# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon May 25 18:32:51 2020
#   Inital geometry file: a 245 line input string
#   Ligand name: 2-bromo-N-[(2S,3S)-4-{[2-(2,4-dichlorophenyl)ethyl][3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoyl]amino}-3-hydroxy-1-(3-phenoxyphenyl)butan-2-yl]-4,5-dimethoxybenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(Br)c(cc1OC)C(=O)N[C@@H](Cc2cccc(Oc3ccccc3)c2)[C@@H](O)CN(CCc4ccc(Cl)cc4Cl)C(=O)CCN5C(=O)c6ccccc6C5=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
 2S1  2S1  2-bromo-N-[(2S,3S)-4-{[2-(2,4-dichlorophenyl)ethyl][3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoyl]amino}-3-hydroxy-1-(3-phenoxyphenyl)butan-2-yl]-4,5-dimethoxybenzamide  ligand  98  58  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2S1
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
 2S1  C2   C   C     0   0.500   -2.7937   0.7853   0.2858
 2S1  C3   C   CR6   0   0.001   -3.0201   2.2621   0.3806
 2S1  O4   O   O     0  -0.463   -2.9952   0.0405   1.2285
 2S1  C7   C   CR6   0   0.327   -3.2902   5.0340   0.6654
 2S1  C8   C   CR6   0   0.330   -2.0312   4.4771   0.3517
 2S1  C9   C   CR16  0  -0.411   -1.9174   3.1076   0.2099
 2S1  C12  C   CH3   0  -0.444   -4.5559   6.9914   1.0801
 2S1  C14  C   CH3   0  -0.442    0.2484   4.8505  -0.1504
 2S1  C15  C   CR6   0   0.163   -4.2308  -1.2580  -2.2055
 2S1  C16  C   CR16  0  -0.384   -4.9119  -2.0519  -1.2892
 2S1  C19  C   CR16  0  -0.224   -6.2714  -0.0454  -2.6189
 2S1  C20  C   CH2   0  -0.536   -2.7588  -1.4591  -2.4298
 2S1  C21  C   CH1   0  -0.100   -1.9328  -0.9625  -1.2378
 2S1  C22  C   CH1   0   0.046   -0.4219  -1.0413  -1.5100
 2S1  C24  C   CR6   0   0.330   -8.1707  -2.8940  -0.1253
 2S1  C27  C   CR16  0  -0.265  -10.8697  -3.5368  -0.1046
 2S1  C30  C   CH2   0  -0.379    0.3513  -0.8464  -0.2004
 2S1  C32  C   CR16  0  -0.335   -4.9234  -0.2527  -2.8730
 2S1  C34  C   CH2   0  -0.335    2.6079  -1.7967  -0.5413
 2S1  C35  C   CH2   0  -0.532    3.1020  -2.3358   0.8053
 2S1  N1   N   NH1   0  -0.629   -2.2951   0.3969  -0.9019
 2S1  C5   C   CR6   0  -0.176   -4.2434   2.8228   0.6867
 2S1  C6   C   CR16  0  -0.357   -4.3868   4.2025   0.8209
 2S1  BR   BR  BR    0  -0.029   -5.7827   1.7451   0.8521
 2S1  O11  O   O2    0  -0.456   -3.3206   6.3669   0.7850
 2S1  O13  O   O2    0  -0.459   -1.0244   5.3515   0.2149
 2S1  C17  C   CR6   0   0.375   -6.2581  -1.8332  -1.0347
 2S1  C18  C   CR16  0  -0.339   -6.9510  -0.8272  -1.6980
 2S1  O23  O   O2    0  -0.514   -6.8321  -2.6173  -0.0742
 2S1  C25  C   CR16  0  -0.310   -8.7626  -3.4128  -1.2715
 2S1  C26  C   CR16  0  -0.249  -10.1134  -3.7278  -1.2547
 2S1  C28  C   CR16  0  -0.250  -10.2643  -3.0269   1.0356
 2S1  C29  C   CR16  0  -0.330   -8.9151  -2.6974   1.0287
 2S1  O31  O   OH1   0  -0.664   -0.0312  -0.1331  -2.5106
 2S1  N33  N   NT    0  -0.447    1.7686  -0.6213  -0.4004
 2S1  C36  C   CR6   0   0.223    3.9333  -3.5700   0.6162
 2S1  C37  C   CR6   0  -0.126    5.3054  -3.5401   0.3798
 2S1  C38  C   CR16  0  -0.147    6.0507  -4.6924   0.1783
