# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 21:53:55 2021
#   Inital geometry file: a 68 line input string
#   Ligand name: 3-fluoranyl-~{N}-methyl-~{N}-(2-sulfanylethyl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(CCS)C(=O)c1cccc(F)c1
#
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
 O85  O85  3-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_O85
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
 O85  C02   C  CH2   0  -0.545  -15.3693  -18.7047   3.3154
 O85  C03   C  CH2   0  -0.331  -16.3288  -18.8044   2.1375
 O85  C05   C  C     0   0.523  -16.6277  -21.0649   1.1710
 O85  C06   C  CR6   0  -0.060  -18.0157  -21.1493   1.7287
 O85  C07   C  CR16  0  -0.424  -18.2938  -22.1457   2.6579
 O85  C08   C  CR6   0   0.539  -19.5906  -22.2832   3.1093
 O85  C10   C  CR16  0  -0.408  -20.6249  -21.4894   2.6507
 O85  C11   C  CR16  0  -0.228  -20.3362  -20.5145   1.7067
 O85  C12   C  CR16  0  -0.271  -19.0384  -20.3374   1.2481
 O85  C14   C  CH3   0  -0.536  -14.6873  -19.7802   0.5856
 O85  F09   F  F     0  -0.313  -19.8570  -23.2294   4.0227
 O85  N04   N  NT    0  -0.432  -15.9880  -19.8780   1.2219
 O85  O13   O  O     0  -0.480  -16.1352  -22.0553   0.6493
 O85  S01   S  S2    0  -0.256  -15.3578  -20.2890   4.2180
 O85  H021  H  HCH2  0   0.275  -14.3594  -18.4640   2.9852
 O85  H022  H  HCH2  0   0.288  -15.7100  -17.9056   3.9726
 O85  H032  H  HCH2  0   0.278  -16.3113  -17.8551   1.5974
 O85  H031  H  HCH2  0   0.280  -17.3412  -18.9385   2.5088
 O85  H071  H  HCR6  0   0.282  -17.5131  -22.7940   3.0346
 O85  H101  H  HCR6  0   0.286  -21.6318  -21.6298   3.0213
 O85  H111  H  HCR6  0   0.275  -21.1313  -19.8865   1.3284
 O85  H121  H  HCR6  0   0.274  -18.8294  -19.5717   0.5119
 O85  H141  H  HCH3  0   0.251  -14.4422  -18.7286   0.4480
 O85  H143  H  HCH3  0   0.242  -13.9005  -20.2441   1.1846
 O85  H142  H  HCH3  0   0.260  -14.7019  -20.2569  -0.3912
 O85  H1    H  HSH1  0   0.231  -14.5095  -19.9229   5.1842

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
 O85  O13  C05   double    1.223  0.020  1.223
 O85  C14  N04   single    1.451  0.020  1.451
 O85  C05  N04   single    1.349  0.020  1.349
 O85  C05  C06   single    1.498  0.020  1.498
 O85  N04  C03   single    1.452  0.020  1.452
 O85  C12  C06   aromatic  1.391  0.020  1.391
 O85  C12  C11   aromatic  1.388  0.020  1.388
 O85  C06  C07   aromatic  1.391  0.020  1.391
 O85  C11  C10   aromatic  1.387  0.020  1.387
 O85  C03  C02   single    1.522  0.020  1.522
 O85  C07  C08   aromatic  1.380  0.020  1.380
 O85  C10  C08   aromatic  1.382  0.020  1.382
 O85  C08  F09   single    1.342  0.020  1.342
 O85  C02  S01   single    1.823  0.020  1.823
 O85  C02  H021  single    0.970  0.020  1.090
 O85  C02  H022  single    0.970  0.020  1.090
 O85  C03  H032  single    0.970  0.020  1.090
 O85  C03  H031  single    0.970  0.020  1.090
 O85  C07  H071  single    0.930  0.020  1.080
 O85  C10  H101  single    0.930  0.020  1.080
 O85  C11  H111  single    0.930  0.020  1.080
 O85  C12  H121  single    0.930  0.020  1.080
 O85  C14  H141  single    0.970  0.020  1.090
 O85  C14  H143  single    0.970  0.020  1.090
 O85  C14  H142  single    0.970  0.020  1.090
