# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 18:48:31 2020
#   Inital geometry file: a 126 line input string
#   Ligand name: (2R)-N-{4-[ethyl(phenyl)sulfamoyl]-2-methylphenyl}-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(c1ccccc1)[S](=O)(=O)c2ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(C)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
 TF2  TF2  (2R)-N-{4-[ethyl(phenyl)sulfamoyl]-2-methylphenyl}-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide  ligand  50  29  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_TF2
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
 TF2  C1    C  CR6   0  -0.190  -1.2184  -0.8417   1.4976
 TF2  S1    S  S     0   1.359  -1.5911  -1.1787   3.1921
 TF2  C2    C  CR16  0  -0.294  -2.0917  -0.0675   0.7458
 TF2  C3    C  CR16  0  -0.244  -0.0269  -1.3027   0.9565
 TF2  N1    N  N     0  -0.652  -0.9267   0.0800   4.0584
 TF2  O1    O  OS    0  -0.639  -0.8802  -2.3826   3.5810
 TF2  O2    O  OS    0  -0.647  -3.0312  -1.1019   3.3696
 TF2  C4    C  CR6   0   0.080  -1.7792   0.2799  -0.5608
 TF2  C5    C  CR16  0  -0.262   0.2919  -0.9744  -0.3486
 TF2  C6    C  CR6   0   0.269   0.4969   0.0516   4.1752
 TF2  C7    C  CH2   0  -0.318  -1.5604   1.3997   3.9057
 TF2  C8    C  CR6   0   0.321  -0.5708  -0.1821  -1.0992
 TF2  C9    C  CH3   0  -0.761  -2.7110   1.1319  -1.3694
 TF2  C10   C  CR16  0  -0.244   1.3050   0.7402   3.2763
 TF2  C11   C  CR16  0  -0.248   1.0705  -0.6621   5.2201
 TF2  C12   C  CH3   0  -0.663  -1.2249   2.2980   5.0802
 TF2  N2    N  NH1   0  -0.731  -0.2818   0.1568  -2.4321
 TF2  C13   C  CR16  0  -0.258   2.6844   0.7127   3.4247
 TF2  C14   C  CR16  0  -0.263   2.4502  -0.6942   5.3594
 TF2  C15   C  C     0   0.514   0.9268   0.5099  -2.9124
 TF2  C16   C  CR16  0  -0.248   3.2594  -0.0080   4.4626
 TF2  C17   C  CT    0  -0.076   0.9857   0.9373  -4.4007
 TF2  O3    O  O     0  -0.439   1.9477   0.5358  -2.2556
 TF2  C18   C  CT    0   1.018   0.7928  -0.3045  -5.2871
 TF2  C19   C  CH3   0  -0.693  -0.0479   2.0148  -4.7195
 TF2  O4    O  OH1   0  -0.658   2.2572   1.4327  -4.6617
 TF2  F1    F  F     0  -0.297   0.9970  -0.0172  -6.5719
 TF2  F2    F  F     0  -0.302   1.6508  -1.2729  -4.9500
 TF2  F3    F  F     0  -0.305  -0.4412  -0.8175  -5.1880
 TF2  H2    H  HCR6  0   0.285  -3.0252   0.2792   1.1696
 TF2  H3    H  HCR6  0   0.289   0.6481  -1.9222   1.5299
 TF2  H5    H  HCR6  0   0.284   1.2053  -1.3574  -0.7769
 TF2  H7C1  H  HCH2  0   0.272  -2.6373   1.2519   3.8691
 TF2  H7C2  H  HCH2  0   0.239  -1.2666   1.8736   2.9632
 TF2  H9C1  H  HCH3  0   0.260  -3.1158   0.5905  -2.2281
 TF2  H9C2  H  HCH3  0   0.274  -3.5584   1.4584  -0.7705
 TF2  H9C3  H  HCH3  0   0.261  -2.2084   2.0243  -1.7475
 TF2  H10   H  HCR6  0   0.263   0.8636   1.3038   2.4637
 TF2  H11   H  HCR6  0   0.263   0.4355  -1.1807   5.9257
 TF2  H121  H  HCH3  0   0.247  -1.7550   3.2433   4.9674
 TF2  H122  H  HCH3  0   0.237  -1.5365   1.8429   6.0199
 TF2  H123  H  HCH3  0   0.237  -0.1603   2.5203   5.1397
