# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 03:03:28 2020
#   Inital geometry file: a 170 line input string
#   Ligand name: 5-{2-amino-1-[4-(morpholin-4-yl)phenyl]-1H-benzimidazol-6-yl}-N-(2-fluorophenyl)-2-methoxypyridine-3-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ncc(cc1[S](=O)(=O)Nc2ccccc2F)c3ccc4nc(N)n(c5ccc(cc5)N6CCOCC6)c4c3
#
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
 E4S  E4S  5-{2-amino-1-[4-(morpholin-4-yl)phenyl]-1H-benzimidazol-6-yl}-N-(2-fluorophenyl)-2-methoxypyridine-3-sulfonamide  ligand  68  41  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_E4S
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
 E4S  C01  C  CH3   0  -0.393   3.0725   4.5687  -0.6282
 E4S  C02  C  CR6   0   0.572   2.7714   2.3256   0.0212
 E4S  C03  C  CR6   0  -0.287   3.2323   1.1736   0.6831
 E4S  C04  C  CR16  0  -0.214   2.4488   0.0374   0.6583
 E4S  C05  C  CR6   0  -0.046   1.2258   0.0418  -0.0255
 E4S  C06  C  CR16  0  -0.079   0.8794   1.2397  -0.6409
 E4S  C07  C  CR6   0  -0.029   0.3698  -1.1514  -0.1176
 E4S  C08  C  CR16  0  -0.278  -1.0209  -1.0239  -0.0757
 E4S  C09  C  CR56  0   0.252  -1.7646  -2.1784  -0.1958
 E4S  C10  C  CR56  0   0.146  -1.1935  -3.4527  -0.3342
 E4S  C11  C  CR16  0  -0.331   0.1855  -3.5697  -0.3621
 E4S  C12  C  CR16  0  -0.273   0.9515  -2.4188  -0.2598
 E4S  C13  C  CR5   0   0.616  -3.2914  -3.7572  -0.3433
 E4S  C14  C  CR6   0   0.277  -4.1476  -1.4254  -0.1144
 E4S  C15  C  CR16  0  -0.295  -4.2856  -0.4816  -1.1269
 E4S  C16  C  CR16  0  -0.338  -5.2612   0.4933  -1.0540
 E4S  C17  C  CR6   0   0.429  -6.1617   0.5542   0.0305
 E4S  C18  C  CR16  0  -0.371  -6.0025  -0.4123   1.0386
 E4S  C19  C  CR16  0  -0.289  -5.0090  -1.3753   0.9694
 E4S  C20  C  CH2   0  -0.333  -6.9457   2.8517  -0.3840
 E4S  C21  C  CH2   0  -0.170  -8.2525   3.5924  -0.5830
 E4S  C22  C  CH2   0  -0.195  -9.3319   2.2642   0.9555
 E4S  C23  C  CH2   0  -0.399  -8.0785   1.4545   1.2266
 E4S  C24  C  CR6   0   0.144   6.1277   0.1895  -0.5147
 E4S  C25  C  CR16  0  -0.294   5.3679  -0.0948  -1.6435
 E4S  C26  C  CR16  0  -0.254   5.6227  -1.2294  -2.4005
 E4S  C27  C  CR16  0  -0.273   6.6589  -2.0799  -2.0422
 E4S  C28  C  CR16  0  -0.375   7.4374  -1.8076  -0.9257
 E4S  C29  C  CR6   0   0.515   7.1521  -0.6867  -0.1734
 E4S  F01  F  F     0  -0.271   7.8918  -0.4136   0.9070
 E4S  N01  N  N     0  -0.519   1.6193   2.3420  -0.6174
 E4S  N02  N  N     0  -0.479  -2.1629  -4.4150  -0.4282
 E4S  N03  N  NH2   0  -0.829  -4.5230  -4.3153  -0.3441
 E4S  N04  N  NR5   0  -0.665  -3.1286  -2.4039  -0.1887
