# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 23:40:11 2020
#   Inital geometry file: a 90 line input string
#   Ligand name: 4-(2-methyl-1,3-thiazol-4-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1scc(n1)c2ccc(cc2)[S](=O)(=O)NCCC(F)(F)F
#
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
 2G1  2G1  4-(2-methyl-1,3-thiazol-4-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide  ligand  35  22  .  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_2G1
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
 2G1  C01  C  CH3   0  -0.720   6.0359   2.2828  -1.4677
 2G1  C02  C  CR5   0   0.052   5.2416   1.4133  -0.5571
 2G1  N03  N  N     0  -0.400   4.0761   0.9289  -0.8327
 2G1  C04  C  CR5   0   0.367   3.5794   0.1618   0.1860
 2G1  C05  C  CR15  0  -0.580   4.3994   0.0643   1.2733
 2G1  S06  S  S2    0   0.250   5.8282   0.9569   1.0045
 2G1  C07  C  CR6   0   0.069   2.2608  -0.4637   0.0395
 2G1  C08  C  CR16  0  -0.318   1.7500  -1.3180   1.0209
 2G1  C09  C  CR16  0  -0.211   0.5062  -1.9010   0.8784
 2G1  C10  C  CR6   0  -0.222  -0.2452  -1.6336  -0.2607
 2G1  C11  C  CR16  0  -0.210   0.2414  -0.7922  -1.2504
 2G1  C12  C  CR16  0  -0.284   1.4903  -0.2132  -1.0963
 2G1  S13  S  S     0   1.374  -1.8606  -2.3381  -0.4146
 2G1  O14  O  OS    0  -0.651  -2.2575  -2.2446  -1.8090
 2G1  O15  O  OS    0  -0.653  -1.8709  -3.6230   0.2631
 2G1  N16  N  NC1   0  -0.729  -2.8822  -1.3697   0.4445
 2G1  C17  C  CH2   0  -0.296  -3.0038   0.0333   0.0672
 2G1  C18  C  CH2   0  -0.649  -4.2725   0.5889   0.7024
 2G1  C19  C  CT    0   0.991  -4.4969   2.0407   0.3798
 2G1  F20  F  F     0  -0.312  -4.6149   2.2566  -0.9399
 2G1  F21  F  F     0  -0.308  -5.6168   2.5050   0.9505
 2G1  F22  F  F     0  -0.312  -3.4926   2.8229   0.8053
 2G1  H1   H  HCH3  0   0.257   6.9949   2.5557  -1.0336
 2G1  H2   H  HCH3  0   0.271   6.2228   1.7703  -2.4111
 2G1  H3   H  HCH3  0   0.271   5.4892   3.1994  -1.6886
 2G1  H4   H  HCR5  0   0.309   4.2429  -0.4695   2.1971
 2G1  H5   H  HCR6  0   0.266   2.3257  -1.5456   1.9081
 2G1  H6   H  HCR6  0   0.288   0.1371  -2.5628   1.6506
 2G1  H7   H  HCR6  0   0.287  -0.3347  -0.5858  -2.1421
 2G1  H8   H  HCR6  0   0.269   1.8695   0.4388  -1.8705
 2G1  H9   H  HNC1  0   0.415  -2.7818  -1.5177   1.4440
 2G1  H10  H  HCH2  0   0.260  -2.1266   0.6084   0.3782
 2G1  H11  H  HCH2  0   0.275  -3.0763   0.0919  -1.0178
 2G1  H12  H  HCH2  0   0.295  -5.1372   0.0211   0.3546
 2G1  H13  H  HCH2  0   0.290  -4.2292   0.4874   1.7891

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
 2G1  F21  C19  single    1.340  0.020  1.340
 2G1  O15  S13  double    1.453  0.020  1.453
 2G1  F22  C19  single    1.342  0.020  1.342
 2G1  C19  F20  single    1.342  0.020  1.342
 2G1  C19  C18  single    1.504  0.020  1.504
 2G1  C09  C08  aromatic  1.381  0.020  1.381
 2G1  C09  C10  aromatic  1.391  0.020  1.391
 2G1  S13  O14  double    1.453  0.020  1.453