 2S1  C39  C   CR6   0  -0.066    5.4012  -5.9145   0.2051
 2S1  C40  C   CR16  0  -0.183    4.0365  -5.9946   0.4288
 2S1  C41  C   CR16  0  -0.328    3.3256  -4.8237   0.6300
 2S1  CL2  CL  CL    0  -0.112    6.1505  -2.0250   0.3378
 2S1  CL1  CL  CL    0  -0.116    6.3175  -7.3607  -0.0435
 2S1  C44  C   C     0   0.593    2.2206   0.6434  -0.5242
 2S1  O45  O   O     0  -0.502    1.4643   1.6108  -0.5106
 2S1  C46  C   CH2   0  -0.615    3.7118   0.8404  -0.6854
 2S1  C47  C   CH2   0  -0.297    4.1375   2.2539  -0.3074
 2S1  N48  N   NR5   0  -0.603    5.5647   2.4238  -0.4813
 2S1  C49  C   CR5   0   0.573    6.5083   1.9868   0.4363
 2S1  C50  C   CR5   0   0.578    6.1533   2.9797  -1.6072
 2S1  C51  C   CR56  0  -0.030    7.6159   2.9148  -1.3773
 2S1  C52  C   CR56  0  -0.025    7.8298   2.3166  -0.1463
 2S1  C53  C   CR16  0  -0.295    9.0995   2.1116   0.3489
 2S1  C54  C   CR16  0  -0.241   10.1663   2.5334  -0.4430
 2S1  C55  C   CR16  0  -0.240    9.9517   3.1335  -1.6804
 2S1  C56  C   CR16  0  -0.294    8.6620   3.3354  -2.1698
 2S1  O57  O   O     0  -0.399    5.5616   3.4174  -2.5611
 2S1  O58  O   O     0  -0.397    6.2606   1.4472   1.4848
 2S1  H1   H   HCR6  0   0.299   -0.9564   2.6627  -0.0188
 2S1  H2   H   HCH3  0   0.234   -5.3009   6.8047   0.3028
 2S1  H3   H   HCH3  0   0.234   -4.9581   6.6643   2.0422
 2S1  H4   H   HCH3  0   0.266   -4.3562   8.0585   1.1270
 2S1  H5   H   HCH3  0   0.263    0.9024   5.7134  -0.2438
 2S1  H6   H   HCH3  0   0.232    0.6556   4.1763   0.6067
 2S1  H7   H   HCH3  0   0.230    0.2178   4.3236  -1.1073
 2S1  H8   H   HCR6  0   0.255   -4.3928  -2.8442  -0.7609
 2S1  H9   H   HCR6  0   0.256   -6.8036   0.7428  -3.1355
 2S1  H10  H   HCH2  0   0.264   -2.5328  -2.5176  -2.5811
 2S1  H11  H   HCH2  0   0.257   -2.4449  -0.9363  -3.3365
 2S1  H12  H   HCH1  0   0.271   -2.1628  -1.5848  -0.3711
 2S1  H13  H   HCH1  0   0.247   -0.2039  -2.0390  -1.9057
 2S1  H14  H   HCR6  0   0.258  -11.9223  -3.7862  -0.0973
 2S1  H15  H   HCH2  0   0.271   -0.0558  -0.0096   0.3657
 2S1  H16  H   HCH2  0   0.273    0.2247  -1.7355   0.4203
 2S1  H17  H   HCR6  0   0.245   -4.4070   0.3720  -3.5921
 2S1  H18  H   HCH2  0   0.278    3.4439  -1.5868  -1.2078
 2S1  H19  H   HCH2  0   0.283    2.0217  -2.5686  -1.0438
 2S1  H20  H   HCH2  0   0.263    3.6620  -1.5644   1.3361
 2S1  H21  H   HCH2  0   0.274    2.2426  -2.5824   1.4325
 2S1  H22  H   HNH1  0   0.402   -2.3024   1.0727  -1.6506
 2S1  H23  H   HCR6  0   0.305   -5.3593   4.6179   1.0459
 2S1  H24  H   HCR6  0   0.273   -7.9985  -0.6428  -1.4983
 2S1  H25  H   HCR6  0   0.277   -8.1774  -3.5717  -2.1688
 2S1  H26  H   HCR6  0   0.263  -10.5742  -4.1305  -2.1471
 2S1  H27  H   HCR6  0   0.262  -10.8441  -2.8750   1.9368
 2S1  H28  H   HCR6  0   0.268   -8.4407  -2.2953   1.9148
 2S1  H29  H   HOH1  0   0.442    0.0544   0.7448  -2.1199
 2S1  H30  H   HCR6  0   0.302    7.1163  -4.6345   0.0056
 2S1  H31  H   HCR6  0   0.286    3.5332  -6.9511   0.4521
 2S1  H32  H   HCR6  0   0.272    2.2589  -4.8840   0.8078
