# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun May 24 21:33:53 2020
#   Inital geometry file: a 163 line input string
#   Ligand name: [(2S,5R,6R)-4-[(2S)-1-(tert-butylsulfonyl)butan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@@H](C[S](=O)(=O)C(C)(C)C)N1[C@@H]([C@H](O[C@@H](CC(O)=O)C1=O)c2cccc(Cl)c2)c3ccc(Cl)cc3
#
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
 2U7  2U7  '[(2S,5R,6R)-4-[(2S)-1-(tert-butylsulfonyl)butan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid'  ligand  66  36  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_2U7
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
 2U7  C16  C   CR16   0  -0.246   3.5823  -0.2234  -0.6382
 2U7  C15  C   CR6    0  -0.023   4.8942   0.1156  -0.3492
 2U7  CL2  CL  CL     0  -0.129   5.7606   1.1423  -1.4454
 2U7  C14  C   CR16   0  -0.225   5.5268  -0.3513   0.7912
 2U7  C13  C   CR16   0  -0.245   4.8162  -1.1723   1.6559
 2U7  C12  C   CR16   0  -0.299   3.4995  -1.5145   1.3871
 2U7  C6   C   CR6    0   0.106   2.8773  -1.0412   0.2357
 2U7  C2   C   CH1    0  -0.014   1.4355  -1.3646  -0.0509
 2U7  O1   O   O2     0  -0.484   1.1666  -2.6838   0.3121
 2U7  C3   C   CH1    0  -0.088  -0.1046  -3.0767  -0.1496
 2U7  C22  C   CH2    0  -0.613  -0.3163  -4.5189   0.2572
 2U7  C23  C   C      0   0.422   0.6626  -5.4895  -0.4334
 2U7  O4   O   OC    -1  -0.615   0.9920  -6.4973   0.2212
 2U7  O3   O   O      0  -0.608   1.0038  -5.2128  -1.5998
 2U7  C4   C   C      0   0.580  -1.2011  -2.1643   0.3837
 2U7  O2   O   O      0  -0.483  -2.3531  -2.5612   0.4221
 2U7  N1   N   NT     0  -0.495  -0.8471  -0.9212   0.8098
 2U7  C17  C   CH1    0  -0.098  -1.8338  -0.1767   1.5988
 2U7  C19  C   CH2    0  -0.452  -1.2801   0.2677   2.9566
 2U7  C21  C   CH3    0  -0.666  -0.8185  -0.8988   3.8182
 2U7  C18  C   CH2    0  -0.605  -2.4698   1.0160   0.8766
 2U7  S1   S   S      0   1.235  -3.6105   0.5192  -0.4233
 2U7  O5   O   OS     0  -0.671  -2.8701  -0.1045  -1.5236
 2U7  O6   O   OS     0  -0.685  -4.6842  -0.2560   0.2061
 2U7  C20  C   CT     0  -0.265  -4.3459   2.0756  -1.0573
 2U7  C25  C   CH3    0  -0.646  -3.2544   2.9299  -1.6901
 2U7  C26  C   CH3    0  -0.648  -5.3600   1.6342  -2.1133
 2U7  C24  C   CH3    0  -0.654  -5.0452   2.8082   0.0809
 2U7  C1   C   CH1    0  -0.158   0.5220  -0.4116   0.7411
 2U7  C5   C   CR6    0   0.111   0.6280   0.9622   0.1232
 2U7  C7   C   CR16   0  -0.298   0.1714   1.2007  -1.1702
 2U7  C8   C   CR16   0  -0.198   0.3216   2.4454  -1.7573
 2U7  C9   C   CR6    0  -0.047   0.9363   3.4615  -1.0400
 2U7  CL1  CL  CL     0  -0.127   1.1122   5.0254  -1.7649
 2U7  C10  C   CR16   0  -0.200   1.4085   3.2469   0.2434
 2U7  C11  C   CR16   0  -0.292   1.2516   1.9918   0.8144
 2U7  H1   H   HCR6   0   0.275   3.1091   0.1482  -1.5378
 2U7  H2   H   HCR6   0   0.281   6.5527  -0.0829   1.0031
 2U7  H3   H   HCR6   0   0.270   5.2986  -1.5457   2.5493
 2U7  H4   H   HCR6   0   0.262   2.9634  -2.1499   2.0802
 2U7  H5   H   HCH1   0   0.253   1.2501  -1.2292  -1.1275
