# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 07:27:05 2020
#   Inital geometry file: a 127 line input string
#   Ligand name: 4-[(3-chloro-4-{[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino}phenyl)sulfonyl]-N,N-dimethylbenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)C(=O)c1ccc(cc1)[S](=O)(=O)c2ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c2
#
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
 AZX  AZX  4-[(3-chloro-4-{[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino}phenyl)sulfonyl]-N,N-dimethylbenzamide  ligand  49  31  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_AZX
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
 AZX  F29   F   F     0  -0.300  -7.0923  -2.2646  -0.4471
 AZX  C27   C   CT    0   1.014  -5.9542  -2.0136   0.2049
 AZX  F30   F   F     0  -0.293  -6.1783  -2.2599   1.4926
 AZX  F31   F   F     0  -0.306  -5.0490  -2.9019  -0.2298
 AZX  C24   C   CT    0  -0.100  -5.4860  -0.5729  -0.0653
 AZX  O25   O   OH1   0  -0.649  -5.5056  -0.3309  -1.4432
 AZX  C26   C   CH3   0  -0.675  -6.4290   0.4341   0.5874
 AZX  C23   C   C     0   0.534  -4.0835  -0.3660   0.5493
 AZX  O28   O   O     0  -0.425  -3.7742  -0.8544   1.6127
 AZX  N22   N   NH1   0  -0.746  -3.3012   0.4515  -0.1990
 AZX  C18   C   CR6   0   0.483  -2.0192   0.9010   0.0766
 AZX  C17   C   CR16  0  -0.301  -1.4315   0.8319   1.3420
 AZX  C16   C   CR16  0  -0.219  -0.1580   1.3236   1.5577
 AZX  C19   C   CR6   0  -0.127  -1.2775   1.4858  -0.9618
 AZX  CL1   CL  CL    0  -0.086  -1.9602   1.6031  -2.5466
 AZX  C20   C   CR16  0  -0.183  -0.0062   1.9813  -0.7560
 AZX  C15   C   CR6   0  -0.197   0.5504   1.8898   0.5102
 AZX  S12   S   S     0   1.226   2.1824   2.5173   0.7888
 AZX  O14   O   OS    0  -0.644   2.4515   3.5362  -0.2194
 AZX  O15   O   OS    0  -0.643   2.2971   2.8445   2.2051
 AZX  C1    C   CR6   0  -0.171   3.2354   1.1282   0.4602
 AZX  C6    C   CR16  0  -0.222   3.4860   0.2138   1.4748
 AZX  C5    C   CR16  0  -0.254   4.3008  -0.8741   1.2124
 AZX  C2    C   CR16  0  -0.225   3.7949   0.9819  -0.8005
 AZX  C3    C   CR16  0  -0.235   4.6313  -0.0960  -1.0423
 AZX  C4    C   CR6   0  -0.060   4.8914  -1.0232  -0.0388
 AZX  C7    C   C     0   0.513   5.7042  -2.2535  -0.3149
 AZX  O8    O   O     0  -0.485   5.1883  -3.3484  -0.1296
 AZX  N9    N   NT    0  -0.436   6.9510  -2.0844  -0.7835
 AZX  C11   C   CH3   0  -0.525   7.7348  -3.2303  -1.1969
 AZX  C10   C   CH3   0  -0.528   7.6773  -0.8301  -0.7699
 AZX  HO25  H   HOH1  0   0.470  -4.9962  -0.9934  -1.9277
 AZX  H261  H   HCH3  0   0.265  -6.4175   0.3505   1.6718
 AZX  H262  H   HCH3  0   0.272  -6.1168   1.4439   0.3237
 AZX  H263  H   HCH3  0   0.272  -7.4510   0.2953   0.2362
 AZX  HN22  H   HNH1  0   0.411  -3.7029   0.7477  -1.0788
 AZX  H17   H   HCR6  0   0.307  -1.9697   0.4039   2.1707
 AZX  H16   H   HCR6  0   0.294   0.2615   1.2674   2.5527
 AZX  H20   H   HCR6  0   0.308   0.5316   2.4344  -1.5777
 AZX  H6    H   HCR6  0   0.288   3.0566   0.3350   2.4603
 AZX  H5    H   HCR6  0   0.280   4.4915  -1.5962   1.9952