 2S1  H33  H   HCH2  0   0.269    4.2696   0.1244  -0.0826
 2S1  H34  H   HCH2  0   0.296    3.9770   0.6398  -1.7288
 2S1  H35  H   HCH2  0   0.279    3.6337   2.9982  -0.9190
 2S1  H36  H   HCH2  0   0.277    3.8916   2.4679   0.7320
 2S1  H37  H   HCR6  0   0.276    9.2687   1.6446   1.3098
 2S1  H38  H   HCR6  0   0.280   11.1792   2.3922  -0.0913
 2S1  H39  H   HCR6  0   0.279   10.8018   3.4475  -2.2711
 2S1  H40  H   HCR6  0   0.276    8.4950   3.8033  -3.1308

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
 2S1  C35  C36  single    1.500  0.020  1.500
 2S1  C35  C34  single    1.532  0.020  1.532
 2S1  O11  C12  single    1.415  0.020  1.415
 2S1  O11  C7   single    1.339  0.020  1.339
 2S1  C41  C36  aromatic  1.393  0.020  1.393
 2S1  C41  C40  aromatic  1.385  0.020  1.385
 2S1  C36  C37  aromatic  1.393  0.020  1.393
 2S1  C40  C39  aromatic  1.385  0.020  1.385
 2S1  C37  CL2  single    1.735  0.020  1.735
 2S1  C37  C38  aromatic  1.387  0.020  1.387
 2S1  C34  N33  single    1.451  0.020  1.451
 2S1  C6   C7   aromatic  1.385  0.020  1.385
 2S1  C6   C5   aromatic  1.394  0.020  1.394
 2S1  C7   C8   aromatic  1.412  0.020  1.412
 2S1  C39  C38  aromatic  1.384  0.020  1.384
 2S1  C39  CL1  single    1.730  0.020  1.730
 2S1  BR   C5   single    1.886  0.020  1.886
 2S1  C5   C3   aromatic  1.380  0.020  1.380
 2S1  C8   O13  single    1.340  0.020  1.340
 2S1  C8   C9   aromatic  1.382  0.020  1.382
 2S1  O13  C14  single    1.416  0.020  1.416
 2S1  N33  C30  single    1.449  0.020  1.449
 2S1  N33  C44  single    1.349  0.020  1.349
 2S1  C30  C22  single    1.533  0.020  1.533
 2S1  O31  C22  single    1.407  0.020  1.407
 2S1  C3   C9   aromatic  1.400  0.020  1.400
 2S1  C3   C2   single    1.497  0.020  1.497
 2S1  C22  C21  single    1.537  0.020  1.537
 2S1  N1   C2   single    1.345  0.020  1.345
 2S1  N1   C21  single    1.446  0.020  1.446
 2S1  C44  C46  single    1.513  0.020  1.513
 2S1  C44  O45  double    1.228  0.020  1.228
 2S1  C2   O4   double    1.218  0.020  1.218
 2S1  C46  C47  single    1.524  0.020  1.524
 2S1  C21  C20  single    1.533  0.020  1.533
 2S1  O58  C49  double    1.205  0.020  1.205
 2S1  C53  C52  aromatic  1.378  0.020  1.378
 2S1  C53  C54  aromatic  1.394  0.020  1.394
 2S1  C49  C52  single    1.481  0.020  1.481
 2S1  C49  N48  single    1.387  0.020  1.387
 2S1  C52  C51  aromatic  1.385  0.020  1.385
 2S1  C54  C55  aromatic  1.392  0.020  1.392
 2S1  N48  C47  single    1.448  0.020  1.448
 2S1  N48  C50  single    1.387  0.020  1.387
 2S1  C20  C15  single    1.502  0.020  1.502
 2S1  C51  C50  single    1.482  0.020  1.482
 2S1  C51  C56  aromatic  1.378  0.020  1.378
 2S1  C55  C56  aromatic  1.394  0.020  1.394
 2S1  C50  O57  double    1.205  0.020  1.205
 2S1  C16  C15  aromatic  1.391  0.020  1.391
 2S1  C16  C17  aromatic  1.387  0.020  1.387
 2S1  C15  C32  aromatic  1.391  0.020  1.391
 2S1  C25  C26  aromatic  1.387  0.020  1.387
 2S1  C25  C24  aromatic  1.390  0.020  1.390
 2S1  O23  C17  single    1.366  0.020  1.366
 2S1  O23  C24  single    1.368  0.020  1.368
