# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 17:00:14 2020
#   Inital geometry file: a 72 line input string
#   Ligand name: 1-(1,2,3-thiadiazol-5-yl)-3-[3-(trifluoromethoxy)phenyl]urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)(F)Oc1cccc(NC(=O)Nc2snnc2)c1
#
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
 FDZ  FDZ  1-(1,2,3-thiadiazol-5-yl)-3-[3-(trifluoromethoxy)phenyl]urea  ligand  27  20  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_FDZ
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
 FDZ  C01  C  CR16  0  -0.235   2.5849  -2.6731   0.3231
 FDZ  C02  C  CR16  0  -0.349   1.2103  -2.7058   0.2067
 FDZ  C03  C  CR6   0   0.393   0.4902  -1.5139   0.0907
 FDZ  C04  C  CR16  0  -0.405   1.1749  -0.3025   0.0681
 FDZ  C05  C  CR6   0   0.375   2.5576  -0.3058   0.1838
 FDZ  C06  C  CR16  0  -0.354   3.2877  -1.4742   0.3173
 FDZ  O07  O  O2    0  -0.510   3.1077   0.9638   0.1780
 FDZ  C08  C  CT    0   1.080   4.3850   1.1959  -0.1413
 FDZ  F09  F  F     0  -0.301   4.7482   0.6102  -1.2815
 FDZ  F10  F  F     0  -0.274   4.5254   2.5049  -0.2802
 FDZ  F11  F  F     0  -0.302   5.2395   0.7937   0.8026
 FDZ  N12  N  NH1   0  -0.797  -0.8962  -1.6321  -0.0072
 FDZ  C13  C  C     0   0.788  -1.8204  -0.6443  -0.0871
 FDZ  O14  O  O     0  -0.487  -1.5871   0.5510  -0.1255
 FDZ  N15  N  NH1   0  -0.739  -3.1175  -1.1012  -0.1238
 FDZ  C16  C  CR5   0   0.054  -4.1750  -0.2485  -0.2268
 FDZ  C17  C  CR15  0  -0.103  -5.5046  -0.5897  -0.2774
 FDZ  N18  N  N     0  -0.211  -6.3303   0.4723  -0.3841
 FDZ  N19  N  N     0  -0.361  -5.7516   1.6010  -0.4144
 FDZ  S20  S  S2    0   0.428  -4.0743   1.4528  -0.3199
 FDZ  H1   H  HCR6  0   0.276   3.1314  -3.6004   0.4283
 FDZ  H2   H  HCR6  0   0.280   0.6897  -3.6553   0.2186
 FDZ  H3   H  HCR6  0   0.306   0.6582   0.6383  -0.0336
 FDZ  H4   H  HCR6  0   0.286   4.3605  -1.4942   0.4358
 FDZ  H5   H  HNH1  0   0.427  -1.2377  -2.5819   0.0081
 FDZ  H6   H  HCR5  0   0.296  -5.9010  -1.5935  -0.2493
 FDZ  H10  H  HNH1  0   0.439  -3.3205  -2.0913  -0.1124

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
 FDZ  C01  C02  aromatic  1.380  0.020  1.380
 FDZ  C01  C06  aromatic  1.390  0.020  1.390
 FDZ  C02  C03  aromatic  1.397  0.020  1.397
 FDZ  C03  C04  aromatic  1.392  0.020  1.392
 FDZ  C03  N12  single    1.395  0.020  1.395
 FDZ  C04  C05  aromatic  1.388  0.020  1.388
 FDZ  C05  C06  aromatic  1.384  0.020  1.384
 FDZ  C05  O07  single    1.384  0.020  1.384
 FDZ  O07  C08  single    1.337  0.020  1.337
 FDZ  C08  F09  single    1.332  0.020  1.332
 FDZ  C08  F10  single    1.324  0.020  1.324
 FDZ  C08  F11  single    1.335  0.020  1.335
 FDZ  N12  C13  single    1.355  0.020  1.355
 FDZ  C13  O14  double    1.218  0.020  1.218
 FDZ  C13  N15  single    1.376  0.020  1.376
 FDZ  N15  C16  single    1.362  0.020  1.362
 FDZ  C16  C17  aromatic  1.374  0.020  1.374
 FDZ  C16  S20  aromatic  1.707  0.020  1.707
 FDZ  C17  N18  aromatic  1.349  0.020  1.349
 FDZ  N18  N19  aromatic  1.269  0.020  1.269
 FDZ  N19  S20  aromatic  1.686  0.020  1.686
 FDZ  C01  H1   single    0.930  0.020  1.080
 FDZ  C02  H2   single    0.930  0.020  1.080
 FDZ  C04  H3   single    0.930  0.020  1.080
 FDZ  C06  H4   single    0.930  0.020  1.080
 FDZ  N12  H5   single    0.860  0.020  1.020
 FDZ  C17  H6   single    0.930  0.020  1.080
 FDZ  N15  H10  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
 FDZ  H1   C01  C06  118.99  3.000
 FDZ  H1   C01  C02  119.42  3.000
 FDZ  C06  C01  C02  121.59  3.000
 FDZ  H2   C02  C03  120.07  3.000
 FDZ  H2   C02  C01  119.92  3.000
 FDZ  C03  C02  C01  120.01  3.000
 FDZ  N12  C03  C04  124.17  3.000
 FDZ  N12  C03  C02  116.47  3.000
