA  H12  C3   C8   120.28  3.000
 9EA  C10  C3   C8   120.35  3.000
 9EA  H13  C9   C19  119.37  3.000
 9EA  H13  C9   C4   120.83  3.000
 9EA  C19  C9   C4   119.80  3.000
 9EA  H14  C11  C24  120.65  3.000
 9EA  H14  C11  C5   120.03  3.000
 9EA  C24  C11  C5   119.32  3.000
 9EA  H15  C12  C27  120.80  3.000
 9EA  H15  C12  C15  118.34  3.000
 9EA  C27  C12  C15  120.86  3.000
 9EA  H16  C14  C29  121.48  3.000
 9EA  H16  C14  C4   118.41  3.000
 9EA  C29  C14  C4   120.11  3.000
 9EA  H17  C16  C28  121.02  3.000
 9EA  H17  C16  C13  118.98  3.000
 9EA  C28  C16  C13  119.99  3.000
 9EA  H18  C18  N47  116.50  3.000
 9EA  H18  C18  C24  119.36  3.000
 9EA  N47  C18  C24  124.13  3.000
 9EA  C9   C19  C20  119.78  3.000
 9EA  C20  C19  C6   118.81  3.000
 9EA  C9   C19  C6   121.41  3.000
 9EA  C32  C23  C31  104.28  3.000
 9EA  C31  C23  C22  128.07  3.000
 9EA  C32  C23  C22  127.50  3.000
 9EA  C42  C25  C30  128.86  3.000
 9EA  C30  C25  C21  106.64  3.000
 9EA  C42  C25  C21  124.50  3.000
 9EA  N51  C27  C12  123.31  3.000
 9EA  C12  C27  C13  117.90  3.000
 9EA  N51  C27  C13  118.78  3.000
 9EA  O57  C29  C14  124.65  3.000
 9EA  O57  C29  C20  115.25  3.000
 9EA  C14  C29  C20  120.10  3.000
 9EA  N49  C30  C33  123.01  3.000
 9EA  N49  C30  C25  109.72  3.000
 9EA  C33  C30  C25  127.21  3.000
 9EA  N48  C31  C44  121.31  3.000
 9EA  N48  C31  C23  111.14  3.000
 9EA  C44  C31  C23  127.54  3.000
 9EA  N50  C32  C39  123.28  3.000
 9EA  N50  C32  C23  106.27  3.000
 9EA  C39  C32  C23  130.45  3.000
 9EA  O55  C33  O53  126.53  3.000
 9EA  O53  C33  C30  117.51  3.000
 9EA  O55  C33  C30  115.93  3.000
 9EA  O54  C34  N52  121.96  3.000
 9EA  N52  C34  C40  117.27  3.000
 9EA  O54  C34  C40  120.77  3.000
 9EA  H20  C35  H19  107.27  3.000
 9EA  H20  C35  N51  111.18  3.000
 9EA  H19  C35  N51  110.10  3.000
 9EA  H20  C35  C37  109.73  3.000
 9EA  H19  C35  C37  108.16  3.000
 9EA  N51  C35  C37  110.31  3.000
 9EA  H22  C36  H21  107.55  3.000
 9EA  H22  C36  N51  109.39  3.000
 9EA  H21  C36  N51  112.43  3.000
 9EA  H22  C36  C38  107.88  3.000
 9EA  H21  C36  C38  109.25  3.000
 9EA  N51  C36  C38  110.20  3.000
 9EA  H24  C37  H23  107.86  3.000
 9EA  H24  C37  N52  109.87  3.000
 9EA  H23  C37  N52  110.72  3.000
 9EA  H24  C37  C35  108.83  3.000
 9EA  H23  C37  C35  108.71  3.000
 9EA  N52  C37  C35  110.78  3.000
 9EA  H26  C38  H25  107.64  3.000
 9EA  H26  C38  N52  109.51  3.000
 9EA  H25  C38  N52  109.29  3.000
 9EA  H26  C38  C36  109.47  3.000
 9EA  H25  C38  C36  109.24  3.000
 9EA  N52  C38  C36  111.62  3.000
 9EA  H29  C39  H28  107.46  3.000
 9EA  H29  C39  H27  108.02  3.000
