# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 23:51:27 2020
#   Inital geometry file: a 52 line input string
#   Ligand name: 1-phenylthiourea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=S)Nc1ccccc1
#
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
 URS  URS  '1-phenylthiourea         '  ligand  18  10  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_URS
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
 URS  N1    N  NH1   0  -0.711  -0.9445   0.3265   0.8436
 URS  N2    N  NH2   0  -0.776  -1.0318   0.2438   3.1021
 URS  C1    C  CR16  0  -0.253  -0.8590  -0.4858  -2.7439
 URS  C2    C  CR16  0  -0.309  -1.2789  -0.3883  -1.4246
 URS  C3    C  CR6   0   0.345  -0.4508   0.1892  -0.4670
 URS  C4    C  CR16  0  -0.256   0.7989   0.6774  -0.8392
 URS  C5    C  CR16  0  -0.261   1.2178   0.5606  -2.1560
 URS  C6    C  CR16  0  -0.261   0.3946  -0.0197  -3.1136
 URS  C7    C  C     0   0.365  -0.3244   0.0008   1.9979
 URS  S1    S  S1    0  -0.429   1.2073  -0.6865   2.0892
 URS  H1N   H  HNH1  0   0.411  -1.9233   0.5689   0.9075
 URS  H2N2  H  HNH2  0   0.416  -0.6347   0.0235   3.9980
 URS  H1N2  H  HNH2  0   0.411  -1.9400   0.6810   3.0872
 URS  H1    H  HCR6  0   0.260  -1.5136  -0.9339  -3.4801
 URS  H2    H  HCR6  0   0.269  -2.2529  -0.7644  -1.1360
 URS  H4    H  HCR6  0   0.264   1.4369   1.1490  -0.1062
 URS  H5    H  HCR6  0   0.259   2.1908   0.9416  -2.4373
 URS  H6    H  HCR6  0   0.257   0.7252  -0.0991  -4.1409

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
 URS  N1  C3    single    1.407  0.020  1.407
 URS  N1  C7    single    1.350  0.020  1.350
 URS  N1  H1N   single    0.860  0.020  1.020
 URS  N2  C7    single    1.334  0.020  1.334
 URS  N2  H2N2  single    0.860  0.020  1.020
 URS  N2  H1N2  single    0.860  0.020  1.020
 URS  C1  C2    aromatic  1.388  0.020  1.388
 URS  C1  C6    aromatic  1.388  0.020  1.388
 URS  C1  H1    single    0.930  0.020  1.080
 URS  C2  C3    aromatic  1.391  0.020  1.391
 URS  C2  H2    single    0.930  0.020  1.080
 URS  C3  C4    aromatic  1.392  0.020  1.392
 URS  C4  C5    aromatic  1.387  0.020  1.387
 URS  C4  H4    single    0.930  0.020  1.080
 URS  C5  C6    aromatic  1.390  0.020  1.390
 URS  C5  H5    single    0.930  0.020  1.080
 URS  C6  H6    single    0.930  0.020  1.080
 URS  C7  S1    double    1.681  0.020  1.681

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
 URS  H1N   N1  C7    116.67  3.000
 URS  H1N   N1  C3    114.97  3.000
 URS  C7    N1  C3    127.70  3.000
 URS  H1N2  N2  H2N2  117.68  3.000
 URS  H1N2  N2  C7    123.00  3.000
 URS  H2N2  N2  C7    119.26  3.000
 URS  H1    C1  C6    120.28  3.000
 URS  H1    C1  C2    119.52  3.000
 URS  C6    C1  C2    120.20  3.000
 URS  H2    C2  C3    119.73  3.000
 URS  H2    C2  C1    120.06  3.000
 URS  C3    C2  C1    120.21  3.000
 URS  C4    C3  C2    119.72  3.000
 URS  C4    C3  N1    121.98  3.000
 URS  C2    C3  N1    118.21  3.000
 URS  H4    C4  C5    120.18  3.000
 URS  H4    C4  C3    120.12  3.000
 URS  C5    C4  C3    119.70  3.000
 URS  H5    C5  C6    120.03  3.000
 URS  H5    C5  C4    119.26  3.000
 URS  C6    C5  C4    120.70  3.000
 URS  H6    C6  C5    120.26  3.000
 URS  H6    C6  C1    120.29  3.000
 URS  C5    C6  C1    119.46  3.000
 URS  S1    C7  N2    120.84  3.000
 URS  S1    C7  N1    124.30  3.000
 URS  N2    C7  N1    114.85  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
 URS  CONST_01  C4    C3  C2  C1    0.00  0.0  0
 URS  CONST_02  C4    C5  C6  C1    0.00  0.0  0
 URS  CONST_03  C5    C6  C1  C2    0.00  0.0  0
 URS  CONST_04  C5    C4  C3  C2    0.00  0.0  0
 URS  CONST_05  C6    C1  C2  C3    0.00  0.0  0
 URS  CONST_06  C6    C5  C4  C3    0.00  0.0  0
 URS  CONST_07  C1    C2  C3  N1  180.00  0.0  0
 URS  CONST_08  C5    C4  C3  N1  180.00  0.0  0
 URS  CONST_09  H5    C5  C6  C1  180.00  0.0  0
 URS  CONST_10  H6    C6  C1  C2  180.00  0.0  0
 URS  CONST_11  H4    C4  C3  C2  180.00  0.0  0
 URS  CONST_12  H1    C1  C2  C3  180.00  0.0  0
 URS  CONST_13  H2    C2  C3  C4  180.00  0.0  0
 URS  CONST_17  C3    N1  C7  N2  180.00  0.0  0
 URS  CONST_18  S1    C7  N1  C3    0.00  0.0  0
 URS  CONST_19  H2N2  N2  C7  N1  180.00  0.0  0
 URS  CONST_20  H1N2  N2  C7  N1    0.00  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
 URS  plan-1  N1    0.020
 URS  plan-1  C1    0.020
 URS  plan-1  C2    0.020
 URS  plan-1  C3    0.020
 URS  plan-1  C4    0.020
 URS  plan-1  C5    0.020
 URS  plan-1  C6    0.020
 URS  plan-1  H1    0.020
 URS  plan-1  H2    0.020
 URS  plan-1  H4    0.020
 URS  plan-1  H5    0.020
 URS  plan-1  H6    0.020
 URS  plan-2  N1    0.020
 URS  plan-2  N2    0.020
 URS  plan-2  C3    0.020
 URS  plan-2  C7    0.020
 URS  plan-2  S1    0.020
 URS  plan-2  H1N   0.020
 URS  plan-2  H2N2  0.020
 URS  plan-2  H1N2  0.020

