# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue May 19 00:05:19 2020
#   Inital geometry file: a 160 line input string
#   Ligand name: [(3R,5R,6S)-1-[(2S)-1-tert-butoxy-1-oxobutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxopiperidin-3-yl]acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](N1[C@@H]([C@H](C[C@H](CC(O)=O)C1=O)c2cccc(Cl)c2)c3ccc(Cl)cc3)C(=O)OC(C)(C)C
#
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
 0R2  0R2  '[(3R,5R,6S)-1-[(2S)-1-tert-butoxy-1-oxobutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxopiperidin-3-yl]acetic acid'  ligand  65  35  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0R2
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
 0R2  CL1  CL  CL     0  -0.131   2.8243  -3.5879   3.9233
 0R2  C1   C   CR6    0  -0.054   2.0929  -2.4904   2.7978
 0R2  C2   C   CR16   0  -0.197   2.1177  -2.7837   1.4452
 0R2  C3   C   CR16   0  -0.298   1.5256  -1.8981   0.5550
 0R2  C4   C   CR16   0  -0.199   1.4916  -1.3323   3.2702
 0R2  C5   C   CR16   0  -0.297   0.9108  -0.4599   2.3650
 0R2  C6   C   CR6    0   0.124   0.9165  -0.7332   1.0008
 0R2  C7   C   CH1    0  -0.102   0.3494   0.2557   0.0097
 0R2  N1   N   NT     0  -0.478  -1.0608   0.5648   0.2864
 0R2  C8   C   CH1    0  -0.236  -1.9531  -0.5842   0.2549
 0R2  C9   C   C      0   0.646  -2.4979  -0.7640  -1.1645
 0R2  O4   O   O      0  -0.451  -2.0061  -0.2397  -2.1321
 0R2  C11  C   C      0   0.584  -1.6336   1.7778   0.0421
 0R2  O1   O   O      0  -0.484  -2.8442   1.8878  -0.0724
 0R2  C12  C   CH1    0  -0.363  -0.7310   2.9864  -0.0016
 0R2  C13  C   CH2    0  -0.569  -0.5364   3.5116   1.4281
 0R2  C14  C   C      0   0.419  -1.8256   4.0983   2.0330
 0R2  O2   O   OC    -1  -0.608  -2.2031   3.6328   3.1263
 0R2  O3   O   O      0  -0.614  -2.3763   5.0095   1.3831
 0R2  C15  C   CH2    0  -0.427   0.5728   2.6590  -0.7148
 0R2  C16  C   CH1    0  -0.395   1.2621   1.4952  -0.0233
 0R2  C17  C   CR6    0   0.203   2.5865   1.1301  -0.6455
 0R2  C18  C   CR16   0  -0.304   3.7369   1.0716   0.1328
 0R2  C19  C   CR16   0  -0.243   4.9588   0.7333  -0.4308
 0R2  C20  C   CR16   0  -0.234   5.0548   0.4428  -1.7832
 0R2  C21  C   CR6    0  -0.022   3.9034   0.4986  -2.5533
 0R2  CL2  CL  CL     0  -0.133   3.9977   0.1390  -4.2484
 0R2  C22  C   CR16   0  -0.280   2.6779   0.8360  -2.0039
 0R2  C10  C   CH2    0  -0.417  -3.0352  -0.6264   1.3473
 0R2  C23  C   CH3    0  -0.688  -2.5516  -0.1833   2.7186
 0R2  O5   O   O2     0  -0.469  -3.5087  -1.6077  -1.1783
 0R2  C24  C   CT     0   0.184  -4.1959  -2.0246  -2.3957
 0R2  C25  C   CH3    0  -0.674  -4.8217  -0.8287  -3.1022
 0R2  C26  C   CH3    0  -0.670  -3.2525  -2.8006  -3.3060
 0R2  C27  C   CH3    0  -0.657  -5.2893  -2.9479  -1.8741
 0R2  H1   H   HCR6   0   0.279   2.5880  -3.6881   1.0845
 0R2  H2   H   HCR6   0   0.261   1.5461  -2.1226  -0.5046
 0R2  H3   H   HCR6   0   0.280   1.4786  -1.1101   4.3287
 0R2  H4   H   HCR6   0   0.275   0.4431   0.4449   2.7340
