# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 21:48:23 2020
#   Inital geometry file: a 84 line input string
#   Ligand name: 3-(4-fluoranylphenoxy)-1-thiomorpholin-4-yl-propan-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc(OCCC(=O)N2CCSCC2)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
 A6E  A6E  3-(4-fluoranylphenoxy)-1-thiomorpholin-4-yl-propan-1-one  ligand  34  18  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_A6E
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
 A6E  C12  C  CR16  0  -0.393   5.1865  -1.2944  -0.1704
 A6E  C11  C  CR16  0  -0.333   3.8429  -1.4938   0.0911
 A6E  C10  C  CH2   0  -0.309  -4.1333   1.1952   0.6161
 A6E  C9   C  CH2   0  -0.559  -4.7632   1.0333  -0.7587
 A6E  C8   C  CH2   0  -0.555  -3.9101  -1.5752  -0.5359
 A6E  C7   C  CH2   0  -0.324  -3.3815  -1.1160   0.8144
 A6E  C4   C  CH2   0  -0.160   0.7134   0.3385   0.3642
 A6E  C5   C  CH2   0  -0.640  -0.6378  -0.2993   0.6183
 A6E  C6   C  C     0   0.578  -1.7479   0.7328   0.5958
 A6E  C3   C  CR6   0   0.384   2.9559  -0.4154   0.1195
 A6E  C2   C  CR16  0  -0.367   3.4367   0.8697  -0.1179
 A6E  C1   C  CR16  0  -0.395   4.7877   1.0717  -0.3817
 A6E  O1   O  O     0  -0.497  -1.4936   1.9173   0.4234
 A6E  N    N  NT    0  -0.454  -3.0118   0.2877   0.7896
 A6E  S    S  S2    0  -0.030  -5.3957  -0.6497  -1.0191
 A6E  O    O  O2    0  -0.480   1.6667  -0.7105   0.3824
 A6E  C    C  CR6   0   0.497   5.6411  -0.0088  -0.4043
 A6E  F    F  F     0  -0.322   6.9490   0.1875  -0.6579
 A6E  H1   H  HCR6  0   0.281   5.8709  -2.1322  -0.1929
 A6E  H2   H  HCR6  0   0.273   3.4724  -2.4942   0.2746
 A6E  H4   H  HCH2  0   0.257  -4.8726   0.9853   1.3924
 A6E  H5   H  HCH2  0   0.288  -5.6175   1.7024  -0.8632
 A6E  H6   H  HCH2  0   0.271  -4.0420   1.2849  -1.5387
 A6E  H7   H  HCH2  0   0.269  -3.1398  -1.4725  -1.3037
 A6E  H8   H  HCH2  0   0.289  -4.2017  -2.6247  -0.4895
 A6E  H9   H  HCH2  0   0.267  -4.1506  -1.2540   1.5779
 A6E  H10  H  HCH2  0   0.286  -2.5347  -1.7311   1.1106
 A6E  H11  H  HCH2  0   0.232   0.7238   0.8469  -0.6047
 A6E  H12  H  HCH2  0   0.233   0.9439   1.0805   1.1349
 A6E  H13  H  HCH2  0   0.280  -0.8268  -1.0643  -0.1404
 A6E  H14  H  HCH2  0   0.288  -0.6298  -0.8142   1.5833
 A6E  H15  H  HCR6  0   0.290   2.7833   1.7307  -0.1030
 A6E  H16  H  HCR6  0   0.282   5.1598   2.0708  -0.5661
 A6E  H3   H  HCH2  0   0.274  -3.7947   2.2199   0.7498

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
 A6E  C12  C11  aromatic  1.383  0.020  1.383
 A6E  C12  C    aromatic  1.384  0.020  1.384
 A6E  C11  C3   aromatic  1.397  0.020  1.397
 A6E  F    C    single    1.347  0.020  1.347
 A6E  C    C1   aromatic  1.377  0.020  1.377
 A6E  C4   C5   single    1.516  0.020  1.516
