# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun 21 03:40:59 2020
#   Inital geometry file: a 154 line input string
#   Ligand name: N-[(2S,4S)-1-({4-[(2,4-dichlorobenzyl)oxy]piperidin-1-yl}sulfonyl)-4-(5-fluoropyrimidin-2-yl)-2-methylpentan-2-yl]-N-hydroxyformamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](C[C@@](C)(C[S](=O)(=O)N1CC[C@@H](CC1)OCc2ccc(Cl)cc2Cl)N(O)C=O)c3ncc(F)cn3
#
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
 QGF  QGF  N-[(2S,4S)-1-({4-[(2,4-dichlorobenzyl)oxy]piperidin-1-yl}sulfonyl)-4-(5-fluoropyrimidin-2-yl)-2-methylpentan-2-yl]-N-hydroxyformamide  ligand  65  36  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_QGF
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
 QGF  C1    C   CH3   0  -0.651  -3.6147  -3.1668   2.4753
 QGF  CL1   CL  CL    0  -0.118   7.6566  -4.3149   0.4568
 QGF  C2    C   CH1   0  -0.347  -4.0700  -1.7898   1.9911
 QGF  CL2   CL  CL    0  -0.114   7.3940   1.0356   0.6224
 QGF  C3    C   CH2   0  -0.398  -2.8565  -1.0110   1.4680
 QGF  C4    C   CT    0   0.029  -3.1122   0.4291   0.9702
 QGF  C5    C   CH3   0  -0.656  -3.8551   1.2129   2.0483
 QGF  C6    C   CH2   0  -0.619  -1.7134   1.0326   0.7026
 QGF  S7    S   S     0   1.380  -1.6736   2.7408   0.1300
 QGF  O8    O   OS    0  -0.670  -2.5863   2.8504  -1.0068
 QGF  O9    O   OS    0  -0.647  -1.8769   3.6146   1.2745
 QGF  N10   N   N     0  -0.556  -0.1694   3.0243  -0.4412
 QGF  C11   C   CH2   0  -0.341   0.2527   2.4858  -1.7340
 QGF  C12   C   CH2   0  -0.470   1.1921   1.2941  -1.5894
 QGF  C13   C   CH1   0   0.087   2.3663   1.6424  -0.6897
 QGF  C14   C   CH2   0  -0.481   1.8603   2.1382   0.6611
 QGF  C15   C   CH2   0  -0.328   0.9306   3.3285   0.4735
 QGF  O16   O   O2    0  -0.500   3.1824   0.4965  -0.5652
 QGF  C17   C   CH2   0  -0.158   4.4882   0.7740  -0.1455
 QGF  C18   C   CR6   0   0.119   5.2602  -0.5066  -0.0032
 QGF  C19   C   CR16  0  -0.337   4.6761  -1.7521  -0.2068
 QGF  C20   C   CR16  0  -0.183   5.4001  -2.9270  -0.0692
 QGF  C21   C   CR6   0  -0.066   6.7376  -2.8593   0.2795
 QGF  C23   C   CR16  0  -0.150   7.3584  -1.6397   0.4925
 QGF  C24   C   CR6   0  -0.102   6.6076  -0.4852   0.3481
 QGF  N26   N   NT    0  -0.155  -3.9039   0.4048  -0.2743
 QGF  O27   O   OH1   0  -0.543  -4.9065   1.3161  -0.4183
 QGF  C28   C   C1    0   0.236  -3.5165  -0.2427  -1.3912
 QGF  O29   O   O     0  -0.455  -4.0315  -0.1289  -2.4838
 QGF  C30   C   CR6   0   0.411  -5.1627  -1.9201   0.9645
 QGF  N31   N   N     0  -0.392  -6.3077  -1.2897   1.1949
 QGF  C32   C   CR16  0  -0.163  -7.2644  -1.3897   0.2823
 QGF  C33   C   CR6   0   0.397  -7.0673  -2.1350  -0.8593
 QGF  F34   F   F     0  -0.292  -8.0232  -2.2352  -1.7851
 QGF  C35   C   CR16  0  -0.158  -5.8572  -2.7794  -1.0221
 QGF  N36   N   N     0  -0.389  -4.9114  -2.6691  -0.1051
 QGF  H1    H   HCH3  0   0.239  -2.8620  -3.0622   3.2569
 QGF  H1A   H   HCH3  0   0.241  -4.4493  -3.7324   2.8897
 QGF  H1B   H   HCH3  0   0.231  -3.1816  -3.7489   1.6620
