# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 14:34:49 2022
#   Inital geometry file: a 76 line input string
#   Ligand name: N-(2-chlorophenyl)-N'-[(furan-2-yl)methyl]thiourea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccccc1NC(=S)NCc2occc2
#
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
 UTG  UTG  N-(2-chlorophenyl)-N'-[(furan-2-yl)methyl]thiourea  ligand  28  17  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_UTG
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
 UTG  C4   C   CR16  0  -0.246  14.7341   -8.7804  35.1598
 UTG  C5   C   CR6   0   0.284  14.0553   -8.2263  34.0811
 UTG  C6   C   C     0   0.391  13.4813   -9.6074  32.1367
 UTG  N1   N   NH1   0  -0.595  12.4420  -10.0824  32.8270
 UTG  C7   C   CH2   0  -0.404  11.5210  -11.0940  32.3583
 UTG  C8   C   CR5   0   0.368  11.8068  -12.4345  32.9326
 UTG  C9   C   CR15  0  -0.373  11.0888  -13.2520  33.7404
 UTG  C10  C   CR15  0  -0.331  11.8941  -14.4128  33.9556
 UTG  C11  C   CR15  0  -0.007  13.0378  -14.2018  33.2651
 UTG  S    S   S1    0  -0.432  13.8373  -10.0383  30.5482
 UTG  N    N   NH1   0  -0.689  14.2721   -8.7201  32.7752
 UTG  C3   C   CR16  0  -0.253  14.5378   -8.2935  36.4428
 UTG  C2   C   CR16  0  -0.246  13.6505   -7.2478  36.6544
 UTG  C1   C   CR16  0  -0.226  12.9622   -6.6838  35.5902
 UTG  C    C   CR6   0  -0.052  13.1678   -7.1748  34.3104
 UTG  CL   CL  CL    0  -0.096  12.3171   -6.4771  32.9818
 UTG  O    O   O     0  -0.404  12.9952  -13.0066  32.6408
 UTG  H1   H   HCR6  0   0.280  15.4195   -9.5985  34.9795
 UTG  H2   H   HNH1  0   0.419  12.3379   -9.8167  33.7969
 UTG  H3   H   HCH2  0   0.288  10.5093  -10.8056  32.6438
 UTG  H4   H   HCH2  0   0.276  11.5637  -11.1108  31.2690
 UTG  H5   H   HCR5  0   0.262  10.1066  -13.0508  34.1377
 UTG  H6   H   HCR5  0   0.261  11.6516  -15.2811  34.5464
 UTG  H7   H   HCR5  0   0.276  13.9338  -14.7866  33.1331
 UTG  H8   H   HNH1  0   0.414  15.0508   -8.3586  32.2450
 UTG  H9   H   HCR6  0   0.271  15.0731   -8.7320  37.2738
 UTG  H10  H   HCR6  0   0.275  13.4891   -6.8634  37.6526
 UTG  H11  H   HCR6  0   0.286  12.2710   -5.8683  35.7536

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
 UTG  S    C6   double    1.684  0.020  1.684
 UTG  C6   N1   single    1.335  0.020  1.335
 UTG  C6   N    single    1.349  0.020  1.349
 UTG  O    C8   aromatic  1.351  0.020  1.351
 UTG  O    C11  aromatic  1.349  0.020  1.349
 UTG  C7   N1   single    1.446  0.020  1.446
 UTG  C7   C8   single    1.486  0.020  1.486
 UTG  N    C5   single    1.413  0.020  1.413
 UTG  C8   C9   aromatic  1.355  0.020  1.355
 UTG  CL   C    single    1.725  0.020  1.725
 UTG  C11  C10  aromatic  1.353  0.020  1.353
 UTG  C9   C10  aromatic  1.429  0.020  1.429
 UTG  C5   C    aromatic  1.395  0.020  1.395
 UTG  C5   C4   aromatic  1.390  0.020  1.390
 UTG  C    C1   aromatic  1.386  0.020  1.386
 UTG  C4   C3   aromatic  1.386  0.020  1.386
 UTG  C1   C2   aromatic  1.387  0.020  1.387
 UTG  C3   C2   aromatic  1.388  0.020  1.388
 UTG  C4   H1   single    0.930  0.020  1.080
 UTG  N1   H2   single    0.860  0.020  1.020
 UTG  C7   H3   single    0.970  0.020  1.090
 UTG  C7   H4   single    0.970  0.020  1.090
 UTG  C9   H5   single    0.930  0.020  1.080
 UTG  C10  H6   single    0.930  0.020  1.080
 UTG  C11  H7   single    0.930  0.020  1.080
 UTG  N    H8   single    0.860  0.020  1.020
 UTG  C3   H9   single    0.930  0.020  1.080
 UTG  C2   H10  single    0.930  0.020  1.080
 UTG  C1   H11  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
 UTG  H1   C4   C3   120.62  3.000
 UTG  H1   C4   C5   118.78  3.000
 UTG  C3   C4   C5   120.60  3.000
 UTG  C    C5   N    120.87  3.000
 UTG  C    C5   C4   118.93  3.000
 UTG  N    C5   C4   120.20  3.000
 UTG  N    C6   S    119.39  3.000