 TF2  HA    H  HNH1  0   0.416  -1.0780   0.2346  -3.0458
 TF2  H13   H  HCR6  0   0.263   3.3085   1.2529   2.7252
 TF2  H14   H  HCR6  0   0.262   2.8945  -1.2489   6.1753
 TF2  H16   H  HCR6  0   0.261   4.3353  -0.0299   4.5771
 TF2  H191  H  HCH3  0   0.243  -1.0767   1.6634  -4.6623
 TF2  H192  H  HCH3  0   0.274   0.0651   2.8426  -4.0206
 TF2  H193  H  HCH3  0   0.279   0.1097   2.4012  -5.7254
 TF2  H4    H  HOH1  0   0.462   2.8373   1.1744  -3.9289

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
 TF2  C1   S1    single    1.768  0.020  1.768
 TF2  C1   C2    aromatic  1.388  0.020  1.388
 TF2  C1   C3    aromatic  1.387  0.020  1.387
 TF2  S1   N1    single    1.666  0.020  1.666
 TF2  S1   O1    double    1.451  0.020  1.451
 TF2  S1   O2    double    1.453  0.020  1.453
 TF2  C2   C4    aromatic  1.388  0.020  1.388
 TF2  C2   H2    single    0.930  0.020  1.080
 TF2  C3   C5    aromatic  1.383  0.020  1.383
 TF2  C3   H3    single    0.930  0.020  1.080
 TF2  N1   C6    single    1.429  0.020  1.429
 TF2  N1   C7    single    1.472  0.020  1.472
 TF2  C4   C8    aromatic  1.401  0.020  1.401
 TF2  C4   C9    single    1.499  0.020  1.499
 TF2  C5   C8    aromatic  1.391  0.020  1.391
 TF2  C5   H5    single    0.930  0.020  1.080
 TF2  C6   C10   aromatic  1.391  0.020  1.391
 TF2  C6   C11   aromatic  1.389  0.020  1.389
 TF2  C7   C12   single    1.516  0.020  1.516
 TF2  C7   H7C1  single    0.970  0.020  1.090
 TF2  C7   H7C2  single    0.970  0.020  1.090
 TF2  C8   N2    single    1.405  0.020  1.405
 TF2  C9   H9C1  single    0.970  0.020  1.090
 TF2  C9   H9C2  single    0.970  0.020  1.090
 TF2  C9   H9C3  single    0.970  0.020  1.090
 TF2  C10  C13   aromatic  1.388  0.020  1.388
 TF2  C10  H10   single    0.930  0.020  1.080
 TF2  C11  C14   aromatic  1.387  0.020  1.387
 TF2  C11  H11   single    0.930  0.020  1.080
 TF2  C12  H121  single    0.970  0.020  1.090
 TF2  C12  H122  single    0.970  0.020  1.090
 TF2  C12  H123  single    0.970  0.020  1.090
 TF2  N2   C15   single    1.348  0.020  1.348
 TF2  N2   HA    single    0.860  0.020  1.020
 TF2  C13  C16   aromatic  1.388  0.020  1.388
 TF2  C13  H13   single    0.930  0.020  1.080
 TF2  C14  C16   aromatic  1.389  0.020  1.389
 TF2  C14  H14   single    0.930  0.020  1.080
 TF2  C15  C17   single    1.550  0.020  1.550
 TF2  C15  O3    double    1.214  0.020  1.214
 TF2  C16  H16   single    0.930  0.020  1.080
 TF2  C17  C18   single    1.538  0.020  1.538
 TF2  C17  C19   single    1.527  0.020  1.527
 TF2  C17  O4    single    1.389  0.020  1.389
 TF2  C18  F1    single    1.332  0.020  1.332
 TF2  C18  F2    single    1.337  0.020  1.337
 TF2  C18  F3    single    1.340  0.020  1.340
 TF2  C19  H191  single    0.970  0.020  1.090
 TF2  C19  H192  single    0.970  0.020  1.090
 TF2  C19  H193  single    0.970  0.020  1.090
 TF2  O4   H4    single    0.850  0.020  0.980

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
 TF2  C3    C1   C2    120.95  3.000
 TF2  C3    C1   S1    119.45  3.000
