# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 06:12:08 2020
#   Inital geometry file: a 165 line input string
#   Ligand name: (1R,2R)-2-[(4-chlorophenyl)carbonyl]-N-{(1S)-1-[2-(phenylsulfonyl)ethyl]pentyl}cyclohexanecarboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCC[C@@H](CC[S](=O)(=O)c1ccccc1)NC(=O)[C@@H]2CCCC[C@H]2C(=O)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
 25B  25B  (1R,2R)-2-[(4-chlorophenyl)carbonyl]-N-{(1S)-1-[2-(phenylsulfonyl)ethyl]pentyl}cyclohexanecarboxamide  ligand  68  34  .  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_25B
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
 25B  O38   O   OS    0  -0.670  -5.2987   0.8094  -1.6497
 25B  S29   S   S     0   1.212  -5.1466   0.8916  -0.1972
 25B  O37   O   OS    0  -0.670  -5.7833   2.0034   0.5075
 25B  C29   C   CR6   0  -0.166  -5.7118  -0.6313   0.5142
 25B  C30   C   CR16  0  -0.237  -5.6839  -1.7882  -0.2534
 25B  C31   C   CR16  0  -0.241  -6.0994  -2.9812   0.3188
 25B  C32   C   CR16  0  -0.235  -6.5365  -3.0071   1.6370
 25B  C33   C   CR16  0  -0.241  -6.5620  -1.8411   2.3915
 25B  C34   C   CR16  0  -0.233  -6.1481  -0.6414   1.8325
 25B  C37   C   CH2   0  -0.612  -3.3987   0.9022   0.1848
 25B  C10   C   CH2   0  -0.429  -2.7345   2.1837  -0.2952
 25B  C11   C   CH1   0  -0.098  -1.2207   2.1269  -0.0751
 25B  C20   C   CH2   0  -0.406  -0.5594   3.4667  -0.3953
 25B  C21   C   CH2   0  -0.423   0.9326   3.4862  -0.0921
 25B  C23   C   CH2   0  -0.420   1.5920   4.8251  -0.3983
 25B  C24   C   CH3   0  -0.661   3.0881   4.8084  -0.1164
 25B  N12   N   NH1   0  -0.635  -0.6477   1.0545  -0.8634
 25B  C13   C   C     0   0.586   0.1081   0.0547  -0.3767
 25B  O39   O   O     0  -0.492   0.3948  -0.0623   0.8068
 25B  C14   C   CH1   0  -0.373   0.5381  -0.9774  -1.4032
 25B  C15   C   CH2   0  -0.422  -0.4756  -2.1293  -1.4316
 25B  C16   C   CH2   0  -0.435  -0.0660  -3.1922  -2.4438
 25B  C17   C   CH2   0  -0.433   1.3416  -3.7072  -2.1694
 25B  C18   C   CH2   0  -0.426   2.3520  -2.5669  -2.1191
 25B  C19   C   CH1   0  -0.387   1.9317  -1.5133  -1.0796
 25B  C39   C   C     0   0.422   2.9564  -0.4019  -1.0514
 25B  O41   O   O     0  -0.393   2.7906   0.6082  -1.7041
 25B  C40   C   CR6   0   0.001   4.2022  -0.5703  -0.2501
 25B  C41   C   CR16  0  -0.265   5.1623   0.4432  -0.2890
 25B  C45   C   CR16  0  -0.305   4.4489  -1.6937   0.5370
 25B  C44   C   CR16  0  -0.191   5.6218  -1.8115   1.2656
 25B  C43   C   CR6   0  -0.041   6.5561  -0.7900   1.2061
 25B  CL22  CL  CL    0  -0.110   8.0224  -0.9274   2.1098
 25B  C42   C   CR16  0  -0.197   6.3362   0.3426   0.4336
 25B  H30   H   HCR6  0   0.285  -5.3506  -1.7672  -1.2824
 25B  H31   H   HCR6  0   0.275  -6.0818  -3.8897  -0.2678
 25B  H32   H   HCR6  0   0.274  -6.8594  -3.9406   2.0781
 25B  H33   H   HCR6  0   0.275  -6.9068  -1.8631   3.4164
 25B  H34   H   HCR6  0   0.285  -6.1708   0.2673   2.4190
 25B  H37   H   HCH2  0   0.308  -3.3047   0.7820   1.2659
 25B  H37A  H   HCH2  0   0.292  -2.9751   0.0187  -0.2963
 25B  H10   H   HCH2  0   0.254  -2.9423   2.3515  -1.3554
 25B  H10A  H   HCH2  0   0.265  -3.1372   3.0374   0.2521
 25B  H11   H   HCH1  0   0.254  -1.0303   1.8861   0.9729