 2S1  C26  C27  aromatic  1.390  0.020  1.390
 2S1  C17  C18  aromatic  1.390  0.020  1.390
 2S1  C24  C29  aromatic  1.387  0.020  1.387
 2S1  C32  C19  aromatic  1.387  0.020  1.387
 2S1  C27  C28  aromatic  1.388  0.020  1.388
 2S1  C29  C28  aromatic  1.389  0.020  1.389
 2S1  C18  C19  aromatic  1.386  0.020  1.386
 2S1  C9   H1   single    0.930  0.020  1.080
 2S1  C12  H2   single    0.970  0.020  1.090
 2S1  C12  H3   single    0.970  0.020  1.090
 2S1  C12  H4   single    0.970  0.020  1.090
 2S1  C14  H5   single    0.970  0.020  1.090
 2S1  C14  H6   single    0.970  0.020  1.090
 2S1  C14  H7   single    0.970  0.020  1.090
 2S1  C16  H8   single    0.930  0.020  1.080
 2S1  C19  H9   single    0.930  0.020  1.080
 2S1  C20  H10  single    0.970  0.020  1.090
 2S1  C20  H11  single    0.970  0.020  1.090
 2S1  C21  H12  single    0.970  0.020  1.090
 2S1  C22  H13  single    0.970  0.020  1.090
 2S1  C27  H14  single    0.930  0.020  1.080
 2S1  C30  H15  single    0.970  0.020  1.090
 2S1  C30  H16  single    0.970  0.020  1.090
 2S1  C32  H17  single    0.930  0.020  1.080
 2S1  C34  H18  single    0.970  0.020  1.090
 2S1  C34  H19  single    0.970  0.020  1.090
 2S1  C35  H20  single    0.970  0.020  1.090
 2S1  C35  H21  single    0.970  0.020  1.090
 2S1  N1   H22  single    0.860  0.020  1.020
 2S1  C6   H23  single    0.930  0.020  1.080
 2S1  C18  H24  single    0.930  0.020  1.080
 2S1  C25  H25  single    0.930  0.020  1.080
 2S1  C26  H26  single    0.930  0.020  1.080
 2S1  C28  H27  single    0.930  0.020  1.080
 2S1  C29  H28  single    0.930  0.020  1.080
 2S1  O31  H29  single    0.850  0.020  0.980
 2S1  C38  H30  single    0.930  0.020  1.080
 2S1  C40  H31  single    0.930  0.020  1.080
 2S1  C41  H32  single    0.930  0.020  1.080
 2S1  C46  H33  single    0.970  0.020  1.090
 2S1  C46  H34  single    0.970  0.020  1.090
 2S1  C47  H35  single    0.970  0.020  1.090
 2S1  C47  H36  single    0.970  0.020  1.090
 2S1  C53  H37  single    0.930  0.020  1.080
 2S1  C54  H38  single    0.930  0.020  1.080
 2S1  C55  H39  single    0.930  0.020  1.080
 2S1  C56  H40  single    0.930  0.020  1.080

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
 2S1  N1   C2   O4   124.61  3.000
 2S1  O4   C2   C3   121.95  3.000
 2S1  N1   C2   C3   113.37  3.000
 2S1  C5   C3   C9   118.68  3.000
 2S1  C9   C3   C2   117.96  3.000
 2S1  C5   C3   C2   123.29  3.000
 2S1  O11  C7   C6   124.74  3.000
 2S1  C6   C7   C8   119.61  3.000
 2S1  O11  C7   C8   115.65  3.000
 2S1  O13  C8   C9   125.05  3.000
 2S1  C9   C8   C7   119.16  3.000
 2S1  O13  C8   C7   115.79  3.000
 2S1  H1   C9   C8   120.12  3.000
 2S1  H1   C9   C3   118.46  3.000
 2S1  C8   C9   C3   121.41  3.000
 2S1  H4   C12  H3   108.88  3.000
 2S1  H4   C12  H2   108.89  3.000
 2S1  H3   C12  H2   108.92  3.000
 2S1  H4   C12  O11  106.37  3.000
 2S1  H3   C12  O11  111.88  3.000
 2S1  H2   C12  O11  111.80  3.000
 2S1  H7   C14  H6   108.64  3.000
 2S1  H7   C14  H5   108.93  3.000
 2S1  H6   C14  H5   108.98  3.000
