# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 11:52:42 2021
#   Inital geometry file: a 60 line input string
#   Ligand name: 1-[4-(trifluoromethyloxy)phenyl]thiourea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=S)Nc1ccc(OC(F)(F)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
 LX7  LX7  1-[4-(trifluoromethyloxy)phenyl]thiourea  ligand  22  15  .  2022-03-22  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LX7
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
 LX7  N1  N  NH2   0  -0.774  -17.2769  -17.8120   2.0416
 LX7  C4  C  CR16  0  -0.257  -14.9785  -20.2020  -0.7889
 LX7  C5  C  CR6   0   0.359  -16.1588  -19.4832  -0.9599
 LX7  C6  C  C     0   0.366  -16.3720  -18.1853   1.1372
 LX7  C7  C  CT    0   1.072  -13.4370  -20.5796  -4.9533
 LX7  N   N  NH1   0  -0.714  -16.8624  -18.9314   0.1217
 LX7  C   C  CR16  0  -0.311  -16.7151  -19.3708  -2.2302
 LX7  C1  C  CR16  0  -0.296  -16.0988  -19.9545  -3.3262
 LX7  C2  C  CR6   0   0.307  -14.9126  -20.6406  -3.1408
 LX7  C3  C  CR16  0  -0.303  -14.3485  -20.7709  -1.8829
 LX7  F   F  F     0  -0.299  -12.4159  -20.1114  -4.2333
 LX7  F1  F  F     0  -0.300  -13.9942  -19.5286  -5.5591
 LX7  F2  F  F     0  -0.277  -12.9563  -21.3886  -5.8841
 LX7  S   S  S1    0  -0.420  -14.7632  -17.7217   1.2785
 LX7  H1  H  HNH2  0   0.418  -16.9937  -17.2292   2.8096
 LX7  H2  H  HNH2  0   0.413  -18.2503  -18.0686   1.9841
 LX7  H3  H  HCR6  0   0.277  -14.5537  -20.3286   0.1952
 LX7  H4  H  HNH1  0   0.414  -17.8680  -18.9991   0.0530
 LX7  H5  H  HCR6  0   0.282  -17.6380  -18.8221  -2.3692
 LX7  H6  H  HCR6  0   0.283  -16.5489  -19.8743  -4.3065
 LX7  H7  H  HCR6  0   0.283  -13.4402  -21.3423  -1.7454
 LX7  O   O  O2    0  -0.523  -14.3109  -21.2787  -4.2204

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
 LX7  F2  C7  single    1.324  0.020  1.324
 LX7  C7  F1  single    1.335  0.020  1.335
 LX7  C7  O   single    1.338  0.020  1.338
 LX7  C7  F   single    1.334  0.020  1.334
 LX7  O   C2  single    1.391  0.020  1.391
 LX7  C1  C2  aromatic  1.383  0.020  1.383
 LX7  C1  C   aromatic  1.386  0.020  1.386
 LX7  C2  C3  aromatic  1.385  0.020  1.385
 LX7  C   C5  aromatic  1.391  0.020  1.391
 LX7  C3  C4  aromatic  1.385  0.020  1.385
 LX7  C5  C4  aromatic  1.392  0.020  1.392
 LX7  C5  N   single    1.403  0.020  1.403
 LX7  N   C6  single    1.352  0.020  1.352
 LX7  S   C6  double    1.680  0.020  1.680
 LX7  C6  N1  single    1.333  0.020  1.333
 LX7  N1  H1  single    0.860  0.020  1.020
 LX7  N1  H2  single    0.860  0.020  1.020
 LX7  C4  H3  single    0.930  0.020  1.080
 LX7  N   H4  single    0.860  0.020  1.020
 LX7  C   H5  single    0.930  0.020  1.080