 25B  H20   H   HCH2  0   0.218  -0.7299   3.7150  -1.4491
 25B  H20A  H   HCH2  0   0.227  -1.0632   4.2447   0.1863
 25B  H21   H   HCH2  0   0.208   1.0887   3.2357   0.9629
 25B  H21A  H   HCH2  0   0.230   1.4368   2.7047  -0.6663
 25B  H23   H   HCH2  0   0.211   1.4211   5.0815  -1.4487
 25B  H23A  H   HCH2  0   0.212   1.1139   5.6158   0.1881
 25B  H24   H   HCH3  0   0.226   3.5531   5.7673  -0.3478
 25B  H24A  H   HCH3  0   0.216   3.2884   4.5865   0.9333
 25B  H24B  H   HCH3  0   0.215   3.5887   4.0431  -0.7132
 25B  HN12  H   HNH1  0   0.395  -0.7738   1.1044  -1.8631
 25B  H14   H   HCH1  0   0.256   0.5546  -0.5206  -2.3981
 25B  H15   H   HCH2  0   0.229  -0.5484  -2.5757  -0.4348
 25B  H15A  H   HCH2  0   0.240  -1.4673  -1.7409  -1.6783
 25B  H16   H   HCH2  0   0.239  -0.7817  -4.0167  -2.4239
 25B  H16A  H   HCH2  0   0.219  -0.1070  -2.7660  -3.4515
 25B  H17   H   HCH2  0   0.220   1.3562  -4.2466  -1.2164
 25B  H17A  H   HCH2  0   0.239   1.6373  -4.4257  -2.9370
 25B  H18   H   HCH2  0   0.250   3.3454  -2.9575  -1.8873
 25B  H18A  H   HCH2  0   0.233   2.4231  -2.0925  -3.1033
 25B  H19   H   HCH1  0   0.261   1.8902  -2.0012  -0.1022
 25B  H41   H   HCR6  0   0.271   4.9897   1.3236  -0.8932
 25B  H45   H   HCR6  0   0.269   3.7313  -2.4993   0.6037
 25B  H44   H   HCR6  0   0.288   5.8017  -2.6886   1.8718
 25B  H42   H   HCR6  0   0.287   7.0716   1.1342   0.3964

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
 25B  S29   O38   double    1.463  0.020  1.463
 25B  O37   S29   double    1.462  0.020  1.462
 25B  C37   S29   single    1.789  0.020  1.789
 25B  C29   S29   single    1.773  0.020  1.773
 25B  C30   C29   aromatic  1.389  0.020  1.389
 25B  C29   C34   aromatic  1.389  0.020  1.389
 25B  C31   C30   aromatic  1.387  0.020  1.387
 25B  C30   H30   single    0.930  0.020  1.080
 25B  C31   C32   aromatic  1.389  0.020  1.389
 25B  C31   H31   single    0.930  0.020  1.080
 25B  C32   C33   aromatic  1.389  0.020  1.389
 25B  C32   H32   single    0.930  0.020  1.080
 25B  C33   C34   aromatic  1.387  0.020  1.387
 25B  C33   H33   single    0.930  0.020  1.080
 25B  C34   H34   single    0.930  0.020  1.080
 25B  C10   C37   single    1.521  0.020  1.521
 25B  C37   H37   single    0.970  0.020  1.090
 25B  C37   H37A  single    0.970  0.020  1.090
 25B  C11   C10   single    1.531  0.020  1.531
 25B  C10   H10   single    0.970  0.020  1.090
 25B  C10   H10A  single    0.970  0.020  1.090
 25B  C20   C11   single    1.528  0.020  1.528
 25B  N12   C11   single    1.449  0.020  1.449
 25B  C11   H11   single    0.970  0.020  1.090
 25B  C21   C20   single    1.523  0.020  1.523
 25B  C20   H20   single    0.970  0.020  1.090
 25B  C20   H20A  single    0.970  0.020  1.090
 25B  C23   C21   single    1.524  0.020  1.524
 25B  C21   H21   single    0.970  0.020  1.090
 25B  C21   H21A  single    0.970  0.020  1.090
 25B  C23   C24   single    1.523  0.020  1.523
 25B  C23   H23   single    0.970  0.020  1.090
 25B  C23   H23A  single    0.970  0.020  1.090
 25B  C24   H24   single    0.970  0.020  1.090
 25B  C24   H24A  single    0.970  0.020  1.090
 25B  C24   H24B  single    0.970  0.020  1.090
 25B  C13   N12   single    1.344  0.020  1.344
