# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 23:06:15 2020
#   Inital geometry file: a 90 line input string
#   Ligand name: (~{E})-3-[2-(4-chlorophenyl)sulfanylphenyl]-~{N}-oxidanyl-prop-2-enamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ONC(=O)\C=C\c1ccccc1Sc2ccc(Cl)cc2
#
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
 FG8  FG8  (~{E})-3-[2-(4-chlorophenyl)sulfanylphenyl]-~{N}-oxidanyl-prop-2-enamide  ligand  32  20  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FG8
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
 FG8  C1   C   C1    0  -0.404   3.8378  -0.2227  -0.0440
 FG8  C2   C   C1    0  -0.249   2.5066  -0.1396  -0.0976
 FG8  C3   C   CR6   0   0.141   1.5913  -1.2731   0.0241
 FG8  C4   C   CR16  0  -0.304   1.9770  -2.5498  -0.4029
 FG8  C5   C   CR16  0  -0.243   1.1166  -3.6275  -0.3195
 FG8  C6   C   CR16  0  -0.252  -0.1616  -3.4530   0.2012
 FG8  C7   C   CR16  0  -0.198  -0.5628  -2.2046   0.6406
 FG8  N    N   NH1   0  -0.393   5.9949   0.7133  -0.1200
 FG8  C    C   C     0   0.538   4.6754   0.9865  -0.2081
 FG8  C8   C   CR6   0  -0.198   0.2994  -1.1145   0.5462
 FG8  C10  C   CR16  0  -0.214  -2.1149   0.4601  -0.7914
 FG8  C11  C   CR16  0  -0.198  -3.4044   0.6305  -1.2641
 FG8  C12  C   CR6   0  -0.045  -4.4125   0.9836  -0.3769
 FG8  C13  C   CR16  0  -0.200  -4.1504   1.1598   0.9715
 FG8  C14  C   CR16  0  -0.254  -2.8585   0.9681   1.4413
 FG8  C9   C   CR6   0  -0.146  -1.8388   0.6189   0.5644
 FG8  O    O   O     0  -0.475   4.2325   2.1020  -0.4264
 FG8  O1   O   OH1   0  -0.540   6.8898   1.7357  -0.0511
 FG8  S    S   S2    0   0.101  -0.1923   0.4613   1.1933
 FG8  H1   H   H     0   0.275   4.3356  -1.1691   0.1395
 FG8  H2   H   H     0   0.274   2.0565   0.8372  -0.2446
 FG8  H3   H   HCR6  0   0.263   2.9588  -2.6865  -0.8377
 FG8  H4   H   HCR6  0   0.267   1.4376  -4.6009  -0.6651
 FG8  H5   H   HCR6  0   0.269  -0.8418  -4.2910   0.2743
 FG8  H6   H   HCR6  0   0.274  -1.5523  -2.0744   1.0597
 FG8  H7   H   HNH1  0   0.416   6.3355  -0.1677   0.2385
 FG8  H8   H   HCR6  0   0.281  -1.3258   0.1981  -1.4844
 FG8  H9   H   HCR6  0   0.287  -3.6179   0.5001  -2.3163
 FG8  H10  H   HCR6  0   0.287  -4.9420   1.4282   1.6578
 FG8  H11  H   HCR6  0   0.281  -2.6563   1.0824   2.4982
 FG8  H12  H   HOH1  0   0.480   7.2730   1.8174  -0.9339
 FG8  CL   CL  CL    0  -0.120  -6.0241   1.2036  -0.9684

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
 FG8  C5   C6   aromatic  1.391  0.020  1.391
 FG8  C5   C4   aromatic  1.382  0.020  1.382
 FG8  C6   C7   aromatic  1.383  0.020  1.383
 FG8  C4   C3   aromatic  1.400  0.020  1.400
 FG8  C7   C8   aromatic  1.393  0.020  1.393
 FG8  C3   C8   aromatic  1.402  0.020  1.402
 FG8  C3   C2   single    1.462  0.020  1.462
 FG8  C1   C2   double    1.335  0.020  1.335
 FG8  C1   C    single    1.480  0.020  1.480
