# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 00:00:27 2020
#   Inital geometry file: a 149 line input string
#   Ligand name: N-{(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl}-3-hydroxy-3-methylbutanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@@H](NC(=O)CC(C)(C)O)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
#
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
 2Q4  2Q4  N-{(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl}-3-hydroxy-3-methylbutanamide  ligand  65  30  .  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_2Q4
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
 2Q4  CL   CL  CL    0  -0.134   6.4042   3.7509   0.0291
 2Q4  C6   C   CR6   0  -0.056   5.2530   2.4547   0.0825
 2Q4  C3   C   CR16  0  -0.197   5.5133   1.2785  -0.6000
 2Q4  C4   C   CR16  0  -0.198   4.0863   2.6044   0.8124
 2Q4  C2   C   CR16  0  -0.317   3.1737   1.5601   0.8514
 2Q4  C5   C   CR6   0   0.113   3.4012   0.3630   0.1736
 2Q4  C1   C   CR16  0  -0.304   4.5895   0.2451  -0.5468
 2Q4  C12  C   CT    0   0.202   2.4059  -0.7935   0.1942
 2Q4  C9   C   CH2   0  -0.473   1.6985  -0.9044   1.5554
 2Q4  O28  O   OH1   0  -0.665   3.0841  -2.0074  -0.0601
 2Q4  C13  C   CT    0  -0.092   1.3434  -0.6644  -0.9438
 2Q4  C14  C   CH3   0  -0.649   1.9768  -0.7648  -2.3316
 2Q4  C15  C   CH3   0  -0.672   0.5806   0.6585  -0.8564
 2Q4  C11  C   CH2   0  -0.293   0.3458  -1.8297  -0.8111
 2Q4  N24  N   NT    0  -0.455  -0.2872  -1.8583   0.4932
 2Q4  C10  C   CH2   0  -0.309   0.6713  -2.0262   1.5741
 2Q4  C7   C   C     0   0.570  -1.5874  -1.6226   0.7561
 2Q4  O26  O   O     0  -0.497  -2.0268  -1.5522   1.8976
 2Q4  C21  C   CH1   0  -0.221  -2.5491  -1.5204  -0.4304
 2Q4  C22  C   CH1   0  -0.234  -2.8478  -2.9264  -1.0048
 2Q4  C17  C   CH3   0  -0.666  -3.5491  -3.8307   0.0026
 2Q4  C16  C   CH3   0  -0.653  -3.6594  -2.8190  -2.2903
 2Q4  N25  N   NH1   0  -0.620  -3.7425  -0.8434   0.0009
 2Q4  C8   C   C     0   0.562  -4.3110   0.1754  -0.6708
 2Q4  O27  O   O     0  -0.500  -3.9037   0.5708  -1.7548
 2Q4  C20  C   CH2   0  -0.570  -5.5220   0.7780   0.0087
 2Q4  C23  C   CT    0   0.202  -5.2518   2.1532   0.6374
 2Q4  O29  O   OH1   0  -0.667  -4.0935   1.9850   1.4393
 2Q4  C19  C   CH3   0  -0.669  -5.0224   3.2317  -0.4189
 2Q4  C18  C   CH3   0  -0.669  -6.4515   2.5348   1.5045
 2Q4  H1   H   HCR6  0   0.276   6.4269   1.1612  -1.1671
 2Q4  H2   H   HCR6  0   0.278   3.8846   3.5208   1.3503
 2Q4  H3   H   HCR6  0   0.258   2.2727   1.7062   1.4310
 2Q4  H4   H   HCR6  0   0.263   4.8139  -0.6683  -1.0800
 2Q4  H5   H   HCH2  0   0.259   2.4461  -1.0856   2.3341
 2Q4  H6   H   HCH2  0   0.244   1.2040   0.0284   1.8256
 2Q4  H7   H   HOH1  0   0.450   3.6850  -2.1836   0.6727
 2Q4  H8   H   HCH3  0   0.236   2.4593  -1.7269  -2.5005