 2S1  H7   C14  O13  111.80  3.000
 2S1  H6   C14  O13  112.00  3.000
 2S1  H5   C14  O13  106.39  3.000
 2S1  C32  C15  C20  120.85  3.000
 2S1  C32  C15  C16  119.00  3.000
 2S1  C20  C15  C16  120.12  3.000
 2S1  H8   C16  C17  119.35  3.000
 2S1  H8   C16  C15  120.24  3.000
 2S1  C17  C16  C15  120.41  3.000
 2S1  H9   C19  C18  119.13  3.000
 2S1  H9   C19  C32  119.95  3.000
 2S1  C18  C19  C32  120.92  3.000
 2S1  H11  C20  H10  106.81  3.000
 2S1  H11  C20  C21  109.60  3.000
 2S1  H10  C20  C21  108.06  3.000
 2S1  H11  C20  C15  109.95  3.000
 2S1  H10  C20  C15  110.66  3.000
 2S1  C21  C20  C15  111.62  3.000
 2S1  H12  C21  N1   107.38  3.000
 2S1  H12  C21  C22  108.57  3.000
 2S1  N1   C21  C22  109.60  3.000
 2S1  H12  C21  C20  108.62  3.000
 2S1  N1   C21  C20  110.49  3.000
 2S1  C22  C21  C20  112.04  3.000
 2S1  H13  C22  O31  106.01  3.000
 2S1  H13  C22  C30  108.91  3.000
 2S1  O31  C22  C30  112.67  3.000
 2S1  H13  C22  C21  107.84  3.000
 2S1  O31  C22  C21  111.46  3.000
 2S1  C30  C22  C21  109.75  3.000
 2S1  C29  C24  C25  120.67  3.000
 2S1  C29  C24  O23  117.73  3.000
 2S1  C25  C24  O23  121.53  3.000
 2S1  H14  C27  C28  120.24  3.000
 2S1  H14  C27  C26  120.23  3.000
 2S1  C28  C27  C26  119.53  3.000
 2S1  H16  C30  H15  106.67  3.000
 2S1  H16  C30  N33  108.57  3.000
 2S1  H15  C30  N33  108.54  3.000
 2S1  H16  C30  C22  108.88  3.000
 2S1  H15  C30  C22  110.67  3.000
 2S1  N33  C30  C22  113.28  3.000
 2S1  H17  C32  C19  119.90  3.000
 2S1  H17  C32  C15  119.85  3.000
 2S1  C19  C32  C15  120.25  3.000
 2S1  H19  C34  H18  105.46  3.000
 2S1  H19  C34  N33  107.87  3.000
 2S1  H18  C34  N33  110.31  3.000
 2S1  H19  C34  C35  109.20  3.000
 2S1  H18  C34  C35  110.97  3.000
 2S1  N33  C34  C35  112.71  3.000
 2S1  H21  C35  H20  106.51  3.000
 2S1  H21  C35  C36  108.83  3.000
 2S1  H20  C35  C36  111.01  3.000
 2S1  H21  C35  C34  109.29  3.000
 2S1  H20  C35  C34  110.14  3.000
 2S1  C36  C35  C34  110.94  3.000
 2S1  H22  N1   C21  117.33  3.000
 2S1  H22  N1   C2   117.34  3.000
 2S1  C21  N1   C2   124.69  3.000
 2S1  BR   C5   C6   118.24  3.000
 2S1  BR   C5   C3   120.71  3.000
 2S1  C6   C5   C3   120.98  3.000
 2S1  H23  C6   C5   119.54  3.000
 2S1  H23  C6   C7   120.32  3.000
 2S1  C5   C6   C7   120.14  3.000
 2S1  C12  O11  C7   118.54  3.000
 2S1  C14  O13  C8   118.08  3.000
 2S1  O23  C17  C18  122.77  3.000
 2S1  C18  C17  C16  120.68  3.000
 2S1  O23  C17  C16  116.50  3.000
 2S1  H24  C18  C17  121.19  3.000
 2S1  H24  C18  C19  120.07  3.000
 2S1  C17  C18  C19  118.74  3.000
 2S1  C17  O23  C24  120.06  3.000
 2S1  H25  C25  C26  120.19  3.000
 2S1  H25  C25  C24  120.51  3.000
 2S1  C26  C25  C24  119.29  3.000
 2S1  H26  C26  C25  119.29  3.000
 2S1  H26  C26  C27  120.13  3.000
 2S1  C25  C26  C27  120.58  3.000
 2S1  H27  C28  C29  119.42  3.000
 2S1  H27  C28  C27  120.13  3.000
 2S1  C29  C28  C27  120.45  3.000
 2S1  H28  C29  C28  120.65  3.000
 2S1  H28  C29  C24  119.89  3.000
 2S1  C28  C29  C24  119.46  3.000
 2S1  H29  O31  C22  108.91  3.000
 2S1  C44  N33  C34  123.84  3.000