 A6E  C4   O    single    1.418  0.020  1.418
 A6E  C3   O    single    1.348  0.020  1.348
 A6E  C3   C2   aromatic  1.392  0.020  1.392
 A6E  C5   C6   single    1.516  0.020  1.516
 A6E  C1   C2   aromatic  1.391  0.020  1.391
 A6E  C6   O1   double    1.224  0.020  1.224
 A6E  C6   N    single    1.354  0.020  1.354
 A6E  C10  N    single    1.453  0.020  1.453
 A6E  C10  C9   single    1.521  0.020  1.521
 A6E  N    C7   single    1.452  0.020  1.452
 A6E  C9   S    single    1.817  0.020  1.817
 A6E  C7   C8   single    1.521  0.020  1.521
 A6E  S    C8   single    1.816  0.020  1.816
 A6E  C12  H1   single    0.930  0.020  1.080
 A6E  C11  H2   single    0.930  0.020  1.080
 A6E  C10  H3   single    0.970  0.020  1.090
 A6E  C10  H4   single    0.970  0.020  1.090
 A6E  C9   H5   single    0.970  0.020  1.090
 A6E  C9   H6   single    0.970  0.020  1.090
 A6E  C8   H7   single    0.970  0.020  1.090
 A6E  C8   H8   single    0.970  0.020  1.090
 A6E  C7   H9   single    0.970  0.020  1.090
 A6E  C7   H10  single    0.970  0.020  1.090
 A6E  C4   H11  single    0.970  0.020  1.090
 A6E  C4   H12  single    0.970  0.020  1.090
 A6E  C5   H13  single    0.970  0.020  1.090
 A6E  C5   H14  single    0.970  0.020  1.090
 A6E  C2   H15  single    0.930  0.020  1.080
 A6E  C1   H16  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
 A6E  H1   C12  C    120.54  3.000
 A6E  H1   C12  C11  120.44  3.000
 A6E  C    C12  C11  119.02  3.000
 A6E  H2   C11  C3   119.52  3.000
 A6E  H2   C11  C12  119.85  3.000
 A6E  C3   C11  C12  120.63  3.000
 A6E  H4   C10  H3   107.72  3.000
 A6E  H4   C10  N    108.51  3.000
 A6E  H3   C10  N    109.48  3.000
 A6E  H4   C10  C9   109.98  3.000
 A6E  H3   C10  C9   109.90  3.000
 A6E  N    C10  C9   111.17  3.000
 A6E  H6   C9   H5   107.93  3.000
 A6E  H6   C9   S    109.95  3.000
 A6E  H5   C9   S    106.38  3.000
 A6E  H6   C9   C10  110.35  3.000
 A6E  H5   C9   C10  110.23  3.000
 A6E  S    C9   C10  111.86  3.000
 A6E  H8   C8   H7   108.00  3.000
 A6E  H8   C8   S    106.45  3.000
 A6E  H7   C8   S    110.00  3.000
 A6E  H8   C8   C7   110.23  3.000
 A6E  H7   C8   C7   110.52  3.000
 A6E  S    C8   C7   111.51  3.000
 A6E  H10  C7   H9   106.64  3.000
 A6E  H10  C7   N    110.68  3.000
 A6E  H9   C7   N    108.26  3.000
 A6E  H10  C7   C8   109.97  3.000
 A6E  H9   C7   C8   109.73  3.000
 A6E  N    C7   C8   111.42  3.000
 A6E  H12  C4   H11  107.86  3.000
 A6E  H12  C4   O    110.55  3.000
 A6E  H11  C4   O    110.41  3.000
 A6E  H12  C4   C5   110.79  3.000
 A6E  H11  C4   C5   110.63  3.000
 A6E  O    C4   C5   106.62  3.000
 A6E  H14  C5   H13  106.50  3.000
 A6E  H14  C5   C6   109.81  3.000
 A6E  H13  C5   C6   109.84  3.000
 A6E  H14  C5   C4   109.84  3.000
 A6E  H13  C5   C4   109.39  3.000
