# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 00:39:19 2022
#   Inital geometry file: a 82 line input string
#   Ligand name: 1-(furan-2-ylmethyl)-3-(2-methylphenyl)thiourea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccccc1NC(=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
 F0R  F0R  "1-(furan-2-ylmethyl)-3-(2-methylphenyl)thiourea"
  ligand  31  17  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_F0R
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
 F0R  C1   C  CH3   0  -0.719   5.8306  34.1358   3.2011
 F0R  C10  C  CR5   0   0.367  10.5165  34.4628  -1.3269
 F0R  C11  C  CR15  0  -0.378  11.6307  34.1801  -0.6108
 F0R  C12  C  CR15  0  -0.329  12.6051  33.7289  -1.5564
 F0R  C13  C  CR15  0  -0.015  12.0038  33.7751  -2.7655
 F0R  C2   C  CR6   0   0.112   6.8971  33.4111   3.9637
 F0R  C3   C  CR16  0  -0.319   6.5729  32.5562   5.0137
 F0R  C4   C  CR16  0  -0.233   7.5541  31.8827   5.7287
 F0R  C5   C  CR16  0  -0.281   8.8917  32.0574   5.4058
 F0R  C6   C  CR16  0  -0.251   9.2348  32.9010   4.3592
 F0R  C7   C  CR6   0   0.257   8.2482  33.5629   3.6416
 F0R  C8   C  C     0   0.407   8.6462  34.1308   1.2977
 F0R  C9   C  CH2   0  -0.376   9.1687  34.9839  -0.9520
 F0R  N1   N  NH1   0  -0.710   8.6359  34.4505   2.6041
 F0R  N2   N  NH1   0  -0.615   9.0258  35.1176   0.4716
 F0R  O1   O  O     0  -0.412  10.7332  34.2212  -2.6353
 F0R  S1   S  S1    0  -0.422   8.2040  32.6047   0.7473
 F0R  H1   H  HCH3  0   0.244   5.7781  33.7784   2.1711
 F0R  H2   H  HCH3  0   0.248   4.8543  33.9848   3.6587
 F0R  H3   H  HCH3  0   0.243   6.0216  35.2087   3.1600
 F0R  H4   H  HCR5  0   0.258  11.7504  34.2765   0.4561
 F0R  H5   H  HCR5  0   0.259  13.6155  33.4118  -1.3548
 F0R  H6   H  HCR5  0   0.275  12.3323  33.5339  -3.7636
 F0R  H7   H  HCR6  0   0.251   5.5309  32.4203   5.2778
 F0R  H8   H  HCR6  0   0.255   7.2718  31.2259   6.5414
 F0R  H9   H  HCR6  0   0.256   9.6634  31.5405   5.9608
 F0R  H10  H  HCR6  0   0.260  10.2733  33.0471   4.0896
 F0R  H11  H  HCH2  0   0.284   9.0052  35.9696  -1.3938
 F0R  H12  H  HCH2  0   0.269   8.3852  34.3280  -1.3354
 F0R  H13  H  HNH1  0   0.407   8.9536  35.3683   2.8866
 F0R  H14  H  HNH1  0   0.410   9.2947  36.0065   0.8672

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
 F0R  C13  O1   aromatic  1.353  0.020  1.353
 F0R  C13  C12  aromatic  1.351  0.020  1.351
 F0R  O1   C10  aromatic  1.348  0.020  1.348
 F0R  C12  C11  aromatic  1.431  0.020  1.431
 F0R  C10  C11  aromatic  1.354  0.020  1.354
 F0R  C10  C9   single    1.493  0.020  1.493
 F0R  C9   N2   single    1.437  0.020  1.437
 F0R  N2   C8   single    1.342  0.020  1.342
 F0R  S1   C8   double    1.682  0.020  1.682
 F0R  C8   N1   single    1.345  0.020  1.345
 F0R  N1   C7   single    1.419  0.020  1.419
 F0R  C1   C2   single    1.498  0.020  1.498
 F0R  C7   C2   aromatic  1.397  0.020  1.397
 F0R  C7   C6   aromatic  1.388  0.020  1.388
 F0R  C2   C3   aromatic  1.392  0.020  1.392
 F0R  C6   C5   aromatic  1.387  0.020  1.387
 F0R  C3   C4   aromatic  1.388  0.020  1.388
 F0R  C5   C4   aromatic  1.387  0.020  1.387