 AZX  H2    H   HCR6  0   0.289   3.5971   1.6954  -1.5885
 AZX  H3    H   HCR6  0   0.284   5.0787  -0.2077  -2.0217
 AZX  H111  H   HCH3  0   0.248   8.2616  -2.9903  -2.1206
 AZX  H112  H   HCH3  0   0.244   8.4771  -3.4901  -0.4389
 AZX  H113  H   HCH3  0   0.259   7.0979  -4.0909  -1.3729
 AZX  H101  H   HCH3  0   0.265   7.1569  -0.0680  -0.1993
 AZX  H102  H   HCH3  0   0.257   8.6499  -0.9861  -0.3006
 AZX  H103  H   HCH3  0   0.249   7.8455  -0.4584  -1.7822

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
 AZX  F29  C27   single    1.335  0.020  1.335
 AZX  C27  F30   single    1.330  0.020  1.330
 AZX  C27  F31   single    1.341  0.020  1.341
 AZX  C27  C24   single    1.539  0.020  1.539
 AZX  C24  C26   single    1.526  0.020  1.526
 AZX  C24  O25   single    1.399  0.020  1.399
 AZX  C24  C23   single    1.545  0.020  1.545
 AZX  O25  HO25  single    0.850  0.020  0.980
 AZX  C26  H261  single    0.970  0.020  1.090
 AZX  C26  H262  single    0.970  0.020  1.090
 AZX  C26  H263  single    0.970  0.020  1.090
 AZX  C23  O28   double    1.210  0.020  1.210
 AZX  C23  N22   single    1.357  0.020  1.357
 AZX  N22  C18   single    1.386  0.020  1.386
 AZX  N22  HN22  single    0.860  0.020  1.020
 AZX  C18  C17   aromatic  1.397  0.020  1.397
 AZX  C18  C19   aromatic  1.404  0.020  1.404
 AZX  C17  C16   aromatic  1.382  0.020  1.382
 AZX  C17  H17   single    0.930  0.020  1.080
 AZX  C16  C15   aromatic  1.385  0.020  1.385
 AZX  C16  H16   single    0.930  0.020  1.080
 AZX  C19  CL1   single    1.730  0.020  1.730
 AZX  C19  C20   aromatic  1.380  0.020  1.380
 AZX  C20  C15   aromatic  1.386  0.020  1.386
 AZX  C20  H20   single    0.930  0.020  1.080
 AZX  C15  S12   single    1.771  0.020  1.771
 AZX  S12  O14   double    1.458  0.020  1.458
 AZX  S12  O15   double    1.458  0.020  1.458
 AZX  S12  C1    single    1.774  0.020  1.774
 AZX  C1   C2    aromatic  1.387  0.020  1.387
 AZX  C1   C6    aromatic  1.389  0.020  1.389
 AZX  C6   C5    aromatic  1.384  0.020  1.384
 AZX  C6   H6    single    0.930  0.020  1.080
 AZX  C5   C4    aromatic  1.392  0.020  1.392
 AZX  C5   H5    single    0.930  0.020  1.080
 AZX  C2   C3    aromatic  1.386  0.020  1.386
 AZX  C2   H2    single    0.930  0.020  1.080
 AZX  C3   C4    aromatic  1.391  0.020  1.391
 AZX  C3   H3    single    0.930  0.020  1.080
 AZX  C4   C7    single    1.500  0.020  1.500
 AZX  C7   N9    single    1.343  0.020  1.343
 AZX  C7   O8    double    1.224  0.020  1.224
 AZX  N9   C11   single    1.449  0.020  1.449
 AZX  N9   C10   single    1.449  0.020  1.449
 AZX  C11  H111  single    0.970  0.020  1.090
 AZX  C11  H112  single    0.970  0.020  1.090
 AZX  C11  H113  single    0.970  0.020  1.090
 AZX  C10  H101  single    0.970  0.020  1.090
 AZX  C10  H102  single    0.970  0.020  1.090
 AZX  C10  H103  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
 AZX  C24   C27  F31   110.98  3.000
 AZX  C24   C27  F30   113.24  3.000
 AZX  F31   C27  F30   107.75  3.000
 AZX  C24   C27  F29   110.46  3.000
 AZX  F31   C27  F29   107.01  3.000
 AZX  F30   C27  F29   107.12  3.000
 AZX  C23   C24  C26   107.60  3.000