 25B  N12   HN12  single    0.860  0.020  1.020
 25B  O39   C13   double    1.223  0.020  1.223
 25B  C14   C13   single    1.518  0.020  1.518
 25B  C19   C14   single    1.528  0.020  1.528
 25B  C14   C15   single    1.535  0.020  1.535
 25B  C14   H14   single    0.970  0.020  1.090
 25B  C16   C15   single    1.524  0.020  1.524
 25B  C15   H15   single    0.970  0.020  1.090
 25B  C15   H15A  single    0.970  0.020  1.090
 25B  C17   C16   single    1.524  0.020  1.524
 25B  C16   H16   single    0.970  0.020  1.090
 25B  C16   H16A  single    0.970  0.020  1.090
 25B  C18   C17   single    1.524  0.020  1.524
 25B  C17   H17   single    0.970  0.020  1.090
 25B  C17   H17A  single    0.970  0.020  1.090
 25B  C18   C19   single    1.539  0.020  1.539
 25B  C18   H18   single    0.970  0.020  1.090
 25B  C18   H18A  single    0.970  0.020  1.090
 25B  C39   C19   single    1.512  0.020  1.512
 25B  C19   H19   single    0.970  0.020  1.090
 25B  C40   C39   single    1.491  0.020  1.491
 25B  C39   O41   double    1.214  0.020  1.214
 25B  C45   C40   aromatic  1.394  0.020  1.394
 25B  C41   C40   aromatic  1.397  0.020  1.397
 25B  C42   C41   aromatic  1.382  0.020  1.382
 25B  C41   H41   single    0.930  0.020  1.080
 25B  C44   C45   aromatic  1.386  0.020  1.386
 25B  C45   H45   single    0.930  0.020  1.080
 25B  C43   C44   aromatic  1.386  0.020  1.386
 25B  C44   H44   single    0.930  0.020  1.080
 25B  CL22  C43   single    1.728  0.020  1.728
 25B  C43   C42   aromatic  1.388  0.020  1.388
 25B  C42   H42   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
 25B  C37   S29  C29   103.35  3.000
 25B  C29   S29  O37   108.71  3.000
 25B  C37   S29  O37   108.54  3.000
 25B  C29   S29  O38   108.48  3.000
 25B  C37   S29  O38   108.30  3.000
 25B  O37   S29  O38   118.42  3.000
 25B  C34   C29  C30   121.67  3.000
 25B  C34   C29  S29   119.16  3.000
 25B  C30   C29  S29   119.16  3.000
 25B  H30   C30  C31   120.10  3.000
 25B  H30   C30  C29   121.05  3.000
 25B  C31   C30  C29   118.85  3.000
 25B  H31   C31  C32   120.28  3.000
 25B  H31   C31  C30   119.60  3.000
 25B  C32   C31  C30   120.12  3.000
 25B  H32   C32  C33   119.83  3.000
 25B  H32   C32  C31   119.80  3.000
 25B  C33   C32  C31   120.37  3.000
 25B  H33   C33  C34   119.65  3.000
 25B  H33   C33  C32   120.23  3.000
 25B  C34   C33  C32   120.12  3.000
 25B  H34   C34  C33   120.13  3.000
 25B  H34   C34  C29   121.01  3.000
 25B  C33   C34  C29   118.86  3.000
 25B  H37A  C37  H37   108.29  3.000
 25B  H37A  C37  C10   111.93  3.000
 25B  H37   C37  C10   111.57  3.000
 25B  H37A  C37  S29   106.27  3.000
 25B  H37   C37  S29   107.15  3.000
 25B  C10   C37  S29   111.36  3.000
 25B  H10A  C10  H10   107.22  3.000
 25B  H10A  C10  C11   108.78  3.000
 25B  H10   C10  C11   109.46  3.000
 25B  H10A  C10  C37   109.87  3.000
 25B  H10   C10  C37   110.63  3.000
 25B  C11   C10  C37   110.81  3.000
 25B  H11   C11  N12   106.85  3.000
 25B  H11   C11  C20   108.60  3.000
 25B  N12   C11  C20   111.33  3.000
 25B  H11   C11  C10   108.58  3.000
 25B  N12   C11  C10   109.90  3.000
 25B  C20   C11  C10   111.43  3.000
 25B  H20A  C20  H20   106.16  3.000
 25B  H20A  C20  C21   109.65  3.000