 2S1  C44  N33  C30  119.09  3.000
 2S1  C34  N33  C30  116.95  3.000
 2S1  C41  C36  C37  116.79  3.000
 2S1  C37  C36  C35  123.35  3.000
 2S1  C41  C36  C35  119.83  3.000
 2S1  CL2  C37  C38  117.40  3.000
 2S1  C38  C37  C36  122.43  3.000
 2S1  CL2  C37  C36  120.18  3.000
 2S1  H30  C38  C39  120.85  3.000
 2S1  H30  C38  C37  120.55  3.000
 2S1  C39  C38  C37  118.59  3.000
 2S1  CL1  C39  C40  119.78  3.000
 2S1  CL1  C39  C38  119.13  3.000
 2S1  C40  C39  C38  121.09  3.000
 2S1  H31  C40  C41  120.40  3.000
 2S1  H31  C40  C39  120.89  3.000
 2S1  C41  C40  C39  118.71  3.000
 2S1  H32  C41  C40  118.85  3.000
 2S1  H32  C41  C36  118.77  3.000
 2S1  C40  C41  C36  122.38  3.000
 2S1  C46  C44  O45  120.37  3.000
 2S1  O45  C44  N33  122.10  3.000
 2S1  C46  C44  N33  117.53  3.000
 2S1  H34  C46  H33  106.43  3.000
 2S1  H34  C46  C47  109.79  3.000
 2S1  H33  C46  C47  109.23  3.000
 2S1  H34  C46  C44  108.44  3.000
 2S1  H33  C46  C44  111.10  3.000
 2S1  C47  C46  C44  111.70  3.000
 2S1  H36  C47  H35  107.32  3.000
 2S1  H36  C47  N48  108.31  3.000
 2S1  H35  C47  N48  108.00  3.000
 2S1  H36  C47  C46  110.84  3.000
 2S1  H35  C47  C46  111.47  3.000
 2S1  N48  C47  C46  110.76  3.000
 2S1  C50  N48  C49  112.00  3.000
 2S1  C50  N48  C47  124.26  3.000
 2S1  C49  N48  C47  123.67  3.000
 2S1  O58  C49  C52  128.70  3.000
 2S1  C52  C49  N48  106.06  3.000
 2S1  O58  C49  N48  125.24  3.000
 2S1  O57  C50  C51  128.56  3.000
 2S1  O57  C50  N48  125.45  3.000
 2S1  C51  C50  N48  105.98  3.000
 2S1  C56  C51  C52  121.71  3.000
 2S1  C56  C51  C50  130.28  3.000
 2S1  C52  C51  C50  108.01  3.000
 2S1  C53  C52  C51  121.72  3.000
 2S1  C51  C52  C49  107.93  3.000
 2S1  C53  C52  C49  130.35  3.000
 2S1  H37  C53  C54  121.04  3.000
 2S1  H37  C53  C52  121.84  3.000
 2S1  C54  C53  C52  117.13  3.000
 2S1  H38  C54  C55  119.33  3.000
 2S1  H38  C54  C53  119.51  3.000
 2S1  C55  C54  C53  121.17  3.000
 2S1  H39  C55  C56  119.56  3.000
 2S1  H39  C55  C54  119.30  3.000
 2S1  C56  C55  C54  121.14  3.000
 2S1  H40  C56  C55  121.15  3.000
 2S1  H40  C56  C51  121.71  3.000
 2S1  C55  C56  C51  117.14  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
 2S1  CONST_01  C7   C6   C5   C3      0.00   0.0  0
 2S1  CONST_02  C7   C8   C9   C3      0.00   0.0  0
 2S1  CONST_03  C5   C6   C7   C8      0.00   0.0  0
 2S1  CONST_04  C5   C3   C9   C8      0.00   0.0  0
 2S1  CONST_05  C6   C7   C8   C9      0.00   0.0  0
 2S1  CONST_06  C6   C5   C3   C9      0.00   0.0  0
 2S1  CONST_07  C18  C17  C16  C15     0.00   0.0  0
 2S1  CONST_08  C18  C19  C32  C15     0.00   0.0  0
 2S1  CONST_09  C19  C32  C15  C16     0.00   0.0  0
 2S1  CONST_10  C19  C18  C17  C16     0.00   0.0  0
 2S1  CONST_11  C27  C26  C25  C24     0.00   0.0  0
 2S1  CONST_12  C27  C28  C29  C24     0.00   0.0  0
 2S1  CONST_13  C17  C16  C15  C32     0.00   0.0  0
 2S1  CONST_14  C17  C18  C19  C32     0.00   0.0  0
 2S1  CONST_15  C28  C27  C26  C25     0.00   0.0  0
 2S1  CONST_16  C28  C29  C24  C25     0.00   0.0  0