 E4S  N05  N  NT    0  -0.472  -7.1868   1.4874   0.0798
 E4S  N06  N  NC1   0  -0.852   5.8463   1.3340   0.2689
 E4S  O01  O  O2    0  -0.409   3.5374   3.3979   0.0355
 E4S  O02  O  O2    0  -0.535  -9.0405   3.5870   0.5815
 E4S  O03  O  OS    0  -0.535   4.9271   2.3274   2.3660
 E4S  O04  O  OS    0  -0.682   4.9104  -0.1687   2.1307
 E4S  S01  S  S     0   1.380   4.7790   1.1497   1.5369
 E4S  H03  H  HCH3  0   0.268   2.1413   4.9303  -0.1927
 E4S  H02  H  HCH3  0   0.296   3.8506   5.3126  -0.4857
 E4S  H01  H  HCH3  0   0.252   2.9240   4.3940  -1.6930
 E4S  H04  H  HCR6  0   0.306   2.7852  -0.8548   1.1721
 E4S  H05  H  HCR6  0   0.269  -0.0413   1.3090  -1.2103
 E4S  H06  H  HCR6  0   0.274  -1.4915  -0.0590   0.0634
 E4S  H08  H  HCR6  0   0.259   0.6582  -4.5366  -0.4806
 E4S  H07  H  HCR6  0   0.258   2.0294  -2.5058  -0.3184
 E4S  H11  H  HCR6  0   0.265  -3.6281  -0.5118  -1.9869
 E4S  H13  H  HCR6  0   0.283  -5.3377   1.1836  -1.8788
 E4S  H14  H  HCR6  0   0.286  -6.6411  -0.4195   1.9094
 E4S  H12  H  HCR6  0   0.273  -4.9063  -2.0885   1.7776
 E4S  H15  H  HCH2  0   0.235  -6.4289   2.8593  -1.3382
 E4S  H16  H  HCH2  0   0.193  -6.3167   3.3955   0.3345
 E4S  H20  H  HCH2  0   0.232  -8.0416   4.6312  -0.8371
 E4S  H19  H  HCH2  0   0.203  -8.8005   3.1439  -1.4239
 E4S  H22  H  HCH2  0   0.286  -9.9191   1.7639   0.1728
 E4S  H21  H  HCH2  0   0.254  -9.9393   2.3003   1.8597
 E4S  H17  H  HCH2  0   0.270  -7.5822   1.8221   2.1359
 E4S  H18  H  HCH2  0   0.244  -8.3994   0.4302   1.4192
 E4S  H24  H  HCR6  0   0.266   4.5759   0.5867  -1.9246
 E4S  H25  H  HCR6  0   0.274   5.0221  -1.4414  -3.2731
 E4S  H26  H  HCR6  0   0.275   6.8700  -2.9591  -2.6350
 E4S  H27  H  HCR6  0   0.238   8.2491  -2.4626  -0.6392
 E4S  H09  H  HNH2  0   0.409  -5.3035  -3.7366  -0.6065
 E4S  H10  H  HNH2  0   0.358  -4.5692  -5.2589  -0.6881
 E4S  H23  H  HNC1  0   0.407   6.6269   1.9301   0.5188

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
 E4S  N02  C13  aromatic  1.309  0.020  1.309
 E4S  N02  C10  aromatic  1.369  0.020  1.369
 E4S  N03  C13  single    1.352  0.020  1.352
 E4S  C13  N04  aromatic  1.372  0.020  1.372
 E4S  C11  C10  aromatic  1.384  0.020  1.384
 E4S  C11  C12  aromatic  1.386  0.020  1.386
 E4S  C10  C09  aromatic  1.403  0.020  1.403
 E4S  N04  C09  aromatic  1.383  0.020  1.383
 E4S  N04  C14  single    1.415  0.020  1.415
 E4S  C15  C14  aromatic  1.391  0.020  1.391
 E4S  C15  C16  aromatic  1.381  0.020  1.381
 E4S  C12  C07  aromatic  1.402  0.020  1.402
 E4S  C09  C08  aromatic  1.379  0.020  1.379