 9EA  H28  C39  H27  107.63  3.000
 9EA  H29  C39  C32  109.64  3.000
 9EA  H28  C39  C32  111.89  3.000
 9EA  H27  C39  C32  112.02  3.000
 9EA  H32  C40  H31  108.36  3.000
 9EA  H32  C40  H30  107.68  3.000
 9EA  H31  C40  H30  108.15  3.000
 9EA  H32  C40  C34  112.52  3.000
 9EA  H31  C40  C34  108.96  3.000
 9EA  H30  C40  C34  111.05  3.000
 9EA  H37  C42  H36  106.34  3.000
 9EA  H37  C42  C45  108.71  3.000
 9EA  H36  C42  C45  108.64  3.000
 9EA  H37  C42  C25  108.41  3.000
 9EA  H36  C42  C25  109.84  3.000
 9EA  C45  C42  C25  114.58  3.000
 9EA  H41  C44  H40  107.65  3.000
 9EA  H41  C44  O56  110.74  3.000
 9EA  H40  C44  O56  108.65  3.000
 9EA  H41  C44  C31  110.13  3.000
 9EA  H40  C44  C31  109.75  3.000
 9EA  O56  C44  C31  109.88  3.000
 9EA  H43  C45  H42  107.88  3.000
 9EA  H43  C45  C46  110.16  3.000
 9EA  H42  C45  C46  109.41  3.000
 9EA  H43  C45  C42  109.24  3.000
 9EA  H42  C45  C42  110.34  3.000
 9EA  C46  C45  C42  109.78  3.000
 9EA  H45  C46  H44  107.30  3.000
 9EA  H45  C46  O57  110.12  3.000
 9EA  H44  C46  O57  109.68  3.000
 9EA  H45  C46  C45  109.33  3.000
 9EA  H44  C46  C45  111.23  3.000
 9EA  O57  C46  C45  109.17  3.000
 9EA  C18  N47  C17  117.83  3.000
 9EA  N50  N48  C31  105.65  3.000
 9EA  C43  N49  C30  121.27  3.000
 9EA  C43  N49  C26  124.73  3.000
 9EA  C30  N49  C26  108.69  3.000
 9EA  N48  N50  C41  120.20  3.000
 9EA  C41  N50  C32  127.04  3.000
 9EA  N48  N50  C32  112.65  3.000
 9EA  C36  N51  C35  110.84  3.000
 9EA  C35  N51  C27  115.63  3.000
 9EA  C36  N51  C27  118.01  3.000
 9EA  C38  N52  C37  113.82  3.000
 9EA  C37  N52  C34  123.95  3.000
 9EA  C38  N52  C34  120.29  3.000
 9EA  C44  O56  C28  118.87  3.000
 9EA  C46  O57  C29  119.18  3.000
 9EA  H39  C43  H38  107.70  3.000
 9EA  H39  C43  N49  108.33  3.000
 9EA  H38  C43  N49  109.18  3.000
 9EA  H39  C43  C24  110.17  3.000
 9EA  H38  C43  C24  109.42  3.000
 9EA  N49  C43  C24  111.94  3.000
 9EA  H35  C41  H34  108.71  3.000
 9EA  H35  C41  H33  108.83  3.000
 9EA  H34  C41  H33  109.10  3.000
 9EA  H35  C41  N50  109.90  3.000
 9EA  H34  C41  N50  108.90  3.000
 9EA  H33  C41  N50  111.36  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
 9EA  CONST_01   C6   C19  C9   C4    180.00   0.0  0
 9EA  CONST_02   C20  C19  C9   C4      0.00   0.0  0
 9EA  CONST_03   C20  C29  C14  C4      0.00   0.0  0
 9EA  CONST_04   C18  C24  C11  C5      0.00   0.0  0
 9EA  CONST_05   C18  N47  C17  C5      0.00   0.0  0
 9EA  CONST_06   C7   C2   C1   C6      0.00   0.0  0
 9EA  CONST_07   C7   C20  C19  C6      0.00   0.0  0
 9EA  CONST_08   C29  C20  C19  C6    180.00   0.0  0