 QGF  H2    H   HCH1  0   0.268  -4.4910  -1.2551   2.8439
 QGF  H3    H   HCH2  0   0.265  -2.1415  -0.9400   2.2918
 QGF  H3A   H   HCH2  0   0.254  -2.3568  -1.6040   0.6975
 QGF  H5    H   HCH3  0   0.247  -3.2695   1.1713   2.9667
 QGF  H5A   H   HCH3  0   0.254  -4.0025   2.2600   1.8008
 QGF  H5B   H   HCH3  0   0.260  -4.8320   0.7809   2.2512
 QGF  H6    H   HCH2  0   0.321  -1.1067   1.0085   1.6095
 QGF  H6A   H   HCH2  0   0.295  -1.1896   0.4376  -0.0495
 QGF  H11   H   HCH2  0   0.286  -0.6160   2.2229  -2.3341
 QGF  H11A  H   HCH2  0   0.270   0.7621   3.2947  -2.2645
 QGF  H12   H   HCH2  0   0.236   0.6598   0.4321  -1.1760
 QGF  H12A  H   HCH2  0   0.266   1.5452   1.0081  -2.5822
 QGF  H13   H   HCH1  0   0.211   2.9407   2.4523  -1.1676
 QGF  H14   H   HCH2  0   0.239   1.3367   1.3263   1.1758
 QGF  H14A  H   HCH2  0   0.263   2.6861   2.4499   1.3046
 QGF  H15   H   HCH2  0   0.265   1.4810   4.1683   0.0403
 QGF  H15A  H   HCH2  0   0.286   0.5399   3.6722   1.4279
 QGF  H17   H   HCH2  0   0.234   4.9953   1.4310  -0.8665
 QGF  H17A  H   HCH2  0   0.233   4.5020   1.3052   0.8159
 QGF  H19   H   HCR6  0   0.273   3.6320  -1.8156  -0.4774
 QGF  H20   H   HCR6  0   0.284   4.9206  -3.8818  -0.2344
 QGF  H23   H   HCR6  0   0.302   8.4031  -1.5852   0.7647
 QGF  HO27  H   HOH1  0   0.465  -4.4813   2.1141  -0.7771
 QGF  H28   H   H     0   0.197  -2.6686  -0.9161  -1.2078
 QGF  H32   H   HCR6  0   0.298  -8.2000  -0.8717   0.4634
 QGF  H35   H   HCR6  0   0.298  -5.6546  -3.3850  -1.8990

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
 QGF  C1   C2    single    1.529  0.020  1.529
 QGF  CL1  C21   single    1.731  0.020  1.731
 QGF  C2   C3    single    1.534  0.020  1.534
 QGF  C2   C30   single    1.505  0.020  1.505
 QGF  CL2  C24   single    1.734  0.020  1.734
 QGF  C3   C4    single    1.545  0.020  1.545
 QGF  C4   C5    single    1.526  0.020  1.526
 QGF  C4   C6    single    1.547  0.020  1.547
 QGF  C4   N26   single    1.475  0.020  1.475
 QGF  C6   S7    single    1.802  0.020  1.802
 QGF  S7   O8    double    1.462  0.020  1.462
 QGF  S7   O9    double    1.454  0.020  1.454
 QGF  S7   N10   single    1.634  0.020  1.634
 QGF  N10  C11   single    1.463  0.020  1.463
 QGF  N10  C15   single    1.463  0.020  1.463
 QGF  C11  C12   single    1.524  0.020  1.524
 QGF  C12  C13   single    1.520  0.020  1.520
 QGF  C13  C14   single    1.525  0.020  1.525
 QGF  C13  O16   single    1.412  0.020  1.412
 QGF  C14  C15   single    1.522  0.020  1.522
 QGF  O16  C17   single    1.399  0.020  1.399
 QGF  C17  C18   single    1.502  0.020  1.502
 QGF  C18  C19   aromatic  1.391  0.020  1.391
 QGF  C18  C24   aromatic  1.393  0.020  1.393
 QGF  C19  C20   aromatic  1.387  0.020  1.387
 QGF  C20  C21   aromatic  1.384  0.020  1.384
 QGF  C21  C23   aromatic  1.385  0.020  1.385
 QGF  C23  C24   aromatic  1.385  0.020  1.385
 QGF  N26  O27   single    1.362  0.020  1.362
 QGF  N26  C28   single    1.348  0.020  1.348
