# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 02:44:18 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: 1-[2-(trifluoromethyloxy)phenyl]thiourea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=S)Nc1ccccc1OC(F)(F)F
#
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
 LV4  LV4  1-[2-(trifluoromethyloxy)phenyl]thiourea  ligand  22  15  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LV4
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
 LV4  N1  N  NH2   0  -0.775   2.9419   2.3855   0.4733
 LV4  C4  C  CR6   0   0.247   0.8764  -0.5644   0.5610
 LV4  C5  C  CR16  0  -0.240   1.5492  -1.7751   0.6283
 LV4  C6  C  C     0   0.364   2.4522   1.2246   0.0406
 LV4  C7  C  CT    0   1.084  -2.2978   0.9438  -0.1703
 LV4  N   N  NH1   0  -0.693   1.5350   0.6473   0.8430
 LV4  C   C  CR16  0  -0.273   0.8840  -2.9644   0.3798
 LV4  C1  C  CR16  0  -0.245  -0.4687  -2.9404   0.0762
 LV4  C2  C  CR16  0  -0.348  -1.1643  -1.7409   0.0127
 LV4  C3  C  CR6   0   0.335  -0.4819  -0.5555   0.2463
 LV4  F   F  F     0  -0.301  -3.1983   0.4022   0.6512
 LV4  F1  F  F     0  -0.271  -2.4667   2.2556  -0.1563
 LV4  F2  F  F     0  -0.300  -2.5612   0.5021  -1.3996
 LV4  S   S  S1    0  -0.432   2.9567   0.5449  -1.4116
 LV4  H1  H  HNH2  0   0.416   3.6323   2.8637  -0.0775
 LV4  H2  H  HNH2  0   0.412   2.6579   2.8128   1.3411
 LV4  H3  H  HCR6  0   0.274   2.6013  -1.7732   0.8782
 LV4  H4  H  HNH1  0   0.412   1.2122   1.1648   1.6490
 LV4  H5  H  HCR6  0   0.267   1.4163  -3.9040   0.4342
 LV4  H6  H  HCR6  0   0.274  -1.0018  -3.8628  -0.1100
 LV4  H7  H  HCR6  0   0.292  -2.2188  -1.7697  -0.2186
 LV4  O   O  O2    0  -0.498  -1.0380   0.7045   0.2102

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
 LV4  N1  C6  single    1.332  0.020  1.332
 LV4  F2  C7  single    1.333  0.020  1.333
 LV4  N   C6  single    1.348  0.020  1.348
 LV4  N   C4  single    1.408  0.020  1.408
 LV4  C6  S   double    1.681  0.020  1.681
 LV4  C4  C5  aromatic  1.387  0.020  1.387
 LV4  C4  C3  aromatic  1.394  0.020  1.394
 LV4  C7  F   single    1.334  0.020  1.334
 LV4  C7  O   single    1.338  0.020  1.338
 LV4  C7  F1  single    1.323  0.020  1.323
 LV4  C5  C   aromatic  1.385  0.020  1.385
 LV4  O   C3  single    1.378  0.020  1.378
 LV4  C3  C2  aromatic  1.388  0.020  1.388
 LV4  C   C1  aromatic  1.387  0.020  1.387
 LV4  C2  C1  aromatic  1.388  0.020  1.388
 LV4  N1  H1  single    0.860  0.020  1.020
 LV4  N1  H2  single    0.860  0.020  1.020
 LV4  C5  H3  single    0.930  0.020  1.080
 LV4  N   H4  single    0.860  0.020  1.020
 LV4  C   H5  single    0.930  0.020  1.080
 LV4  C1  H6  single    0.930  0.020  1.080