 2S1  CONST_17  C29  C24  C25  C26     0.00   0.0  0
 2S1  CONST_18  C29  C28  C27  C26     0.00   0.0  0
 2S1  CONST_19  C39  C40  C41  C36     0.00   0.0  0
 2S1  CONST_20  C39  C38  C37  C36     0.00   0.0  0
 2S1  CONST_21  C40  C41  C36  C37     0.00   0.0  0
 2S1  CONST_22  C40  C39  C38  C37     0.00   0.0  0
 2S1  CONST_23  C41  C36  C37  C38     0.00   0.0  0
 2S1  CONST_24  C41  C40  C39  C38     0.00   0.0  0
 2S1  CONST_25  C54  C53  C52  C51     0.00   0.0  0
 2S1  CONST_26  C54  C55  C56  C51     0.00   0.0  0
 2S1  CONST_27  C55  C54  C53  C52     0.00   0.0  0
 2S1  CONST_28  C55  C56  C51  C52     0.00   0.0  0
 2S1  CONST_29  C56  C51  C52  C53     0.00   0.0  0
 2S1  CONST_30  C56  C55  C54  C53     0.00   0.0  0
 2S1  CONST_31  C52  C49  N48  C50     0.00   0.0  0
 2S1  CONST_32  C6   C5   C3   C2    180.00   0.0  0
 2S1  CONST_33  C8   C9   C3   C2    180.00   0.0  0
 2S1  CONST_34  O13  C8   C9   C3    180.00   0.0  0
 2S1  CONST_35  BR   C5   C6   C7    180.00   0.0  0
 2S1  CONST_36  O11  C7   C8   C9    180.00   0.0  0
 2S1  CONST_37  BR   C5   C3   C9    180.00   0.0  0
 2S1  CONST_38  O23  C17  C16  C15   180.00   0.0  0
 2S1  CONST_39  C20  C15  C32  C19   180.00   0.0  0
 2S1  CONST_40  O23  C17  C18  C19   180.00   0.0  0
 2S1  CONST_41  C17  C16  C15  C20   180.00   0.0  0
 2S1  CONST_42  C40  C41  C36  C35   180.00   0.0  0
 2S1  CONST_43  C38  C37  C36  C35   180.00   0.0  0
 2S1  CONST_44  O11  C7   C6   C5    180.00   0.0  0
 2S1  CONST_45  O13  C8   C7   C6    180.00   0.0  0
 2S1  CONST_46  C26  C25  C24  O23   180.00   0.0  0
 2S1  CONST_47  C28  C29  C24  O23   180.00   0.0  0
 2S1  CONST_48  CL1  C39  C38  C37   180.00   0.0  0
 2S1  CONST_49  CL2  C37  C38  C39   180.00   0.0  0
 2S1  CONST_50  CL2  C37  C36  C41   180.00   0.0  0
 2S1  CONST_51  CL1  C39  C40  C41   180.00   0.0  0
 2S1  CONST_52  C52  C49  N48  C47   180.00   0.0  0
 2S1  CONST_53  O58  C49  N48  C50   180.00   0.0  0
 2S1  CONST_54  H23  C6   C5   C3    180.00   0.0  0
 2S1  CONST_55  H1   C9   C8   C7    180.00   0.0  0
 2S1  CONST_56  H9   C19  C32  C15   180.00   0.0  0
 2S1  CONST_57  H17  C32  C15  C16   180.00   0.0  0
 2S1  CONST_58  H24  C18  C17  C16   180.00   0.0  0
 2S1  CONST_59  H26  C26  C25  C24   180.00   0.0  0
 2S1  CONST_60  H27  C28  C29  C24   180.00   0.0  0
 2S1  CONST_61  H25  C25  C26  C27   180.00   0.0  0
 2S1  CONST_62  H28  C29  C28  C27   180.00   0.0  0
 2S1  CONST_63  H8   C16  C15  C32   180.00   0.0  0
 2S1  CONST_64  H14  C27  C26  C25   180.00   0.0  0
 2S1  CONST_65  H31  C40  C41  C36   180.00   0.0  0
 2S1  CONST_66  H30  C38  C37  C36   180.00   0.0  0
 2S1  CONST_67  H32  C41  C36  C37   180.00   0.0  0
 2S1  CONST_68  H37  C53  C52  C49     0.00   0.0  0
 2S1  CONST_69  H40  C56  C51  C50     0.00   0.0  0
 2S1  CONST_70  H39  C55  C56  C51   180.00   0.0  0
 2S1  CONST_71  H38  C54  C53  C52   180.00   0.0  0
 2S1  CONST_72  O58  C49  N48  C47     0.00   0.0  0
 2S1  CONST_73  C21  N1   C2   C3    180.00   0.0  0
 2S1  CONST_74  H22  N1   C2   C3      0.00   0.0  0