 9EA  CONST_09   C9   C19  C20  C7    180.00   0.0  0
 9EA  CONST_10   C14  C29  C20  C7    180.00   0.0  0
 9EA  CONST_11   C30  C25  C21  C8    180.00   0.0  0
 9EA  CONST_12   N49  C26  C21  C8    180.00   0.0  0
 9EA  CONST_13   C22  C26  C21  C8      0.00   0.0  0
 9EA  CONST_14   C22  C10  C3   C8      0.00   0.0  0
 9EA  CONST_15   C21  C8   C3   C10     0.00   0.0  0
 9EA  CONST_16   C21  C26  C22  C10     0.00   0.0  0
 9EA  CONST_17   N49  C26  C22  C10   180.00   0.0  0
 9EA  CONST_20   C15  C28  C16  C13     0.00   0.0  0
 9EA  CONST_21   C15  C12  C27  C13     0.00   0.0  0
 9EA  CONST_22   C24  C11  C5   C17     0.00   0.0  0
 9EA  CONST_23   C24  C18  N47  C17     0.00   0.0  0
 9EA  CONST_24   C1   C6   C19  C20     0.00   0.0  0
 9EA  CONST_25   C1   C2   C7   C20     0.00   0.0  0
 9EA  CONST_26   N49  C30  C25  C21     0.00   0.0  0
 9EA  CONST_27   C30  N49  C26  C21     0.00   0.0  0
 9EA  CONST_28   C23  C22  C26  C21   180.00   0.0  0
 9EA  CONST_29   C25  C21  C26  C22   180.00   0.0  0
 9EA  CONST_30   C30  N49  C26  C22   180.00   0.0  0
 9EA  CONST_31   N50  C32  C23  C22   180.00   0.0  0
 9EA  CONST_32   N48  C31  C23  C22   180.00   0.0  0
 9EA  CONST_33   C3   C8   C21  C26     0.00   0.0  0
 9EA  CONST_34   C30  C25  C21  C26     0.00   0.0  0
 9EA  CONST_35   C25  C30  N49  C26     0.00   0.0  0
 9EA  CONST_36   C3   C10  C22  C26     0.00   0.0  0
 9EA  CONST_39   C27  C13  C16  C28     0.00   0.0  0
 9EA  CONST_40   C27  C12  C15  C28     0.00   0.0  0
 9EA  CONST_41   C9   C19  C6   C1    180.00   0.0  0
 9EA  CONST_42   C19  C6   C1   C2      0.00   0.0  0
 9EA  CONST_43   C19  C20  C7   C2      0.00   0.0  0
 9EA  CONST_44   C29  C20  C7   C2    180.00   0.0  0
 9EA  CONST_45   C25  C21  C8   C3    180.00   0.0  0
 9EA  CONST_46   C23  C22  C10  C3    180.00   0.0  0
 9EA  CONST_47   C29  C20  C19  C9      0.00   0.0  0
 9EA  CONST_48   C29  C14  C4   C9      0.00   0.0  0
 9EA  CONST_49   N47  C17  C5   C11     0.00   0.0  0
 9EA  CONST_50   N47  C18  C24  C11     0.00   0.0  0
 9EA  CONST_51   C16  C13  C27  C12     0.00   0.0  0
 9EA  CONST_52   C16  C28  C15  C12     0.00   0.0  0
 9EA  CONST_53   C19  C9   C4   C14     0.00   0.0  0
 9EA  CONST_54   C19  C20  C29  C14     0.00   0.0  0
 9EA  CONST_55   N49  C26  C22  C23     0.00   0.0  0
 9EA  CONST_56   N48  N50  C32  C23     0.00   0.0  0
 9EA  CONST_57   N50  N48  C31  C23     0.00   0.0  0
 9EA  CONST_58   N49  C26  C21  C25     0.00   0.0  0
 9EA  CONST_59   N50  C32  C23  C31     0.00   0.0  0
 9EA  CONST_60   C32  N50  N48  C31     0.00   0.0  0
 9EA  CONST_61   N48  C31  C23  C32     0.00   0.0  0
 9EA  CONST_62   N51  C27  C12  C15   180.00   0.0  0