 2G1  S13  N16  single    1.649  0.020  1.649
 2G1  S13  C10  single    1.769  0.020  1.769
 2G1  C18  C17  single    1.524  0.020  1.524
 2G1  C08  C07  aromatic  1.398  0.020  1.398
 2G1  N16  C17  single    1.458  0.020  1.458
 2G1  C10  C11  aromatic  1.387  0.020  1.387
 2G1  C01  C02  single    1.489  0.020  1.489
 2G1  N03  C02  aromatic  1.292  0.020  1.292
 2G1  N03  C04  aromatic  1.369  0.020  1.369
 2G1  C07  C04  single    1.467  0.020  1.467
 2G1  C07  C12  aromatic  1.395  0.020  1.395
 2G1  C11  C12  aromatic  1.385  0.020  1.385
 2G1  C02  S06  aromatic  1.729  0.020  1.729
 2G1  C04  C05  aromatic  1.365  0.020  1.365
 2G1  C05  S06  aromatic  1.706  0.020  1.706
 2G1  C01  H1   single    0.970  0.020  1.090
 2G1  C01  H2   single    0.970  0.020  1.090
 2G1  C01  H3   single    0.970  0.020  1.090
 2G1  C05  H4   single    0.930  0.020  1.080
 2G1  C08  H5   single    0.930  0.020  1.080
 2G1  C09  H6   single    0.930  0.020  1.080
 2G1  C11  H7   single    0.930  0.020  1.080
 2G1  C12  H8   single    0.930  0.020  1.080
 2G1  N16  H9   single    0.890  0.020  1.040
 2G1  C17  H10  single    0.970  0.020  1.090
 2G1  C17  H11  single    0.970  0.020  1.090
 2G1  C18  H12  single    0.970  0.020  1.090
 2G1  C18  H13  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
 2G1  H3   C01  H2   107.83  3.000
 2G1  H3   C01  H1   108.19  3.000
 2G1  H2   C01  H1   108.20  3.000
 2G1  H3   C01  C02  110.34  3.000
 2G1  H2   C01  C02  110.27  3.000
 2G1  H1   C01  C02  111.90  3.000
 2G1  S06  C02  N03  113.56  3.000
 2G1  S06  C02  C01  121.70  3.000
 2G1  N03  C02  C01  124.74  3.000
 2G1  C04  N03  C02  112.25  3.000
 2G1  C07  C04  C05  126.09  3.000
 2G1  C05  C04  N03  114.51  3.000
 2G1  C07  C04  N03  119.40  3.000
 2G1  H4   C05  S06  121.03  3.000
 2G1  H4   C05  C04  129.08  3.000
 2G1  S06  C05  C04  109.88  3.000
 2G1  C05  S06  C02   89.79  3.000
 2G1  C12  C07  C08  118.65  3.000
 2G1  C12  C07  C04  120.08  3.000
 2G1  C08  C07  C04  121.26  3.000
 2G1  H5   C08  C09  118.36  3.000
 2G1  H5   C08  C07  120.66  3.000
 2G1  C09  C08  C07  120.98  3.000
 2G1  H6   C09  C10  121.20  3.000
 2G1  H6   C09  C08  119.46  3.000
 2G1  C10  C09  C08  119.34  3.000
 2G1  S13  C10  C11  119.99  3.000
 2G1  C11  C10  C09  120.76  3.000
 2G1  S13  C10  C09  119.22  3.000
 2G1  H7   C11  C12  119.49  3.000
 2G1  H7   C11  C10  121.14  3.000
 2G1  C12  C11  C10  119.38  3.000
 2G1  H8   C12  C11  119.26  3.000
 2G1  H8   C12  C07  119.85  3.000
 2G1  C11  C12  C07  120.89  3.000
 2G1  N16  S13  O15  105.78  3.000
 2G1  N16  S13  O14  107.04  3.000
 2G1  O15  S13  O14  120.18  3.000
 2G1  N16  S13  C10  106.65  3.000
 2G1  O14  S13  C10  107.90  3.000
 2G1  O15  S13  C10  108.55  3.000
 2G1  H9   N16  C17  113.78  3.000
 2G1  H9   N16  S13  111.47  3.000
 2G1  C17  N16  S13  118.81  3.000
 2G1  H11  C17  H10  107.96  3.000
 2G1  H11  C17  C18  109.89  3.000
 2G1  H10  C17  C18  110.94  3.000
