# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 04:51:17 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: 5-{[4-(trifluoromethyl)phenyl]amino}-1,3,4-thiadiazole-2(3H)-thione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)(F)c1ccc(NC2=NNC(=S)S2)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
 JOM  JOM  5-{[4-(trifluoromethyl)phenyl]amino}-1,3,4-thiadiazole-2(3H)-thione  ligand  23  17  .  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_JOM
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
 JOM  C10   C  CR5   0   0.319   2.1367   1.1598  -0.1860
 JOM  N12   N  NR15  0  -0.404   4.2851   0.9495  -0.1930
 JOM  C13   C  CR5   0   0.047   4.0752  -0.3116   0.1742
 JOM  C17   C  CR16  0  -0.263  -2.5953   1.2444   0.5961
 JOM  F01   F  F     0  -0.309  -4.8289  -0.3168   1.2098
 JOM  F03   F  F     0  -0.306  -4.2011  -1.9049  -0.1014
 JOM  F04   F  F     0  -0.315  -5.0134  -0.0900  -0.9181
 JOM  C05   C  CR6   0  -0.208  -2.8469   0.0179  -0.0115
 JOM  C06   C  CR16  0  -0.267  -1.8341  -0.6135  -0.7203
 JOM  C07   C  CR16  0  -0.301  -0.5785  -0.0365  -0.8167
 JOM  C08   C  CR6   0   0.352  -0.3155   1.1713  -0.1742
 JOM  N09   N  NH1   0  -0.743   0.9351   1.7811  -0.2352
 JOM  N11   N  N     0  -0.242   3.2430   1.7778  -0.4112
 JOM  S14   S  S1    0  -0.322   5.1985  -1.4900   0.4643
 JOM  S15   S  S2    0   0.195   2.3419  -0.5134   0.2923
 JOM  C16   C  CR16  0  -0.301  -1.3387   1.8130   0.5233
 JOM  H121  H  HNR5  0   0.445   5.2141   1.3181  -0.3450
 JOM  H171  H  HCR6  0   0.281  -3.3676   1.7629   1.1485
 JOM  H061  H  HCR6  0   0.281  -2.0084  -1.5525  -1.2278
 JOM  H071  H  HCR6  0   0.296   0.1709  -0.5225  -1.4270
 JOM  H091  H  HNH1  0   0.428   0.9675   2.7869  -0.1429
 JOM  H161  H  HCR6  0   0.286  -1.1443   2.7549   1.0195
 JOM  C02   C  CT    0   1.052  -4.2165  -0.5758   0.0478

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
 JOM  S14  C13   double    1.654  0.020  1.654
 JOM  S15  C13   single    1.749  0.020  1.749
 JOM  S15  C10   single    1.752  0.020  1.752
 JOM  C13  N12   single    1.330  0.020  1.330
 JOM  N12  N11   single    1.349  0.020  1.349
 JOM  C10  N09   single    1.354  0.020  1.354
 JOM  C10  N11   double    1.287  0.020  1.287
 JOM  C07  C06   aromatic  1.385  0.020  1.385
 JOM  C07  C08   aromatic  1.393  0.020  1.393
 JOM  N09  C08   single    1.393  0.020  1.393
 JOM  C06  C05   aromatic  1.388  0.020  1.388
 JOM  C08  C16   aromatic  1.395  0.020  1.395
 JOM  F03  C02   single    1.338  0.020  1.338
 JOM  C05  C02   single    1.494  0.020  1.494
 JOM  C05  C17   aromatic  1.392  0.020  1.392
 JOM  C16  C17   aromatic  1.381  0.020  1.381
 JOM  C02  F04   single    1.343  0.020  1.343
 JOM  C02  F01   single    1.339  0.020  1.339
 JOM  N12  H121  single    0.860  0.020  1.020
 JOM  C17  H171  single    0.930  0.020  1.080
 JOM  C06  H061  single    0.930  0.020  1.080
 JOM  C07  H071  single    0.930  0.020  1.080
 JOM  N09  H091  single    0.860  0.020  1.020
 JOM  C16  H161  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