 LV4  C2  H7  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
 LV4  H2  N1  H1  117.64  3.000
 LV4  H2  N1  C6  123.06  3.000
 LV4  H1  N1  C6  119.30  3.000
 LV4  C3  C4  N   119.70  3.000
 LV4  C3  C4  C5  119.29  3.000
 LV4  N   C4  C5  120.98  3.000
 LV4  H3  C5  C   120.68  3.000
 LV4  H3  C5  C4  118.80  3.000
 LV4  C   C5  C4  120.52  3.000
 LV4  S   C6  N   123.04  3.000
 LV4  S   C6  N1  121.51  3.000
 LV4  N   C6  N1  115.45  3.000
 LV4  F2  C7  F1  108.25  3.000
 LV4  F1  C7  F   108.06  3.000
 LV4  F2  C7  F   107.46  3.000
 LV4  F1  C7  O   107.14  3.000
 LV4  F   C7  O   112.84  3.000
 LV4  F2  C7  O   112.91  3.000
 LV4  H4  N   C6  118.20  3.000
 LV4  H4  N   C4  116.81  3.000
 LV4  C6  N   C4  124.58  3.000
 LV4  H5  C   C1  120.42  3.000
 LV4  H5  C   C5  120.04  3.000
 LV4  C1  C   C5  119.54  3.000
 LV4  H6  C1  C2  118.82  3.000
 LV4  H6  C1  C   120.26  3.000
 LV4  C2  C1  C   120.92  3.000
 LV4  H7  C2  C3  122.62  3.000
 LV4  H7  C2  C1  118.43  3.000
 LV4  C3  C2  C1  118.95  3.000
 LV4  C2  C3  O   125.33  3.000
 LV4  C2  C3  C4  120.77  3.000
 LV4  O   C3  C4  113.89  3.000
 LV4  C3  O   C7  123.45  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
 LV4  CONST_01  C1  C   C5  C4    0.00   0.0  0
 LV4  CONST_02  C1  C2  C3  C4    0.00   0.0  0
 LV4  CONST_03  C2  C3  C4  C5    0.00   0.0  0
 LV4  CONST_04  C2  C1  C   C5    0.00   0.0  0
 LV4  CONST_05  C3  C4  C5  C     0.00   0.0  0
 LV4  CONST_06  C3  C2  C1  C     0.00   0.0  0
 LV4  CONST_07  O   C3  C4  C5  180.00   0.0  0
 LV4  CONST_08  C   C5  C4  N   180.00   0.0  0
 LV4  CONST_09  C2  C3  C4  N   180.00   0.0  0
 LV4  CONST_10  C1  C2  C3  O   180.00   0.0  0
 LV4  CONST_11  H5  C   C5  C4  180.00   0.0  0
 LV4  CONST_12  H7  C2  C3  C4  180.00   0.0  0
 LV4  CONST_13  H6  C1  C   C5  180.00   0.0  0
 LV4  CONST_14  H3  C5  C   C1  180.00   0.0  0
 LV4  CONST_18  C4  N   C6  N1  180.00   0.0  0
 LV4  CONST_19  S   C6  N   C4    0.00   0.0  0
 LV4  CONST_20  H1  N1  C6  N   180.00   0.0  0
 LV4  CONST_21  H2  N1  C6  N     0.00   0.0  0
 LV4  Var_01    C2  C3  O   C7   -5.88  30.0  2
 LV4  Var_02    F2  C7  O   C3  -57.43  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
 LV4  plan-1  C4  0.020
 LV4  plan-1  C5  0.020
 LV4  plan-1  N   0.020
 LV4  plan-1  C   0.020
 LV4  plan-1  C1  0.020
 LV4  plan-1  C2  0.020
 LV4  plan-1  C3  0.020
 LV4  plan-1  H3  0.020
 LV4  plan-1  H5  0.020
 LV4  plan-1  H6  0.020
 LV4  plan-1  H7  0.020
 LV4  plan-1  O   0.020
 LV4  plan-2  N1  0.020
 LV4  plan-2  C4  0.020
 LV4  plan-2  C6  0.020
 LV4  plan-2  N   0.020
 LV4  plan-2  S   0.020
 LV4  plan-2  H1  0.020
 LV4  plan-2  H2  0.020
 LV4  plan-2  H4  0.020