 2U7  H6   H   HCH1   0   0.249  -0.1373  -3.0151  -1.2483
 2U7  H7   H   HCH2   0   0.226  -0.2547  -4.6147   1.3444
 2U7  H8   H   HCH2   0   0.253  -1.3297  -4.8171  -0.0223
 2U7  H10  H   HCH1   0   0.289  -2.6369  -0.8806   1.8137
 2U7  H11  H   HCH2   0   0.237  -0.4854   1.0083   2.8412
 2U7  H12  H   HCH2   0   0.258  -2.0894   0.7864   3.4745
 2U7  H13  H   HCH3   0   0.231  -1.6299  -1.6111   3.9767
 2U7  H14  H   HCH3   0   0.223   0.0144  -1.4487   3.3778
 2U7  H15  H   HCH3   0   0.244  -0.4920  -0.5452   4.7957
 2U7  H16  H   HCH2   0   0.309  -3.0717   1.5761   1.5930
 2U7  H17  H   HCH2   0   0.306  -1.7423   1.6974   0.4445
 2U7  H18  H   HCH3   0   0.252  -2.7538   2.4107  -2.5060
 2U7  H19  H   HCH3   0   0.259  -3.7151   3.8297  -2.1001
 2U7  H20  H   HCH3   0   0.245  -2.5001   3.2529  -0.9720
 2U7  H21  H   HCH3   0   0.252  -6.1612   1.0324  -1.6857
 2U7  H22  H   HCH3   0   0.257  -5.8101   2.5274  -2.5475
 2U7  H23  H   HCH3   0   0.252  -4.8920   1.0726  -2.9211
 2U7  H24  H   HCH3   0   0.249  -4.3469   3.1992   0.8211
 2U7  H25  H   HCH3   0   0.260  -5.5816   3.6619  -0.3361
 2U7  H26  H   HCH3   0   0.254  -5.7737   2.1753   0.5859
 2U7  H27  H   HCH1   0   0.270   0.9238  -0.3525   1.7578
 2U7  H28  H   HCR6   0   0.277  -0.3336   0.4197  -1.7233
 2U7  H29  H   HCR6   0   0.283  -0.0427   2.6244  -2.7597
 2U7  H30  H   HCR6   0   0.282   1.8919   4.0416   0.7949
 2U7  H31  H   HCR6   0   0.266   1.6270   1.8190   1.8158

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
 2U7  O3   C23  deloc     1.246  0.020  1.246
 2U7  O4   C23  deloc     1.246  0.020  1.246
 2U7  C23  C22  single    1.542  0.020  1.542
 2U7  CL2  C15  single    1.734  0.020  1.734
 2U7  C22  C3   single    1.513  0.020  1.513
 2U7  C3   O1   single    1.408  0.020  1.408
 2U7  C3   C4   single    1.523  0.020  1.523
 2U7  C15  C16  aromatic  1.385  0.020  1.385
 2U7  C15  C14  aromatic  1.385  0.020  1.385
 2U7  C16  C6   aromatic  1.389  0.020  1.389
 2U7  O1   C2   single    1.394  0.020  1.394
 2U7  C14  C13  aromatic  1.388  0.020  1.388
 2U7  C6   C2   single    1.505  0.020  1.505
 2U7  C6   C12  aromatic  1.392  0.020  1.392
 2U7  C2   C1   single    1.539  0.020  1.539
 2U7  C13  C12  aromatic  1.387  0.020  1.387
 2U7  C4   O2   double    1.219  0.020  1.219
 2U7  C4   N1   single    1.361  0.020  1.361
 2U7  C7   C8   aromatic  1.384  0.020  1.384
 2U7  C7   C5   aromatic  1.392  0.020  1.392
 2U7  C8   C9   aromatic  1.387  0.020  1.387
 2U7  C1   N1   single    1.462  0.020  1.462
 2U7  C1   C5   single    1.510  0.020  1.510
 2U7  N1   C17  single    1.466  0.020  1.466
 2U7  C5   C11  aromatic  1.388  0.020  1.388
 2U7  C19  C17  single    1.532  0.020  1.532
 2U7  C19  C21  single    1.522  0.020  1.522
 2U7  C9   CL1  single    1.733  0.020  1.733
 2U7  C9   C10  aromatic  1.384  0.020  1.384
 2U7  O5   S1   double    1.466  0.020  1.466
 2U7  C17  C18  single    1.532  0.020  1.532
 2U7  C26  C20  single    1.529  0.020  1.529
 2U7  C11  C10  aromatic  1.388  0.020  1.388
