# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 11:51:00 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: 1-(4-bromo-2-chlorophenyl)-3-methylthiourea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=S)Nc1ccc(Br)cc1Cl
#
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
 46V  46V  1-(4-bromo-2-chlorophenyl)-3-methylthiourea  ligand  21  13  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_46V
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
 46V  C4  C   CR16  0  -0.231   1.1622   1.1411   0.6739
 46V  C5  C   CR6   0  -0.124   1.9106   0.0664   0.2130
 46V  C6  C   CR16  0  -0.192   1.3060  -1.1293  -0.1326
 46V  C7  C   CR6   0  -0.100  -0.0737  -1.2319  -0.0258
 46V  CL  CL  CL    0  -0.093  -0.8317  -2.7169  -0.4786
 46V  BR  BR  BR    0  -0.026   3.7814   0.2290   0.0623
 46V  C3  C   CR16  0  -0.252  -0.2094   1.0084   0.7907
 46V  C2  C   CR6   0   0.418  -0.8538  -0.1728   0.4334
 46V  C1  C   C     0   0.395  -3.1928   0.4750   0.0527
 46V  S   S   S1    0  -0.404  -2.8510   1.7695  -0.9556
 46V  N   N   NH1   0  -0.600  -4.4385   0.1416   0.3843
 46V  C   C   CH3   0  -0.497  -5.6148   0.8177  -0.1065
 46V  H1  H   HCR6  0   0.288   1.6343   2.0705   0.9602
 46V  H2  H   HCR6  0   0.303   1.8812  -1.9723  -0.4894
 46V  H3  H   HNH1  0   0.407  -2.5373  -1.1891   1.0223
 46V  H4  H   HCR6  0   0.287  -0.7921   1.8357   1.1693
 46V  H5  H   HNH1  0   0.411  -4.5862  -0.6392   1.0057
 46V  H6  H   HCH3  0   0.244  -5.6040   1.8743   0.1572
 46V  H7  H   HCH3  0   0.243  -5.6997   0.7378  -1.1901
 46V  H8  H   HCH3  0   0.254  -6.4817   0.3484   0.3497
 46V  N1  N   NH1   0  -0.729  -2.2340  -0.3293   0.5855

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
 46V  C3  C4  aromatic  1.383  0.020  1.383
 46V  C3  C2  aromatic  1.392  0.020  1.392
 46V  C4  C5  aromatic  1.388  0.020  1.388
 46V  N1  C2  single    1.397  0.020  1.397
 46V  N1  C1  single    1.360  0.020  1.360
 46V  S   C1  double    1.676  0.020  1.676
 46V  C2  C7  aromatic  1.393  0.020  1.393
 46V  C5  BR  single    1.884  0.020  1.884
 46V  C5  C6  aromatic  1.384  0.020  1.384
 46V  C1  N   single    1.332  0.020  1.332
 46V  C7  C6  aromatic  1.388  0.020  1.388
 46V  C7  CL  single    1.728  0.020  1.728
 46V  N   C   single    1.443  0.020  1.443
 46V  C4  H1  single    0.930  0.020  1.080
 46V  C6  H2  single    0.930  0.020  1.080
 46V  N1  H3  single    0.860  0.020  1.020
 46V  C3  H4  single    0.930  0.020  1.080
 46V  N   H5  single    0.860  0.020  1.020
 46V  C   H6  single    0.970  0.020  1.090
 46V  C   H7  single    0.970  0.020  1.090
 46V  C   H8  single    0.970  0.020  1.090

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
 46V  H1  C4  C3  119.55  3.000
 46V  H1  C4  C5  121.20  3.000
 46V  C3  C4  C5  119.24  3.000
 46V  BR  C5  C6  119.25  3.000
 46V  C6  C5  C4  121.08  3.000
 46V  BR  C5  C4  119.67  3.000
 46V  H2  C6  C7  119.79  3.000
 46V  H2  C6  C5  121.58  3.000
 46V  C7  C6  C5  118.63  3.000
 46V  C2  C7  CL  119.61  3.000
 46V  CL  C7  C6  118.66  3.000
 46V  C2  C7  C6  121.73  3.000
 46V  H4  C3  C2  119.33  3.000
 46V  H4  C3  C4  119.41  3.000
 46V  C2  C3  C4  121.25  3.000
 46V  C3  C2  C7  118.06  3.000
 46V  C7  C2  N1  120.25  3.000
 46V  C3  C2  N1  121.62  3.000
 46V  N   C1  S   122.28  3.000
 46V  N   C1  N1  114.45  3.000
 46V  S   C1  N1  123.27  3.000
 46V  H5  N   C   116.93  3.000
 46V  H5  N   C1  118.96  3.000
 46V  C   N   C1  124.10  3.000
 46V  H8  C   H7  108.88  3.000
 46V  H8  C   H6  108.99  3.000
 46V  H7  C   H6  108.22  3.000
 46V  H8  C   N   107.78  3.000
 46V  H7  C   N   111.55  3.000
 46V  H6  C   N   111.36  3.000
 46V  H3  N1  C1  117.43  3.000
 46V  H3  N1  C2  116.02  3.000
 46V  C1  N1  C2  125.97  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
 46V  CONST_01  C7  C2  C3  C4    0.00   0.0  0
 46V  CONST_02  C7  C6  C5  C4    0.00   0.0  0
 46V  CONST_03  C2  C3  C4  C5    0.00   0.0  0
 46V  CONST_04  C2  C7  C6  C5    0.00   0.0  0
 46V  CONST_05  C3  C4  C5  C6    0.00   0.0  0
 46V  CONST_06  C3  C2  C7  C6    0.00   0.0  0
 46V  CONST_07  N1  C2  C3  C4  180.00   0.0  0
 46V  CONST_08  CL  C7  C6  C5  180.00   0.0  0
 46V  CONST_09  N1  C2  C7  C6  180.00   0.0  0
 46V  CONST_10  BR  C5  C6  C7  180.00   0.0  0
 46V  CONST_11  C3  C2  C7  CL  180.00   0.0  0
 46V  CONST_12  C3  C4  C5  BR  180.00   0.0  0
 46V  CONST_13  H2  C6  C5  C4  180.00   0.0  0
 46V  CONST_14  H4  C3  C4  C5  180.00   0.0  0
 46V  CONST_15  H1  C4  C5  C6  180.00   0.0  0
 46V  CONST_19  S   C1  N1  C2    0.00   0.0  0
 46V  CONST_20  N   C1  N1  C2  180.00   0.0  0
 46V  CONST_21  C   N   C1  N1  180.00   0.0  0
 46V  CONST_22  C   N   C1  S     0.00   0.0  0
 46V  CONST_23  H5  N   C1  N1    0.00   0.0  0
 46V  Var_01    H6  C   N   C1  -59.09  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
 46V  plan-1  C4  0.020
 46V  plan-1  C5  0.020
 46V  plan-1  C6  0.020
 46V  plan-1  C7  0.020
 46V  plan-1  CL  0.020
 46V  plan-1  BR  0.020
 46V  plan-1  C3  0.020
 46V  plan-1  C2  0.020
 46V  plan-1  H1  0.020
 46V  plan-1  H2  0.020
 46V  plan-1  H4  0.020
 46V  plan-1  N1  0.020
 46V  plan-2  C2  0.020
 46V  plan-2  C1  0.020
 46V  plan-2  S   0.020
 46V  plan-2  N   0.020
 46V  plan-2  C   0.020
 46V  plan-2  H3  0.020
 46V  plan-2  H5  0.020
 46V  plan-2  N1  0.020