 JOM  S15   C10  N11  113.93  3.000
 JOM  N11   C10  N09  122.43  3.000
 JOM  S15   C10  N09  123.51  3.000
 JOM  H121  N12  N11  117.50  3.000
 JOM  H121  N12  C13  122.15  3.000
 JOM  N11   N12  C13  120.33  3.000
 JOM  S15   C13  S14  125.39  3.000
 JOM  S15   C13  N12  106.52  3.000
 JOM  S14   C13  N12  128.09  3.000
 JOM  H171  C17  C16  118.63  3.000
 JOM  H171  C17  C05  121.08  3.000
 JOM  C16   C17  C05  120.28  3.000
 JOM  C06   C05  C02  120.56  3.000
 JOM  C02   C05  C17  119.91  3.000
 JOM  C06   C05  C17  119.47  3.000
 JOM  H061  C06  C07  118.37  3.000
 JOM  H061  C06  C05  121.13  3.000
 JOM  C07   C06  C05  120.49  3.000
 JOM  H071  C07  C08  121.26  3.000
 JOM  H071  C07  C06  118.69  3.000
 JOM  C08   C07  C06  120.01  3.000
 JOM  C16   C08  N09  118.64  3.000
 JOM  C16   C08  C07  119.40  3.000
 JOM  N09   C08  C07  121.93  3.000
 JOM  H091  N09  C08  117.42  3.000
 JOM  H091  N09  C10  115.16  3.000
 JOM  C08   N09  C10  126.48  3.000
 JOM  N12   N11  C10  109.93  3.000
 JOM  C13   S15  C10   89.28  3.000
 JOM  H161  C16  C08  119.86  3.000
 JOM  H161  C16  C17  119.84  3.000
 JOM  C08   C16  C17  120.30  3.000
 JOM  C05   C02  F04  111.82  3.000
 JOM  F04   C02  F03  106.62  3.000
 JOM  C05   C02  F03  112.33  3.000
 JOM  F04   C02  F01  106.43  3.000
 JOM  C05   C02  F01  112.14  3.000
 JOM  F03   C02  F01  107.12  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
 JOM  CONST_01  C07   C06  C05  C17     0.00   0.0  0
 JOM  CONST_02  C07   C08  C16  C17     0.00   0.0  0
 JOM  CONST_03  C08   C07  C06  C05     0.00   0.0  0
 JOM  CONST_04  C08   C16  C17  C05     0.00   0.0  0
 JOM  CONST_05  C16   C08  C07  C06     0.00   0.0  0
 JOM  CONST_06  C16   C17  C05  C06     0.00   0.0  0
 JOM  CONST_07  S15   C10  N11  N12     0.00   0.0  0
 JOM  CONST_08  N09   C08  C16  C17   180.00   0.0  0
 JOM  CONST_09  C07   C06  C05  C02   180.00   0.0  0
 JOM  CONST_10  C16   C17  C05  C02   180.00   0.0  0
 JOM  CONST_11  N09   C08  C07  C06   180.00   0.0  0
 JOM  CONST_14  S15   C10  N09  C08     0.00   0.0  0
 JOM  CONST_15  N11   C10  N09  C08   180.00   0.0  0
 JOM  CONST_16  N09   C10  N11  N12   180.00   0.0  0
 JOM  CONST_17  H061  C06  C05  C17   180.00   0.0  0
 JOM  CONST_18  H071  C07  C06  C05   180.00   0.0  0
 JOM  CONST_19  H161  C16  C17  C05   180.00   0.0  0
 JOM  CONST_20  H171  C17  C05  C06   180.00   0.0  0
 JOM  Var_01    F03   C02  C05  C17  -156.08  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
 JOM  plan-1  C17   0.020
 JOM  plan-1  C05   0.020
 JOM  plan-1  C06   0.020
 JOM  plan-1  C07   0.020
 JOM  plan-1  C08   0.020
 JOM  plan-1  N09   0.020
 JOM  plan-1  C16   0.020
 JOM  plan-1  H171  0.020
 JOM  plan-1  H061  0.020
 JOM  plan-1  H071  0.020
 JOM  plan-1  H161  0.020
 JOM  plan-1  C02   0.020
 JOM  plan-2  C10   0.020
 JOM  plan-2  N12   0.020
 JOM  plan-2  C13   0.020
 JOM  plan-2  C08   0.020
 JOM  plan-2  N09   0.020
 JOM  plan-2  N11   0.020
 JOM  plan-2  S14   0.020
 JOM  plan-2  S15   0.020
 JOM  plan-2  H121  0.020
 JOM  plan-2  H091  0.020