 2U7  C18  S1   single    1.799  0.020  1.799
 2U7  S1   C20  single    1.834  0.020  1.834
 2U7  S1   O6   double    1.466  0.020  1.466
 2U7  C20  C25  single    1.524  0.020  1.524
 2U7  C20  C24  single    1.524  0.020  1.524
 2U7  C16  H1   single    0.930  0.020  1.080
 2U7  C14  H2   single    0.930  0.020  1.080
 2U7  C13  H3   single    0.930  0.020  1.080
 2U7  C12  H4   single    0.930  0.020  1.080
 2U7  C2   H5   single    0.970  0.020  1.090
 2U7  C3   H6   single    0.970  0.020  1.090
 2U7  C22  H7   single    0.970  0.020  1.090
 2U7  C22  H8   single    0.970  0.020  1.090
 2U7  C17  H10  single    0.970  0.020  1.090
 2U7  C19  H11  single    0.970  0.020  1.090
 2U7  C19  H12  single    0.970  0.020  1.090
 2U7  C21  H13  single    0.970  0.020  1.090
 2U7  C21  H14  single    0.970  0.020  1.090
 2U7  C21  H15  single    0.970  0.020  1.090
 2U7  C18  H16  single    0.970  0.020  1.090
 2U7  C18  H17  single    0.970  0.020  1.090
 2U7  C25  H18  single    0.970  0.020  1.090
 2U7  C25  H19  single    0.970  0.020  1.090
 2U7  C25  H20  single    0.970  0.020  1.090
 2U7  C26  H21  single    0.970  0.020  1.090
 2U7  C26  H22  single    0.970  0.020  1.090
 2U7  C26  H23  single    0.970  0.020  1.090
 2U7  C24  H24  single    0.970  0.020  1.090
 2U7  C24  H25  single    0.970  0.020  1.090
 2U7  C24  H26  single    0.970  0.020  1.090
 2U7  C1   H27  single    0.970  0.020  1.090
 2U7  C7   H28  single    0.930  0.020  1.080
 2U7  C8   H29  single    0.930  0.020  1.080
 2U7  C10  H30  single    0.930  0.020  1.080
 2U7  C11  H31  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
 2U7  H1   C16  C6   120.21  3.000
 2U7  H1   C16  C15  120.23  3.000
 2U7  C6   C16  C15  119.57  3.000
 2U7  C14  C15  CL2  119.46  3.000
 2U7  C14  C15  C16  121.45  3.000
 2U7  CL2  C15  C16  119.09  3.000
 2U7  H2   C14  C13  120.69  3.000
 2U7  H2   C14  C15  120.72  3.000
 2U7  C13  C14  C15  118.59  3.000
 2U7  H3   C13  C12  119.89  3.000
 2U7  H3   C13  C14  119.37  3.000
 2U7  C12  C13  C14  120.75  3.000
 2U7  H4   C12  C6   120.53  3.000
 2U7  H4   C12  C13  119.40  3.000
 2U7  C6   C12  C13  120.06  3.000
 2U7  C2   C6   C12  120.84  3.000
 2U7  C12  C6   C16  119.59  3.000
 2U7  C2   C6   C16  119.53  3.000
 2U7  H5   C2   C1   109.09  3.000
 2U7  H5   C2   O1   109.79  3.000
 2U7  C1   C2   O1   109.71  3.000
 2U7  H5   C2   C6   108.73  3.000
 2U7  C1   C2   C6   109.72  3.000
 2U7  O1   C2   C6   109.78  3.000
 2U7  C3   O1   C2   110.65  3.000
 2U7  H6   C3   C4   107.13  3.000
 2U7  H6   C3   C22  108.51  3.000
 2U7  C4   C3   C22  112.09  3.000
 2U7  H6   C3   O1   109.78  3.000
 2U7  C4   C3   O1   111.59  3.000
 2U7  C22  C3   O1   107.70  3.000
 2U7  H8   C22  H7   106.42  3.000
 2U7  H8   C22  C23  107.60  3.000
 2U7  H7   C22  C23  110.76  3.000
 2U7  H8   C22  C3   108.72  3.000
 2U7  H7   C22  C3   110.06  3.000
 2U7  C23  C22  C3   113.00  3.000
 2U7  O3   C23  O4   126.79  3.000
 2U7  O4   C23  C22  116.21  3.000
 2U7  O3   C23  C22  116.95  3.000
 2U7  N1   C4   O2   122.23  3.000