 0R2  H5   H   HCH1   0   0.265   0.3872  -0.2090  -0.9833
 0R2  H6   H   HCH1   0   0.300  -1.3181  -1.4612   0.4241
 0R2  H7   H   HCH1   0   0.262  -1.2628   3.7532  -0.5666
 0R2  H8   H   HCH2   0   0.220  -0.1507   2.7235   2.0770
 0R2  H9   H   HCH2   0   0.238   0.2281   4.2969   1.3964
 0R2  H11  H   HCH2   0   0.245   0.3668   2.4170  -1.7617
 0R2  H12  H   HCH2   0   0.255   1.2287   3.5328  -0.7157
 0R2  H13  H   HCH1   0   0.279   1.4673   1.7964   1.0077
 0R2  H14  H   HCR6   0   0.254   3.6746   1.2883   1.1920
 0R2  H15  H   HCR6   0   0.267   5.8463   0.6943   0.1869
 0R2  H16  H   HCR6   0   0.278   6.0050   0.1787  -2.2267
 0R2  H17  H   HCR6   0   0.270   1.7998   0.8691  -2.6370
 0R2  H18  H   HCH2   0   0.235  -3.9004  -0.0354   1.0558
 0R2  H19  H   HCH2   0   0.233  -3.3762  -1.6605   1.4161
 0R2  H20  H   HCH3   0   0.231  -3.3509  -0.3165   3.4489
 0R2  H21  H   HCH3   0   0.219  -1.7006  -0.7748   3.0570
 0R2  H22  H   HCH3   0   0.239  -2.2634   0.8682   2.7409
 0R2  H23  H   HCH3   0   0.247  -4.0839  -0.1957  -3.5895
 0R2  H24  H   HCH3   0   0.237  -5.5056  -1.1920  -3.8701
 0R2  H25  H   HCH3   0   0.238  -5.4002  -0.2214  -2.4045
 0R2  H26  H   HCH3   0   0.236  -2.7924  -3.6343  -2.7734
 0R2  H27  H   HCH3   0   0.237  -3.8245  -3.2152  -4.1367
 0R2  H28  H   HCH3   0   0.246  -2.4670  -2.1761  -3.7253
 0R2  H29  H   HCH3   0   0.239  -5.9853  -2.4150  -1.2244
 0R2  H30  H   HCH3   0   0.231  -5.8563  -3.3546  -2.7112
 0R2  H31  H   HCH3   0   0.238  -4.8698  -3.7858  -1.3148

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
 0R2  C27  C24  single    1.523  0.020  1.523
 0R2  O3   C14  deloc     1.247  0.020  1.247
 0R2  O1   C11  double    1.221  0.020  1.221
 0R2  C25  C24  single    1.523  0.020  1.523
 0R2  C10  C23  single    1.520  0.020  1.520
 0R2  C10  C8   single    1.538  0.020  1.538
 0R2  C24  O5   single    1.459  0.020  1.459
 0R2  C24  C26  single    1.523  0.020  1.523
 0R2  C14  C13  single    1.540  0.020  1.540
 0R2  C14  O2   deloc     1.247  0.020  1.247
 0R2  C11  C12  single    1.509  0.020  1.509
 0R2  C11  N1   single    1.364  0.020  1.364
 0R2  C13  C12  single    1.535  0.020  1.535
 0R2  O5   C9   single    1.317  0.020  1.317
 0R2  C12  C15  single    1.522  0.020  1.522
 0R2  C9   O4   double    1.205  0.020  1.205
 0R2  C9   C8   single    1.531  0.020  1.531
 0R2  C8   N1   single    1.455  0.020  1.455
 0R2  N1   C7   single    1.470  0.020  1.470
 0R2  C15  C16  single    1.519  0.020  1.519
 0R2  C7   C16  single    1.540  0.020  1.540
 0R2  C7   C6   single    1.511  0.020  1.511
 0R2  C16  C17  single    1.508  0.020  1.508
 0R2  C3   C6   aromatic  1.388  0.020  1.388
 0R2  C3   C2   aromatic  1.388  0.020  1.388
 0R2  C6   C5   aromatic  1.391  0.020  1.391
 0R2  C2   C1   aromatic  1.384  0.020  1.384
 0R2  C17  C18  aromatic  1.390  0.020  1.390
 0R2  C17  C22  aromatic  1.393  0.020  1.393
 0R2  C5   C4   aromatic  1.385  0.020  1.385
 0R2  C18  C19  aromatic  1.387  0.020  1.387
