# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 21:42:21 2021
#   Inital geometry file: a 68 line input string
#   Ligand name: 4-fluoranyl-~{N}-methyl-~{N}-(2-sulfanylethyl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(CCS)C(=O)c1ccc(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
 O68  O68  4-fluoranyl-~{N}-methyl-~{N}-(2-sulfanylethyl)benzamide  ligand  26  14  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_O68
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
 O68  C02  C  CH2   0  -0.538  -15.0133  -18.5229   3.4588
 O68  C03  C  CH2   0  -0.314  -15.9789  -18.6128   2.2837
 O68  C05  C  CH3   0  -0.515  -14.3103  -19.4369   0.6777
 O68  C06  C  C     0   0.512  -16.1800  -20.8435   1.2130
 O68  C08  C  CR6   0  -0.084  -17.5543  -21.0212   1.7805
 O68  C09  C  CR16  0  -0.229  -18.6275  -20.2404   1.3634
 O68  C10  C  CR16  0  -0.384  -19.9123  -20.4991   1.8174
 O68  C11  C  CR6   0   0.532  -20.1011  -21.5437   2.7007
 O68  C13  C  CR16  0  -0.390  -19.0567  -22.3398   3.1319
 O68  C14  C  CR16  0  -0.231  -17.7826  -22.0793   2.6541
 O68  F12  F  F     0  -0.312  -21.3383  -21.7972   3.1520
 O68  N04  N  NT    0  -0.443  -15.6020  -19.6166   1.3092
 O68  O07  O  O     0  -0.420  -15.6421  -21.7769   0.6496
 O68  S01  S  S2    0  -0.197  -14.8656  -20.1670   4.2282
 O68  H1   H  HCH2  0   0.258  -14.0330  -18.1683   3.1408
 O68  H2   H  HCH2  0   0.272  -15.4113  -17.8063   4.1767
 O68  H3   H  HCH2  0   0.254  -16.0204  -17.6345   1.7974
 O68  H4   H  HCH2  0   0.273  -16.9761  -18.8200   2.6617
 O68  H5   H  HCH3  0   0.225  -14.1246  -18.3715   0.5472
 O68  H6   H  HCH3  0   0.237  -13.4971  -19.8608   1.2718
 O68  H7   H  HCH3  0   0.259  -14.2962  -19.9077  -0.3016
 O68  H8   H  HCR6  0   0.255  -18.4727  -19.4262   0.6669
 O68  H9   H  HCR6  0   0.263  -20.7490  -19.8974   1.4891
 O68  H10  H  HCR6  0   0.263  -19.2341  -23.1521   3.8235
 O68  H11  H  HCR6  0   0.263  -16.9576  -22.7016   2.9743
 O68  H12  H  HSH1  0   0.193  -14.1753  -19.7791   5.3050

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
 O68  O07  C06  double    1.216  0.020  1.216
 O68  C05  N04  single    1.449  0.020  1.449
 O68  C06  N04  single    1.360  0.020  1.360
 O68  C06  C08  single    1.497  0.020  1.497
 O68  N04  C03  single    1.449  0.020  1.449
 O68  C09  C08  aromatic  1.391  0.020  1.391
 O68  C09  C10  aromatic  1.387  0.020  1.387
 O68  C08  C14  aromatic  1.391  0.020  1.391
 O68  C10  C11  aromatic  1.381  0.020  1.381
 O68  C03  C02  single    1.524  0.020  1.524
 O68  C14  C13  aromatic  1.385  0.020  1.385
 O68  C11  C13  aromatic  1.382  0.020  1.382
 O68  C11  F12  single    1.341  0.020  1.341
 O68  C02  S01  single    1.821  0.020  1.821
 O68  C02  H1   single    0.970  0.020  1.090
 O68  C02  H2   single    0.970  0.020  1.090
 O68  C03  H3   single    0.970  0.020  1.090
 O68  C03  H4   single    0.970  0.020  1.090
 O68  C05  H5   single    0.970  0.020  1.090
 O68  C05  H6   single    0.970  0.020  1.090
 O68  C05  H7   single    0.970  0.020  1.090
 O68  C09  H8   single    0.930  0.020  1.080
 O68  C10  H9   single    0.930  0.020  1.080
 O68  C13  H10  single    0.930  0.020  1.080
 O68  C14  H11  single    0.930  0.020  1.080