 2U7  N1   C4   C3   118.00  3.000
 2U7  O2   C4   C3   119.77  3.000
 2U7  C1   N1   C17  118.57  3.000
 2U7  C17  N1   C4   117.20  3.000
 2U7  C1   N1   C4   123.17  3.000
 2U7  H10  C17  C18  106.86  3.000
 2U7  H10  C17  C19  106.20  3.000
 2U7  C18  C17  C19  109.99  3.000
 2U7  H10  C17  N1   105.91  3.000
 2U7  C18  C17  N1   114.89  3.000
 2U7  C19  C17  N1   112.38  3.000
 2U7  H12  C19  H11  105.50  3.000
 2U7  H12  C19  C21  108.69  3.000
 2U7  H11  C19  C21  111.03  3.000
 2U7  H12  C19  C17  106.87  3.000
 2U7  H11  C19  C17  111.46  3.000
 2U7  C21  C19  C17  112.89  3.000
 2U7  H15  C21  H14  107.28  3.000
 2U7  H15  C21  H13  107.72  3.000
 2U7  H14  C21  H13  107.30  3.000
 2U7  H15  C21  C19  110.49  3.000
 2U7  H14  C21  C19  112.91  3.000
 2U7  H13  C21  C19  110.92  3.000
 2U7  H17  C18  H16  107.98  3.000
 2U7  H17  C18  S1   108.08  3.000
 2U7  H16  C18  S1   105.46  3.000
 2U7  H17  C18  C17  113.43  3.000
 2U7  H16  C18  C17  108.62  3.000
 2U7  S1   C18  C17  112.87  3.000
 2U7  C20  S1   O6   107.66  3.000
 2U7  O6   S1   O5   117.85  3.000
 2U7  C20  S1   O5   107.70  3.000
 2U7  O6   S1   C18  107.46  3.000
 2U7  C20  S1   C18  105.64  3.000
 2U7  O5   S1   C18  109.86  3.000
 2U7  C24  C20  C26  110.51  3.000
 2U7  C24  C20  C25  111.68  3.000
 2U7  C26  C20  C25  110.50  3.000
 2U7  C24  C20  S1   109.50  3.000
 2U7  C25  C20  S1   109.39  3.000
 2U7  C26  C20  S1   105.05  3.000
 2U7  H20  C25  H19  107.18  3.000
 2U7  H20  C25  H18  108.46  3.000
 2U7  H19  C25  H18  107.80  3.000
 2U7  H20  C25  C20  112.84  3.000
 2U7  H19  C25  C20  108.42  3.000
 2U7  H18  C25  C20  111.91  3.000
 2U7  H23  C26  H22  107.72  3.000
 2U7  H23  C26  H21  108.79  3.000
 2U7  H22  C26  H21  107.77  3.000
 2U7  H23  C26  C20  112.08  3.000
 2U7  H22  C26  C20  108.20  3.000
 2U7  H21  C26  C20  112.09  3.000
 2U7  H26  C24  H25  107.64  3.000
 2U7  H26  C24  H24  108.79  3.000
 2U7  H25  C24  H24  107.09  3.000
 2U7  H26  C24  C20  111.96  3.000
 2U7  H25  C24  C20  108.44  3.000
 2U7  H24  C24  C20  112.69  3.000
 2U7  H27  C1   C5   107.77  3.000
 2U7  H27  C1   N1   108.59  3.000
 2U7  C5   C1   N1   113.70  3.000
 2U7  H27  C1   C2   107.06  3.000
 2U7  C5   C1   C2   108.12  3.000
 2U7  N1   C1   C2   111.34  3.000
 2U7  C11  C5   C7   118.87  3.000
 2U7  C11  C5   C1   120.17  3.000
 2U7  C7   C5   C1   120.87  3.000
 2U7  H28  C7   C8   118.86  3.000
 2U7  H28  C7   C5   120.28  3.000
 2U7  C8   C7   C5   120.83  3.000
 2U7  H29  C8   C9   120.49  3.000
 2U7  H29  C8   C7   120.36  3.000
 2U7  C9   C8   C7   119.16  3.000
 2U7  C10  C9   CL1  119.55  3.000
 2U7  C10  C9   C8   121.13  3.000
 2U7  CL1  C9   C8   119.32  3.000
 2U7  H30  C10  C11  120.36  3.000
 2U7  H30  C10  C9   120.75  3.000
 2U7  C11  C10  C9   118.89  3.000
 2U7  H31  C11  C10  119.04  3.000
 2U7  H31  C11  C5   119.85  3.000
 2U7  C10  C11  C5   121.12  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
 2U7  CONST_01  C13  C14  C15  C16     0.00   0.0  0
 2U7  CONST_02  C13  C12  C6   C16     0.00   0.0  0