 QGF  C28  O29   double    1.213  0.020  1.213
 QGF  C30  N31   aromatic  1.327  0.020  1.327
 QGF  C30  N36   aromatic  1.330  0.020  1.330
 QGF  N31  C32   aromatic  1.326  0.020  1.326
 QGF  C32  C33   aromatic  1.378  0.020  1.378
 QGF  C33  F34   single    1.335  0.020  1.335
 QGF  C33  C35   aromatic  1.381  0.020  1.381
 QGF  C35  N36   aromatic  1.322  0.020  1.322
 QGF  C1   H1    single    0.970  0.020  1.090
 QGF  C1   H1A   single    0.970  0.020  1.090
 QGF  C1   H1B   single    0.970  0.020  1.090
 QGF  C2   H2    single    0.970  0.020  1.090
 QGF  C3   H3    single    0.970  0.020  1.090
 QGF  C3   H3A   single    0.970  0.020  1.090
 QGF  C5   H5    single    0.970  0.020  1.090
 QGF  C5   H5A   single    0.970  0.020  1.090
 QGF  C5   H5B   single    0.970  0.020  1.090
 QGF  C6   H6    single    0.970  0.020  1.090
 QGF  C6   H6A   single    0.970  0.020  1.090
 QGF  C11  H11   single    0.970  0.020  1.090
 QGF  C11  H11A  single    0.970  0.020  1.090
 QGF  C12  H12   single    0.970  0.020  1.090
 QGF  C12  H12A  single    0.970  0.020  1.090
 QGF  C13  H13   single    0.970  0.020  1.090
 QGF  C14  H14   single    0.970  0.020  1.090
 QGF  C14  H14A  single    0.970  0.020  1.090
 QGF  C15  H15   single    0.970  0.020  1.090
 QGF  C15  H15A  single    0.970  0.020  1.090
 QGF  C17  H17   single    0.970  0.020  1.090
 QGF  C17  H17A  single    0.970  0.020  1.090
 QGF  C19  H19   single    0.930  0.020  1.080
 QGF  C20  H20   single    0.930  0.020  1.080
 QGF  C23  H23   single    0.930  0.020  1.080
 QGF  O27  HO27  single    0.850  0.020  0.980
 QGF  C28  H28   single    0.930  0.020  1.080
 QGF  C32  H32   single    0.930  0.020  1.080
 QGF  C35  H35   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
 QGF  H1B   C1   H1A  108.11  3.000
 QGF  H1B   C1   H1   108.18  3.000
 QGF  H1A   C1   H1   107.81  3.000
 QGF  H1B   C1   C2   111.29  3.000
 QGF  H1A   C1   C2   111.08  3.000
 QGF  H1    C1   C2   110.25  3.000
 QGF  H2    C2   C30  107.18  3.000
 QGF  H2    C2   C3   108.84  3.000
 QGF  C30   C2   C3   112.69  3.000
 QGF  H2    C2   C1   107.99  3.000
 QGF  C30   C2   C1   110.75  3.000
 QGF  C3    C2   C1   109.25  3.000
 QGF  H3A   C3   H3   105.51  3.000
 QGF  H3A   C3   C4   110.74  3.000
 QGF  H3    C3   C4   106.88  3.000
 QGF  H3A   C3   C2   109.06  3.000
 QGF  H3    C3   C2   107.07  3.000
 QGF  C4    C3   C2   116.89  3.000
 QGF  N26   C4   C6   110.23  3.000
 QGF  N26   C4   C5   110.07  3.000
 QGF  C6    C4   C5   111.23  3.000
 QGF  N26   C4   C3   110.20  3.000
 QGF  C6    C4   C3   105.65  3.000
 QGF  C5    C4   C3   109.37  3.000
 QGF  H5B   C5   H5A  107.68  3.000
 QGF  H5B   C5   H5   108.07  3.000
 QGF  H5A   C5   H5   107.56  3.000
 QGF  H5B   C5   C4   111.42  3.000
 QGF  H5A   C5   C4   113.60  3.000
 QGF  H5    C5   C4   108.31  3.000
 QGF  H6A   C6   H6   107.07  3.000
 QGF  H6A   C6   S7   106.67  3.000
 QGF  H6    C6   S7   105.82  3.000
 QGF  H6A   C6   C4   109.89  3.000
 QGF  H6    C6   C4   110.51  3.000
