# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 17:36:52 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: ~{N}-(3-chloranyl-2-fluoranyl-phenyl)-3-sulfanyl-propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1c(Cl)cccc1NC(=O)CCS
#
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
 A4W  A4W  ~{N}-(3-chloranyl-2-fluoranyl-phenyl)-3-sulfanyl-propanamide  ligand  23  14  .  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_A4W
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
 A4W  C10  C   CR16  0  -0.281  -0.9769   1.7697  -0.3858
 A4W  C13  C   CR6   0  -0.230  -3.0687   0.0047   0.0587
 A4W  F01  F   F     0  -0.290  -1.5314  -1.7666   0.0426
 A4W  C02  C   CR6   0   0.571  -1.7711  -0.4561  -0.0578
 A4W  C03  C   CR6   0   0.210  -0.7033   0.4074  -0.2841
 A4W  N04  N   NH1   0  -0.741   0.5733  -0.1418  -0.4199
 A4W  C05  C   C     0   0.560   1.7330   0.4042   0.0417
 A4W  C06  C   CH2   0  -0.583   2.9436  -0.4684  -0.2117
 A4W  C07  C   CH2   0  -0.550   4.2172   0.1321   0.3530
 A4W  S08  S   S2    0  -0.252   5.5866  -1.0203  -0.0022
 A4W  O09  O   O     0  -0.456   1.7915   1.4816   0.5981
 A4W  C11  C   CR16  0  -0.273  -2.2768   2.2332  -0.2500
 A4W  C12  C   CR16  0  -0.228  -3.3318   1.3620  -0.0296
 A4W  CL1  CL  CL    0  -0.087  -4.3353  -1.1307   0.3296
 A4W  H1   H   HCR6  0   0.285  -0.1804   2.4701  -0.5821
 A4W  H2   H   HNH1  0   0.420   0.6296  -1.0754  -0.7990
 A4W  H3   H   HCH2  0   0.288   2.7606  -1.4563   0.2220
 A4W  H4   H   HCH2  0   0.291   3.0406  -0.6225  -1.2906
 A4W  H5   H   HCH2  0   0.277   4.4312   1.0945  -0.1083
 A4W  H6   H   HCH2  0   0.275   4.1351   0.2739   1.4290
 A4W  H7   H   HSH1  0   0.227   6.5751  -0.2712   0.4973
 A4W  H8   H   HCR6  0   0.276  -2.4713   3.2938  -0.3294
 A4W  H9   H   HCR6  0   0.290  -4.3455   1.7251   0.0664

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
 A4W  C11  C12  aromatic  1.386  0.020  1.386
 A4W  C11  C10  aromatic  1.387  0.020  1.387
 A4W  C12  C13  aromatic  1.385  0.020  1.385
 A4W  C10  C03  aromatic  1.393  0.020  1.393
 A4W  C13  C02  aromatic  1.382  0.020  1.382
 A4W  C13  CL1  single    1.722  0.020  1.722
 A4W  C03  C02  aromatic  1.392  0.020  1.392
 A4W  C03  N04  single    1.396  0.020  1.396
 A4W  C02  F01  single    1.336  0.020  1.336
 A4W  N04  C05  single    1.362  0.020  1.362
 A4W  C05  C06  single    1.514  0.020  1.514
 A4W  C05  O09  double    1.214  0.020  1.214
 A4W  C06  C07  single    1.517  0.020  1.517
 A4W  C07  S08  single    1.825  0.020  1.825
 A4W  C10  H1   single    0.930  0.020  1.080
 A4W  N04  H2   single    0.860  0.020  1.020
 A4W  C06  H3   single    0.970  0.020  1.090
 A4W  C06  H4   single    0.970  0.020  1.090
 A4W  C07  H5   single    0.970  0.020  1.090
 A4W  C07  H6   single    0.970  0.020  1.090
 A4W  S08  H7   single    1.200  0.020  1.300
 A4W  C11  H8   single    0.930  0.020  1.080
