# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 08:01:43 2020
#   Inital geometry file: a 98 line input string
#   Ligand name: 1-(5-chloropyridin-2-yl)-3-[2-(4-ethoxy-3-fluoropyridin-2-yl)ethyl]thiourea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOc1ccnc(CCNC(=S)Nc2ccc(Cl)cn2)c1F
#
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
 FTC  FTC  1-(5-chloropyridin-2-yl)-3-[2-(4-ethoxy-3-fluoropyridin-2-yl)ethyl]thiourea  ligand  39  23  .  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_FTC
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
 FTC  C1    C   CR6   0   0.513  -0.5700  -0.3629  -3.9099
 FTC  N2    N   N     0  -0.398  -0.0874   0.7858  -4.3506
 FTC  C3    C   CR16  0  -0.035   0.2593   0.8855  -5.6234
 FTC  C4    C   CR6   0  -0.124   0.1040  -0.1590  -6.5214
 FTC  C5    C   CR16  0  -0.091  -0.4277  -1.3584  -6.0749
 FTC  C6    C   CR16  0  -0.378  -0.7621  -1.4671  -4.7392
 FTC  CL7   CL  CL    0  -0.116   0.5590   0.0468  -8.1732
 FTC  N8    N   NH1   0  -0.724  -0.9677  -0.4492  -2.5768
 FTC  C9    C   C     0   0.407  -0.3034   0.0271  -1.4841
 FTC  S9    S   S1    0  -0.392   1.2800   0.5603  -1.5097
 FTC  N10   N   NH1   0  -0.619  -1.0221  -0.0159  -0.3609
 FTC  C11   C   CH2   0  -0.223  -0.5166   0.3670   0.9388
 FTC  C12   C   CH2   0  -0.558  -1.5949   0.1435   1.9962
 FTC  C13   C   CR6   0   0.063  -1.1195   0.6004   3.3442
 FTC  N14   N   N     0  -0.419  -1.4454   1.8342   3.7346
 FTC  C15   C   CR16  0  -0.084  -1.0126   2.2556   4.9114
 FTC  C16   C   CR16  0  -0.438  -0.2368   1.4993   5.7777
 FTC  C17   C   CR6   0   0.350   0.1186   0.2117   5.3905
 FTC  C18   C   CR6   0   0.391  -0.3461  -0.2137   4.1447
 FTC  O17   O   O2    0  -0.453   0.8532  -0.6471   6.0885
 FTC  CA    C   CH2   0  -0.197   1.3268  -0.2513   7.3774
 FTC  CB    C   CH3   0  -0.683   2.0995  -1.4056   7.9650
 FTC  F18   F   F     0  -0.303  -0.0194  -1.4469   3.7316
 FTC  H3    H   HCR6  0   0.285   0.6607   1.8375  -5.9518
 FTC  H5    H   HCR6  0   0.298  -0.5656  -2.1943  -6.7468
 FTC  H6    H   HCR6  0   0.293  -1.1585  -2.3936  -4.3464
 FTC  HN8   H   HNH1  0   0.418  -1.7596  -1.0518  -2.4026
 FTC  H10   H   HNH1  0   0.410  -1.9986  -0.2680  -0.4210
 FTC  H111  H   HCH2  0   0.250  -0.2152   1.4172   0.9271
 FTC  H112  H   HCH2  0   0.249   0.3758  -0.2171   1.1721
 FTC  H121  H   HCH2  0   0.271  -1.8808  -0.9101   2.0173
 FTC  H122  H   HCH2  0   0.273  -2.4855   0.7203   1.7394
 FTC  H15   H   HCR6  0   0.269  -1.2961   3.2613   5.1993
 FTC  H16   H   HCR6  0   0.301   0.0723   1.9221   6.7230
 FTC  HA1   H   HCH2  0   0.237   0.4793   0.0118   8.0169
 FTC  HA2   H   HCH2  0   0.237   1.9645   0.6324   7.2815
 FTC  HB1   H   HCH3  0   0.243   2.4606  -1.1255   8.9538
 FTC  HB2   H   HCH3  0   0.239   1.4737  -2.2910   8.0744
 FTC  HB3   H   HCH3  0   0.239   2.9648  -1.6617   7.3538

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
 FTC  C1   N2    aromatic  1.322  0.020  1.322
 FTC  C1   C6    aromatic  1.394  0.020  1.394
 FTC  C1   N8    single    1.394  0.020  1.394
 FTC  N2   C3    aromatic  1.323  0.020  1.323
 FTC  C3   C4    aromatic  1.386  0.020  1.386
 FTC  C3   H3    single    0.930  0.020  1.080
 FTC  C4   C5    aromatic  1.386  0.020  1.386
 FTC  C4   CL7   single    1.726  0.020  1.726
 FTC  C5   C6    aromatic  1.381  0.020  1.381