 O68  S01  H12  single    1.200  0.020  1.300

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
 O68  H2   C02  H1   107.87  3.000
 O68  H2   C02  S01  110.18  3.000
 O68  H1   C02  S01  110.12  3.000
 O68  H2   C02  C03  108.39  3.000
 O68  H1   C02  C03  111.36  3.000
 O68  S01  C02  C03  108.90  3.000
 O68  H4   C03  H3   106.90  3.000
 O68  H4   C03  N04  109.92  3.000
 O68  H3   C03  N04  109.31  3.000
 O68  H4   C03  C02  108.94  3.000
 O68  H3   C03  C02  108.32  3.000
 O68  N04  C03  C02  113.25  3.000
 O68  H7   C05  H6   108.20  3.000
 O68  H7   C05  H5   108.28  3.000
 O68  H6   C05  H5   108.52  3.000
 O68  H7   C05  N04  110.52  3.000
 O68  H6   C05  N04  112.23  3.000
 O68  H5   C05  N04  108.99  3.000
 O68  O07  C06  N04  122.51  3.000
 O68  N04  C06  C08  118.06  3.000
 O68  O07  C06  C08  119.38  3.000
 O68  C14  C08  C09  119.25  3.000
 O68  C14  C08  C06  118.61  3.000
 O68  C09  C08  C06  121.86  3.000
 O68  H8   C09  C10  118.90  3.000
 O68  H8   C09  C08  120.31  3.000
 O68  C10  C09  C08  120.79  3.000
 O68  H9   C10  C11  120.61  3.000
 O68  H9   C10  C09  120.90  3.000
 O68  C11  C10  C09  118.49  3.000
 O68  F12  C11  C13  118.90  3.000
 O68  F12  C11  C10  118.97  3.000
 O68  C13  C11  C10  122.14  3.000
 O68  H10  C13  C14  120.83  3.000
 O68  H10  C13  C11  120.54  3.000
 O68  C14  C13  C11  118.62  3.000
 O68  H11  C14  C13  119.41  3.000
 O68  H11  C14  C08  119.89  3.000
 O68  C13  C14  C08  120.70  3.000
 O68  C06  N04  C05  117.39  3.000
 O68  C06  N04  C03  124.20  3.000
 O68  C05  N04  C03  116.05  3.000
 O68  H12  S01  C02   96.91  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
 O68  CONST_01  C11  C10  C09  C08     0.00   0.0  0
 O68  CONST_02  C11  C13  C14  C08     0.00   0.0  0
 O68  CONST_03  C13  C14  C08  C09     0.00   0.0  0
 O68  CONST_04  C13  C11  C10  C09     0.00   0.0  0
 O68  CONST_05  C14  C08  C09  C10     0.00   0.0  0
 O68  CONST_06  C14  C13  C11  C10     0.00   0.0  0
 O68  CONST_07  C10  C09  C08  C06   180.00   0.0  0
 O68  CONST_08  C13  C14  C08  C06   180.00   0.0  0
 O68  CONST_09  F12  C11  C10  C09   180.00   0.0  0
 O68  CONST_10  F12  C11  C13  C14   180.00   0.0  0
 O68  CONST_11  H9   C10  C09  C08   180.00   0.0  0
 O68  CONST_12  H10  C13  C14  C08   180.00   0.0  0
 O68  CONST_13  H11  C14  C08  C09   180.00   0.0  0
 O68  CONST_14  H8   C09  C10  C11   180.00   0.0  0
 O68  CONST_16  C08  C06  N04  C05   180.00   0.0  0
 O68  CONST_18  O07  C06  N04  C05     0.00   0.0  0
 O68  Var_01    O07  C06  C08  C09  -120.38  30.0  2
 O68  Var_02    C05  N04  C03  C02   -60.26  30.0  2
 O68  Var_03    S01  C02  C03  N04   -55.66  30.0  3
 O68  Var_04    H5   C05  N04  C03   -35.03  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
 O68  plan-1  C06  0.020
 O68  plan-1  C08  0.020
 O68  plan-1  C09  0.020
 O68  plan-1  C10  0.020
 O68  plan-1  C11  0.020
 O68  plan-1  C13  0.020
 O68  plan-1  C14  0.020
 O68  plan-1  F12  0.020
 O68  plan-1  H8   0.020
 O68  plan-1  H9   0.020
 O68  plan-1  H10  0.020
 O68  plan-1  H11  0.020
 O68  plan-2  C03  0.020
 O68  plan-2  C05  0.020
 O68  plan-2  C06  0.020
 O68  plan-2  C08  0.020
 O68  plan-2  N04  0.020
 O68  plan-2  O07  0.020