 A4W  C12  H9   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
 A4W  H1   C10  C11  119.54  3.000
 A4W  H1   C10  C03  120.21  3.000
 A4W  C11  C10  C03  120.25  3.000
 A4W  CL1  C13  C12  121.08  3.000
 A4W  CL1  C13  C02  118.94  3.000
 A4W  C12  C13  C02  119.98  3.000
 A4W  C03  C02  F01  118.89  3.000
 A4W  F01  C02  C13  119.29  3.000
 A4W  C03  C02  C13  121.82  3.000
 A4W  N04  C03  C02  118.24  3.000
 A4W  N04  C03  C10  123.85  3.000
 A4W  C02  C03  C10  117.90  3.000
 A4W  H2   N04  C05  116.78  3.000
 A4W  H2   N04  C03  116.83  3.000
 A4W  C05  N04  C03  125.99  3.000
 A4W  O09  C05  C06  123.35  3.000
 A4W  O09  C05  N04  123.51  3.000
 A4W  C06  C05  N04  113.15  3.000
 A4W  H4   C06  H3   106.16  3.000
 A4W  H4   C06  C07  110.39  3.000
 A4W  H3   C06  C07  110.50  3.000
 A4W  H4   C06  C05  108.49  3.000
 A4W  H3   C06  C05  108.68  3.000
 A4W  C07  C06  C05  112.40  3.000
 A4W  H6   C07  H5   108.57  3.000
 A4W  H6   C07  S08  109.35  3.000
 A4W  H5   C07  S08  109.17  3.000
 A4W  H6   C07  C06  110.87  3.000
 A4W  H5   C07  C06  110.93  3.000
 A4W  S08  C07  C06  107.92  3.000
 A4W  H7   S08  C07   97.37  3.000
 A4W  H8   C11  C12  119.43  3.000
 A4W  H8   C11  C10  119.29  3.000
 A4W  C12  C11  C10  121.27  3.000
 A4W  H9   C12  C11  121.12  3.000
 A4W  H9   C12  C13  120.10  3.000
 A4W  C11  C12  C13  118.78  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
 A4W  CONST_01  C13  C12  C11  C10     0.00   0.0  0
 A4W  CONST_02  C13  C02  C03  C10     0.00   0.0  0
 A4W  CONST_03  C11  C12  C13  C02     0.00   0.0  0
 A4W  CONST_04  C11  C10  C03  C02     0.00   0.0  0
 A4W  CONST_05  C12  C11  C10  C03     0.00   0.0  0
 A4W  CONST_06  C12  C13  C02  C03     0.00   0.0  0
 A4W  CONST_07  F01  C02  C03  C10   180.00   0.0  0
 A4W  CONST_08  N04  C03  C02  C13   180.00   0.0  0
 A4W  CONST_09  C12  C13  C02  F01   180.00   0.0  0
 A4W  CONST_10  CL1  C13  C02  C03   180.00   0.0  0
 A4W  CONST_11  C11  C10  C03  N04   180.00   0.0  0
 A4W  CONST_12  CL1  C13  C12  C11   180.00   0.0  0
 A4W  CONST_13  H9   C12  C11  C10   180.00   0.0  0
 A4W  CONST_14  H8   C11  C12  C13   180.00   0.0  0
 A4W  CONST_15  H1   C10  C03  C02   180.00   0.0  0
 A4W  CONST_19  C06  C05  N04  C03   180.00   0.0  0
 A4W  CONST_20  O09  C05  N04  C03     0.00   0.0  0
 A4W  Var_01    C07  C06  C05  N04  -177.94  30.0  3
 A4W  Var_02    S08  C07  C06  C05   179.37  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
 A4W  plan-1  C10  0.020
 A4W  plan-1  C13  0.020
 A4W  plan-1  F01  0.020
 A4W  plan-1  C02  0.020
 A4W  plan-1  C03  0.020
 A4W  plan-1  N04  0.020
 A4W  plan-1  C11  0.020
 A4W  plan-1  C12  0.020
 A4W  plan-1  CL1  0.020
 A4W  plan-1  H1   0.020
 A4W  plan-1  H8   0.020
 A4W  plan-1  H9   0.020
 A4W  plan-2  C03  0.020
 A4W  plan-2  N04  0.020
 A4W  plan-2  C05  0.020
 A4W  plan-2  C06  0.020
 A4W  plan-2  O09  0.020
 A4W  plan-2  H2   0.020