 9EA  CONST_63   N51  C27  C13  C16   180.00   0.0  0
 9EA  CONST_64   O57  C29  C14  C4    180.00   0.0  0
 9EA  CONST_65   C43  C24  C11  C5    180.00   0.0  0
 9EA  CONST_66   O57  C29  C20  C7      0.00   0.0  0
 9EA  CONST_67   C42  C25  C21  C8      0.00   0.0  0
 9EA  CONST_68   O56  C28  C16  C13   180.00   0.0  0
 9EA  CONST_69   C33  C30  C25  C21   180.00   0.0  0
 9EA  CONST_72   C39  C32  C23  C22     0.00   0.0  0
 9EA  CONST_73   C44  C31  C23  C22     0.00   0.0  0
 9EA  CONST_74   C42  C25  C21  C26   180.00   0.0  0
 9EA  CONST_75   C33  C30  N49  C26   180.00   0.0  0
 9EA  CONST_76   O56  C28  C15  C12   180.00   0.0  0
 9EA  CONST_77   O57  C29  C20  C19   180.00   0.0  0
 9EA  CONST_78   C41  N50  C32  C23   180.00   0.0  0
 9EA  CONST_80   C39  C32  C23  C31   180.00   0.0  0
 9EA  CONST_81   C41  N50  N48  C31   180.00   0.0  0
 9EA  CONST_82   C44  C31  C23  C32   180.00   0.0  0
 9EA  CONST_83   N48  N50  C32  C39   180.00   0.0  0
 9EA  CONST_84   N49  C30  C25  C42   180.00   0.0  0
 9EA  CONST_85   N47  C18  C24  C43   180.00   0.0  0
 9EA  CONST_86   N50  N48  C31  C44   180.00   0.0  0
 9EA  CONST_87   H11  C2   C1   C6    180.00   0.0  0
 9EA  CONST_88   H13  C9   C19  C6      0.00   0.0  0
 9EA  CONST_89   H10  C1   C2   C7    180.00   0.0  0
 9EA  CONST_90   H6   C10  C3   C8    180.00   0.0  0
 9EA  CONST_91   H5   C8   C3   C10   180.00   0.0  0
 9EA  CONST_92   H15  C12  C27  C13   180.00   0.0  0
 9EA  CONST_93   H17  C16  C28  C15   180.00   0.0  0
 9EA  CONST_94   H14  C11  C5   C17   180.00   0.0  0
 9EA  CONST_95   H18  C18  N47  C17   180.00   0.0  0
 9EA  CONST_96   H3   C6   C19  C20   180.00   0.0  0
 9EA  CONST_97   H16  C14  C29  C20   180.00   0.0  0
 9EA  CONST_98   H12  C3   C8   C21   180.00   0.0  0
 9EA  CONST_99   H2   C5   C11  C24   180.00   0.0  0
 9EA  CONST_100  H7   C13  C16  C28   180.00   0.0  0
 9EA  CONST_101  H4   C7   C2   C1    180.00   0.0  0
 9EA  CONST_102  H9   C17  C5   C11   180.00   0.0  0
 9EA  CONST_103  H8   C15  C28  C16   180.00   0.0  0
 9EA  CONST_104  H1   C4   C9   C19   180.00   0.0  0
 9EA  CONST_105  O54  C34  N52  C37   180.00   0.0  0
 9EA  CONST_106  C40  C34  N52  C37     0.00   0.0  0
 9EA  CONST_107  O54  C34  N52  C38     0.00   0.0  0
 9EA  CONST_108  C40  C34  N52  C38   180.00   0.0  0
 9EA  Var_01     C36  N51  C27  C13   162.50  30.0  1
 9EA  Var_02     C38  C36  N51  C27  -164.43  30.0  1
 9EA  Var_03     C37  C35  N51  C27   162.09  30.0  1
 9EA  Var_04     C38  N52  C37  C35   -51.62  30.0  1
 9EA  Var_05     C37  N52  C38  C36    50.94  30.0  1
 9EA  Var_06     N52  C38  C36  N51   -53.66  30.0  1