 O85  S01  H1    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
 O85  H022  C02  H021  108.10  3.000
 O85  H022  C02  S01   109.93  3.000
 O85  H021  C02  S01   109.64  3.000
 O85  H022  C02  C03   108.52  3.000
 O85  H021  C02  C03   111.35  3.000
 O85  S01   C02  C03   109.27  3.000
 O85  H031  C03  H032  106.92  3.000
 O85  H031  C03  N04   110.06  3.000
 O85  H032  C03  N04   109.10  3.000
 O85  H031  C03  C02   109.32  3.000
 O85  H032  C03  C02   108.39  3.000
 O85  N04   C03  C02   112.86  3.000
 O85  O13   C05  N04   122.51  3.000
 O85  N04   C05  C06   118.34  3.000
 O85  O13   C05  C06   119.10  3.000
 O85  C12   C06  C07   120.13  3.000
 O85  C07   C06  C05   118.32  3.000
 O85  C12   C06  C05   121.29  3.000
 O85  H071  C07  C08   120.29  3.000
 O85  H071  C07  C06   121.16  3.000
 O85  C08   C07  C06   118.55  3.000
 O85  F09   C08  C10   118.84  3.000
 O85  F09   C08  C07   118.65  3.000
 O85  C10   C08  C07   122.51  3.000
 O85  H101  C10  C11   121.19  3.000
 O85  H101  C10  C08   120.54  3.000
 O85  C11   C10  C08   118.27  3.000
 O85  H111  C11  C12   119.86  3.000
 O85  H111  C11  C10   119.54  3.000
 O85  C12   C11  C10   120.61  3.000
 O85  H121  C12  C11   119.70  3.000
 O85  H121  C12  C06   120.38  3.000
 O85  C11   C12  C06   119.91  3.000
 O85  H142  C14  H143  108.43  3.000
 O85  H142  C14  H141  108.25  3.000
 O85  H143  C14  H141  108.51  3.000
 O85  H142  C14  N04   110.63  3.000
 O85  H143  C14  N04   112.12  3.000
 O85  H141  C14  N04   108.81  3.000
 O85  C14   N04  C05   117.88  3.000
 O85  C05   N04  C03   124.27  3.000
 O85  C14   N04  C03   115.92  3.000
 O85  H1    S01  C02    97.11  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
 O85  CONST_01  C10   C11  C12  C06    0.00   0.0  0
 O85  CONST_02  C10   C08  C07  C06    0.00   0.0  0
 O85  CONST_03  C11   C12  C06  C07    0.00   0.0  0
 O85  CONST_04  C11   C10  C08  C07    0.00   0.0  0
 O85  CONST_05  C12   C06  C07  C08    0.00   0.0  0
 O85  CONST_06  C12   C11  C10  C08    0.00   0.0  0
 O85  CONST_07  C11   C12  C06  C05  180.00   0.0  0
 O85  CONST_08  C08   C07  C06  C05  180.00   0.0  0
 O85  CONST_09  F09   C08  C07  C06  180.00   0.0  0
 O85  CONST_10  F09   C08  C10  C11  180.00   0.0  0
 O85  CONST_11  H111  C11  C12  C06  180.00   0.0  0
 O85  CONST_12  H121  C12  C06  C07  180.00   0.0  0
 O85  CONST_13  H101  C10  C08  C07  180.00   0.0  0
 O85  CONST_14  H071  C07  C08  C10  180.00   0.0  0
 O85  CONST_16  C14   N04  C05  C06  180.00   0.0  0
 O85  CONST_18  O13   C05  N04  C14    0.00   0.0  0
 O85  Var_01    O13   C05  C06  C07   54.62  30.0  2
 O85  Var_02    C14   N04  C03  C02  -61.16  30.0  1
 O85  Var_03    S01   C02  C03  N04  -58.06  30.0  3
 O85  Var_04    H141  C14  N04  C03  -31.90  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
 O85  plan-1  C05   0.020
 O85  plan-1  C06   0.020
 O85  plan-1  C07   0.020
 O85  plan-1  C08   0.020
 O85  plan-1  C10   0.020
 O85  plan-1  C11   0.020
 O85  plan-1  C12   0.020
 O85  plan-1  F09   0.020
 O85  plan-1  H071  0.020
 O85  plan-1  H101  0.020
 O85  plan-1  H111  0.020
 O85  plan-1  H121  0.020
 O85  plan-2  C03   0.020
 O85  plan-2  C05   0.020
 O85  plan-2  C06   0.020
 O85  plan-2  C14   0.020
 O85  plan-2  N04   0.020
 O85  plan-2  O13   0.020