 0R2  C1   C4   aromatic  1.388  0.020  1.388
 0R2  C1   CL1  single    1.734  0.020  1.734
 0R2  C22  C21  aromatic  1.385  0.020  1.385
 0R2  C19  C20  aromatic  1.387  0.020  1.387
 0R2  C21  C20  aromatic  1.386  0.020  1.386
 0R2  C21  CL2  single    1.735  0.020  1.735
 0R2  C2   H1   single    0.930  0.020  1.080
 0R2  C3   H2   single    0.930  0.020  1.080
 0R2  C4   H3   single    0.930  0.020  1.080
 0R2  C5   H4   single    0.930  0.020  1.080
 0R2  C7   H5   single    0.970  0.020  1.090
 0R2  C8   H6   single    0.970  0.020  1.090
 0R2  C12  H7   single    0.970  0.020  1.090
 0R2  C13  H8   single    0.970  0.020  1.090
 0R2  C13  H9   single    0.970  0.020  1.090
 0R2  C15  H11  single    0.970  0.020  1.090
 0R2  C15  H12  single    0.970  0.020  1.090
 0R2  C16  H13  single    0.970  0.020  1.090
 0R2  C18  H14  single    0.930  0.020  1.080
 0R2  C19  H15  single    0.930  0.020  1.080
 0R2  C20  H16  single    0.930  0.020  1.080
 0R2  C22  H17  single    0.930  0.020  1.080
 0R2  C10  H18  single    0.970  0.020  1.090
 0R2  C10  H19  single    0.970  0.020  1.090
 0R2  C23  H20  single    0.970  0.020  1.090
 0R2  C23  H21  single    0.970  0.020  1.090
 0R2  C23  H22  single    0.970  0.020  1.090
 0R2  C25  H23  single    0.970  0.020  1.090
 0R2  C25  H24  single    0.970  0.020  1.090
 0R2  C25  H25  single    0.970  0.020  1.090
 0R2  C26  H26  single    0.970  0.020  1.090
 0R2  C26  H27  single    0.970  0.020  1.090
 0R2  C26  H28  single    0.970  0.020  1.090
 0R2  C27  H29  single    0.970  0.020  1.090
 0R2  C27  H30  single    0.970  0.020  1.090
 0R2  C27  H31  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
 0R2  C4   C1   C2   121.15  3.000
 0R2  C4   C1   CL1  119.34  3.000
 0R2  C2   C1   CL1  119.51  3.000
 0R2  H1   C2   C3   120.34  3.000
 0R2  H1   C2   C1   120.73  3.000
 0R2  C3   C2   C1   118.93  3.000
 0R2  H2   C3   C6   119.75  3.000
 0R2  H2   C3   C2   119.15  3.000
 0R2  C6   C3   C2   121.10  3.000
 0R2  H3   C4   C5   120.35  3.000
 0R2  H3   C4   C1   120.65  3.000
 0R2  C5   C4   C1   119.00  3.000
 0R2  H4   C5   C6   119.98  3.000
 0R2  H4   C5   C4   118.99  3.000
 0R2  C6   C5   C4   121.03  3.000
 0R2  C7   C6   C5   120.88  3.000
 0R2  C5   C6   C3   118.78  3.000
 0R2  C7   C6   C3   120.23  3.000
 0R2  H5   C7   C16  107.54  3.000
 0R2  H5   C7   N1   107.01  3.000
 0R2  C16  C7   N1   113.80  3.000
 0R2  H5   C7   C6   107.68  3.000
 0R2  C16  C7   C6   108.58  3.000
 0R2  N1   C7   C6   111.98  3.000
 0R2  C11  N1   C8   116.17  3.000
 0R2  C8   N1   C7   114.72  3.000
 0R2  C11  N1   C7   123.80  3.000
 0R2  H6   C8   C10  106.02  3.000
 0R2  H6   C8   C9   104.79  3.000
 0R2  C10  C8   C9   113.88  3.000
 0R2  H6   C8   N1   105.86  3.000
 0R2  C9   C8   N1   109.33  3.000
 0R2  C10  C8   N1   115.96  3.000
 0R2  O5   C9   O4   125.70  3.000
 0R2  O4   C9   C8   123.22  3.000
 0R2  O5   C9   C8   110.99  3.000
 0R2  C12  C11  O1   121.21  3.000
 0R2  C12  C11  N1   117.80  3.000
 0R2  O1   C11  N1   120.90  3.000