 AZX  C23   C24  O25   112.42  3.000
 AZX  C26   C24  O25   107.36  3.000
 AZX  C23   C24  C27   109.37  3.000
 AZX  O25   C24  C27   109.30  3.000
 AZX  C26   C24  C27   110.77  3.000
 AZX  HO25  O25  C24   111.58  3.000
 AZX  H263  C26  H262  107.99  3.000
 AZX  H263  C26  H261  108.75  3.000
 AZX  H262  C26  H261  108.04  3.000
 AZX  H263  C26  C24   110.96  3.000
 AZX  H262  C26  C24   109.33  3.000
 AZX  H261  C26  C24   111.66  3.000
 AZX  N22   C23  O28   125.48  3.000
 AZX  N22   C23  C24   112.62  3.000
 AZX  O28   C23  C24   121.83  3.000
 AZX  HN22  N22  C18   116.44  3.000
 AZX  HN22  N22  C23   115.30  3.000
 AZX  C18   N22  C23   128.24  3.000
 AZX  C19   C18  C17   117.94  3.000
 AZX  C19   C18  N22   118.47  3.000
 AZX  C17   C18  N22   123.58  3.000
 AZX  H17   C17  C16   118.81  3.000
 AZX  H17   C17  C18   120.43  3.000
 AZX  C16   C17  C18   120.76  3.000
 AZX  H16   C16  C15   121.24  3.000
 AZX  H16   C16  C17   118.86  3.000
 AZX  C15   C16  C17   119.90  3.000
 AZX  C20   C19  CL1   118.42  3.000
 AZX  C20   C19  C18   121.74  3.000
 AZX  CL1   C19  C18   119.84  3.000
 AZX  H20   C20  C15   121.47  3.000
 AZX  H20   C20  C19   119.68  3.000
 AZX  C15   C20  C19   118.85  3.000
 AZX  S12   C15  C20   119.37  3.000
 AZX  S12   C15  C16   119.81  3.000
 AZX  C20   C15  C16   120.82  3.000
 AZX  C1    S12  O15   107.99  3.000
 AZX  C1    S12  O14   108.03  3.000
 AZX  O15   S12  O14   120.01  3.000
 AZX  C1    S12  C15   103.92  3.000
 AZX  O15   S12  C15   107.75  3.000
 AZX  O14   S12  C15   107.99  3.000
 AZX  C2    C1   C6    121.46  3.000
 AZX  C6    C1   S12   119.17  3.000
 AZX  C2    C1   S12   119.37  3.000
 AZX  H6    C6   C5    119.63  3.000
 AZX  H6    C6   C1    121.34  3.000
 AZX  C5    C6   C1    119.03  3.000
 AZX  H5    C5   C4    120.28  3.000
 AZX  H5    C5   C6    119.41  3.000
 AZX  C4    C5   C6    120.30  3.000
 AZX  H2    C2   C3    119.77  3.000
 AZX  H2    C2   C1    121.27  3.000
 AZX  C3    C2   C1    118.95  3.000
 AZX  H3    C3   C4    120.45  3.000
 AZX  H3    C3   C2    119.18  3.000
 AZX  C4    C3   C2    120.37  3.000
 AZX  C7    C4   C3    121.01  3.000
 AZX  C7    C4   C5    118.90  3.000
 AZX  C3    C4   C5    119.86  3.000
 AZX  N9    C7   O8    123.83  3.000
 AZX  O8    C7   C4    118.50  3.000
 AZX  N9    C7   C4    117.65  3.000
 AZX  C10   N9   C11   114.59  3.000
 AZX  C10   N9   C7    124.82  3.000
 AZX  C11   N9   C7    120.16  3.000
 AZX  H113  C11  H112  108.83  3.000
 AZX  H113  C11  H111  108.71  3.000
 AZX  H112  C11  H111  108.18  3.000
 AZX  H113  C11  N9    110.86  3.000
 AZX  H112  C11  N9    110.97  3.000
 AZX  H111  C11  N9    109.21  3.000
 AZX  H103  C10  H102  108.07  3.000
 AZX  H103  C10  H101  108.82  3.000
 AZX  H102  C10  H101  107.57  3.000
 AZX  H103  C10  N9    111.30  3.000
 AZX  H102  C10  N9    109.08  3.000
 AZX  H101  C10  N9    111.86  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
 AZX  CONST_01  C15   C16  C17  C18     0.00   0.0  0
 AZX  CONST_02  C15   C20  C19  C18     0.00   0.0  0
 AZX  CONST_03  C20   C19  C18  C17     0.00   0.0  0
 AZX  CONST_04  C20   C15  C16  C17     0.00   0.0  0