 FTC  C5   H5    single    0.930  0.020  1.080
 FTC  C6   H6    single    0.930  0.020  1.080
 FTC  N8   C9    single    1.365  0.020  1.365
 FTC  N8   HN8   single    0.860  0.020  1.020
 FTC  C9   S9    double    1.671  0.020  1.671
 FTC  C9   N10   single    1.334  0.020  1.334
 FTC  N10  C11   single    1.446  0.020  1.446
 FTC  N10  H10   single    0.860  0.020  1.020
 FTC  C11  C12   single    1.527  0.020  1.527
 FTC  C11  H111  single    0.970  0.020  1.090
 FTC  C11  H112  single    0.970  0.020  1.090
 FTC  C12  C13   single    1.501  0.020  1.501
 FTC  C12  H121  single    0.970  0.020  1.090
 FTC  C12  H122  single    0.970  0.020  1.090
 FTC  C13  N14   aromatic  1.334  0.020  1.334
 FTC  C13  C18   aromatic  1.379  0.020  1.379
 FTC  N14  C15   aromatic  1.323  0.020  1.323
 FTC  C15  C16   aromatic  1.387  0.020  1.387
 FTC  C15  H15   single    0.930  0.020  1.080
 FTC  C16  C17   aromatic  1.391  0.020  1.391
 FTC  C16  H16   single    0.930  0.020  1.080
 FTC  C17  C18   aromatic  1.396  0.020  1.396
 FTC  C17  O17   single    1.328  0.020  1.328
 FTC  C18  F18   single    1.341  0.020  1.341
 FTC  O17  CA    single    1.429  0.020  1.429
 FTC  CA   CB    single    1.508  0.020  1.508
 FTC  CA   HA1   single    0.970  0.020  1.090
 FTC  CA   HA2   single    0.970  0.020  1.090
 FTC  CB   HB1   single    0.970  0.020  1.090
 FTC  CB   HB2   single    0.970  0.020  1.090
 FTC  CB   HB3   single    0.970  0.020  1.090

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
 FTC  N8    C1   C6    118.72  3.000
 FTC  N8    C1   N2    118.49  3.000
 FTC  C6    C1   N2    122.71  3.000
 FTC  C3    N2   C1    118.82  3.000
 FTC  H3    C3   C4    120.47  3.000
 FTC  H3    C3   N2    117.04  3.000
 FTC  C4    C3   N2    122.49  3.000
 FTC  CL7   C4   C5    120.85  3.000
 FTC  CL7   C4   C3    120.05  3.000
 FTC  C5    C4   C3    119.11  3.000
 FTC  H5    C5   C6    120.61  3.000
 FTC  H5    C5   C4    121.18  3.000
 FTC  C6    C5   C4    118.20  3.000
 FTC  H6    C6   C5    120.49  3.000
 FTC  H6    C6   C1    120.86  3.000
 FTC  C5    C6   C1    118.65  3.000
 FTC  HN8   N8   C9    116.85  3.000
 FTC  HN8   N8   C1    115.19  3.000
 FTC  C9    N8   C1    127.25  3.000
 FTC  N10   C9   S9    122.25  3.000
 FTC  N10   C9   N8    113.62  3.000
 FTC  S9    C9   N8    124.09  3.000
 FTC  H10   N10  C11   117.22  3.000
 FTC  H10   N10  C9    118.59  3.000
 FTC  C11   N10  C9    124.05  3.000
 FTC  H112  C11  H111  106.92  3.000
 FTC  H112  C11  C12   110.56  3.000
 FTC  H111  C11  C12   110.06  3.000
 FTC  H112  C11  N10   109.64  3.000
 FTC  H111  C11  N10   109.95  3.000
 FTC  C12   C11  N10   109.68  3.000
 FTC  H122  C12  H121  107.51  3.000
 FTC  H122  C12  C13   107.99  3.000
 FTC  H121  C12  C13   111.06  3.000
 FTC  H122  C12  C11   109.63  3.000
 FTC  H121  C12  C11   109.85  3.000
 FTC  C13   C12  C11   110.72  3.000
 FTC  C18   C13  N14   120.87  3.000
 FTC  C18   C13  C12   121.29  3.000
 FTC  N14   C13  C12   117.83  3.000
 FTC  C15   N14  C13   118.35  3.000
 FTC  H15   C15  C16   119.10  3.000
 FTC  H15   C15  N14   116.51  3.000
 FTC  C16   C15  N14   124.39  3.000
 FTC  H16   C16  C17   122.18  3.000
 FTC  H16   C16  C15   119.54  3.000
 FTC  C17   C16  C15   118.29  3.000
 FTC  O17   C17  C18   117.13  3.000
 FTC  O17   C17  C16   126.42  3.000
 FTC  C18   C17  C16   116.45  3.000
 FTC  F18   C18  C17   118.30  3.000
