# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 07:38:41 2020
#   Inital geometry file: a 56 line input string
#   Ligand name: ~{N}-(3,4-dichlorophenyl)-2-sulfanyl-ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: SCC(=O)Nc1ccc(Cl)c(Cl)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
 CXH  CXH  ~{N}-(3,4-dichlorophenyl)-2-sulfanyl-ethanamide  ligand  20  13  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_CXH
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
 CXH  C10  C   CR16  0  -0.344  -0.5458  -2.0176  -0.1788
 CXH  C02  C   CR6   0   0.023  -1.7687   0.4480  -0.0248
 CXH  C03  C   CR16  0  -0.280  -0.3845   0.3800  -0.0878
 CXH  C04  C   CR6   0   0.389   0.2403  -0.8631  -0.1638
 CXH  C06  C   C     0   0.569   2.6059  -0.1082  -0.1469
 CXH  C07  C   CH2   0  -0.696   3.9941  -0.7064  -0.2090
 CXH  C11  C   CR16  0  -0.205  -1.9214  -1.9352  -0.1159
 CXH  C12  C   CR6   0  -0.029  -2.5482  -0.7000  -0.0364
 CXH  N05  N   NH1   0  -0.744   1.6213  -1.0381  -0.2314
 CXH  O09  O   O     0  -0.450   2.4213   1.0864  -0.0296
 CXH  S08  S   S2    0  -0.216   5.2019   0.6436  -0.1630
 CXH  CL1  CL  CL    0  -0.093  -2.5084   2.0012   0.0660
 CXH  CL2  CL  CL    0  -0.100  -4.2660  -0.6122   0.0441
 CXH  H1   H   HCR6  0   0.289  -0.0783  -2.9922  -0.2423
 CXH  H2   H   HCR6  0   0.310   0.1869   1.2934  -0.0802
 CXH  H3   H   HCH2  0   0.316   4.1369  -1.3819   0.6368
 CXH  H4   H   HCH2  0   0.313   4.1038  -1.2956  -1.1211
 CXH  H5   H   HCR6  0   0.293  -2.5147  -2.8391  -0.1270
 CXH  H6   H   HNH1  0   0.428   1.9221  -1.9984  -0.3192
 CXH  H7   H   HSH1  0   0.226   6.2791  -0.1466  -0.2277

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
 CXH  CL1  C02  single    1.723  0.020  1.723
 CXH  CL2  C12  single    1.722  0.020  1.722
 CXH  C02  C12  aromatic  1.388  0.020  1.388
 CXH  C02  C03  aromatic  1.387  0.020  1.387
 CXH  C12  C11  aromatic  1.387  0.020  1.387
 CXH  C03  C04  aromatic  1.393  0.020  1.393
 CXH  C11  C10  aromatic  1.380  0.020  1.380
 CXH  C04  C10  aromatic  1.397  0.020  1.397
 CXH  C04  N05  single    1.394  0.020  1.394
 CXH  N05  C06  single    1.357  0.020  1.357
 CXH  O09  C06  double    1.214  0.020  1.214
 CXH  C06  C07  single    1.513  0.020  1.513
 CXH  C07  S08  single    1.812  0.020  1.812
 CXH  C10  H1   single    0.930  0.020  1.080
 CXH  C03  H2   single    0.930  0.020  1.080
 CXH  C07  H3   single    0.970  0.020  1.090
 CXH  C07  H4   single    0.970  0.020  1.090
 CXH  C11  H5   single    0.930  0.020  1.080
 CXH  N05  H6   single    0.860  0.020  1.020
 CXH  S08  H7   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
 CXH  H1   C10  C11  119.14  3.000