 FG8  C8   S    single    1.773  0.020  1.773
 FG8  N    O1   single    1.360  0.020  1.360
 FG8  N    C    single    1.350  0.020  1.350
 FG8  C    O    double    1.220  0.020  1.220
 FG8  S    C9   single    1.770  0.020  1.770
 FG8  C9   C14  aromatic  1.389  0.020  1.389
 FG8  C9   C10  aromatic  1.393  0.020  1.393
 FG8  C14  C13  aromatic  1.388  0.020  1.388
 FG8  C10  C11  aromatic  1.384  0.020  1.384
 FG8  C13  C12  aromatic  1.385  0.020  1.385
 FG8  C12  C11  aromatic  1.389  0.020  1.389
 FG8  C12  CL   single    1.731  0.020  1.731
 FG8  C1   H1   single    0.930  0.020  1.080
 FG8  C2   H2   single    0.930  0.020  1.080
 FG8  C4   H3   single    0.930  0.020  1.080
 FG8  C5   H4   single    0.930  0.020  1.080
 FG8  C6   H5   single    0.930  0.020  1.080
 FG8  C7   H6   single    0.930  0.020  1.080
 FG8  N    H7   single    0.890  0.020  1.040
 FG8  C10  H8   single    0.930  0.020  1.080
 FG8  C11  H9   single    0.930  0.020  1.080
 FG8  C13  H10  single    0.930  0.020  1.080
 FG8  C14  H11  single    0.930  0.020  1.080
 FG8  O1   H12  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
 FG8  H1   C1   C    118.14  3.000
 FG8  H1   C1   C2   121.25  3.000
 FG8  C    C1   C2   120.60  3.000
 FG8  H2   C2   C3   116.70  3.000
 FG8  H2   C2   C1   118.36  3.000
 FG8  C3   C2   C1   124.94  3.000
 FG8  C8   C3   C4   118.06  3.000
 FG8  C8   C3   C2   121.33  3.000
 FG8  C4   C3   C2   120.60  3.000
 FG8  H3   C4   C5   119.38  3.000
 FG8  H3   C4   C3   119.18  3.000
 FG8  C5   C4   C3   121.41  3.000
 FG8  H4   C5   C6   120.34  3.000
 FG8  H4   C5   C4   119.86  3.000
 FG8  C6   C5   C4   119.80  3.000
 FG8  H5   C6   C7   119.69  3.000
 FG8  H5   C6   C5   120.39  3.000
 FG8  C7   C6   C5   119.91  3.000
 FG8  H6   C7   C8   119.86  3.000
 FG8  H6   C7   C6   119.79  3.000
 FG8  C8   C7   C6   120.35  3.000
 FG8  H7   N    O1   114.55  3.000
 FG8  H7   N    C    121.94  3.000
 FG8  O1   N    C    119.61  3.000
 FG8  O    C    N    123.46  3.000
 FG8  O    C    C1   124.16  3.000
 FG8  N    C    C1   112.36  3.000
 FG8  S    C8   C7   119.94  3.000
 FG8  S    C8   C3   119.47  3.000
 FG8  C7   C8   C3   120.45  3.000
 FG8  H8   C10  C9   120.42  3.000
 FG8  H8   C10  C11  119.37  3.000
 FG8  C9   C10  C11  120.21  3.000
 FG8  H9   C11  C12  120.60  3.000
 FG8  H9   C11  C10  120.09  3.000
 FG8  C12  C11  C10  119.31  3.000
 FG8  CL   C12  C13  119.52  3.000
 FG8  CL   C12  C11  119.34  3.000
 FG8  C13  C12  C11  121.14  3.000
 FG8  H10  C13  C14  120.05  3.000
 FG8  H10  C13  C12  120.73  3.000
 FG8  C14  C13  C12  119.21  3.000
 FG8  H11  C14  C9   120.39  3.000
 FG8  H11  C14  C13  119.33  3.000
 FG8  C9   C14  C13  120.28  3.000
 FG8  S    C9   C14  118.75  3.000
 FG8  C14  C9   C10  119.83  3.000
 FG8  S    C9   C10  121.36  3.000
 FG8  H12  O1   N    106.16  3.000