 TF2  C2    C1   S1    119.53  3.000
 TF2  O2    S1   O1    119.78  3.000
 TF2  O2    S1   N1    106.96  3.000
 TF2  O1    S1   N1    106.98  3.000
 TF2  O2    S1   C1    108.42  3.000
 TF2  O1    S1   C1    108.16  3.000
 TF2  N1    S1   C1    105.69  3.000
 TF2  H2    C2   C4    118.87  3.000
 TF2  H2    C2   C1    120.61  3.000
 TF2  C4    C2   C1    120.52  3.000
 TF2  H3    C3   C5    119.51  3.000
 TF2  H3    C3   C1    121.33  3.000
 TF2  C5    C3   C1    119.15  3.000
 TF2  C7    N1   C6    117.09  3.000
 TF2  C7    N1   S1    116.85  3.000
 TF2  C6    N1   S1    115.14  3.000
 TF2  C9    C4   C8    121.07  3.000
 TF2  C9    C4   C2    120.67  3.000
 TF2  C8    C4   C2    118.26  3.000
 TF2  H5    C5   C8    120.85  3.000
 TF2  H5    C5   C3    119.04  3.000
 TF2  C8    C5   C3    120.09  3.000
 TF2  C11   C6   C10   120.03  3.000
 TF2  C11   C6   N1    118.89  3.000
 TF2  C10   C6   N1    121.07  3.000
 TF2  H7C2  C7   H7C1  107.18  3.000
 TF2  H7C2  C7   C12   110.54  3.000
 TF2  H7C1  C7   C12   109.00  3.000
 TF2  H7C2  C7   N1    111.22  3.000
 TF2  H7C1  C7   N1    107.94  3.000
 TF2  C12   C7   N1    110.83  3.000
 TF2  N2    C8   C5    121.44  3.000
 TF2  N2    C8   C4    117.53  3.000
 TF2  C5    C8   C4    121.01  3.000
 TF2  H9C3  C9   H9C2  107.70  3.000
 TF2  H9C3  C9   H9C1  107.66  3.000
 TF2  H9C2  C9   H9C1  107.03  3.000
 TF2  H9C3  C9   C4    111.42  3.000
 TF2  H9C2  C9   C4    110.96  3.000
 TF2  H9C1  C9   C4    111.86  3.000
 TF2  H10   C10  C13   119.72  3.000
 TF2  H10   C10  C6    120.38  3.000
 TF2  C13   C10  C6    119.90  3.000
 TF2  H11   C11  C14   120.49  3.000
 TF2  H11   C11  C6    119.63  3.000
 TF2  C14   C11  C6    119.87  3.000
 TF2  H123  C12  H122  108.52  3.000
 TF2  H123  C12  H121  107.71  3.000
 TF2  H122  C12  H121  108.21  3.000
 TF2  H123  C12  C7    112.30  3.000
 TF2  H122  C12  C7    110.94  3.000
 TF2  H121  C12  C7    109.04  3.000
 TF2  HA    N2   C15   118.10  3.000
 TF2  HA    N2   C8    115.69  3.000
 TF2  C15   N2   C8    125.85  3.000
 TF2  H13   C13  C16   120.24  3.000
 TF2  H13   C13  C10   119.63  3.000
 TF2  C16   C13  C10   120.13  3.000
 TF2  H14   C14  C16   120.06  3.000
 TF2  H14   C14  C11   119.73  3.000
 TF2  C16   C14  C11   120.21  3.000
 TF2  O3    C15  C17   118.80  3.000
 TF2  O3    C15  N2    124.53  3.000
 TF2  C17   C15  N2    116.66  3.000
 TF2  H16   C16  C14   120.06  3.000
 TF2  H16   C16  C13   120.09  3.000
 TF2  C14   C16  C13   119.85  3.000
 TF2  O4    C17  C19   109.19  3.000
 TF2  O4    C17  C18   107.12  3.000
 TF2  C19   C17  C18   111.38  3.000
 TF2  O4    C17  C15   108.27  3.000
 TF2  C19   C17  C15   111.69  3.000
 TF2  C18   C17  C15   109.03  3.000
 TF2  F3    C18  F2    107.16  3.000
 TF2  F3    C18  F1    107.16  3.000
 TF2  F2    C18  F1    107.52  3.000
 TF2  F3    C18  C17   112.45  3.000
 TF2  F2    C18  C17   111.04  3.000
 TF2  F1    C18  C17   111.26  3.000
 TF2  H193  C19  H192  107.94  3.000
 TF2  H193  C19  H191  107.45  3.000
 TF2  H192  C19  H191  108.04  3.000
 TF2  H193  C19  C17   110.20  3.000