 2Q4  H9   H   HCH3  0   0.233   1.2057  -0.6441  -3.0955
 2Q4  H10  H   HCH3  0   0.240   2.7170   0.0193  -2.4936
 2Q4  H11  H   HCH3  0   0.249   1.2377   1.5092  -1.0373
 2Q4  H12  H   HCH3  0   0.240  -0.2054   0.6873  -1.6141
 2Q4  H13  H   HCH3  0   0.236   0.1022   0.8169   0.1103
 2Q4  H14  H   HCH2  0   0.264  -0.3907  -1.7353  -1.6044
 2Q4  H15  H   HCH2  0   0.265   0.8514  -2.7848  -0.9736
 2Q4  H16  H   HCH2  0   0.247   1.1600  -2.9968   1.4572
 2Q4  H17  H   HCH2  0   0.269   0.1477  -2.0392   2.5255
 2Q4  H18  H   HCH1  0   0.275  -2.1160  -0.9115  -1.2250
 2Q4  H19  H   HCH1  0   0.243  -1.8854  -3.3827  -1.2573
 2Q4  H20  H   HCH3  0   0.221  -4.5175  -3.4184   0.2925
 2Q4  H21  H   HCH3  0   0.236  -3.7335  -4.8097  -0.4408
 2Q4  H22  H   HCH3  0   0.235  -2.9632  -3.9878   0.9083
 2Q4  H23  H   HCH3  0   0.223  -4.6563  -2.4185  -2.1002
 2Q4  H24  H   HCH3  0   0.229  -3.1719  -2.1748  -3.0232
 2Q4  H25  H   HCH3  0   0.233  -3.7845  -3.8047  -2.7409
 2Q4  H26  H   HNH1  0   0.392  -4.0601  -1.0354   0.9375
 2Q4  H27  H   HCH2  0   0.267  -6.3163   0.8791  -0.7328
 2Q4  H28  H   HCH2  0   0.252  -5.8953   0.1039   0.7841
 2Q4  H29  H   HOH1  0   0.444  -3.8924   2.8301   1.8552
 2Q4  H30  H   HCH3  0   0.222  -5.8862   3.3210  -1.0791
 2Q4  H31  H   HCH3  0   0.223  -4.8760   4.2035   0.0587
 2Q4  H32  H   HCH3  0   0.242  -4.1493   3.0211  -1.0335
 2Q4  H33  H   HCH3  0   0.234  -6.6064   1.8062   2.3018
 2Q4  H34  H   HCH3  0   0.231  -6.3025   3.5150   1.9637
 2Q4  H35  H   HCH3  0   0.227  -7.3660   2.5883   0.9120

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
 2Q4  O28  C12  single    1.414  0.020  1.414
 2Q4  C10  C9   single    1.521  0.020  1.521
 2Q4  C10  N24  single    1.454  0.020  1.454
 2Q4  C9   C12  single    1.538  0.020  1.538
 2Q4  C12  C5   single    1.526  0.020  1.526
 2Q4  C12  C13  single    1.562  0.020  1.562
 2Q4  N24  C11  single    1.450  0.020  1.450
 2Q4  N24  C7   single    1.347  0.020  1.347
 2Q4  C1   C5   aromatic  1.395  0.020  1.395
 2Q4  C1   C3   aromatic  1.387  0.020  1.387
 2Q4  C16  C22  single    1.524  0.020  1.524
 2Q4  C5   C2   aromatic  1.394  0.020  1.394
 2Q4  C11  C13  single    1.540  0.020  1.540
 2Q4  C3   C6   aromatic  1.385  0.020  1.385
 2Q4  C13  C14  single    1.529  0.020  1.529
 2Q4  C13  C15  single    1.530  0.020  1.530
 2Q4  C22  C17  single    1.525  0.020  1.525
 2Q4  C22  C21  single    1.548  0.020  1.548
 2Q4  C7   O26  double    1.225  0.020  1.225
 2Q4  C7   C21  single    1.531  0.020  1.531
 2Q4  C2   C4   aromatic  1.387  0.020  1.387
 2Q4  C6   C4   aromatic  1.384  0.020  1.384
 2Q4  C6   CL   single    1.734  0.020  1.734
 2Q4  C21  N25  single    1.438  0.020  1.438
 2Q4  N25  C8   single    1.346  0.020  1.346
 2Q4  O29  C23  single    1.419  0.020  1.419
 2Q4  C8   O27  double    1.224  0.020  1.224
 2Q4  C8   C20  single    1.514  0.020  1.514