 E4S  C14  C19  aromatic  1.385  0.020  1.385
 E4S  C16  C17  aromatic  1.411  0.020  1.411
 E4S  C07  C08  aromatic  1.397  0.020  1.397
 E4S  C07  C05  single    1.471  0.020  1.471
 E4S  C06  C05  aromatic  1.391  0.020  1.391
 E4S  C06  N01  aromatic  1.328  0.020  1.328
 E4S  C05  C04  aromatic  1.401  0.020  1.401
 E4S  C17  N05  single    1.387  0.020  1.387
 E4S  C17  C18  aromatic  1.406  0.020  1.406
 E4S  C19  C18  aromatic  1.385  0.020  1.385
 E4S  C22  C23  single    1.517  0.020  1.517
 E4S  C22  O02  single    1.405  0.020  1.405
 E4S  N01  C02  aromatic  1.317  0.020  1.317
 E4S  C23  N05  single    1.453  0.020  1.453
 E4S  N05  C20  single    1.461  0.020  1.461
 E4S  C04  C03  aromatic  1.380  0.020  1.380
 E4S  O02  C21  single    1.406  0.020  1.406
 E4S  C02  C03  aromatic  1.406  0.020  1.406
 E4S  C02  O01  single    1.318  0.020  1.318
 E4S  C03  S01  single    1.767  0.020  1.767
 E4S  C20  C21  single    1.515  0.020  1.515
 E4S  O01  C01  single    1.424  0.020  1.424
 E4S  O03  S01  double    1.448  0.020  1.448
 E4S  S01  N06  single    1.668  0.020  1.668
 E4S  S01  O04  double    1.452  0.020  1.452
 E4S  N06  C24  single    1.415  0.020  1.415
 E4S  C25  C24  aromatic  1.390  0.020  1.390
 E4S  C25  C26  aromatic  1.388  0.020  1.388
 E4S  C24  C29  aromatic  1.391  0.020  1.391
 E4S  C26  C27  aromatic  1.388  0.020  1.388
 E4S  C29  F01  single    1.338  0.020  1.338
 E4S  C29  C28  aromatic  1.380  0.020  1.380
 E4S  C27  C28  aromatic  1.388  0.020  1.388
 E4S  C01  H03  single    0.970  0.020  1.090
 E4S  C01  H02  single    0.970  0.020  1.090
 E4S  C01  H01  single    0.970  0.020  1.090
 E4S  C04  H04  single    0.930  0.020  1.080
 E4S  C06  H05  single    0.930  0.020  1.080
 E4S  C08  H06  single    0.930  0.020  1.080
 E4S  C11  H08  single    0.930  0.020  1.080
 E4S  C12  H07  single    0.930  0.020  1.080
 E4S  C15  H11  single    0.930  0.020  1.080
 E4S  C16  H13  single    0.930  0.020  1.080
 E4S  C18  H14  single    0.930  0.020  1.080
 E4S  C19  H12  single    0.930  0.020  1.080
 E4S  C20  H15  single    0.970  0.020  1.090
 E4S  C20  H16  single    0.970  0.020  1.090
 E4S  C21  H20  single    0.970  0.020  1.090
 E4S  C21  H19  single    0.970  0.020  1.090
 E4S  C22  H22  single    0.970  0.020  1.090
 E4S  C22  H21  single    0.970  0.020  1.090
 E4S  C23  H17  single    0.970  0.020  1.090
 E4S  C23  H18  single    0.970  0.020  1.090
 E4S  C25  H24  single    0.930  0.020  1.080
 E4S  C26  H25  single    0.930  0.020  1.080
 E4S  C27  H26  single    0.930  0.020  1.080
 E4S  C28  H27  single    0.930  0.020  1.080