 LX7  C1  H6  single    0.930  0.020  1.080
 LX7  C3  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
 LX7  H2  N1  H1  117.60  3.000
 LX7  H2  N1  C6  123.06  3.000
 LX7  H1  N1  C6  119.32  3.000
 LX7  H3  C4  C3  119.54  3.000
 LX7  H3  C4  C5  120.41  3.000
 LX7  C3  C4  C5  120.04  3.000
 LX7  C   C5  N   118.13  3.000
 LX7  N   C5  C4  122.22  3.000
 LX7  C   C5  C4  119.52  3.000
 LX7  S   C6  N   124.24  3.000
 LX7  S   C6  N1  121.05  3.000
 LX7  N   C6  N1  114.71  3.000
 LX7  F2  C7  F1  108.28  3.000
 LX7  F1  C7  F   106.74  3.000
 LX7  F2  C7  F   108.42  3.000
 LX7  F   C7  O   112.81  3.000
 LX7  F1  C7  O   112.79  3.000
 LX7  F2  C7  O   107.64  3.000
 LX7  H4  N   C6  116.69  3.000
 LX7  H4  N   C5  114.85  3.000
 LX7  C6  N   C5  127.88  3.000
 LX7  H5  C   C1  119.40  3.000
 LX7  H5  C   C5  119.93  3.000
 LX7  C1  C   C5  120.66  3.000
 LX7  H6  C1  C2  121.01  3.000
 LX7  H6  C1  C   120.01  3.000
 LX7  C2  C1  C   118.97  3.000
 LX7  C3  C2  C1  121.19  3.000
 LX7  C3  C2  O   119.06  3.000
 LX7  C1  C2  O   119.65  3.000
 LX7  H7  C3  C2  120.48  3.000
 LX7  H7  C3  C4  119.91  3.000
 LX7  C2  C3  C4  119.58  3.000
 LX7  C2  O   C7  117.91  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
 LX7  CONST_01  C1  C2  C3  C4    0.00   0.0  0
 LX7  CONST_02  C1  C   C5  C4    0.00   0.0  0
 LX7  CONST_03  C2  C1  C   C5    0.00   0.0  0
 LX7  CONST_04  C2  C3  C4  C5    0.00   0.0  0
 LX7  CONST_05  C3  C2  C1  C     0.00   0.0  0
 LX7  CONST_06  C3  C4  C5  C     0.00   0.0  0
 LX7  CONST_07  O   C2  C3  C4  180.00   0.0  0
 LX7  CONST_08  C1  C   C5  N   180.00   0.0  0
 LX7  CONST_09  C3  C4  C5  N   180.00   0.0  0
 LX7  CONST_10  O   C2  C1  C   180.00   0.0  0
 LX7  CONST_11  H5  C   C5  C4  180.00   0.0  0
 LX7  CONST_12  H6  C1  C   C5  180.00   0.0  0
 LX7  CONST_13  H7  C3  C4  C5  180.00   0.0  0
 LX7  CONST_14  H3  C4  C5  C   180.00   0.0  0
 LX7  CONST_18  C5  N   C6  N1  180.00   0.0  0
 LX7  CONST_19  S   C6  N   C5    0.00   0.0  0
 LX7  CONST_20  H1  N1  C6  N   180.00   0.0  0
 LX7  CONST_21  H2  N1  C6  N     0.00   0.0  0
 LX7  Var_01    C1  C2  O   C7   89.71  30.0  2
 LX7  Var_02    F2  C7  O   C2  177.69  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
 LX7  plan-1  C4  0.020
 LX7  plan-1  C5  0.020
 LX7  plan-1  N   0.020
 LX7  plan-1  C   0.020
 LX7  plan-1  C1  0.020
 LX7  plan-1  C2  0.020
 LX7  plan-1  C3  0.020
 LX7  plan-1  H3  0.020
 LX7  plan-1  H5  0.020
 LX7  plan-1  H6  0.020
 LX7  plan-1  H7  0.020
 LX7  plan-1  O   0.020
 LX7  plan-2  N1  0.020
 LX7  plan-2  C5  0.020
 LX7  plan-2  C6  0.020
 LX7  plan-2  N   0.020
 LX7  plan-2  S   0.020
 LX7  plan-2  H1  0.020
 LX7  plan-2  H2  0.020
 LX7  plan-2  H4  0.020