 2Q4  C23  C20  single    1.536  0.020  1.536
 2Q4  C23  C18  single    1.529  0.020  1.529
 2Q4  C23  C19  single    1.527  0.020  1.527
 2Q4  C3   H1   single    0.930  0.020  1.080
 2Q4  C4   H2   single    0.930  0.020  1.080
 2Q4  C2   H3   single    0.930  0.020  1.080
 2Q4  C1   H4   single    0.930  0.020  1.080
 2Q4  C9   H5   single    0.970  0.020  1.090
 2Q4  C9   H6   single    0.970  0.020  1.090
 2Q4  O28  H7   single    0.850  0.020  0.980
 2Q4  C14  H8   single    0.970  0.020  1.090
 2Q4  C14  H9   single    0.970  0.020  1.090
 2Q4  C14  H10  single    0.970  0.020  1.090
 2Q4  C15  H11  single    0.970  0.020  1.090
 2Q4  C15  H12  single    0.970  0.020  1.090
 2Q4  C15  H13  single    0.970  0.020  1.090
 2Q4  C11  H14  single    0.970  0.020  1.090
 2Q4  C11  H15  single    0.970  0.020  1.090
 2Q4  C10  H16  single    0.970  0.020  1.090
 2Q4  C10  H17  single    0.970  0.020  1.090
 2Q4  C21  H18  single    0.970  0.020  1.090
 2Q4  C22  H19  single    0.970  0.020  1.090
 2Q4  C17  H20  single    0.970  0.020  1.090
 2Q4  C17  H21  single    0.970  0.020  1.090
 2Q4  C17  H22  single    0.970  0.020  1.090
 2Q4  C16  H23  single    0.970  0.020  1.090
 2Q4  C16  H24  single    0.970  0.020  1.090
 2Q4  C16  H25  single    0.970  0.020  1.090
 2Q4  N25  H26  single    0.860  0.020  1.020
 2Q4  C20  H27  single    0.970  0.020  1.090
 2Q4  C20  H28  single    0.970  0.020  1.090
 2Q4  O29  H29  single    0.850  0.020  0.980
 2Q4  C19  H30  single    0.970  0.020  1.090
 2Q4  C19  H31  single    0.970  0.020  1.090
 2Q4  C19  H32  single    0.970  0.020  1.090
 2Q4  C18  H33  single    0.970  0.020  1.090
 2Q4  C18  H34  single    0.970  0.020  1.090
 2Q4  C18  H35  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
 2Q4  C4   C6   C3   120.68  3.000
 2Q4  C4   C6   CL   119.66  3.000
 2Q4  C3   C6   CL   119.67  3.000
 2Q4  H1   C3   C1   120.12  3.000
 2Q4  H1   C3   C6   120.62  3.000
 2Q4  C1   C3   C6   119.26  3.000
 2Q4  H2   C4   C2   120.07  3.000
 2Q4  H2   C4   C6   120.73  3.000
 2Q4  C2   C4   C6   119.20  3.000
 2Q4  H3   C2   C5   120.83  3.000
 2Q4  H3   C2   C4   117.48  3.000
 2Q4  C5   C2   C4   121.69  3.000
 2Q4  C12  C5   C1   119.91  3.000
 2Q4  C1   C5   C2   117.56  3.000
 2Q4  C12  C5   C2   122.53  3.000
 2Q4  H4   C1   C5   120.20  3.000
 2Q4  H4   C1   C3   118.18  3.000
 2Q4  C5   C1   C3   121.62  3.000
 2Q4  C13  C12  O28  105.44  3.000
 2Q4  C13  C12  C9   109.75  3.000
 2Q4  O28  C12  C9   108.54  3.000
 2Q4  C13  C12  C5   111.78  3.000
 2Q4  C9   C12  C5   111.51  3.000
 2Q4  O28  C12  C5   109.60  3.000
 2Q4  H6   C9   H5   105.98  3.000
 2Q4  H6   C9   C10  108.77  3.000
 2Q4  H5   C9   C10  109.30  3.000
 2Q4  H6   C9   C12  111.49  3.000
 2Q4  H5   C9   C12  109.11  3.000
 2Q4  C10  C9   C12  112.00  3.000
 2Q4  H7   O28  C12  108.62  3.000