 E4S  N03  H09  single    0.890  0.020  1.040
 E4S  N03  H10  single    0.890  0.020  1.040
 E4S  N06  H23  single    0.890  0.020  1.040

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
 E4S  H01  C01  H02  109.63  3.000
 E4S  H01  C01  H03  109.12  3.000
 E4S  H02  C01  H03  109.43  3.000
 E4S  H01  C01  O01  111.61  3.000
 E4S  H02  C01  O01  105.55  3.000
 E4S  H03  C01  O01  111.44  3.000
 E4S  O01  C02  N01  120.23  3.000
 E4S  O01  C02  C03  118.09  3.000
 E4S  N01  C02  C03  121.67  3.000
 E4S  S01  C03  C04  119.63  3.000
 E4S  S01  C03  C02  121.70  3.000
 E4S  C04  C03  C02  118.67  3.000
 E4S  H04  C04  C05  120.34  3.000
 E4S  H04  C04  C03  119.55  3.000
 E4S  C05  C04  C03  120.11  3.000
 E4S  C07  C05  C06  121.73  3.000
 E4S  C06  C05  C04  115.86  3.000
 E4S  C07  C05  C04  122.40  3.000
 E4S  H05  C06  N01  115.42  3.000
 E4S  H05  C06  C05  119.92  3.000
 E4S  N01  C06  C05  124.65  3.000
 E4S  C12  C07  C08  119.91  3.000
 E4S  C08  C07  C05  120.21  3.000
 E4S  C12  C07  C05  119.88  3.000
 E4S  H06  C08  C09  121.54  3.000
 E4S  H06  C08  C07  121.19  3.000
 E4S  C09  C08  C07  117.25  3.000
 E4S  N04  C09  C10  104.71  3.000
 E4S  N04  C09  C08  131.94  3.000
 E4S  C10  C09  C08  123.34  3.000
 E4S  N02  C10  C11  130.13  3.000
 E4S  C11  C10  C09  118.96  3.000
 E4S  N02  C10  C09  110.91  3.000
 E4S  H08  C11  C12  120.54  3.000
 E4S  H08  C11  C10  120.84  3.000
 E4S  C12  C11  C10  118.61  3.000
 E4S  H07  C12  C11  118.64  3.000
 E4S  H07  C12  C07  119.42  3.000
 E4S  C11  C12  C07  121.92  3.000
 E4S  N04  C13  N03  121.02  3.000
 E4S  N04  C13  N02  113.63  3.000
 E4S  N03  C13  N02  125.29  3.000
 E4S  N04  C14  C19  120.93  3.000
 E4S  C19  C14  C15  118.90  3.000
 E4S  N04  C14  C15  120.16  3.000
 E4S  H11  C15  C16  119.37  3.000
 E4S  H11  C15  C14  119.93  3.000
 E4S  C16  C15  C14  120.70  3.000
 E4S  H13  C16  C17  121.00  3.000
 E4S  H13  C16  C15  117.49  3.000
 E4S  C17  C16  C15  121.46  3.000
 E4S  N05  C17  C18  121.39  3.000
 E4S  C18  C17  C16  116.70  3.000
 E4S  N05  C17  C16  121.87  3.000
 E4S  H14  C18  C19  117.37  3.000
 E4S  H14  C18  C17  121.06  3.000
 E4S  C19  C18  C17  121.56  3.000
 E4S  H12  C19  C18  119.25  3.000
 E4S  H12  C19  C14  120.07  3.000
 E4S  C18  C19  C14  120.68  3.000
 E4S  H16  C20  H15  107.38  3.000
 E4S  H16  C20  N05  110.42  3.000
 E4S  H15  C20  N05  111.36  3.000
 E4S  H16  C20  C21  109.73  3.000
 E4S  H15  C20  C21  106.97  3.000
 E4S  N05  C20  C21  110.85  3.000
 E4S  H19  C21  H20  107.87  3.000
 E4S  H19  C21  O02  110.64  3.000