 0R2  H7   C12  C15  109.03  3.000
 0R2  H7   C12  C13  107.68  3.000
 0R2  C15  C12  C13  113.67  3.000
 0R2  H7   C12  C11  106.64  3.000
 0R2  C15  C12  C11  110.71  3.000
 0R2  C13  C12  C11  108.83  3.000
 0R2  H9   C13  H8   106.74  3.000
 0R2  H9   C13  C14  108.79  3.000
 0R2  H8   C13  C14  109.72  3.000
 0R2  H9   C13  C12  107.84  3.000
 0R2  H8   C13  C12  110.57  3.000
 0R2  C14  C13  C12  112.95  3.000
 0R2  O3   C14  O2   126.58  3.000
 0R2  O2   C14  C13  117.10  3.000
 0R2  O3   C14  C13  116.31  3.000
 0R2  H12  C15  H11  106.81  3.000
 0R2  H12  C15  C16  109.92  3.000
 0R2  H11  C15  C16  110.58  3.000
 0R2  H12  C15  C12  110.04  3.000
 0R2  H11  C15  C12  109.56  3.000
 0R2  C16  C15  C12  109.89  3.000
 0R2  H13  C16  C17  106.91  3.000
 0R2  H13  C16  C15  107.65  3.000
 0R2  C17  C16  C15  113.34  3.000
 0R2  H13  C16  C7   108.23  3.000
 0R2  C17  C16  C7   109.54  3.000
 0R2  C15  C16  C7   110.95  3.000
 0R2  C22  C17  C18  118.87  3.000
 0R2  C22  C17  C16  120.74  3.000
 0R2  C18  C17  C16  120.39  3.000
 0R2  H14  C18  C19  119.79  3.000
 0R2  H14  C18  C17  119.44  3.000
 0R2  C19  C18  C17  120.77  3.000
 0R2  H15  C19  C20  119.50  3.000
 0R2  H15  C19  C18  119.95  3.000
 0R2  C20  C19  C18  120.55  3.000
 0R2  H16  C20  C21  120.78  3.000
 0R2  H16  C20  C19  120.80  3.000
 0R2  C21  C20  C19  118.42  3.000
 0R2  C22  C21  CL2  119.09  3.000
 0R2  CL2  C21  C20  119.28  3.000
 0R2  C22  C21  C20  121.63  3.000
 0R2  H17  C22  C21  119.54  3.000
 0R2  H17  C22  C17  120.70  3.000
 0R2  C21  C22  C17  119.77  3.000
 0R2  H19  C10  H18  106.46  3.000
 0R2  H19  C10  C23  108.60  3.000
 0R2  H18  C10  C23  109.66  3.000
 0R2  H19  C10  C8   106.90  3.000
 0R2  H18  C10  C8   110.75  3.000
 0R2  C23  C10  C8   114.13  3.000
 0R2  H22  C23  H21  108.09  3.000
 0R2  H22  C23  H20  107.32  3.000
 0R2  H21  C23  H20  107.33  3.000
 0R2  H22  C23  C10  112.56  3.000
 0R2  H21  C23  C10  111.73  3.000
 0R2  H20  C23  C10  109.58  3.000
 0R2  C24  O5   C9   123.61  3.000
 0R2  C27  C24  C26  109.90  3.000
 0R2  C26  C24  C25  112.16  3.000
 0R2  C27  C24  C25  109.87  3.000
 0R2  C26  C24  O5   110.64  3.000
 0R2  C25  C24  O5   110.87  3.000
 0R2  C27  C24  O5   103.04  3.000
 0R2  H25  C25  H24  107.65  3.000
 0R2  H25  C25  H23  108.80  3.000
 0R2  H24  C25  H23  107.69  3.000
 0R2  H25  C25  C24  110.99  3.000
 0R2  H24  C25  C24  108.82  3.000
 0R2  H23  C25  C24  112.72  3.000
 0R2  H28  C26  H27  107.66  3.000
 0R2  H28  C26  H26  108.81  3.000
 0R2  H27  C26  H26  107.61  3.000
 0R2  H28  C26  C24  112.65  3.000
 0R2  H27  C26  C24  108.90  3.000
 0R2  H26  C26  C24  111.02  3.000
 0R2  H31  C27  H30  107.89  3.000
 0R2  H31  C27  H29  108.36  3.000
 0R2  H30  C27  H29  107.93  3.000
 0R2  H31  C27  C24  111.41  3.000
 0R2  H30  C27  C24  109.67  3.000
 0R2  H29  C27  C24  111.45  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
 0R2  CONST_01  C6   C3   C2   C1      0.00   0.0  0
 0R2  CONST_02  C6   C5   C4   C1      0.00   0.0  0