 A6E  C6   C5   C4   111.34  3.000
 A6E  N    C6   O1   122.17  3.000
 A6E  N    C6   C5   117.23  3.000
 A6E  O1   C6   C5   120.59  3.000
 A6E  O    C3   C2   124.42  3.000
 A6E  C2   C3   C11  119.33  3.000
 A6E  O    C3   C11  116.24  3.000
 A6E  H15  C2   C1   118.29  3.000
 A6E  H15  C2   C3   121.61  3.000
 A6E  C1   C2   C3   120.11  3.000
 A6E  H16  C1   C    120.57  3.000
 A6E  H16  C1   C2   120.03  3.000
 A6E  C    C1   C2   119.40  3.000
 A6E  C6   N    C7   123.92  3.000
 A6E  C7   N    C10  114.16  3.000
 A6E  C6   N    C10  119.87  3.000
 A6E  C8   S    C9    98.58  3.000
 A6E  C3   O    C4   118.58  3.000
 A6E  F    C    C1   119.38  3.000
 A6E  C1   C    C12  121.51  3.000
 A6E  F    C    C12  119.11  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
 A6E  CONST_01  C2   C3   C11  C12     0.00   0.0  0
 A6E  CONST_02  C2   C1   C    C12     0.00   0.0  0
 A6E  CONST_03  C1   C    C12  C11     0.00   0.0  0
 A6E  CONST_04  C1   C2   C3   C11     0.00   0.0  0
 A6E  CONST_05  C    C12  C11  C3      0.00   0.0  0
 A6E  CONST_06  C    C1   C2   C3      0.00   0.0  0
 A6E  CONST_07  O    C3   C11  C12   180.00   0.0  0
 A6E  CONST_08  F    C    C12  C11   180.00   0.0  0
 A6E  CONST_09  F    C    C1   C2    180.00   0.0  0
 A6E  CONST_10  O    C3   C2   C1    180.00   0.0  0
 A6E  CONST_11  H16  C1   C    C12   180.00   0.0  0
 A6E  CONST_12  H15  C2   C3   C11   180.00   0.0  0
 A6E  CONST_13  H1   C12  C11  C3    180.00   0.0  0
 A6E  CONST_14  H2   C11  C3   C2    180.00   0.0  0
 A6E  CONST_15  C5   C6   N    C10   180.00   0.0  0
 A6E  CONST_16  O1   C6   N    C10     0.00   0.0  0
 A6E  CONST_17  C5   C6   N    C7      0.00   0.0  0
 A6E  CONST_18  O1   C6   N    C7    180.00   0.0  0
 A6E  Var_01    C8   C7   N    C10    66.76  30.0  1
 A6E  Var_02    C7   N    C10  C9    -66.39  30.0  1
 A6E  Var_03    C7   C8   S    C9     50.71  30.0  1
 A6E  Var_04    S    C9   C10  N      60.42  30.0  1
 A6E  Var_05    S    C8   C7   N     -60.77  30.0  1
 A6E  Var_06    H5   C9   S    C8   -171.17  30.0  1
 A6E  Var_07    C2   C3   O    C4      2.80  30.0  2
 A6E  Var_08    N    C6   C5   C4    179.00  30.0  3
 A6E  Var_09    H11  C4   O    C3     56.83  30.0  1
 A6E  Var_10    O    C4   C5   C6   -178.95  30.0  1

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
 A6E  plan-1  C12  0.020
 A6E  plan-1  C11  0.020
 A6E  plan-1  C3   0.020
 A6E  plan-1  C2   0.020
 A6E  plan-1  C1   0.020
 A6E  plan-1  O    0.020
 A6E  plan-1  C    0.020
 A6E  plan-1  F    0.020
 A6E  plan-1  H1   0.020
 A6E  plan-1  H2   0.020
 A6E  plan-1  H15  0.020
 A6E  plan-1  H16  0.020
 A6E  plan-2  C10  0.020
 A6E  plan-2  C7   0.020
 A6E  plan-2  C5   0.020
 A6E  plan-2  C6   0.020
 A6E  plan-2  O1   0.020
 A6E  plan-2  N    0.020