 FG8  C9   S    C8   101.97  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
 FG8  CONST_01  C6   C5   C4   C3     0.00   0.0  0
 FG8  CONST_02  C6   C7   C8   C3     0.00   0.0  0
 FG8  CONST_03  C7   C6   C5   C4     0.00   0.0  0
 FG8  CONST_04  C7   C8   C3   C4     0.00   0.0  0
 FG8  CONST_05  C8   C7   C6   C5     0.00   0.0  0
 FG8  CONST_06  C8   C3   C4   C5     0.00   0.0  0
 FG8  CONST_07  C13  C14  C9   C10    0.00   0.0  0
 FG8  CONST_08  C13  C12  C11  C10    0.00   0.0  0
 FG8  CONST_09  C14  C9   C10  C11    0.00   0.0  0
 FG8  CONST_10  C14  C13  C12  C11    0.00   0.0  0
 FG8  CONST_11  C9   C14  C13  C12    0.00   0.0  0
 FG8  CONST_12  C9   C10  C11  C12    0.00   0.0  0
 FG8  CONST_13  C5   C4   C3   C2   180.00   0.0  0
 FG8  CONST_14  C7   C8   C3   C2   180.00   0.0  0
 FG8  CONST_15  S    C8   C3   C4   180.00   0.0  0
 FG8  CONST_16  S    C8   C7   C6   180.00   0.0  0
 FG8  CONST_17  CL   C12  C11  C10  180.00   0.0  0
 FG8  CONST_18  S    C9   C10  C11  180.00   0.0  0
 FG8  CONST_19  S    C9   C14  C13  180.00   0.0  0
 FG8  CONST_20  CL   C12  C13  C14  180.00   0.0  0
 FG8  CONST_21  H4   C5   C4   C3   180.00   0.0  0
 FG8  CONST_22  H6   C7   C8   C3   180.00   0.0  0
 FG8  CONST_23  H5   C6   C5   C4   180.00   0.0  0
 FG8  CONST_24  H3   C4   C5   C6   180.00   0.0  0
 FG8  CONST_25  H11  C14  C9   C10  180.00   0.0  0
 FG8  CONST_26  H10  C13  C12  C11  180.00   0.0  0
 FG8  CONST_27  H8   C10  C11  C12  180.00   0.0  0
 FG8  CONST_28  H9   C11  C12  C13  180.00   0.0  0
 FG8  CONST_29  O1   N    C    C1   180.00   0.0  0
 FG8  CONST_30  O1   N    C    O      0.00   0.0  0
 FG8  CONST_31  H7   N    C    C1     0.00   0.0  0
 FG8  Var_01    C14  C9   S    C8   130.54  30.0  2
 FG8  Var_02    C4   C3   C2   C1   -30.06  30.0  2
 FG8  Var_03    C    C1   C2   C3   178.67   0.0  2
 FG8  Var_04    N    C    C1   C2   179.77  30.0  2

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
 FG8  plan-1  C2   0.020
 FG8  plan-1  C3   0.020
 FG8  plan-1  C4   0.020
 FG8  plan-1  C5   0.020
 FG8  plan-1  C6   0.020
 FG8  plan-1  C7   0.020
 FG8  plan-1  C8   0.020
 FG8  plan-1  S    0.020
 FG8  plan-1  H3   0.020
 FG8  plan-1  H4   0.020
 FG8  plan-1  H5   0.020
 FG8  plan-1  H6   0.020
 FG8  plan-2  C10  0.020
 FG8  plan-2  C11  0.020
 FG8  plan-2  C12  0.020
 FG8  plan-2  C13  0.020
 FG8  plan-2  C14  0.020
 FG8  plan-2  C9   0.020
 FG8  plan-2  S    0.020
 FG8  plan-2  H8   0.020
 FG8  plan-2  H9   0.020
 FG8  plan-2  H10  0.020
 FG8  plan-2  H11  0.020
 FG8  plan-2  CL   0.020
 FG8  plan-3  C1   0.020
 FG8  plan-3  N    0.020
 FG8  plan-3  C    0.020
 FG8  plan-3  O    0.020
 FG8  plan-3  O1   0.020
 FG8  plan-3  H7   0.020
 FG8  plan-4  C1   0.020
 FG8  plan-4  C2   0.020
 FG8  plan-4  C3   0.020
 FG8  plan-4  C    0.020
 FG8  plan-4  H1   0.020
 FG8  plan-4  H2   0.020