 0R2  CONST_03  C5   C6   C3   C2      0.00   0.0  0
 0R2  CONST_04  C5   C4   C1   C2      0.00   0.0  0
 0R2  CONST_05  C4   C5   C6   C3      0.00   0.0  0
 0R2  CONST_06  C4   C1   C2   C3      0.00   0.0  0
 0R2  CONST_07  C20  C19  C18  C17     0.00   0.0  0
 0R2  CONST_08  C20  C21  C22  C17     0.00   0.0  0
 0R2  CONST_09  C21  C22  C17  C18     0.00   0.0  0
 0R2  CONST_10  C21  C20  C19  C18     0.00   0.0  0
 0R2  CONST_11  C22  C17  C18  C19     0.00   0.0  0
 0R2  CONST_12  C22  C21  C20  C19     0.00   0.0  0
 0R2  CONST_13  C7   C6   C3   C2    180.00   0.0  0
 0R2  CONST_14  C7   C6   C5   C4    180.00   0.0  0
 0R2  CONST_15  C19  C18  C17  C16   180.00   0.0  0
 0R2  CONST_16  C21  C22  C17  C16   180.00   0.0  0
 0R2  CONST_18  C3   C2   C1   CL1   180.00   0.0  0
 0R2  CONST_19  C5   C4   C1   CL1   180.00   0.0  0
 0R2  CONST_20  CL2  C21  C22  C17   180.00   0.0  0
 0R2  CONST_21  CL2  C21  C20  C19   180.00   0.0  0
 0R2  CONST_23  C12  C11  N1   C8    180.00   0.0  0
 0R2  CONST_24  H2   C3   C2   C1    180.00   0.0  0
 0R2  CONST_25  H4   C5   C4   C1    180.00   0.0  0
 0R2  CONST_26  H3   C4   C1   C2    180.00   0.0  0
 0R2  CONST_27  H1   C2   C1   C4    180.00   0.0  0
 0R2  CONST_28  H14  C18  C17  C16     0.00   0.0  0
 0R2  CONST_29  H17  C22  C17  C16     0.00   0.0  0
 0R2  CONST_30  H15  C19  C18  C17   180.00   0.0  0
 0R2  CONST_31  H16  C20  C19  C18   180.00   0.0  0
 0R2  CONST_32  O1   C11  N1   C8      0.00   0.0  0
 0R2  Var_01    O3   C14  C13  C12   -55.80  30.0  2
 0R2  Var_02    C27  C24  O5   C9   -178.27  30.0  3
 0R2  Var_03    H20  C23  C10  C8   -175.55  30.0  3
 0R2  Var_04    H29  C27  C24  O5     62.51  30.0  3
 0R2  Var_05    H23  C25  C24  O5     73.17  30.0  3
 0R2  Var_06    H26  C26  C24  O5     53.95  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
 0R2  chir_01  C7   N1   C16  C6   negativ
 0R2  chir_02  C8   N1   C9   C10  positiv
 0R2  chir_03  C12  C15  C13  C11  positiv
 0R2  chir_04  C16  C15  C7   C17  negativ

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
 0R2  plan-1  CL1  0.020
 0R2  plan-1  C1   0.020
 0R2  plan-1  C2   0.020
 0R2  plan-1  C3   0.020
 0R2  plan-1  C4   0.020
 0R2  plan-1  C5   0.020
 0R2  plan-1  C6   0.020
 0R2  plan-1  C7   0.020
 0R2  plan-1  H1   0.020
 0R2  plan-1  H2   0.020
 0R2  plan-1  H3   0.020
 0R2  plan-1  H4   0.020
 0R2  plan-2  C16  0.020
 0R2  plan-2  C17  0.020
 0R2  plan-2  C18  0.020
 0R2  plan-2  C19  0.020
 0R2  plan-2  C20  0.020
 0R2  plan-2  C21  0.020
 0R2  plan-2  CL2  0.020
 0R2  plan-2  C22  0.020
 0R2  plan-2  H14  0.020
 0R2  plan-2  H15  0.020
 0R2  plan-2  H16  0.020
 0R2  plan-2  H17  0.020
 0R2  plan-3  C13  0.020
 0R2  plan-3  C14  0.020
 0R2  plan-3  O2   0.020
 0R2  plan-3  O3   0.020
 0R2  plan-4  C7   0.020
 0R2  plan-4  N1   0.020
 0R2  plan-4  C8   0.020
 0R2  plan-4  C11  0.020
 0R2  plan-4  O1   0.020
 0R2  plan-4  C12  0.020
 0R2  plan-5  C8   0.020
 0R2  plan-5  C9   0.020
 0R2  plan-5  O4   0.020
 0R2  plan-5  O5   0.020