 E4S  H20  C21  O02  107.77  3.000
 E4S  H19  C21  C20  109.33  3.000
 E4S  H20  C21  C20  109.25  3.000
 E4S  O02  C21  C20  111.88  3.000
 E4S  H21  C22  H22  107.95  3.000
 E4S  H21  C22  O02  107.77  3.000
 E4S  H22  C22  O02  110.48  3.000
 E4S  H21  C22  C23  109.27  3.000
 E4S  H22  C22  C23  109.02  3.000
 E4S  O02  C22  C23  112.26  3.000
 E4S  H18  C23  H17  107.51  3.000
 E4S  H18  C23  N05  109.95  3.000
 E4S  H17  C23  N05  111.61  3.000
 E4S  H18  C23  C22  106.85  3.000
 E4S  H17  C23  C22  110.03  3.000
 E4S  N05  C23  C22  110.73  3.000
 E4S  N06  C24  C29  121.34  3.000
 E4S  C29  C24  C25  118.24  3.000
 E4S  N06  C24  C25  120.42  3.000
 E4S  H24  C25  C26  120.51  3.000
 E4S  H24  C25  C24  118.83  3.000
 E4S  C26  C25  C24  120.66  3.000
 E4S  H25  C26  C27  120.23  3.000
 E4S  H25  C26  C25  119.94  3.000
 E4S  C27  C26  C25  119.83  3.000
 E4S  H26  C27  C28  119.41  3.000
 E4S  H26  C27  C26  120.17  3.000
 E4S  C28  C27  C26  120.41  3.000
 E4S  H27  C28  C29  120.18  3.000
 E4S  H27  C28  C27  121.00  3.000
 E4S  C29  C28  C27  118.82  3.000
 E4S  F01  C29  C28  119.47  3.000
 E4S  C28  C29  C24  122.03  3.000
 E4S  F01  C29  C24  118.49  3.000
 E4S  C06  N01  C02  119.05  3.000
 E4S  C13  N02  C10  104.64  3.000
 E4S  H10  N03  H09  114.51  3.000
 E4S  H10  N03  C13  115.43  3.000
 E4S  H09  N03  C13  117.98  3.000
 E4S  C14  N04  C13  127.07  3.000
 E4S  C14  N04  C09  126.74  3.000
 E4S  C13  N04  C09  106.10  3.000
 E4S  C23  N05  C20  111.90  3.000
 E4S  C20  N05  C17  119.67  3.000
 E4S  C23  N05  C17  117.80  3.000
 E4S  H23  N06  S01  111.74  3.000
 E4S  H23  N06  C24  117.33  3.000
 E4S  S01  N06  C24  117.31  3.000
 E4S  C02  O01  C01  118.31  3.000
 E4S  C22  O02  C21  109.89  3.000
 E4S  O04  S01  O03  119.68  3.000
 E4S  O04  S01  N06  110.70  3.000
 E4S  O03  S01  N06  106.26  3.000
 E4S  O04  S01  C03  106.81  3.000
 E4S  N06  S01  C03  101.03  3.000
 E4S  O03  S01  C03  110.81  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
 E4S  CONST_01  C05  C06  N01  C02     0.00   0.0  0
 E4S  CONST_02  C05  C04  C03  C02     0.00   0.0  0
 E4S  CONST_03  C07  C05  C04  C03   180.00   0.0  0
 E4S  CONST_04  C06  C05  C04  C03     0.00   0.0  0
 E4S  CONST_05  C06  N01  C02  C03     0.00   0.0  0
 E4S  CONST_08  N01  C06  C05  C04     0.00   0.0  0
 E4S  CONST_09  N01  C02  C03  C04     0.00   0.0  0
 E4S  CONST_10  C11  C12  C07  C05   180.00   0.0  0
 E4S  CONST_11  C09  C08  C07  C05   180.00   0.0  0
 E4S  CONST_14  C10  C11  C12  C07     0.00   0.0  0
 E4S  CONST_15  C10  C09  C08  C07     0.00   0.0  0