 FDZ  C04  C03  C02  119.36  3.000
 FDZ  H3   C04  C05  119.18  3.000
 FDZ  H3   C04  C03  121.69  3.000
 FDZ  C05  C04  C03  119.13  3.000
 FDZ  O07  C05  C06  124.42  3.000
 FDZ  O07  C05  C04  113.18  3.000
 FDZ  C06  C05  C04  122.39  3.000
 FDZ  H4   C06  C05  123.39  3.000
 FDZ  H4   C06  C01  119.09  3.000
 FDZ  C05  C06  C01  117.51  3.000
 FDZ  C08  O07  C05  122.69  3.000
 FDZ  F11  C08  F10  107.71  3.000
 FDZ  F11  C08  F09  107.34  3.000
 FDZ  F10  C08  F09  108.42  3.000
 FDZ  F11  C08  O07  112.98  3.000
 FDZ  F10  C08  O07  107.34  3.000
 FDZ  F09  C08  O07  112.86  3.000
 FDZ  H5   N12  C13  117.13  3.000
 FDZ  H5   N12  C03  114.52  3.000
 FDZ  C13  N12  C03  128.33  3.000
 FDZ  N15  C13  O14  120.36  3.000
 FDZ  N15  C13  N12  113.74  3.000
 FDZ  O14  C13  N12  125.90  3.000
 FDZ  H10  N15  C16  117.26  3.000
 FDZ  H10  N15  C13  120.96  3.000
 FDZ  C16  N15  C13  121.74  3.000
 FDZ  S20  C16  C17  107.62  3.000
 FDZ  S20  C16  N15  125.61  3.000
 FDZ  C17  C16  N15  126.77  3.000
 FDZ  H6   C17  N18  120.61  3.000
 FDZ  H6   C17  C16  125.83  3.000
 FDZ  N18  C17  C16  113.56  3.000
 FDZ  N19  N18  C17  115.02  3.000
 FDZ  S20  N19  N18  111.97  3.000
 FDZ  N19  S20  C16   91.84  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
 FDZ  CONST_01  C04  C03  C02  C01    0.00   0.0  0
 FDZ  CONST_02  C04  C05  C06  C01    0.00   0.0  0
 FDZ  CONST_03  C05  C06  C01  C02    0.00   0.0  0
 FDZ  CONST_04  C05  C04  C03  C02    0.00   0.0  0
 FDZ  CONST_05  C06  C01  C02  C03    0.00   0.0  0
 FDZ  CONST_06  C06  C05  C04  C03    0.00   0.0  0
 FDZ  CONST_07  N19  N18  C17  C16    0.00   0.0  0
 FDZ  CONST_08  N18  N19  S20  C16    0.00   0.0  0
 FDZ  CONST_09  N19  S20  C16  C17    0.00   0.0  0
 FDZ  CONST_10  S20  N19  N18  C17    0.00   0.0  0
 FDZ  CONST_11  S20  C16  C17  N18    0.00   0.0  0
 FDZ  CONST_12  N12  C03  C02  C01  180.00   0.0  0
 FDZ  CONST_13  O07  C05  C06  C01  180.00   0.0  0
 FDZ  CONST_14  O07  C05  C04  C03  180.00   0.0  0
 FDZ  CONST_15  N12  C03  C04  C05  180.00   0.0  0
 FDZ  CONST_16  N18  C17  C16  N15  180.00   0.0  0
 FDZ  CONST_17  N19  S20  C16  N15  180.00   0.0  0
 FDZ  CONST_18  H4   C06  C01  C02  180.00   0.0  0
 FDZ  CONST_19  H3   C04  C03  C02  180.00   0.0  0
 FDZ  CONST_20  H1   C01  C02  C03  180.00   0.0  0
 FDZ  CONST_21  H2   C02  C03  C04  180.00   0.0  0
 FDZ  CONST_22  H6   C17  N18  N19  180.00   0.0  0
 FDZ  CONST_23  C13  N12  C03  C02  180.00   0.0  0
 FDZ  CONST_24  C13  N12  C03  C04    0.00   0.0  0
 FDZ  CONST_25  C17  C16  N15  C13  180.00   0.0  0
 FDZ  CONST_26  S20  C16  N15  C13    0.00   0.0  0
 FDZ  CONST_27  H5   N12  C03  C02    0.00   0.0  0
 FDZ  CONST_28  H10  N15  C16  C17    0.00   0.0  0
 FDZ  CONST_29  O14  C13  N12  C03    0.00   0.0  0
 FDZ  CONST_30  C16  N15  C13  O14    0.00   0.0  0
 FDZ  CONST_31  N15  C13  N12  C03  180.00   0.0  0
 FDZ  CONST_32  C16  N15  C13  N12  180.00   0.0  0
 FDZ  Var_01    F09  C08  O07  C05   49.73  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
 FDZ  plan-1  N15  0.020
 FDZ  plan-1  C16  0.020
 FDZ  plan-1  C17  0.020
 FDZ  plan-1  N18  0.020
 FDZ  plan-1  N19  0.020
 FDZ  plan-1  S20  0.020
 FDZ  plan-1  H6   0.020
 FDZ  plan-2  C01  0.020
 FDZ  plan-2  C02  0.020
 FDZ  plan-2  C03  0.020
 FDZ  plan-2  C04  0.020
 FDZ  plan-2  C05  0.020
 FDZ  plan-2  C06  0.020
 FDZ  plan-2  O07  0.020
 FDZ  plan-2  N12  0.020
 FDZ  plan-2  H1   0.020
 FDZ  plan-2  H2   0.020
 FDZ  plan-2  H3   0.020
 FDZ  plan-2  H4   0.020
 FDZ  plan-3  C03  0.020
 FDZ  plan-3  N12  0.020
 FDZ  plan-3  C13  0.020
 FDZ  plan-3  O14  0.020
 FDZ  plan-3  N15  0.020
 FDZ  plan-3  C16  0.020
 FDZ  plan-3  H5   0.020
 FDZ  plan-3  H10  0.020