 25B  H20   C20  C21   109.94  3.000
 25B  H20A  C20  C11   108.22  3.000
 25B  H20   C20  C11   109.43  3.000
 25B  C21   C20  C11   113.18  3.000
 25B  H21A  C21  H21   106.06  3.000
 25B  H21A  C21  C23   108.85  3.000
 25B  H21   C21  C23   109.44  3.000
 25B  H21A  C21  C20   109.77  3.000
 25B  H21   C21  C20   109.18  3.000
 25B  C23   C21  C20   113.29  3.000
 25B  H23A  C23  H23   106.06  3.000
 25B  H23A  C23  C24   109.76  3.000
 25B  H23   C23  C24   109.49  3.000
 25B  H23A  C23  C21   109.77  3.000
 25B  H23   C23  C21   109.34  3.000
 25B  C24   C23  C21   112.24  3.000
 25B  H24B  C24  H24A  107.40  3.000
 25B  H24B  C24  H24   107.75  3.000
 25B  H24A  C24  H24   107.74  3.000
 25B  H24B  C24  C23   110.91  3.000
 25B  H24A  C24  C23   111.13  3.000
 25B  H24   C24  C23   111.72  3.000
 25B  HN12  N12  C13   117.76  3.000
 25B  HN12  N12  C11   116.94  3.000
 25B  C13   N12  C11   125.15  3.000
 25B  C14   C13  O39   121.52  3.000
 25B  C14   C13  N12   114.84  3.000
 25B  O39   C13  N12   123.58  3.000
 25B  H14   C14  C19   108.97  3.000
 25B  H14   C14  C15   107.83  3.000
 25B  C19   C14  C15   110.07  3.000
 25B  H14   C14  C13   109.58  3.000
 25B  C15   C14  C13   109.62  3.000
 25B  C19   C14  C13   110.72  3.000
 25B  H15A  C15  H15   106.87  3.000
 25B  H15A  C15  C16   109.98  3.000
 25B  H15   C15  C16   109.77  3.000
 25B  H15A  C15  C14   109.67  3.000
 25B  H15   C15  C14   109.46  3.000
 25B  C16   C15  C14   110.99  3.000
 25B  H16A  C16  H16   106.63  3.000
 25B  H16A  C16  C17   109.38  3.000
 25B  H16   C16  C17   110.30  3.000
 25B  H16A  C16  C15   109.26  3.000
 25B  H16   C16  C15   109.78  3.000
 25B  C17   C16  C15   111.38  3.000
 25B  H17A  C17  H17   106.50  3.000
 25B  H17A  C17  C18   109.62  3.000
 25B  H17   C17  C18   109.32  3.000
 25B  H17A  C17  C16   110.24  3.000
 25B  H17   C17  C16   109.60  3.000
 25B  C18   C17  C16   111.43  3.000
 25B  H18A  C18  H18   106.65  3.000
 25B  H18A  C18  C19   109.17  3.000
 25B  H18   C18  C19   110.48  3.000
 25B  H18A  C18  C17   109.73  3.000
 25B  H18   C18  C17   110.02  3.000
 25B  C19   C18  C17   110.70  3.000
 25B  H19   C19  C39   109.70  3.000
 25B  H19   C19  C18   107.98  3.000
 25B  C39   C19  C18   109.32  3.000
 25B  H19   C19  C14   108.13  3.000
 25B  C39   C19  C14   111.37  3.000
 25B  C18   C19  C14   110.26  3.000
 25B  C40   C39  O41   119.81  3.000
 25B  O41   C39  C19   120.60  3.000
 25B  C40   C39  C19   119.56  3.000
 25B  C45   C40  C41   118.62  3.000
 25B  C41   C40  C39   118.53  3.000
 25B  C45   C40  C39   122.85  3.000
 25B  H41   C41  C42   119.14  3.000
 25B  H41   C41  C40   119.77  3.000
 25B  C42   C41  C40   121.09  3.000
 25B  H45   C45  C44   117.78  3.000
 25B  H45   C45  C40   121.20  3.000
 25B  C44   C45  C40   121.01  3.000
 25B  H44   C44  C43   120.65  3.000
 25B  H44   C44  C45   120.30  3.000
 25B  C43   C44  C45   119.04  3.000
 25B  C42   C43  CL22  119.36  3.000
 25B  C42   C43  C44   121.23  3.000
 25B  CL22  C43  C44   119.42  3.000
 25B  H42   C42  C43   120.57  3.000
 25B  H42   C42  C41   120.43  3.000
 25B  C43   C42  C41   119.00  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
 25B  CONST_01  C32   C31  C30  C29     0.00   0.0  0