 TF2  H192  C19  C17   109.40  3.000
 TF2  H191  C19  C17   113.64  3.000
 TF2  H4    O4   C17   108.09  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
 TF2  CONST_01  C8    C4   C2   C1      0.00   0.0  0
 TF2  CONST_02  C8    C5   C3   C1      0.00   0.0  0
 TF2  CONST_03  C5    C3   C1   C2      0.00   0.0  0
 TF2  CONST_04  C5    C8   C4   C2      0.00   0.0  0
 TF2  CONST_05  C4    C2   C1   C3      0.00   0.0  0
 TF2  CONST_06  C4    C8   C5   C3      0.00   0.0  0
 TF2  CONST_07  C16   C13  C10  C6      0.00   0.0  0
 TF2  CONST_08  C16   C14  C11  C6      0.00   0.0  0
 TF2  CONST_09  C14   C11  C6   C10     0.00   0.0  0
 TF2  CONST_10  C14   C16  C13  C10     0.00   0.0  0
 TF2  CONST_11  C13   C10  C6   C11     0.00   0.0  0
 TF2  CONST_12  C13   C16  C14  C11     0.00   0.0  0
 TF2  CONST_13  C9    C4   C2   C1    180.00   0.0  0
 TF2  CONST_14  C4    C2   C1   S1    180.00   0.0  0
 TF2  CONST_15  C5    C3   C1   S1    180.00   0.0  0
 TF2  CONST_16  N2    C8   C4   C2    180.00   0.0  0
 TF2  CONST_17  N2    C8   C5   C3    180.00   0.0  0
 TF2  CONST_18  C13   C10  C6   N1    180.00   0.0  0
 TF2  CONST_19  C14   C11  C6   N1    180.00   0.0  0
 TF2  CONST_20  C9    C4   C8   C5    180.00   0.0  0
 TF2  CONST_21  H5    C5   C3   C1    180.00   0.0  0
 TF2  CONST_22  H3    C3   C1   C2    180.00   0.0  0
 TF2  CONST_23  H2    C2   C1   C3    180.00   0.0  0
 TF2  CONST_24  H13   C13  C10  C6    180.00   0.0  0
 TF2  CONST_25  H14   C14  C11  C6    180.00   0.0  0
 TF2  CONST_26  H11   C11  C6   C10   180.00   0.0  0
 TF2  CONST_27  H16   C16  C13  C10   180.00   0.0  0
 TF2  CONST_28  H10   C10  C6   C11   180.00   0.0  0
 TF2  CONST_36  C17   C15  N2   C8    180.00   0.0  0
 TF2  CONST_37  O3    C15  N2   C8      0.00   0.0  0
 TF2  Var_01    C6    N1   S1   C1    -73.83  30.0  3
 TF2  Var_02    N1    S1   C1   C2    -88.48  30.0  2
 TF2  Var_03    H9C1  C9   C4   C2   -115.41  30.0  2
 TF2  Var_04    C12   C7   N1   C6    -58.57  30.0  3
 TF2  Var_05    H121  C12  C7   N1   -176.66  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
 TF2  chir_01  C17  C18  C19  O4  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
 TF2  plan-1  C1   0.020
 TF2  plan-1  S1   0.020
 TF2  plan-1  C2   0.020
 TF2  plan-1  C3   0.020
 TF2  plan-1  C4   0.020
 TF2  plan-1  C5   0.020
 TF2  plan-1  C8   0.020
 TF2  plan-1  C9   0.020
 TF2  plan-1  N2   0.020
 TF2  plan-1  H2   0.020
 TF2  plan-1  H3   0.020
 TF2  plan-1  H5   0.020
 TF2  plan-2  N1   0.020
 TF2  plan-2  C6   0.020
 TF2  plan-2  C10  0.020
 TF2  plan-2  C11  0.020
 TF2  plan-2  C13  0.020
 TF2  plan-2  C14  0.020
 TF2  plan-2  C16  0.020
 TF2  plan-2  H10  0.020
 TF2  plan-2  H11  0.020
 TF2  plan-2  H13  0.020
 TF2  plan-2  H14  0.020
 TF2  plan-2  H16  0.020
 TF2  plan-3  C8   0.020
 TF2  plan-3  N2   0.020
 TF2  plan-3  C15  0.020
 TF2  plan-3  C17  0.020
 TF2  plan-3  O3   0.020
 TF2  plan-3  HA   0.020
 TF2  plan-4  S1   0.020
 TF2  plan-4  N1   0.020
 TF2  plan-4  C6   0.020
 TF2  plan-4  C7   0.020

