# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 01:01:02 2020
#   Inital geometry file: a 56 line input string
#   Ligand name: 4-[(trifluoromethyl)sulfanyl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)c1ccc(SC(F)(F)F)cc1
#
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
 2O8  2O8  4-[(trifluoromethyl)sulfanyl]benzamide  ligand  20  14  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_2O8
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
 2O8  O    O  O     0  -0.422  -4.4728   1.1896   0.6635
 2O8  C01  C  CR16  0  -0.168  -0.2951   0.9608   0.8928
 2O8  C02  C  CR6   0  -0.217   0.2929  -0.2768   0.6567
 2O8  N    N  NH2   0  -0.854  -4.5289  -0.5206  -0.8045
 2O8  C03  C  C     0   0.460  -3.9040   0.2942   0.0548
 2O8  F01  F  F     0  -0.293   2.3537   1.0454  -1.1145
 2O8  F02  F  F     0  -0.294   2.2190  -1.0377  -1.5831
 2O8  F    F  F     0  -0.336   3.9881  -0.2729  -0.6138
 2O8  C04  C  CT    0   0.832   2.6615  -0.1725  -0.6718
 2O8  C05  C  CR16  0  -0.228  -0.4777  -1.3515   0.2322
 2O8  S    S  S2    0   0.194   2.0240  -0.5010   0.9755
 2O8  C06  C  CR16  0  -0.305  -1.6560   1.1211   0.6937
 2O8  C07  C  CR6   0  -0.021  -2.4347   0.0592   0.2411
 2O8  C    C  CR16  0  -0.236  -1.8366  -1.1784   0.0192
 2O8  H1   H  HCR6  0   0.268   0.3015   1.7939   1.2389
 2O8  H2   H  HNH2  0   0.411  -5.5151  -0.4058  -0.9747
 2O8  H3   H  HNH2  0   0.413  -4.0401  -1.1763  -1.3886
 2O8  H4   H  HCR6  0   0.272  -0.0287  -2.3228   0.0752
 2O8  H5   H  HCR6  0   0.262  -2.1108   2.0832   0.8863
 2O8  H6   H  HCR6  0   0.264  -2.4163  -2.0359  -0.2971

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
 2O8  F02  C04  single    1.332  0.020  1.332
 2O8  F01  C04  single    1.332  0.020  1.332
 2O8  C04  F    single    1.332  0.020  1.332
 2O8  C04  S    single    1.797  0.020  1.797
 2O8  S    C02  single    1.774  0.020  1.774
 2O8  C02  C05  aromatic  1.389  0.020  1.389
 2O8  C02  C01  aromatic  1.390  0.020  1.390
 2O8  C05  C    aromatic  1.386  0.020  1.386
 2O8  C01  C06  aromatic  1.385  0.020  1.385
 2O8  C    C07  aromatic  1.392  0.020  1.392
 2O8  C06  C07  aromatic  1.392  0.020  1.392
 2O8  C07  C03  single    1.500  0.020  1.500
 2O8  C03  O    double    1.223  0.020  1.223
 2O8  C03  N    single    1.339  0.020  1.339
 2O8  C01  H1   single    0.930  0.020  1.080
 2O8  N    H2   single    0.860  0.020  1.020
 2O8  N    H3   single    0.860  0.020  1.020
 2O8  C05  H4   single    0.930  0.020  1.080
 2O8  C06  H5   single    0.930  0.020  1.080
 2O8  C    H6   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
 2O8  H1   C01  C06  119.93  3.000
 2O8  H1   C01  C02  120.44  3.000
 2O8  C06  C01  C02  119.62  3.000
 2O8  S    C02  C05  119.90  3.000
 2O8  C05  C02  C01  120.40  3.000
 2O8  S    C02  C01  119.64  3.000
 2O8  H3   N    H2   116.89  3.000
 2O8  H3   N    C03  122.89  3.000
 2O8  H2   N    C03  119.74  3.000
 2O8  C07  C03  N    116.21  3.000
 2O8  N    C03  O    123.22  3.000
 2O8  C07  C03  O    120.57  3.000
 2O8  S    C04  F    107.44  3.000
 2O8  S    C04  F02  112.99  3.000
 2O8  F    C04  F02  108.16  3.000
 2O8  S    C04  F01  112.95  3.000
 2O8  F    C04  F01  108.28  3.000
 2O8  F02  C04  F01  106.84  3.000
 2O8  H4   C05  C    119.79  3.000
 2O8  H4   C05  C02  120.59  3.000
 2O8  C    C05  C02  119.62  3.000
 2O8  C04  S    C02   99.11  3.000
 2O8  H5   C06  C07  120.07  3.000
 2O8  H5   C06  C01  119.39  3.000
 2O8  C07  C06  C01  120.54  3.000
 2O8  C    C07  C06  119.31  3.000
 2O8  C06  C07  C03  117.96  3.000
 2O8  C    C07  C03  122.70  3.000
 2O8  H6   C    C07  121.38  3.000
 2O8  H6   C    C05  118.10  3.000
 2O8  C07  C    C05  120.50  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
 2O8  CONST_01  C    C05  C02  C01    0.00   0.0  0
 2O8  CONST_02  C    C07  C06  C01    0.00   0.0  0
 2O8  CONST_03  C07  C    C05  C02    0.00   0.0  0
 2O8  CONST_04  C07  C06  C01  C02    0.00   0.0  0
 2O8  CONST_05  C06  C01  C02  C05    0.00   0.0  0
 2O8  CONST_06  C06  C07  C    C05    0.00   0.0  0
 2O8  CONST_07  C03  C07  C06  C01  180.00   0.0  0
 2O8  CONST_08  C05  C    C07  C03  180.00   0.0  0
 2O8  CONST_09  C    C05  C02  S    180.00   0.0  0
 2O8  CONST_10  C06  C01  C02  S    180.00   0.0  0
 2O8  CONST_11  H4   C05  C02  C01  180.00   0.0  0
 2O8  CONST_12  H6   C    C05  C02  180.00   0.0  0
 2O8  CONST_13  H5   C06  C01  C02  180.00   0.0  0
 2O8  CONST_14  H1   C01  C02  C05  180.00   0.0  0
 2O8  CONST_15  H2   N    C03  C07  180.00   0.0  0
 2O8  CONST_16  H3   N    C03  C07    0.00   0.0  0
 2O8  Var_01    C    C07  C03  O    154.70  30.0  2
 2O8  Var_02    C05  C02  S    C04   88.61  30.0  2
 2O8  Var_03    F02  C04  S    C02  -62.00  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
 2O8  plan-1  C01  0.020
 2O8  plan-1  C02  0.020
 2O8  plan-1  C03  0.020
 2O8  plan-1  C05  0.020
 2O8  plan-1  S    0.020
 2O8  plan-1  C06  0.020
 2O8  plan-1  C07  0.020
 2O8  plan-1  C    0.020
 2O8  plan-1  H1   0.020
 2O8  plan-1  H4   0.020
 2O8  plan-1  H5   0.020
 2O8  plan-1  H6   0.020
 2O8  plan-2  O    0.020
 2O8  plan-2  N    0.020
 2O8  plan-2  C03  0.020
 2O8  plan-2  C07  0.020
 2O8  plan-2  H2   0.020
 2O8  plan-2  H3   0.020