 9EA  Var_07     N52  C37  C35  N51    55.38  30.0  1
 9EA  Var_08     C30  N49  C43  C24   -66.10  30.0  2
 9EA  Var_09     N49  C43  C24  C11   -67.26  30.0  2
 9EA  Var_10     C45  C42  C25  C21   106.21  30.0  2
 9EA  Var_11     C31  C44  O56  C28  -111.71  30.0  2
 9EA  Var_12     O56  C44  C31  C23    67.10  30.0  2
 9EA  Var_13     O55  C33  C30  C25   -29.69  30.0  2
 9EA  Var_14     H27  C39  C32  C23   122.80  30.0  2
 9EA  Var_15     H33  C41  N50  C32    86.00  30.0  2
 9EA  Var_16     C46  C45  C42  C25  -172.85  30.0  1
 9EA  Var_17     C45  C46  O57  C29  -166.38  30.0  3
 9EA  Var_18     H30  C40  C34  N52    65.07  30.0  3
 9EA  Var_19     O57  C46  C45  C42  -175.00  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
 9EA  plan-1  C22  0.020
 9EA  plan-1  C23  0.020
 9EA  plan-1  C31  0.020
 9EA  plan-1  C32  0.020
 9EA  plan-1  C39  0.020
 9EA  plan-1  C44  0.020
 9EA  plan-1  N48  0.020
 9EA  plan-1  N50  0.020
 9EA  plan-1  C41  0.020
 9EA  plan-2  C13  0.020
 9EA  plan-2  C15  0.020
 9EA  plan-2  C28  0.020
 9EA  plan-2  C12  0.020
 9EA  plan-2  C16  0.020
 9EA  plan-2  C27  0.020
 9EA  plan-2  N51  0.020
 9EA  plan-2  O56  0.020
 9EA  plan-2  H7   0.020
 9EA  plan-2  H8   0.020
 9EA  plan-2  H15  0.020
 9EA  plan-2  H17  0.020
 9EA  plan-3  C5   0.020
 9EA  plan-3  C17  0.020
 9EA  plan-3  C24  0.020
 9EA  plan-3  C11  0.020
 9EA  plan-3  C18  0.020
 9EA  plan-3  N47  0.020
 9EA  plan-3  H2   0.020
 9EA  plan-3  H9   0.020
 9EA  plan-3  H14  0.020
 9EA  plan-3  H18  0.020
 9EA  plan-3  C43  0.020
 9EA  plan-4  C8   0.020
 9EA  plan-4  C10  0.020
 9EA  plan-4  C21  0.020
 9EA  plan-4  C22  0.020
 9EA  plan-4  C26  0.020
 9EA  plan-4  C3   0.020
 9EA  plan-4  C23  0.020
 9EA  plan-4  C25  0.020
 9EA  plan-4  C30  0.020
 9EA  plan-4  C33  0.020
 9EA  plan-4  C42  0.020
 9EA  plan-4  N49  0.020
 9EA  plan-4  H5   0.020
 9EA  plan-4  H6   0.020
 9EA  plan-4  H12  0.020
 9EA  plan-4  C43  0.020
 9EA  plan-5  C4   0.020
 9EA  plan-5  C6   0.020
 9EA  plan-5  C7   0.020
 9EA  plan-5  C20  0.020
 9EA  plan-5  C1   0.020
 9EA  plan-5  C2   0.020
 9EA  plan-5  C9   0.020
 9EA  plan-5  C14  0.020
 9EA  plan-5  C19  0.020
 9EA  plan-5  C29  0.020
 9EA  plan-5  O57  0.020
 9EA  plan-5  H1   0.020
 9EA  plan-5  H3   0.020
 9EA  plan-5  H4   0.020
 9EA  plan-5  H10  0.020
 9EA  plan-5  H11  0.020
 9EA  plan-5  H13  0.020
 9EA  plan-5  H16  0.020
 9EA  plan-6  C34  0.020
 9EA  plan-6  C37  0.020
 9EA  plan-6  C38  0.020
 9EA  plan-6  C40  0.020
 9EA  plan-6  N52  0.020
 9EA  plan-6  O54  0.020
 9EA  plan-7  C30  0.020
 9EA  plan-7  C33  0.020
 9EA  plan-7  O53  0.020
 9EA  plan-7  O55  0.020

