# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 19:17:40 2022
#   Inital geometry file: a 56 line input string
#   Ligand name: 1-[(4-fluorophenyl)amino]thiourea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=S)NNc1ccc(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
 U5Z  U5Z  "1-[(4-fluorophenyl)amino]thiourea"
  ligand  20  12  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_U5Z
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
 U5Z  C01  C  CR16  0  -0.313  20.1314   -8.3152  -4.1075
 U5Z  C02  C  CR16  0  -0.399  18.8689   -8.3845  -4.6736
 U5Z  C03  C  CR6   0   0.502  18.3982   -9.6063  -5.1148
 U5Z  C04  C  CR16  0  -0.401  19.1587  -10.7523  -5.0065
 U5Z  C05  C  CR16  0  -0.288  20.4215  -10.6792  -4.4347
 U5Z  C06  C  CR6   0   0.329  20.9176   -9.4603  -3.9775
 U5Z  C09  C  C     0   0.379  23.5017  -11.2086  -2.6997
 U5Z  F12  F  F     0  -0.320  17.1714   -9.6787  -5.6632
 U5Z  N07  N  NH1   0  -0.559  22.1643   -9.3608  -3.3467
 U5Z  N08  N  NH1   0  -0.463  23.0945  -10.3219  -3.6289
 U5Z  N11  N  NH2   0  -0.763  22.9824  -11.0929  -1.4857
 U5Z  S10  S  S1    0  -0.453  24.6237  -12.3924  -3.1156
 U5Z  H1   H  HCR6  0   0.276  20.5082   -7.3590  -3.7642
 U5Z  H2   H  HCR6  0   0.279  18.2639   -7.4925  -4.7716
 U5Z  H3   H  HCR6  0   0.279  18.7767  -11.7006  -5.3615
 U5Z  H4   H  HCR6  0   0.277  21.0118  -11.5820  -4.3525
 U5Z  H5   H  HNH1  0   0.400  22.5578   -8.4292  -3.3327
 U5Z  H6   H  HNH1  0   0.407  23.4714  -10.4035  -4.5643
 U5Z  H7   H  HNH2  0   0.415  23.2562  -11.7378  -0.7659
 U5Z  H8   H  HNH2  0   0.417  22.3116  -10.3715  -1.2686

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
 U5Z  F12  C03  single    1.346  0.020  1.346
 U5Z  C04  C03  aromatic  1.380  0.020  1.380
 U5Z  C04  C05  aromatic  1.388  0.020  1.388
 U5Z  C03  C02  aromatic  1.382  0.020  1.382
 U5Z  C05  C06  aromatic  1.393  0.020  1.393
 U5Z  C02  C01  aromatic  1.385  0.020  1.385
 U5Z  C06  C01  aromatic  1.395  0.020  1.395
 U5Z  C06  N07  single    1.401  0.020  1.401
 U5Z  N08  N07  single    1.367  0.020  1.367
 U5Z  N08  C09  single    1.347  0.020  1.347
 U5Z  S10  C09  double    1.683  0.020  1.683
 U5Z  C09  N11  single    1.326  0.020  1.326
 U5Z  C01  H1   single    0.930  0.020  1.080
 U5Z  C02  H2   single    0.930  0.020  1.080
 U5Z  C04  H3   single    0.930  0.020  1.080
 U5Z  C05  H4   single    0.930  0.020  1.080
 U5Z  N07  H5   single    0.890  0.020  1.040
 U5Z  N08  H6   single    0.860  0.020  1.020
 U5Z  N11  H7   single    0.860  0.020  1.020
 U5Z  N11  H8   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
 U5Z  H1   C01  C06  119.92  3.000
 U5Z  H1   C01  C02  119.37  3.000
 U5Z  C06  C01  C02  120.70  3.000
 U5Z  H2   C02  C03  120.63  3.000
 U5Z  H2   C02  C01  120.35  3.000
 U5Z  C03  C02  C01  119.02  3.000
 U5Z  F12  C03  C04  119.33  3.000
 U5Z  C04  C03  C02  121.45  3.000