 E4S  CONST_16  N04  C09  C08  C07   180.00   0.0  0
 E4S  CONST_17  N01  C06  C05  C07   180.00   0.0  0
 E4S  CONST_18  N02  C10  C09  C08   180.00   0.0  0
 E4S  CONST_19  C11  C10  C09  C08     0.00   0.0  0
 E4S  CONST_20  C13  N04  C09  C08   180.00   0.0  0
 E4S  CONST_21  C14  N04  C09  C08     0.00   0.0  0
 E4S  CONST_22  C11  C12  C07  C08     0.00   0.0  0
 E4S  CONST_23  C13  N02  C10  C09     0.00   0.0  0
 E4S  CONST_24  C12  C11  C10  C09     0.00   0.0  0
 E4S  CONST_25  N02  C13  N04  C09     0.00   0.0  0
 E4S  CONST_28  C12  C07  C08  C09     0.00   0.0  0
 E4S  CONST_29  N04  C13  N02  C10     0.00   0.0  0
 E4S  CONST_30  C13  N04  C09  C10     0.00   0.0  0
 E4S  CONST_31  C14  N04  C09  C10   180.00   0.0  0
 E4S  CONST_32  C13  N02  C10  C11   180.00   0.0  0
 E4S  CONST_33  N04  C09  C10  C11   180.00   0.0  0
 E4S  CONST_34  N02  C10  C11  C12   180.00   0.0  0
 E4S  CONST_37  N02  C13  N04  C14   180.00   0.0  0
 E4S  CONST_38  C17  C16  C15  C14     0.00   0.0  0
 E4S  CONST_39  C17  C18  C19  C14     0.00   0.0  0
 E4S  CONST_40  C18  C19  C14  C15     0.00   0.0  0
 E4S  CONST_41  C18  C17  C16  C15     0.00   0.0  0
 E4S  CONST_42  N04  C14  C15  C16   180.00   0.0  0
 E4S  CONST_43  C19  C14  C15  C16     0.00   0.0  0
 E4S  CONST_44  C19  C18  C17  C16     0.00   0.0  0
 E4S  CONST_45  N04  C14  C19  C18   180.00   0.0  0
 E4S  CONST_46  C27  C26  C25  C24     0.00   0.0  0
 E4S  CONST_47  C27  C28  C29  C24     0.00   0.0  0
 E4S  CONST_48  C28  C29  C24  C25     0.00   0.0  0
 E4S  CONST_49  C28  C27  C26  C25     0.00   0.0  0
 E4S  CONST_50  C29  C24  C25  C26     0.00   0.0  0
 E4S  CONST_51  C29  C28  C27  C26     0.00   0.0  0
 E4S  CONST_52  N04  C09  C10  N02     0.00   0.0  0
 E4S  CONST_53  N05  C17  C16  C15   180.00   0.0  0
 E4S  CONST_54  N05  C17  C18  C19   180.00   0.0  0
 E4S  CONST_55  O01  C02  C03  C04   180.00   0.0  0
 E4S  CONST_56  S01  C03  C04  C05   180.00   0.0  0
 E4S  CONST_57  O01  C02  N01  C06   180.00   0.0  0
 E4S  CONST_58  N03  C13  N04  C09   180.00   0.0  0
 E4S  CONST_59  N03  C13  N02  C10   180.00   0.0  0
 E4S  CONST_60  N03  C13  N04  C14     0.00   0.0  0
 E4S  CONST_61  F01  C29  C24  C25   180.00   0.0  0
 E4S  CONST_62  N06  C24  C25  C26   180.00   0.0  0
 E4S  CONST_63  F01  C29  C28  C27   180.00   0.0  0
 E4S  CONST_64  N06  C24  C29  C28   180.00   0.0  0
 E4S  CONST_65  S01  C03  C02  N01   180.00   0.0  0
 E4S  CONST_66  H05  C06  N01  C02   180.00   0.0  0
 E4S  CONST_67  H04  C04  C03  C02   180.00   0.0  0
 E4S  CONST_68  H07  C12  C07  C05     0.00   0.0  0