 25B  CONST_02  C32   C33  C34  C29     0.00   0.0  0
 25B  CONST_03  C33   C34  C29  C30     0.00   0.0  0
 25B  CONST_04  C33   C32  C31  C30     0.00   0.0  0
 25B  CONST_05  C34   C29  C30  C31     0.00   0.0  0
 25B  CONST_06  C34   C33  C32  C31     0.00   0.0  0
 25B  CONST_07  C43   C44  C45  C40     0.00   0.0  0
 25B  CONST_08  C43   C42  C41  C40     0.00   0.0  0
 25B  CONST_09  C44   C45  C40  C41     0.00   0.0  0
 25B  CONST_10  C44   C43  C42  C41     0.00   0.0  0
 25B  CONST_11  C42   C41  C40  C45     0.00   0.0  0
 25B  CONST_12  C42   C43  C44  C45     0.00   0.0  0
 25B  CONST_13  C31   C30  C29  S29   180.00   0.0  0
 25B  CONST_14  C33   C34  C29  S29   180.00   0.0  0
 25B  CONST_15  C44   C45  C40  C39   180.00   0.0  0
 25B  CONST_16  C42   C41  C40  C39   180.00   0.0  0
 25B  CONST_17  CL22  C43  C42  C41   180.00   0.0  0
 25B  CONST_18  CL22  C43  C44  C45   180.00   0.0  0
 25B  CONST_19  H31   C31  C30  C29   180.00   0.0  0
 25B  CONST_20  H33   C33  C34  C29   180.00   0.0  0
 25B  CONST_21  H34   C34  C29  C30   180.00   0.0  0
 25B  CONST_22  H32   C32  C31  C30   180.00   0.0  0
 25B  CONST_23  H30   C30  C31  C32   180.00   0.0  0
 25B  CONST_24  H44   C44  C45  C40   180.00   0.0  0
 25B  CONST_25  H42   C42  C41  C40   180.00   0.0  0
 25B  CONST_26  H45   C45  C40  C41   180.00   0.0  0
 25B  CONST_27  H41   C41  C40  C45   180.00   0.0  0
 25B  CONST_28  C14   C13  N12  C11   180.00   0.0  0
 25B  CONST_29  HN12  N12  C13  C14     0.00   0.0  0
 25B  CONST_30  O39   C13  N12  C11     0.00   0.0  0
 25B  Var_01    C17   C16  C15  C14    55.66  30.0  1
 25B  Var_02    C18   C17  C16  C15   -54.88  30.0  1
 25B  Var_03    C19   C18  C17  C16    55.65  30.0  1
 25B  Var_04    C45   C40  C39  C19    -3.05  30.0  3
 25B  Var_05    C30   C29  S29  O38    25.42  30.0  2
 25B  Var_06    C10   C37  S29  C29  -177.32  30.0  1
 25B  Var_07    C11   C10  C37  S29  -174.95  30.0  2
 25B  Var_08    C23   C21  C20  C11  -179.46  30.0  2
 25B  Var_09    C24   C23  C21  C20  -178.70  30.0  1
 25B  Var_10    H24   C24  C23  C21   179.43  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
 25B  chir_01  C11  C10  C20  N12  positiv
 25B  chir_02  C14  C13  C19  C15  negativ
 25B  chir_03  C19  C39  C18  C14  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
 25B  plan-1  S29   0.020
 25B  plan-1  C29   0.020
 25B  plan-1  C30   0.020
 25B  plan-1  C31   0.020
 25B  plan-1  C32   0.020
 25B  plan-1  C33   0.020
 25B  plan-1  C34   0.020
 25B  plan-1  H30   0.020
 25B  plan-1  H31   0.020
 25B  plan-1  H32   0.020
 25B  plan-1  H33   0.020
 25B  plan-1  H34   0.020
 25B  plan-2  C39   0.020
 25B  plan-2  C40   0.020
 25B  plan-2  C41   0.020
 25B  plan-2  C45   0.020
 25B  plan-2  C44   0.020
 25B  plan-2  C43   0.020
 25B  plan-2  CL22  0.020
 25B  plan-2  C42   0.020
 25B  plan-2  H41   0.020
 25B  plan-2  H45   0.020
 25B  plan-2  H44   0.020
 25B  plan-2  H42   0.020
 25B  plan-3  C11   0.020
 25B  plan-3  N12   0.020
 25B  plan-3  C13   0.020
 25B  plan-3  O39   0.020
 25B  plan-3  C14   0.020
 25B  plan-3  HN12  0.020
 25B  plan-4  C19   0.020
 25B  plan-4  C39   0.020
 25B  plan-4  O41   0.020
 25B  plan-4  C40   0.020