 U5Z  F12  C03  C02  119.23  3.000
 U5Z  H3   C04  C05  120.16  3.000
 U5Z  H3   C04  C03  120.50  3.000
 U5Z  C05  C04  C03  119.34  3.000
 U5Z  H4   C05  C06  120.73  3.000
 U5Z  H4   C05  C04  118.93  3.000
 U5Z  C06  C05  C04  120.34  3.000
 U5Z  N07  C06  C05  121.80  3.000
 U5Z  N07  C06  C01  119.03  3.000
 U5Z  C05  C06  C01  119.14  3.000
 U5Z  S10  C09  N11  123.28  3.000
 U5Z  N11  C09  N08  117.12  3.000
 U5Z  S10  C09  N08  119.60  3.000
 U5Z  H5   N07  N08  112.69  3.000
 U5Z  H5   N07  C06  114.70  3.000
 U5Z  N08  N07  C06  117.56  3.000
 U5Z  H6   N08  N07  120.07  3.000
 U5Z  H6   N08  C09  118.16  3.000
 U5Z  N07  N08  C09  121.73  3.000
 U5Z  H8   N11  H7   119.09  3.000
 U5Z  H8   N11  C09  121.34  3.000
 U5Z  H7   N11  C09  119.57  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
 U5Z  CONST_01  C04  C03  C02  C01    0.00   0.0  0
 U5Z  CONST_02  C04  C05  C06  C01    0.00   0.0  0
 U5Z  CONST_03  C05  C04  C03  C02    0.00   0.0  0
 U5Z  CONST_04  C05  C06  C01  C02    0.00   0.0  0
 U5Z  CONST_05  C06  C05  C04  C03    0.00   0.0  0
 U5Z  CONST_06  C06  C01  C02  C03    0.00   0.0  0
 U5Z  CONST_07  F12  C03  C02  C01  180.00   0.0  0
 U5Z  CONST_08  N07  C06  C01  C02  180.00   0.0  0
 U5Z  CONST_09  N07  C06  C05  C04  180.00   0.0  0
 U5Z  CONST_10  F12  C03  C04  C05  180.00   0.0  0
 U5Z  CONST_11  H4   C05  C06  C01  180.00   0.0  0
 U5Z  CONST_12  H3   C04  C03  C02  180.00   0.0  0
 U5Z  CONST_13  H4   C05  C04  C03  180.00   0.0  0
 U5Z  CONST_14  H1   C01  C02  C03  180.00   0.0  0
 U5Z  CONST_15  H2   C02  C03  C04  180.00   0.0  0
 U5Z  CONST_16  H1   C01  C06  C05  180.00   0.0  0
 U5Z  CONST_17  H3   C04  C05  C06  180.00   0.0  0
 U5Z  CONST_18  H2   C02  C01  C06  180.00   0.0  0
 U5Z  CONST_25  S10  C09  N08  N07  180.00   0.0  0
 U5Z  CONST_26  N11  C09  N08  N07    0.00   0.0  0
 U5Z  CONST_27  H7   N11  C09  N08  180.00   0.0  0
 U5Z  CONST_28  H8   N11  C09  N08    0.00   0.0  0
 U5Z  CONST_29  H6   N08  C09  N11  180.00   0.0  0
 U5Z  CONST_30  H6   N08  C09  S10    0.00   0.0  0
 U5Z  CONST_31  H7   N11  C09  S10    0.00   0.0  0
 U5Z  CONST_32  H8   N11  C09  S10  180.00   0.0  0
 U5Z  Var_01    H5   N07  N08  C09  110.60  30.0  2

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
 U5Z  plan-1  C01  0.020
 U5Z  plan-1  C02  0.020
 U5Z  plan-1  C03  0.020
 U5Z  plan-1  C04  0.020
 U5Z  plan-1  C05  0.020
 U5Z  plan-1  C06  0.020
 U5Z  plan-1  F12  0.020
 U5Z  plan-1  N07  0.020
 U5Z  plan-1  H1   0.020
 U5Z  plan-1  H2   0.020
 U5Z  plan-1  H3   0.020
 U5Z  plan-1  H4   0.020
 U5Z  plan-2  C06  0.020
 U5Z  plan-2  N07  0.020
 U5Z  plan-2  N08  0.020
 U5Z  plan-2  H5   0.020
 U5Z  plan-3  C09  0.020
 U5Z  plan-3  N07  0.020
 U5Z  plan-3  N08  0.020
 U5Z  plan-3  N11  0.020
 U5Z  plan-3  S10  0.020
 U5Z  plan-3  H6   0.020
 U5Z  plan-3  H7   0.020
 U5Z  plan-3  H8   0.020