 FTC  F18   C18  C13   120.05  3.000
 FTC  C17   C18  C13   121.65  3.000
 FTC  CA    O17  C17   118.57  3.000
 FTC  HA2   CA   HA1   107.97  3.000
 FTC  HA2   CA   CB    110.72  3.000
 FTC  HA1   CA   CB    110.69  3.000
 FTC  HA2   CA   O17   109.75  3.000
 FTC  HA1   CA   O17   109.70  3.000
 FTC  CB    CA   O17   108.01  3.000
 FTC  HB3   CB   HB2   108.75  3.000
 FTC  HB3   CB   HB1   107.83  3.000
 FTC  HB2   CB   HB1   107.94  3.000
 FTC  HB3   CB   CA    111.60  3.000
 FTC  HB2   CB   CA    111.51  3.000
 FTC  HB1   CB   CA    109.06  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
 FTC  CONST_01  C4   C3   N2   C1      0.00   0.0  0
 FTC  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 FTC  CONST_03  C5   C6   C1   N2      0.00   0.0  0
 FTC  CONST_04  C5   C4   C3   N2      0.00   0.0  0
 FTC  CONST_05  C6   C1   N2   C3      0.00   0.0  0
 FTC  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 FTC  CONST_07  C16  C15  N14  C13     0.00   0.0  0
 FTC  CONST_08  C16  C17  C18  C13     0.00   0.0  0
 FTC  CONST_09  C17  C18  C13  N14     0.00   0.0  0
 FTC  CONST_10  C17  C16  C15  N14     0.00   0.0  0
 FTC  CONST_11  C18  C13  N14  C15     0.00   0.0  0
 FTC  CONST_12  C18  C17  C16  C15     0.00   0.0  0
 FTC  CONST_13  CL7  C4   C3   N2    180.00   0.0  0
 FTC  CONST_14  N8   C1   N2   C3    180.00   0.0  0
 FTC  CONST_15  N8   C1   C6   C5    180.00   0.0  0
 FTC  CONST_16  CL7  C4   C5   C6    180.00   0.0  0
 FTC  CONST_17  C15  N14  C13  C12   180.00   0.0  0
 FTC  CONST_18  C17  C18  C13  C12   180.00   0.0  0
 FTC  CONST_19  O17  C17  C18  C13   180.00   0.0  0
 FTC  CONST_20  F18  C18  C13  N14   180.00   0.0  0
 FTC  CONST_21  O17  C17  C16  C15   180.00   0.0  0
 FTC  CONST_22  F18  C18  C17  C16   180.00   0.0  0
 FTC  CONST_23  H3   C3   N2   C1    180.00   0.0  0
 FTC  CONST_24  H5   C5   C6   C1    180.00   0.0  0
 FTC  CONST_25  H6   C6   C1   N2    180.00   0.0  0
 FTC  CONST_26  H15  C15  N14  C13   180.00   0.0  0
 FTC  CONST_27  H16  C16  C15  N14   180.00   0.0  0
 FTC  CONST_31  S9   C9   N8   C1      0.00   0.0  0
 FTC  CONST_32  N10  C9   N8   C1    180.00   0.0  0
 FTC  CONST_33  C11  N10  C9   N8    180.00   0.0  0
 FTC  CONST_34  C11  N10  C9   S9      0.00   0.0  0
 FTC  CONST_35  H10  N10  C9   N8      0.00   0.0  0
 FTC  Var_01    N14  C13  C12  C11    95.18  30.0  2
 FTC  Var_02    C13  C12  C11  N10  -177.06  30.0  3
 FTC  Var_03    CB   CA   O17  C17   178.74  30.0  3
 FTC  Var_04    C12  C11  N10  C9   -178.02  30.0  3
 FTC  Var_05    HB1  CB   CA   O17  -179.44  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
 FTC  plan-1  C1   0.020
 FTC  plan-1  N2   0.020
 FTC  plan-1  C3   0.020
 FTC  plan-1  C4   0.020
 FTC  plan-1  C5   0.020
 FTC  plan-1  C6   0.020
 FTC  plan-1  CL7  0.020
 FTC  plan-1  N8   0.020
 FTC  plan-1  H3   0.020
 FTC  plan-1  H5   0.020
 FTC  plan-1  H6   0.020
 FTC  plan-2  C12  0.020
 FTC  plan-2  C13  0.020
 FTC  plan-2  N14  0.020
 FTC  plan-2  C15  0.020
 FTC  plan-2  C16  0.020
 FTC  plan-2  C17  0.020
 FTC  plan-2  C18  0.020
 FTC  plan-2  O17  0.020
 FTC  plan-2  F18  0.020
 FTC  plan-2  H15  0.020
 FTC  plan-2  H16  0.020
 FTC  plan-3  C1   0.020
 FTC  plan-3  N8   0.020
 FTC  plan-3  C9   0.020
 FTC  plan-3  S9   0.020
 FTC  plan-3  N10  0.020
 FTC  plan-3  C11  0.020
 FTC  plan-3  HN8  0.020
 FTC  plan-3  H10  0.020