 E4S  CONST_69  H06  C08  C07  C05     0.00   0.0  0
 E4S  CONST_70  H08  C11  C12  C07   180.00   0.0  0
 E4S  CONST_71  H13  C16  C15  C14   180.00   0.0  0
 E4S  CONST_72  H14  C18  C19  C14   180.00   0.0  0
 E4S  CONST_73  H12  C19  C14  C15   180.00   0.0  0
 E4S  CONST_74  H11  C15  C16  C17   180.00   0.0  0
 E4S  CONST_75  H25  C26  C25  C24   180.00   0.0  0
 E4S  CONST_76  H27  C28  C29  C24   180.00   0.0  0
 E4S  CONST_77  H26  C27  C26  C25   180.00   0.0  0
 E4S  CONST_78  H24  C25  C26  C27   180.00   0.0  0
 E4S  Var_01    C23  N05  C17  C16   178.85  30.0  2
 E4S  Var_02    C22  C23  N05  C17  -164.83  30.0  1
 E4S  Var_03    C21  C20  N05  C17   165.29  30.0  1
 E4S  Var_04    C23  C22  O02  C21    59.48  30.0  1
 E4S  Var_05    O02  C22  C23  N05   -55.30  30.0  1
 E4S  Var_06    O02  C21  C20  N05    55.47  30.0  1
 E4S  Var_07    H20  C21  O02  C22  -179.60  30.0  1
 E4S  Var_08    N01  C02  O01  C01     1.33  30.0  1
 E4S  Var_09    O03  S01  C03  C02    46.25  30.0  2
 E4S  Var_10    C24  N06  S01  C03   -78.73  30.0  3
 E4S  Var_11    H03  C01  O01  C02    61.13  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
 E4S  plan-1  C02  0.020
 E4S  plan-1  C03  0.020
 E4S  plan-1  C04  0.020
 E4S  plan-1  C05  0.020
 E4S  plan-1  C06  0.020
 E4S  plan-1  C07  0.020
 E4S  plan-1  N01  0.020
 E4S  plan-1  O01  0.020
 E4S  plan-1  S01  0.020
 E4S  plan-1  H04  0.020
 E4S  plan-1  H05  0.020
 E4S  plan-2  C14  0.020
 E4S  plan-2  C15  0.020
 E4S  plan-2  C16  0.020
 E4S  plan-2  C17  0.020
 E4S  plan-2  C18  0.020
 E4S  plan-2  C19  0.020
 E4S  plan-2  N04  0.020
 E4S  plan-2  N05  0.020
 E4S  plan-2  H11  0.020
 E4S  plan-2  H13  0.020
 E4S  plan-2  H14  0.020
 E4S  plan-2  H12  0.020
 E4S  plan-3  C24  0.020
 E4S  plan-3  C25  0.020
 E4S  plan-3  C26  0.020
 E4S  plan-3  C27  0.020
 E4S  plan-3  C28  0.020
 E4S  plan-3  C29  0.020
 E4S  plan-3  F01  0.020
 E4S  plan-3  N06  0.020
 E4S  plan-3  H24  0.020
 E4S  plan-3  H25  0.020
 E4S  plan-3  H26  0.020
 E4S  plan-3  H27  0.020
 E4S  plan-4  C05  0.020
 E4S  plan-4  C07  0.020
 E4S  plan-4  C08  0.020
 E4S  plan-4  C09  0.020
 E4S  plan-4  C10  0.020
 E4S  plan-4  C11  0.020
 E4S  plan-4  C12  0.020
 E4S  plan-4  C13  0.020
 E4S  plan-4  C14  0.020
 E4S  plan-4  N02  0.020
 E4S  plan-4  N03  0.020
 E4S  plan-4  N04  0.020
 E4S  plan-4  H06  0.020
 E4S  plan-4  H08  0.020
 E4S  plan-4  H07  0.020
 E4S  plan-5  C13  0.020
 E4S  plan-5  N03  0.020
 E4S  plan-5  H09  0.020
 E4S  plan-5  H10  0.020
 E4S  plan-6  C24  0.020
 E4S  plan-6  N06  0.020
 E4S  plan-6  S01  0.020
 E4S  plan-6  H23  0.020