 2Q4  C11  C13  C15  109.06  3.000
 2Q4  C15  C13  C14  108.38  3.000
 2Q4  C11  C13  C14  107.28  3.000
 2Q4  C15  C13  C12  111.66  3.000
 2Q4  C14  C13  C12  111.97  3.000
 2Q4  C11  C13  C12  108.38  3.000
 2Q4  H10  C14  H9   107.22  3.000
 2Q4  H10  C14  H8   108.14  3.000
 2Q4  H9   C14  H8   107.57  3.000
 2Q4  H10  C14  C13  111.65  3.000
 2Q4  H9   C14  C13  109.58  3.000
 2Q4  H8   C14  C13  112.47  3.000
 2Q4  H13  C15  H12  107.19  3.000
 2Q4  H13  C15  H11  107.35  3.000
 2Q4  H12  C15  H11  107.35  3.000
 2Q4  H13  C15  C13  113.28  3.000
 2Q4  H12  C15  C13  110.00  3.000
 2Q4  H11  C15  C13  111.40  3.000
 2Q4  H15  C11  H14  106.31  3.000
 2Q4  H15  C11  N24  108.57  3.000
 2Q4  H14  C11  N24  111.26  3.000
 2Q4  H15  C11  C13  110.42  3.000
 2Q4  H14  C11  C13  108.09  3.000
 2Q4  N24  C11  C13  112.04  3.000
 2Q4  C7   N24  C10  120.74  3.000
 2Q4  C7   N24  C11  126.39  3.000
 2Q4  C10  N24  C11  112.52  3.000
 2Q4  H17  C10  H16  107.37  3.000
 2Q4  H17  C10  N24  109.55  3.000
 2Q4  H16  C10  N24  108.52  3.000
 2Q4  H17  C10  C9   110.19  3.000
 2Q4  H16  C10  C9   110.59  3.000
 2Q4  N24  C10  C9   110.54  3.000
 2Q4  C21  C7   O26  119.54  3.000
 2Q4  C21  C7   N24  117.82  3.000
 2Q4  O26  C7   N24  122.55  3.000
 2Q4  H18  C21  N25  106.56  3.000
 2Q4  H18  C21  C22  108.26  3.000
 2Q4  N25  C21  C22  112.26  3.000
 2Q4  H18  C21  C7   110.64  3.000
 2Q4  N25  C21  C7   108.68  3.000
 2Q4  C22  C21  C7   110.38  3.000
 2Q4  H19  C22  C16  107.64  3.000
 2Q4  H19  C22  C17  108.03  3.000
 2Q4  C16  C22  C17  110.74  3.000
 2Q4  H19  C22  C21  107.14  3.000
 2Q4  C17  C22  C21  112.48  3.000
 2Q4  C16  C22  C21  110.59  3.000
 2Q4  H22  C17  H21  107.41  3.000
 2Q4  H22  C17  H20  108.09  3.000
 2Q4  H21  C17  H20  107.28  3.000
 2Q4  H22  C17  C22  112.79  3.000
 2Q4  H21  C17  C22  109.98  3.000
 2Q4  H20  C17  C22  111.07  3.000
 2Q4  H25  C16  H24  107.89  3.000
 2Q4  H25  C16  H23  107.38  3.000
 2Q4  H24  C16  H23  107.98  3.000
 2Q4  H25  C16  C22  110.23  3.000
 2Q4  H24  C16  C22  111.74  3.000
 2Q4  H23  C16  C22  111.44  3.000
 2Q4  H26  N25  C8   118.36  3.000
 2Q4  H26  N25  C21  116.79  3.000
 2Q4  C8   N25  C21  123.85  3.000
 2Q4  C20  C8   O27  122.36  3.000
 2Q4  C20  C8   N25  114.53  3.000
 2Q4  O27  C8   N25  123.10  3.000
 2Q4  H28  C20  H27  106.89  3.000
 2Q4  H28  C20  C23  108.77  3.000
 2Q4  H27  C20  C23  108.85  3.000
 2Q4  H28  C20  C8   110.25  3.000
 2Q4  H27  C20  C8   108.31  3.000
 2Q4  C23  C20  C8   113.54  3.000
 2Q4  C18  C23  C19  109.51  3.000
 2Q4  C19  C23  O29  110.62  3.000
 2Q4  C18  C23  O29  110.47  3.000
 2Q4  C19  C23  C20  112.06  3.000
 2Q4  C18  C23  C20  108.52  3.000
 2Q4  O29  C23  C20  105.59  3.000
 2Q4  H29  O29  C23  108.09  3.000
 2Q4  H32  C19  H31  108.15  3.000
 2Q4  H32  C19  H30  108.02  3.000
 2Q4  H31  C19  H30  107.33  3.000