 AZX  CONST_05  C19   C18  C17  C16     0.00   0.0  0
 AZX  CONST_06  C19   C20  C15  C16     0.00   0.0  0
 AZX  CONST_07  C4    C3   C2   C1      0.00   0.0  0
 AZX  CONST_08  C4    C5   C6   C1      0.00   0.0  0
 AZX  CONST_09  C3    C2   C1   C6      0.00   0.0  0
 AZX  CONST_10  C3    C4   C5   C6      0.00   0.0  0
 AZX  CONST_11  C2    C1   C6   C5      0.00   0.0  0
 AZX  CONST_12  C2    C3   C4   C5      0.00   0.0  0
 AZX  CONST_13  C16   C17  C18  N22   180.00   0.0  0
 AZX  CONST_14  C20   C19  C18  N22   180.00   0.0  0
 AZX  CONST_15  CL1   C19  C18  C17   180.00   0.0  0
 AZX  CONST_16  S12   C15  C16  C17   180.00   0.0  0
 AZX  CONST_17  S12   C15  C20  C19   180.00   0.0  0
 AZX  CONST_18  C15   C20  C19  CL1   180.00   0.0  0
 AZX  CONST_19  C3    C2   C1   S12   180.00   0.0  0
 AZX  CONST_20  C5    C6   C1   S12   180.00   0.0  0
 AZX  CONST_21  C7    C4   C5   C6    180.00   0.0  0
 AZX  CONST_22  C7    C4   C3   C2    180.00   0.0  0
 AZX  CONST_23  H16   C16  C17  C18   180.00   0.0  0
 AZX  CONST_24  H20   C20  C19  C18   180.00   0.0  0
 AZX  CONST_25  H17   C17  C18  C19   180.00   0.0  0
 AZX  CONST_26  H3    C3   C2   C1    180.00   0.0  0
 AZX  CONST_27  H5    C5   C6   C1    180.00   0.0  0
 AZX  CONST_28  H2    C2   C1   C6    180.00   0.0  0
 AZX  CONST_29  H6    C6   C1   C2    180.00   0.0  0
 AZX  CONST_31  C19   C18  N22  C23   180.00   0.0  0
 AZX  CONST_32  HN22  N22  C18  C17   180.00   0.0  0
 AZX  CONST_33  C18   N22  C23  C24   180.00   0.0  0
 AZX  CONST_34  C18   N22  C23  O28     0.00   0.0  0
 AZX  CONST_35  C11   N9   C7   C4    180.00   0.0  0
 AZX  CONST_36  C10   N9   C7   C4      0.00   0.0  0
 AZX  CONST_37  C11   N9   C7   O8      0.00   0.0  0
 AZX  CONST_38  C10   N9   C7   O8    180.00   0.0  0
 AZX  Var_01    C1    S12  C15  C16    90.27  30.0  2
 AZX  Var_02    C2    C1   S12  C15    94.98  30.0  2
 AZX  Var_03    N9    C7   C4   C5   -127.32  30.0  2
 AZX  Var_04    H111  C11  N9   C7    138.01  30.0  3
 AZX  Var_05    H101  C10  N9   C7      8.68  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
 AZX  chir_01  C24  C26  O25  C23  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
 AZX  plan-1  N22   0.020
 AZX  plan-1  C18   0.020
 AZX  plan-1  C17   0.020
 AZX  plan-1  C16   0.020
 AZX  plan-1  C19   0.020
 AZX  plan-1  CL1   0.020
 AZX  plan-1  C20   0.020
 AZX  plan-1  C15   0.020
 AZX  plan-1  S12   0.020
 AZX  plan-1  H17   0.020
 AZX  plan-1  H16   0.020
 AZX  plan-1  H20   0.020
 AZX  plan-2  S12   0.020
 AZX  plan-2  C1    0.020
 AZX  plan-2  C6    0.020
 AZX  plan-2  C5    0.020
 AZX  plan-2  C2    0.020
 AZX  plan-2  C3    0.020
 AZX  plan-2  C4    0.020
 AZX  plan-2  C7    0.020
 AZX  plan-2  H6    0.020
 AZX  plan-2  H5    0.020
 AZX  plan-2  H2    0.020
 AZX  plan-2  H3    0.020
 AZX  plan-3  C24   0.020
 AZX  plan-3  C23   0.020
 AZX  plan-3  O28   0.020
 AZX  plan-3  N22   0.020
 AZX  plan-3  C18   0.020
 AZX  plan-3  HN22  0.020
 AZX  plan-4  C4    0.020
 AZX  plan-4  C7    0.020
 AZX  plan-4  O8    0.020
 AZX  plan-4  N9    0.020
 AZX  plan-4  C11   0.020
 AZX  plan-4  C10   0.020