 2S1  CONST_75  C21  N1   C2   O4      0.00   0.0  0
 2S1  CONST_76  C46  C44  N33  C30   180.00   0.0  0
 2S1  CONST_77  O45  C44  N33  C30     0.00   0.0  0
 2S1  CONST_78  C46  C44  N33  C34     0.00   0.0  0
 2S1  CONST_79  O45  C44  N33  C34   180.00   0.0  0
 2S1  Var_01    C18  C17  O23  C24    29.96  30.0  2
 2S1  Var_02    C25  C24  O23  C17    52.56  30.0  2
 2S1  Var_03    C5   C3   C2   O4    -59.47  30.0  2
 2S1  Var_04    C6   C7   O11  C12    -0.58  30.0  2
 2S1  Var_05    C21  C20  C15  C16   -72.00  30.0  2
 2S1  Var_06    C41  C36  C35  C34   -90.48  30.0  2
 2S1  Var_07    C49  N48  C47  C46   -80.04  30.0  2
 2S1  Var_08    C36  C35  C34  N33   178.46  30.0  1
 2S1  Var_09    N48  C47  C46  C44  -179.45  30.0  3
 2S1  Var_10    H2   C12  O11  C7    -60.98  30.0  3
 2S1  Var_11    H5   C14  O13  C8    177.88  30.0  3
 2S1  Var_12    C34  N33  C30  C22   -84.86  30.0  1
 2S1  Var_13    C35  C34  N33  C30   -87.52  30.0  2
 2S1  Var_14    C47  C46  C44  N33  -159.10  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 2S1  chir_01  C21  C22  N1   C20  negativ
 2S1  chir_02  C22  O31  C21  C30  positiv

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
 2S1  plan-1  C15  0.020
 2S1  plan-1  C16  0.020
 2S1  plan-1  C19  0.020
 2S1  plan-1  C20  0.020
 2S1  plan-1  C32  0.020
 2S1  plan-1  C17  0.020
 2S1  plan-1  C18  0.020
 2S1  plan-1  O23  0.020
 2S1  plan-1  H8   0.020
 2S1  plan-1  H9   0.020
 2S1  plan-1  H17  0.020
 2S1  plan-1  H24  0.020
 2S1  plan-2  C2   0.020
 2S1  plan-2  C3   0.020
 2S1  plan-2  C7   0.020
 2S1  plan-2  C8   0.020
 2S1  plan-2  C9   0.020
 2S1  plan-2  C5   0.020
 2S1  plan-2  C6   0.020
 2S1  plan-2  BR   0.020
 2S1  plan-2  O11  0.020
 2S1  plan-2  O13  0.020
 2S1  plan-2  H1   0.020
 2S1  plan-2  H23  0.020
 2S1  plan-3  C24  0.020
 2S1  plan-3  C27  0.020
 2S1  plan-3  O23  0.020
 2S1  plan-3  C25  0.020
 2S1  plan-3  C26  0.020
 2S1  plan-3  C28  0.020
 2S1  plan-3  C29  0.020
 2S1  plan-3  H14  0.020
 2S1  plan-3  H25  0.020
 2S1  plan-3  H26  0.020
 2S1  plan-3  H27  0.020
 2S1  plan-3  H28  0.020
 2S1  plan-4  C35  0.020
 2S1  plan-4  C36  0.020
 2S1  plan-4  C37  0.020
 2S1  plan-4  C38  0.020
 2S1  plan-4  C39  0.020
 2S1  plan-4  C40  0.020
 2S1  plan-4  C41  0.020
 2S1  plan-4  CL2  0.020
 2S1  plan-4  CL1  0.020
 2S1  plan-4  H30  0.020
 2S1  plan-4  H31  0.020
 2S1  plan-4  H32  0.020
 2S1  plan-5  C47  0.020
 2S1  plan-5  N48  0.020
 2S1  plan-5  C49  0.020
 2S1  plan-5  C50  0.020
 2S1  plan-5  C51  0.020
 2S1  plan-5  C52  0.020
 2S1  plan-5  C53  0.020
 2S1  plan-5  C54  0.020
 2S1  plan-5  C55  0.020
 2S1  plan-5  C56  0.020
 2S1  plan-5  O57  0.020
 2S1  plan-5  O58  0.020
 2S1  plan-5  H37  0.020
 2S1  plan-5  H38  0.020
 2S1  plan-5  H39  0.020
 2S1  plan-5  H40  0.020
 2S1  plan-6  C2   0.020
 2S1  plan-6  C3   0.020
 2S1  plan-6  O4   0.020
 2S1  plan-6  C21  0.020
 2S1  plan-6  N1   0.020
 2S1  plan-6  H22  0.020
 2S1  plan-7  C30  0.020
 2S1  plan-7  C34  0.020
 2S1  plan-7  N33  0.020
 2S1  plan-7  C44  0.020
 2S1  plan-7  O45  0.020
 2S1  plan-7  C46  0.020