 2Q4  H32  C19  C23  111.99  3.000
 2Q4  H31  C19  C23  110.24  3.000
 2Q4  H30  C19  C23  110.95  3.000
 2Q4  H35  C18  H34  107.37  3.000
 2Q4  H35  C18  H33  108.09  3.000
 2Q4  H34  C18  H33  108.14  3.000
 2Q4  H35  C18  C23  111.23  3.000
 2Q4  H34  C18  C23  110.81  3.000
 2Q4  H33  C18  C23  111.05  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
 2Q4  CONST_01  C5   C1   C3   C6     0.00   0.0  0
 2Q4  CONST_02  C5   C2   C4   C6     0.00   0.0  0
 2Q4  CONST_03  C2   C5   C1   C3     0.00   0.0  0
 2Q4  CONST_04  C2   C4   C6   C3     0.00   0.0  0
 2Q4  CONST_05  C1   C5   C2   C4     0.00   0.0  0
 2Q4  CONST_06  C1   C3   C6   C4     0.00   0.0  0
 2Q4  CONST_07  C12  C5   C1   C3   180.00   0.0  0
 2Q4  CONST_08  C12  C5   C2   C4   180.00   0.0  0
 2Q4  CONST_09  C1   C3   C6   CL   180.00   0.0  0
 2Q4  CONST_10  C2   C4   C6   CL   180.00   0.0  0
 2Q4  CONST_11  H4   C1   C3   C6   180.00   0.0  0
 2Q4  CONST_12  H3   C2   C4   C6   180.00   0.0  0
 2Q4  CONST_13  H2   C4   C6   C3   180.00   0.0  0
 2Q4  CONST_14  H1   C3   C6   C4   180.00   0.0  0
 2Q4  CONST_15  O26  C7   N24  C11  180.00   0.0  0
 2Q4  CONST_16  C21  C7   N24  C11    0.00   0.0  0
 2Q4  CONST_17  O26  C7   N24  C10    0.00   0.0  0
 2Q4  CONST_18  C21  C7   N24  C10  180.00   0.0  0
 2Q4  CONST_19  O27  C8   N25  C21    0.00   0.0  0
 2Q4  CONST_20  C20  C8   N25  C21  180.00   0.0  0
 2Q4  CONST_21  H26  N25  C8   O27  180.00   0.0  0
 2Q4  Var_01    N24  C10  C9   C12  -55.29  30.0  1
 2Q4  Var_02    N24  C11  C13  C12   57.06  30.0  1
 2Q4  Var_03    C11  N24  C10  C9    58.28  30.0  1
 2Q4  Var_04    C10  N24  C11  C13  -60.67  30.0  1
 2Q4  Var_05    H8   C14  C13  C12   61.86  30.0  3
 2Q4  Var_06    H11  C15  C13  C12   65.47  30.0  3
 2Q4  Var_07    C23  C20  C8   N25  106.24  30.0  3
 2Q4  Var_08    O29  C23  C20  C8   -51.15  30.0  3
 2Q4  Var_09    H23  C16  C22  C21  -66.30  30.0  3
 2Q4  Var_10    H20  C17  C22  C21   61.77  30.0  3
 2Q4  Var_11    H33  C18  C23  C20   60.35  30.0  3
 2Q4  Var_12    H30  C19  C23  C20   58.83  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
 2Q4  chir_01  C12  C9   C5   C13  positiv
 2Q4  chir_02  C21  N25  C22  C7   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
 2Q4  plan-1  CL   0.020
 2Q4  plan-1  C6   0.020
 2Q4  plan-1  C3   0.020
 2Q4  plan-1  C4   0.020
 2Q4  plan-1  C2   0.020
 2Q4  plan-1  C5   0.020
 2Q4  plan-1  C1   0.020
 2Q4  plan-1  C12  0.020
 2Q4  plan-1  H1   0.020
 2Q4  plan-1  H2   0.020
 2Q4  plan-1  H3   0.020
 2Q4  plan-1  H4   0.020
 2Q4  plan-2  C11  0.020
 2Q4  plan-2  N24  0.020
 2Q4  plan-2  C10  0.020
 2Q4  plan-2  C7   0.020
 2Q4  plan-2  O26  0.020
 2Q4  plan-2  C21  0.020
 2Q4  plan-3  C21  0.020
 2Q4  plan-3  N25  0.020
 2Q4  plan-3  C8   0.020
 2Q4  plan-3  O27  0.020
 2Q4  plan-3  C20  0.020
 2Q4  plan-3  H26  0.020