 QGF  S7    C6   C4   116.41  3.000
 QGF  N10   S7   O9   107.43  3.000
 QGF  N10   S7   O8   106.85  3.000
 QGF  O9    S7   O8   118.66  3.000
 QGF  N10   S7   C6   107.21  3.000
 QGF  O9    S7   C6   108.45  3.000
 QGF  O8    S7   C6   107.72  3.000
 QGF  C15   N10  C11  114.35  3.000
 QGF  C15   N10  S7   120.66  3.000
 QGF  C11   N10  S7   120.72  3.000
 QGF  H11A  C11  H11  106.45  3.000
 QGF  H11A  C11  C12  109.71  3.000
 QGF  H11   C11  C12  110.82  3.000
 QGF  H11A  C11  N10  106.91  3.000
 QGF  H11   C11  N10  110.25  3.000
 QGF  C12   C11  N10  112.45  3.000
 QGF  H12A  C12  H12  107.13  3.000
 QGF  H12A  C12  C13  110.40  3.000
 QGF  H12   C12  C13  109.43  3.000
 QGF  H12A  C12  C11  108.53  3.000
 QGF  H12   C12  C11  110.60  3.000
 QGF  C13   C12  C11  110.68  3.000
 QGF  H13   C13  O16  109.47  3.000
 QGF  H13   C13  C14  108.54  3.000
 QGF  O16   C13  C14  112.17  3.000
 QGF  H13   C13  C12  108.33  3.000
 QGF  O16   C13  C12  108.22  3.000
 QGF  C14   C13  C12  110.03  3.000
 QGF  H14A  C14  H14  107.23  3.000
 QGF  H14A  C14  C15  108.14  3.000
 QGF  H14   C14  C15  110.23  3.000
 QGF  H14A  C14  C13  111.32  3.000
 QGF  H14   C14  C13  109.51  3.000
 QGF  C15   C14  C13  110.35  3.000
 QGF  H15A  C15  H15  106.61  3.000
 QGF  H15A  C15  C14  111.01  3.000
 QGF  H15   C15  C14  109.99  3.000
 QGF  H15A  C15  N10  110.15  3.000
 QGF  H15   C15  N10  106.89  3.000
 QGF  C14   C15  N10  111.95  3.000
 QGF  C17   O16  C13  113.88  3.000
 QGF  H17A  C17  H17  106.21  3.000
 QGF  H17A  C17  C18  108.84  3.000
 QGF  H17   C17  C18  109.55  3.000
 QGF  H17A  C17  O16  111.72  3.000
 QGF  H17   C17  O16  110.62  3.000
 QGF  C18   C17  O16  109.81  3.000
 QGF  C24   C18  C19  117.20  3.000
 QGF  C24   C18  C17  120.54  3.000
 QGF  C19   C18  C17  122.27  3.000
 QGF  H19   C19  C20  118.65  3.000
 QGF  H19   C19  C18  119.68  3.000
 QGF  C20   C19  C18  121.67  3.000
 QGF  H20   C20  C21  120.69  3.000
 QGF  H20   C20  C19  120.10  3.000
 QGF  C21   C20  C19  119.21  3.000
 QGF  C23   C21  C20  121.00  3.000
 QGF  C23   C21  CL1  119.14  3.000
 QGF  C20   C21  CL1  119.86  3.000
 QGF  H23   C23  C24  120.55  3.000
 QGF  H23   C23  C21  121.08  3.000
 QGF  C24   C23  C21  118.37  3.000
 QGF  C23   C24  C18  122.55  3.000
 QGF  C23   C24  CL2  117.96  3.000
 QGF  C18   C24  CL2  119.48  3.000
 QGF  C28   N26  O27  116.44  3.000
 QGF  C28   N26  C4   123.55  3.000
 QGF  O27   N26  C4   118.23  3.000
 QGF  HO27  O27  N26  105.43  3.000
 QGF  H28   C28  O29  122.39  3.000
 QGF  H28   C28  N26  112.22  3.000
 QGF  O29   C28  N26  125.39  3.000
 QGF  N36   C30  N31  124.76  3.000
 QGF  N36   C30  C2   117.41  3.000
 QGF  N31   C30  C2   117.83  3.000
 QGF  C32   N31  C30  117.85  3.000
 QGF  H32   C32  C33  121.35  3.000
 QGF  H32   C32  N31  118.13  3.000
 QGF  C33   C32  N31  120.52  3.000
 QGF  C35   C33  F34  120.73  3.000
 QGF  C35   C33  C32  118.41  3.000
 QGF  F34   C33  C32  120.86  3.000
 QGF  H35   C35  N36  118.27  3.000
 QGF  H35   C35  C33  121.31  3.000