 UTG  N    C6   N1   116.46  3.000
 UTG  S    C6   N1   124.15  3.000
 UTG  H2   N1   C7   115.41  3.000
 UTG  H2   N1   C6   118.87  3.000
 UTG  C7   N1   C6   125.25  3.000
 UTG  H4   C7   H3   107.58  3.000
 UTG  H4   C7   C8   111.39  3.000
 UTG  H3   C7   C8   108.42  3.000
 UTG  H4   C7   N1   108.04  3.000
 UTG  H3   C7   N1   108.73  3.000
 UTG  C8   C7   N1   112.54  3.000
 UTG  O    C8   C9   109.84  3.000
 UTG  C9   C8   C7   132.27  3.000
 UTG  O    C8   C7   117.89  3.000
 UTG  H5   C9   C10  127.54  3.000
 UTG  H5   C9   C8   126.13  3.000
 UTG  C10  C9   C8   106.33  3.000
 UTG  H6   C10  C11  126.56  3.000
 UTG  H6   C10  C9   127.60  3.000
 UTG  C11  C10  C9   105.84  3.000
 UTG  H7   C11  O    116.75  3.000
 UTG  H7   C11  C10  132.90  3.000
 UTG  O    C11  C10  110.35  3.000
 UTG  H8   N    C6   116.06  3.000
 UTG  H8   N    C5   118.61  3.000
 UTG  C6   N    C5   125.26  3.000
 UTG  H9   C3   C2   120.33  3.000
 UTG  H9   C3   C4   119.91  3.000
 UTG  C2   C3   C4   119.76  3.000
 UTG  H10  C2   C1   119.30  3.000
 UTG  H10  C2   C3   120.26  3.000
 UTG  C1   C2   C3   120.44  3.000
 UTG  H11  C1   C    120.09  3.000
 UTG  H11  C1   C2   120.52  3.000
 UTG  C    C1   C2   119.39  3.000
 UTG  CL   C    C1   119.65  3.000
 UTG  C1   C    C5   120.88  3.000
 UTG  CL   C    C5   119.47  3.000
 UTG  C11  O    C8   107.64  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
 UTG  CONST_01  C1   C    C5   C4     0.00   0.0  0
 UTG  CONST_02  C1   C2   C3   C4     0.00   0.0  0
 UTG  CONST_03  C2   C1   C    C5     0.00   0.0  0
 UTG  CONST_04  C2   C3   C4   C5     0.00   0.0  0
 UTG  CONST_05  C10  C11  O    C8     0.00   0.0  0
 UTG  CONST_06  C11  C10  C9   C8     0.00   0.0  0
 UTG  CONST_07  C11  O    C8   C9     0.00   0.0  0
 UTG  CONST_08  O    C11  C10  C9     0.00   0.0  0
 UTG  CONST_09  O    C8   C9   C10    0.00   0.0  0
 UTG  CONST_10  C    C5   C4   C3     0.00   0.0  0
 UTG  CONST_11  C    C1   C2   C3     0.00   0.0  0
 UTG  CONST_12  CL   C    C5   C4   180.00   0.0  0
 UTG  CONST_13  C11  O    C8   C7   180.00   0.0  0
 UTG  CONST_14  C10  C9   C8   C7   180.00   0.0  0
 UTG  CONST_15  C1   C    C5   N    180.00   0.0  0
 UTG  CONST_16  C3   C4   C5   N    180.00   0.0  0
 UTG  CONST_17  CL   C    C1   C2   180.00   0.0  0
 UTG  CONST_18  H10  C2   C3   C4   180.00   0.0  0
 UTG  CONST_19  H11  C1   C    C5   180.00   0.0  0
 UTG  CONST_20  H9   C3   C4   C5   180.00   0.0  0
 UTG  CONST_21  H7   C11  O    C8   180.00   0.0  0
 UTG  CONST_22  H6   C10  C9   C8   180.00   0.0  0
 UTG  CONST_23  H5   C9   C10  C11  180.00   0.0  0
 UTG  CONST_24  H1   C4   C3   C2   180.00   0.0  0
 UTG  CONST_28  S    C6   N    C5   180.00   0.0  0
 UTG  CONST_29  N1   C6   N    C5     0.00   0.0  0
 UTG  CONST_30  S    C6   N1   C7     0.00   0.0  0
 UTG  CONST_31  N    C6   N1   C7   180.00   0.0  0
 UTG  CONST_32  H2   N1   C6   S    180.00   0.0  0
 UTG  Var_01    O    C8   C7   N1   -62.78  30.0  2
 UTG  Var_02    C8   C7   N1   C6   101.46  30.0  1

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
 UTG  plan-1  C7   0.020
 UTG  plan-1  C8   0.020
 UTG  plan-1  C9   0.020
 UTG  plan-1  C10  0.020
 UTG  plan-1  C11  0.020
 UTG  plan-1  O    0.020
 UTG  plan-1  H5   0.020
 UTG  plan-1  H6   0.020
 UTG  plan-1  H7   0.020
 UTG  plan-2  C4   0.020
 UTG  plan-2  C5   0.020
 UTG  plan-2  N    0.020
 UTG  plan-2  C3   0.020
 UTG  plan-2  C2   0.020
 UTG  plan-2  C1   0.020
 UTG  plan-2  C    0.020
 UTG  plan-2  CL   0.020
 UTG  plan-2  H1   0.020
 UTG  plan-2  H9   0.020
 UTG  plan-2  H10  0.020
 UTG  plan-2  H11  0.020
 UTG  plan-3  C5   0.020
 UTG  plan-3  C6   0.020
 UTG  plan-3  N1   0.020
 UTG  plan-3  C7   0.020
 UTG  plan-3  S    0.020
 UTG  plan-3  N    0.020
 UTG  plan-3  H2   0.020
 UTG  plan-3  H8   0.020