 F0R  C1   H1   single    0.970  0.020  1.090
 F0R  C1   H2   single    0.970  0.020  1.090
 F0R  C1   H3   single    0.970  0.020  1.090
 F0R  C11  H4   single    0.930  0.020  1.080
 F0R  C12  H5   single    0.930  0.020  1.080
 F0R  C13  H6   single    0.930  0.020  1.080
 F0R  C3   H7   single    0.930  0.020  1.080
 F0R  C4   H8   single    0.930  0.020  1.080
 F0R  C5   H9   single    0.930  0.020  1.080
 F0R  C6   H10  single    0.930  0.020  1.080
 F0R  C9   H11  single    0.970  0.020  1.090
 F0R  C9   H12  single    0.970  0.020  1.090
 F0R  N1   H13  single    0.860  0.020  1.020
 F0R  N2   H14  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
 F0R  H3   C1   H2   108.01  3.000
 F0R  H3   C1   H1   107.16  3.000
 F0R  H2   C1   H1   107.95  3.000
 F0R  H3   C1   C2   111.75  3.000
 F0R  H2   C1   C2   110.94  3.000
 F0R  H1   C1   C2   110.87  3.000
 F0R  O1   C10  C9   116.84  3.000
 F0R  C9   C10  C11  133.06  3.000
 F0R  O1   C10  C11  110.10  3.000
 F0R  H4   C11  C12  127.35  3.000
 F0R  H4   C11  C10  126.59  3.000
 F0R  C12  C11  C10  106.06  3.000
 F0R  H5   C12  C13  126.48  3.000
 F0R  H5   C12  C11  127.41  3.000
 F0R  C13  C12  C11  106.11  3.000
 F0R  H6   C13  O1   116.68  3.000
 F0R  H6   C13  C12  133.25  3.000
 F0R  O1   C13  C12  110.07  3.000
 F0R  C7   C2   C3   117.76  3.000
 F0R  C3   C2   C1   121.01  3.000
 F0R  C7   C2   C1   121.23  3.000
 F0R  H7   C3   C4   119.55  3.000
 F0R  H7   C3   C2   119.00  3.000
 F0R  C4   C3   C2   121.44  3.000
 F0R  H8   C4   C5   120.18  3.000
 F0R  H8   C4   C3   119.78  3.000
 F0R  C5   C4   C3   120.03  3.000
 F0R  H9   C5   C6   120.07  3.000
 F0R  H9   C5   C4   120.55  3.000
 F0R  C6   C5   C4   119.39  3.000
 F0R  H10  C6   C7   119.25  3.000
 F0R  H10  C6   C5   120.47  3.000
 F0R  C7   C6   C5   120.28  3.000
 F0R  N1   C7   C6   118.81  3.000
 F0R  C6   C7   C2   121.09  3.000
 F0R  N1   C7   C2   120.04  3.000
 F0R  S1   C8   N2   122.71  3.000
 F0R  S1   C8   N1   122.12  3.000
 F0R  N2   C8   N1   115.18  3.000
 F0R  H12  C9   H11  107.02  3.000
 F0R  H12  C9   N2   109.43  3.000
 F0R  H11  C9   N2   107.56  3.000
 F0R  H12  C9   C10  110.50  3.000
 F0R  H11  C9   C10  110.39  3.000
 F0R  N2   C9   C10  111.78  3.000
 F0R  H13  N1   C8   118.98  3.000
 F0R  H13  N1   C7   116.68  3.000
 F0R  C8   N1   C7   124.30  3.000
 F0R  H14  N2   C9   116.34  3.000
 F0R  H14  N2   C8   118.80  3.000
 F0R  C9   N2   C8   124.73  3.000
 F0R  C13  O1   C10  107.67  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
 F0R  CONST_01  C12  C13  O1   C10     0.00   0.0  0
 F0R  CONST_02  C13  C12  C11  C10     0.00   0.0  0
 F0R  CONST_03  O1   C13  C12  C11     0.00   0.0  0
 F0R  CONST_04  C13  O1   C10  C11     0.00   0.0  0
 F0R  CONST_05  O1   C10  C11  C12     0.00   0.0  0
 F0R  CONST_06  C5   C6   C7   C2      0.00   0.0  0
 F0R  CONST_07  C5   C4   C3   C2      0.00   0.0  0
 F0R  CONST_08  C6   C7   C2   C3      0.00   0.0  0
 F0R  CONST_09  C6   C5   C4   C3      0.00   0.0  0
 F0R  CONST_10  C7   C2   C3   C4      0.00   0.0  0
 F0R  CONST_11  C7   C6   C5   C4      0.00   0.0  0