 QGF  N36   C35  C33  120.42  3.000
 QGF  C35   N36  C30  118.02  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
 QGF  CONST_01  C21  C20  C19  C18     0.00   0.0  0
 QGF  CONST_02  C21  C23  C24  C18     0.00   0.0  0
 QGF  CONST_03  C23  C24  C18  C19     0.00   0.0  0
 QGF  CONST_04  C23  C21  C20  C19     0.00   0.0  0
 QGF  CONST_05  C24  C18  C19  C20     0.00   0.0  0
 QGF  CONST_06  C24  C23  C21  C20     0.00   0.0  0
 QGF  CONST_07  C33  C32  N31  C30     0.00   0.0  0
 QGF  CONST_08  C33  C35  N36  C30     0.00   0.0  0
 QGF  CONST_09  C35  N36  C30  N31     0.00   0.0  0
 QGF  CONST_10  C35  C33  C32  N31     0.00   0.0  0
 QGF  CONST_11  N36  C30  N31  C32     0.00   0.0  0
 QGF  CONST_12  N36  C35  C33  C32     0.00   0.0  0
 QGF  CONST_13  C19  C20  C21  CL1   180.00   0.0  0
 QGF  CONST_14  C24  C23  C21  CL1   180.00   0.0  0
 QGF  CONST_15  C32  N31  C30  C2    180.00   0.0  0
 QGF  CONST_16  C35  N36  C30  C2    180.00   0.0  0
 QGF  CONST_17  C19  C18  C24  CL2   180.00   0.0  0
 QGF  CONST_18  C21  C23  C24  CL2   180.00   0.0  0
 QGF  CONST_19  C20  C19  C18  C17   180.00   0.0  0
 QGF  CONST_20  C23  C24  C18  C17   180.00   0.0  0
 QGF  CONST_21  F34  C33  C32  N31   180.00   0.0  0
 QGF  CONST_22  N36  C35  C33  F34   180.00   0.0  0
 QGF  CONST_23  H20  C20  C19  C18   180.00   0.0  0
 QGF  CONST_24  H23  C23  C24  C18   180.00   0.0  0
 QGF  CONST_25  H19  C19  C20  C21   180.00   0.0  0
 QGF  CONST_26  H32  C32  N31  C30   180.00   0.0  0
 QGF  CONST_27  H35  C35  N36  C30   180.00   0.0  0
 QGF  CONST_28  O29  C28  N26  C4    180.00   0.0  0
 QGF  CONST_29  O29  C28  N26  O27     0.00   0.0  0
 QGF  Var_01    C13  C12  C11  N10   -53.07  30.0  1
 QGF  Var_02    C13  C14  C15  N10    54.75  30.0  1
 QGF  Var_03    C14  C15  N10  C11   -52.93  30.0  1
 QGF  Var_04    C15  N10  C11  C12    52.06  30.0  1
 QGF  Var_05    C11  N10  S7   C6     74.97  30.0  3
 QGF  Var_06    C18  C17  O16  C13   178.26  30.0  3
 QGF  Var_07    C19  C18  C17  O16    -3.09  30.0  2
 QGF  Var_08    N10  S7   C6   C4   -165.75  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
 QGF  chir_01  C2   C1   C3   C30  negativ
 QGF  chir_02  C4   C6   C5   C3   positiv
 QGF  chir_03  C13  O16  C12  C14  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
 QGF  plan-1  CL1  0.020
 QGF  plan-1  CL2  0.020
 QGF  plan-1  C17  0.020
 QGF  plan-1  C18  0.020
 QGF  plan-1  C19  0.020
 QGF  plan-1  C20  0.020
 QGF  plan-1  C21  0.020
 QGF  plan-1  C23  0.020
 QGF  plan-1  C24  0.020
 QGF  plan-1  H19  0.020
 QGF  plan-1  H20  0.020
 QGF  plan-1  H23  0.020
 QGF  plan-2  C2   0.020
 QGF  plan-2  C30  0.020
 QGF  plan-2  N31  0.020
 QGF  plan-2  C32  0.020
 QGF  plan-2  C33  0.020
 QGF  plan-2  F34  0.020
 QGF  plan-2  C35  0.020
 QGF  plan-2  N36  0.020
 QGF  plan-2  H32  0.020
 QGF  plan-2  H35  0.020
 QGF  plan-3  C4   0.020
 QGF  plan-3  N26  0.020
 QGF  plan-3  O27  0.020
 QGF  plan-3  C28  0.020
 QGF  plan-3  O29  0.020
 QGF  plan-3  H28  0.020

