# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 16:12:13 2020
#   Inital geometry file: a 52 line input string
#   Ligand name: 1-(4-fluorophenyl)thiourea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=S)Nc1ccc(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
 8P4  8P4  1-(4-fluorophenyl)thiourea  ligand  18  11  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8P4
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
 8P4  N1  N  NH1   0  -0.709   1.3902  -0.9339  -0.3572
 8P4  C4  C  CR16  0  -0.417  -1.7957   0.9268  -0.6970
 8P4  C5  C  CR16  0  -0.233  -0.4512   0.6092  -0.7986
 8P4  C6  C  CR6   0   0.327   0.0367  -0.5650  -0.2329
 8P4  C7  C  C     0   0.363   2.4609  -0.1946  -0.0005
 8P4  C1  C  CR16  0  -0.283  -0.8377  -1.4308   0.4129
 8P4  C2  C  CR16  0  -0.410  -2.1901  -1.1320   0.5044
 8P4  C3  C  CR6   0   0.522  -2.6431   0.0497  -0.0455
 8P4  N2  N  NH2   0  -0.776   3.6448  -0.7606  -0.2365
 8P4  S1  S  S1    0  -0.431   2.3532   1.3235   0.7151
 8P4  F1  F  F     0  -0.316  -3.9473   0.3555   0.0489
 8P4  H1  H  HNH1  0   0.411   1.5592  -1.8883  -0.6431
 8P4  H2  H  HCR6  0   0.283  -2.1796   1.8390  -1.1340
 8P4  H3  H  HCR6  0   0.276   0.2163   1.2770  -1.3236
 8P4  H4  H  HCR6  0   0.280  -0.4637  -2.3470   0.8515
 8P4  H5  H  HCR6  0   0.283  -2.8722  -1.8059   1.0053
 8P4  H6  H  HNH2  0   0.411   3.7441  -1.6478  -0.7040
 8P4  H7  H  HNH2  0   0.416   4.4835  -0.2598  -0.0031

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
 8P4  S1  C7  double    1.682  0.020  1.682
 8P4  N2  C7  single    1.333  0.020  1.333
 8P4  C7  N1  single    1.349  0.020  1.349
 8P4  N1  C6  single    1.408  0.020  1.408
 8P4  C5  C6  aromatic  1.392  0.020  1.392
 8P4  C5  C4  aromatic  1.385  0.020  1.385
 8P4  C6  C1  aromatic  1.390  0.020  1.390
 8P4  C4  C3  aromatic  1.383  0.020  1.383
 8P4  C1  C2  aromatic  1.388  0.020  1.388
 8P4  C3  C2  aromatic  1.380  0.020  1.380
 8P4  C3  F1  single    1.343  0.020  1.343
 8P4  N1  H1  single    0.860  0.020  1.020
 8P4  C4  H2  single    0.930  0.020  1.080
 8P4  C5  H3  single    0.930  0.020  1.080
 8P4  C1  H4  single    0.930  0.020  1.080
 8P4  C2  H5  single    0.930  0.020  1.080
 8P4  N2  H6  single    0.860  0.020  1.020
 8P4  N2  H7  single    0.860  0.020  1.020

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
 8P4  H1  N1  C7  117.37  3.000
 8P4  H1  N1  C6  115.66  3.000
 8P4  C7  N1  C6  126.57  3.000
 8P4  H2  C4  C3  120.51  3.000
 8P4  H2  C4  C5  120.54  3.000
 8P4  C3  C4  C5  118.94  3.000
 8P4  H3  C5  C6  120.17  3.000
 8P4  H3  C5  C4  119.58  3.000
 8P4  C6  C5  C4  120.25  3.000
 8P4  C1  C6  C5  119.60  3.000
 8P4  C1  C6  N1  118.86  3.000
 8P4  C5  C6  N1  121.47  3.000
 8P4  S1  C7  N2  121.02  3.000
 8P4  N2  C7  N1  115.16  3.000
 8P4  S1  C7  N1  123.81  3.000
 8P4  H4  C1  C2  119.48  3.000
 8P4  H4  C1  C6  119.88  3.000
 8P4  C2  C1  C6  120.64  3.000
 8P4  H5  C2  C3  120.73  3.000
 8P4  H5  C2  C1  120.72  3.000
 8P4  C3  C2  C1  118.55  3.000
 8P4  F1  C3  C2  119.07  3.000
 8P4  F1  C3  C4  118.94  3.000
 8P4  C2  C3  C4  121.99  3.000
 8P4  H7  N2  H6  117.68  3.000
 8P4  H7  N2  C7  119.25  3.000
 8P4  H6  N2  C7  122.91  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
 8P4  CONST_01  C1  C6  C5  C4    0.00  0.0  0
 8P4  CONST_02  C1  C2  C3  C4    0.00  0.0  0
 8P4  CONST_03  C2  C1  C6  C5    0.00  0.0  0
 8P4  CONST_04  C2  C3  C4  C5    0.00  0.0  0
 8P4  CONST_05  C3  C4  C5  C6    0.00  0.0  0
 8P4  CONST_06  C3  C2  C1  C6    0.00  0.0  0
 8P4  CONST_07  C4  C5  C6  N1  180.00  0.0  0
 8P4  CONST_08  C2  C1  C6  N1  180.00  0.0  0
 8P4  CONST_09  F1  C3  C4  C5  180.00  0.0  0
 8P4  CONST_10  F1  C3  C2  C1  180.00  0.0  0
 8P4  CONST_11  H5  C2  C3  C4  180.00  0.0  0
 8P4  CONST_12  H4  C1  C6  C5  180.00  0.0  0
 8P4  CONST_13  H2  C4  C5  C6  180.00  0.0  0
 8P4  CONST_14  H3  C5  C6  C1  180.00  0.0  0
 8P4  CONST_18  S1  C7  N1  C6    0.00  0.0  0
 8P4  CONST_19  N2  C7  N1  C6  180.00  0.0  0
 8P4  CONST_20  H6  N2  C7  N1    0.00  0.0  0
 8P4  CONST_21  H7  N2  C7  N1  180.00  0.0  0

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
 8P4  plan-1  N1  0.020
 8P4  plan-1  C4  0.020
 8P4  plan-1  C5  0.020
 8P4  plan-1  C6  0.020
 8P4  plan-1  C1  0.020
 8P4  plan-1  C2  0.020
 8P4  plan-1  C3  0.020
 8P4  plan-1  F1  0.020
 8P4  plan-1  H2  0.020
 8P4  plan-1  H3  0.020
 8P4  plan-1  H4  0.020
 8P4  plan-1  H5  0.020
 8P4  plan-2  N1  0.020
 8P4  plan-2  C6  0.020
 8P4  plan-2  C7  0.020
 8P4  plan-2  N2  0.020
 8P4  plan-2  S1  0.020
 8P4  plan-2  H1  0.020
 8P4  plan-2  H6  0.020
 8P4  plan-2  H7  0.020