 2G1  H11  C17  N16  108.37  3.000
 2G1  H10  C17  N16  111.44  3.000
 2G1  C18  C17  N16  108.21  3.000
 2G1  H13  C18  H12  107.47  3.000
 2G1  H13  C18  C19  108.00  3.000
 2G1  H12  C18  C19  108.41  3.000
 2G1  H13  C18  C17  110.35  3.000
 2G1  H12  C18  C17  109.70  3.000
 2G1  C19  C18  C17  112.75  3.000
 2G1  F22  C19  F21  106.76  3.000
 2G1  F22  C19  F20  106.48  3.000
 2G1  F21  C19  F20  106.83  3.000
 2G1  F20  C19  C18  112.28  3.000
 2G1  F22  C19  C18  112.52  3.000
 2G1  F21  C19  C18  111.58  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
 2G1  CONST_01  C07  C04  N03  C02   180.00   0.0  0
 2G1  CONST_02  C05  C04  N03  C02     0.00   0.0  0
 2G1  CONST_03  C04  C05  S06  C02     0.00   0.0  0
 2G1  CONST_04  C05  S06  C02  N03     0.00   0.0  0
 2G1  CONST_05  C08  C07  C04  N03   180.00   0.0  0
 2G1  CONST_06  C12  C07  C04  N03     0.00   0.0  0
 2G1  CONST_07  S06  C05  C04  N03     0.00   0.0  0
 2G1  CONST_08  S06  C02  N03  C04     0.00   0.0  0
 2G1  CONST_09  C09  C08  C07  C04   180.00   0.0  0
 2G1  CONST_10  C11  C12  C07  C04   180.00   0.0  0
 2G1  CONST_11  C08  C07  C04  C05     0.00   0.0  0
 2G1  CONST_12  C12  C07  C04  C05   180.00   0.0  0
 2G1  CONST_13  C07  C04  C05  S06   180.00   0.0  0
 2G1  CONST_14  C10  C09  C08  C07     0.00   0.0  0
 2G1  CONST_15  C10  C11  C12  C07     0.00   0.0  0
 2G1  CONST_16  C11  C10  C09  C08     0.00   0.0  0
 2G1  CONST_17  C11  C12  C07  C08     0.00   0.0  0
 2G1  CONST_18  C12  C07  C08  C09     0.00   0.0  0
 2G1  CONST_19  C12  C11  C10  C09     0.00   0.0  0
 2G1  CONST_20  C04  N03  C02  C01   180.00   0.0  0
 2G1  CONST_21  C05  S06  C02  C01   180.00   0.0  0
 2G1  CONST_22  S13  C10  C09  C08   180.00   0.0  0
 2G1  CONST_23  S13  C10  C11  C12   180.00   0.0  0
 2G1  CONST_24  H4   C05  S06  C02   180.00   0.0  0
 2G1  CONST_25  H5   C08  C07  C04     0.00   0.0  0
 2G1  CONST_26  H8   C12  C07  C04     0.00   0.0  0
 2G1  CONST_27  H6   C09  C08  C07   180.00   0.0  0
 2G1  CONST_28  H7   C11  C12  C07   180.00   0.0  0
 2G1  Var_01    O15  S13  C10  C09   -31.74  30.0  2
 2G1  Var_02    H1   C01  C02  N03  -178.90  30.0  2
 2G1  Var_03    C17  N16  S13  C10    59.77  30.0  3
 2G1  Var_04    C18  C17  N16  S13   163.13  30.0  3
 2G1  Var_05    C19  C18  C17  N16   179.85  30.0  2
 2G1  Var_06    F21  C19  C18  C17  -179.94  30.0  3

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
 2G1  plan-1  C01  0.020
 2G1  plan-1  C02  0.020
 2G1  plan-1  N03  0.020
 2G1  plan-1  C04  0.020
 2G1  plan-1  C05  0.020
 2G1  plan-1  S06  0.020
 2G1  plan-1  C07  0.020
 2G1  plan-1  H4   0.020
 2G1  plan-2  C04  0.020
 2G1  plan-2  C07  0.020
 2G1  plan-2  C08  0.020
 2G1  plan-2  C09  0.020
 2G1  plan-2  C10  0.020
 2G1  plan-2  C11  0.020
 2G1  plan-2  C12  0.020
 2G1  plan-2  S13  0.020
 2G1  plan-2  H5   0.020
 2G1  plan-2  H6   0.020
 2G1  plan-2  H7   0.020
 2G1  plan-2  H8   0.020