 F0R  CONST_12  C6   C7   C2   C1    180.00   0.0  0
 F0R  CONST_13  C4   C3   C2   C1    180.00   0.0  0
 F0R  CONST_14  C9   C10  C11  C12   180.00   0.0  0
 F0R  CONST_15  C9   C10  O1   C13   180.00   0.0  0
 F0R  CONST_16  N1   C7   C2   C3    180.00   0.0  0
 F0R  CONST_17  N1   C7   C6   C5    180.00   0.0  0
 F0R  CONST_18  H6   C13  O1   C10   180.00   0.0  0
 F0R  CONST_19  H5   C12  C11  C10   180.00   0.0  0
 F0R  CONST_20  H6   C13  C12  C11   180.00   0.0  0
 F0R  CONST_21  H4   C11  C12  C13   180.00   0.0  0
 F0R  CONST_22  H10  C6   C7   C2    180.00   0.0  0
 F0R  CONST_23  H8   C4   C3   C2    180.00   0.0  0
 F0R  CONST_24  H9   C5   C4   C3    180.00   0.0  0
 F0R  CONST_25  H10  C6   C5   C4    180.00   0.0  0
 F0R  CONST_26  H7   C3   C4   C5    180.00   0.0  0
 F0R  CONST_27  H8   C4   C5   C6    180.00   0.0  0
 F0R  CONST_28  H7   C3   C2   C7    180.00   0.0  0
 F0R  CONST_29  H9   C5   C6   C7    180.00   0.0  0
 F0R  CONST_30  H5   C12  C13  O1    180.00   0.0  0
 F0R  CONST_31  H4   C11  C10  O1    180.00   0.0  0
 F0R  CONST_36  N2   C8   N1   C7    180.00   0.0  0
 F0R  CONST_37  S1   C8   N1   C7      0.00   0.0  0
 F0R  CONST_38  S1   C8   N2   C9      0.00   0.0  0
 F0R  CONST_39  N1   C8   N2   C9    180.00   0.0  0
 F0R  CONST_40  H14  N2   C8   N1      0.00   0.0  0
 F0R  CONST_41  H13  N1   C8   N2      0.00   0.0  0
 F0R  CONST_42  H14  N2   C8   S1    180.00   0.0  0
 F0R  CONST_43  H13  N1   C8   S1    180.00   0.0  0
 F0R  Var_01    N2   C9   C10  C11    -4.88  30.0  2
 F0R  Var_02    O1   C10  C9   N2    176.12  30.0  1
 F0R  Var_03    H11  C9   C10  C11   114.80  30.0  2
 F0R  Var_04    H12  C9   C10  C11  -127.00  30.0  2
 F0R  Var_05    H1   C1   C2   C3   -113.23  30.0  2
 F0R  Var_06    H2   C1   C2   C3      6.70  30.0  2
 F0R  Var_07    H3   C1   C2   C3    127.30  30.0  2
 F0R  Var_08    H1   C1   C2   C7     66.38  30.0  2
 F0R  Var_09    H2   C1   C2   C7   -173.69  30.0  2
 F0R  Var_10    H3   C1   C2   C7    -53.09  30.0  2
 F0R  Var_11    H11  C9   C10  O1    -64.20  30.0  2
 F0R  Var_12    H12  C9   C10  O1     53.99  30.0  2
 F0R  Var_13    C8   N2   C9   C10   -85.65  30.0  3
 F0R  Var_14    H14  N2   C9   C10    90.05  30.0  3
 F0R  Var_15    H11  C9   N2   C8    153.02  30.0  2
 F0R  Var_16    H12  C9   N2   C8     37.09  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
 F0R  plan-1  C10  0.020
 F0R  plan-1  C11  0.020
 F0R  plan-1  C12  0.020
 F0R  plan-1  C13  0.020
 F0R  plan-1  C9   0.020
 F0R  plan-1  O1   0.020
 F0R  plan-1  H4   0.020
 F0R  plan-1  H5   0.020
 F0R  plan-1  H6   0.020
 F0R  plan-2  C1   0.020
 F0R  plan-2  C2   0.020
 F0R  plan-2  C3   0.020
 F0R  plan-2  C4   0.020
 F0R  plan-2  C5   0.020
 F0R  plan-2  C6   0.020
 F0R  plan-2  C7   0.020
 F0R  plan-2  N1   0.020
 F0R  plan-2  H7   0.020
 F0R  plan-2  H8   0.020
 F0R  plan-2  H9   0.020
 F0R  plan-2  H10  0.020
 F0R  plan-3  C7   0.020
 F0R  plan-3  C8   0.020
 F0R  plan-3  C9   0.020
 F0R  plan-3  N1   0.020
 F0R  plan-3  N2   0.020
 F0R  plan-3  S1   0.020
 F0R  plan-3  H13  0.020
 F0R  plan-3  H14  0.020