 CXH  H1   C10  C04  120.10  3.000
 CXH  C11  C10  C04  120.75  3.000
 CXH  CL1  C02  C12  120.34  3.000
 CXH  C12  C02  C03  121.30  3.000
 CXH  CL1  C02  C03  118.36  3.000
 CXH  H2   C03  C04  121.26  3.000
 CXH  H2   C03  C02  119.16  3.000
 CXH  C04  C03  C02  119.58  3.000
 CXH  N05  C04  C03  123.99  3.000
 CXH  N05  C04  C10  116.96  3.000
 CXH  C03  C04  C10  119.05  3.000
 CXH  O09  C06  N05  124.74  3.000
 CXH  O09  C06  C07  122.17  3.000
 CXH  N05  C06  C07  113.09  3.000
 CXH  H4   C07  H3   107.47  3.000
 CXH  H4   C07  S08  110.88  3.000
 CXH  H3   C07  S08  110.73  3.000
 CXH  H4   C07  C06  109.88  3.000
 CXH  H3   C07  C06  109.44  3.000
 CXH  S08  C07  C06  108.42  3.000
 CXH  H5   C11  C12  119.80  3.000
 CXH  H5   C11  C10  119.78  3.000
 CXH  C12  C11  C10  120.41  3.000
 CXH  CL2  C12  C11  119.92  3.000
 CXH  C11  C12  C02  118.90  3.000
 CXH  CL2  C12  C02  121.18  3.000
 CXH  H6   N05  C06  116.16  3.000
 CXH  H6   N05  C04  114.76  3.000
 CXH  C06  N05  C04  129.04  3.000
 CXH  H7   S08  C07   95.47  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
 CXH  CONST_01  C02  C12  C11  C10    0.00   0.0  0
 CXH  CONST_02  C02  C03  C04  C10    0.00   0.0  0
 CXH  CONST_03  C11  C12  C02  C03    0.00   0.0  0
 CXH  CONST_04  C11  C10  C04  C03    0.00   0.0  0
 CXH  CONST_05  C12  C02  C03  C04    0.00   0.0  0
 CXH  CONST_06  C12  C11  C10  C04    0.00   0.0  0
 CXH  CONST_07  CL2  C12  C11  C10  180.00   0.0  0
 CXH  CONST_08  N05  C04  C03  C02  180.00   0.0  0
 CXH  CONST_09  CL2  C12  C02  C03  180.00   0.0  0
 CXH  CONST_10  CL1  C02  C03  C04  180.00   0.0  0
 CXH  CONST_11  CL1  C02  C12  C11  180.00   0.0  0
 CXH  CONST_12  N05  C04  C10  C11  180.00   0.0  0
 CXH  CONST_13  H2   C03  C04  C10  180.00   0.0  0
 CXH  CONST_14  H5   C11  C12  C02  180.00   0.0  0
 CXH  CONST_15  H1   C10  C04  C03  180.00   0.0  0
 CXH  CONST_16  C06  N05  C04  C10  180.00   0.0  0
 CXH  CONST_17  C06  N05  C04  C03    0.00   0.0  0
 CXH  CONST_18  H6   N05  C04  C10    0.00   0.0  0
 CXH  CONST_19  O09  C06  N05  C04    0.00   0.0  0
 CXH  CONST_20  C07  C06  N05  C04  180.00   0.0  0
 CXH  Var_01    S08  C07  C06  N05  177.43  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
 CXH  plan-1  C10  0.020
 CXH  plan-1  C02  0.020
 CXH  plan-1  C03  0.020
 CXH  plan-1  C04  0.020
 CXH  plan-1  C11  0.020
 CXH  plan-1  C12  0.020
 CXH  plan-1  N05  0.020
 CXH  plan-1  CL1  0.020
 CXH  plan-1  CL2  0.020
 CXH  plan-1  H1   0.020
 CXH  plan-1  H2   0.020
 CXH  plan-1  H5   0.020
 CXH  plan-2  C04  0.020
 CXH  plan-2  C06  0.020
 CXH  plan-2  C07  0.020
 CXH  plan-2  N05  0.020
 CXH  plan-2  O09  0.020
 CXH  plan-2  H6   0.020