 2U7  CONST_03  C12  C6   C16  C15     0.00   0.0  0
 2U7  CONST_04  C12  C13  C14  C15     0.00   0.0  0
 2U7  CONST_05  C6   C16  C15  C14     0.00   0.0  0
 2U7  CONST_06  C6   C12  C13  C14     0.00   0.0  0
 2U7  CONST_07  C9   C8   C7   C5      0.00   0.0  0
 2U7  CONST_08  C9   C10  C11  C5      0.00   0.0  0
 2U7  CONST_09  C10  C9   C8   C7      0.00   0.0  0
 2U7  CONST_10  C10  C11  C5   C7      0.00   0.0  0
 2U7  CONST_11  C11  C5   C7   C8      0.00   0.0  0
 2U7  CONST_12  C11  C10  C9   C8      0.00   0.0  0
 2U7  CONST_13  C2   C6   C16  C15   180.00   0.0  0
 2U7  CONST_14  C2   C6   C12  C13   180.00   0.0  0
 2U7  CONST_15  C8   C7   C5   C1    180.00   0.0  0
 2U7  CONST_16  C10  C11  C5   C1    180.00   0.0  0
 2U7  CONST_17  C1   N1   C4   C3      0.00   0.0  0
 2U7  CONST_18  C6   C16  C15  CL2   180.00   0.0  0
 2U7  CONST_19  C13  C14  C15  CL2   180.00   0.0  0
 2U7  CONST_20  CL1  C9   C8   C7    180.00   0.0  0
 2U7  CONST_21  C11  C10  C9   CL1   180.00   0.0  0
 2U7  CONST_22  C17  N1   C4   C3    180.00   0.0  0
 2U7  CONST_23  C1   N1   C4   O2    180.00   0.0  0
 2U7  CONST_24  H2   C14  C15  C16   180.00   0.0  0
 2U7  CONST_25  H4   C12  C6   C16   180.00   0.0  0
 2U7  CONST_26  H3   C13  C14  C15   180.00   0.0  0
 2U7  CONST_27  H1   C16  C15  C14   180.00   0.0  0
 2U7  CONST_28  H28  C7   C5   C1      0.00   0.0  0
 2U7  CONST_29  H31  C11  C5   C1      0.00   0.0  0
 2U7  CONST_30  H29  C8   C7   C5    180.00   0.0  0
 2U7  CONST_31  H30  C10  C11  C5    180.00   0.0  0
 2U7  CONST_32  C17  N1   C4   O2      0.00   0.0  0
 2U7  Var_01    O3   C23  C22  C3    -34.22  30.0  2
 2U7  Var_02    O5   S1   C18  C17   -68.40  30.0  3
 2U7  Var_03    C26  C20  S1   C18  -177.39  30.0  3
 2U7  Var_04    H13  C21  C19  C17   -57.04  30.0  3
 2U7  Var_05    H21  C26  C20  S1     62.93  30.0  3
 2U7  Var_06    H18  C25  C20  S1     58.77  30.0  3
 2U7  Var_07    H24  C24  C20  S1     68.70  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
 2U7  chir_01  C2   O1  C6   C1   positiv
 2U7  chir_02  C3   O1  C4   C22  positiv
 2U7  chir_03  C17  N1  C19  C18  negativ
 2U7  chir_04  C1   N1  C5   C2   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
 2U7  plan-1  C16  0.020
 2U7  plan-1  C15  0.020
 2U7  plan-1  CL2  0.020
 2U7  plan-1  C14  0.020
 2U7  plan-1  C13  0.020
 2U7  plan-1  C12  0.020
 2U7  plan-1  C6   0.020
 2U7  plan-1  C2   0.020
 2U7  plan-1  H1   0.020
 2U7  plan-1  H2   0.020
 2U7  plan-1  H3   0.020
 2U7  plan-1  H4   0.020
 2U7  plan-2  C1   0.020
 2U7  plan-2  C5   0.020
 2U7  plan-2  C7   0.020
 2U7  plan-2  C8   0.020
 2U7  plan-2  C9   0.020
 2U7  plan-2  CL1  0.020
 2U7  plan-2  C10  0.020
 2U7  plan-2  C11  0.020
 2U7  plan-2  H28  0.020
 2U7  plan-2  H29  0.020
 2U7  plan-2  H30  0.020
 2U7  plan-2  H31  0.020
 2U7  plan-3  C22  0.020
 2U7  plan-3  C23  0.020
 2U7  plan-3  O4   0.020
 2U7  plan-3  O3   0.020
 2U7  plan-4  C3   0.020
 2U7  plan-4  C4   0.020
 2U7  plan-4  O2   0.020
 2U7  plan-4  N1   0.020
 2U7  plan-4  C17  0.020
 2U7  plan-4  C1   0.020

