# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 16:03:28 2020
#   Inital geometry file: a 104 line input string
#   Ligand name: 1-[2-(4-ethoxy-3-fluoropyridin-2-yl)ethyl]-3-(5-methylpyridin-2-yl)thiourea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOc1ccnc(CCNC(=S)Nc2ccc(C)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
 PC0  PC0  1-[2-(4-ethoxy-3-fluoropyridin-2-yl)ethyl]-3-(5-methylpyridin-2-yl)thiourea  ligand  42  23  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_PC0
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
 PC0  C1    C  CR6   0   0.472   4.4236  -0.1709   0.3208
 PC0  N2    N  N     0  -0.391   4.6904   1.1205   0.3679
 PC0  C3    C  CR16  0  -0.111   5.9377   1.5112   0.1434
 PC0  C4    C  CR6   0   0.009   6.9993   0.6489  -0.1089
 PC0  C5    C  CR16  0  -0.175   6.7001  -0.7108  -0.1260
 PC0  C6    C  CR16  0  -0.352   5.3995  -1.1328   0.0801
 PC0  CL7   C  CH3   0  -0.725   8.3866   1.1595  -0.3479
 PC0  N8    N  NH1   0  -0.716   3.1086  -0.5831   0.5919
 PC0  C9    C  C     0   0.405   1.9957  -0.1752  -0.0705
 PC0  S9    S  S1    0  -0.413   2.0389   0.7852  -1.4419
 PC0  N10   N  NH1   0  -0.622   0.8519  -0.6359   0.4424
 PC0  C11   C  CH2   0  -0.220  -0.4561  -0.3824  -0.1192
 PC0  C12   C  CH2   0  -0.550  -1.4966  -1.2452   0.5902
 PC0  C13   C  CR6   0   0.060  -2.8473  -1.0513  -0.0339
 PC0  N14   N  N     0  -0.420  -3.1108  -1.7426  -1.1455
 PC0  C15   C  CR16  0  -0.085  -4.2826  -1.5694  -1.7319
 PC0  C16   C  CR16  0  -0.438  -5.2709  -0.7127  -1.2681
 PC0  C17   C  CR6   0   0.350  -5.0186   0.0193  -0.1138
 PC0  C18   C  CR6   0   0.389  -3.7727  -0.1735   0.4886
 PC0  O17   O  O2    0  -0.453  -5.8438   0.8824   0.4680
 PC0  CA    C  CH2   0  -0.197  -7.1113   1.1322  -0.1430
 PC0  CB    C  CH3   0  -0.683  -7.8510   2.1324   0.7101
 PC0  F18   F  F     0  -0.302  -3.4934   0.5238   1.5989
 PC0  H3    H  HCR6  0   0.255   6.1142   2.5818   0.1822
 PC0  H5    H  HCR6  0   0.268   7.4794  -1.4404  -0.3099
 PC0  H6    H  HCR6  0   0.278   5.1428  -2.1836   0.0514
 PC0  HL71  H  HCH3  0   0.252   8.7051   0.9693  -1.3742
 PC0  HL72  H  HCH3  0   0.247   8.4513   2.2331  -0.1757
 PC0  HL73  H  HCH3  0   0.250   9.1068   0.6714   0.3093
 PC0  HN8   H  HNH1  0   0.412   3.0183  -1.3742   1.2141
 PC0  HN10  H  HNH1  0   0.407   0.8850  -1.1411   1.3161
 PC0  H111  H  HCH2  0   0.250  -0.4458  -0.6126  -1.1855
 PC0  H112  H  HCH2  0   0.246  -0.7109   0.6766  -0.0224
 PC0  H121  H  HCH2  0   0.268  -1.5149  -1.0107   1.6558
 PC0  H122  H  HCH2  0   0.272  -1.2243  -2.2978   0.4905
 PC0  H15   H  HCR6  0   0.269  -4.4644  -2.1459  -2.6318
 PC0  H16   H  HCR6  0   0.300  -6.2049  -0.6354  -1.8062
 PC0  HA1   H  HCH2  0   0.237  -7.6777   0.1994  -0.2188
 PC0  HA2   H  HCH2  0   0.237  -6.9612   1.5191  -1.1553
 PC0  HB1   H  HCH3  0   0.239  -7.2998   3.0682   0.7998
 PC0  HB2   H  HCH3  0   0.243  -8.8120   2.3530   0.2470
 PC0  HB3   H  HCH3  0   0.239  -8.0422   1.7406   1.7088

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
 PC0  C1   N2    aromatic  1.319  0.020  1.319
 PC0  C1   C6    aromatic  1.391  0.020  1.391
 PC0  C1   N8    single    1.405  0.020  1.405
 PC0  N2   C3    aromatic  1.326  0.020  1.326
 PC0  C3   C4    aromatic  1.391  0.020  1.391
 PC0  C3   H3    single    0.930  0.020  1.080
 PC0  C4   C5    aromatic  1.392  0.020  1.392
 PC0  C4   CL7   single    1.497  0.020  1.497
 PC0  C5   C6    aromatic  1.383  0.020  1.383
 PC0  C5   H5    single    0.930  0.020  1.080
 PC0  C6   H6    single    0.930  0.020  1.080
 PC0  CL7  HL71  single    0.970  0.020  1.090
 PC0  CL7  HL72  single    0.970  0.020  1.090
 PC0  CL7  HL73  single    0.970  0.020  1.090
 PC0  N8   C9    single    1.358  0.020  1.358
 PC0  N8   HN8   single    0.860  0.020  1.020
 PC0  C9   S9    double    1.675  0.020  1.675
 PC0  C9   N10   single    1.335  0.020  1.335
 PC0  N10  C11   single    1.446  0.020  1.446
 PC0  N10  HN10  single    0.860  0.020  1.020
 PC0  C11  C12   single    1.526  0.020  1.526
 PC0  C11  H111  single    0.970  0.020  1.090
 PC0  C11  H112  single    0.970  0.020  1.090
 PC0  C12  C13   single    1.501  0.020  1.501
 PC0  C12  H121  single    0.970  0.020  1.090
 PC0  C12  H122  single    0.970  0.020  1.090
 PC0  C13  N14   aromatic  1.335  0.020  1.335
 PC0  C13  C18   aromatic  1.378  0.020  1.378
 PC0  N14  C15   aromatic  1.322  0.020  1.322
 PC0  C15  C16   aromatic  1.388  0.020  1.388
 PC0  C15  H15   single    0.930  0.020  1.080
 PC0  C16  C17   aromatic  1.390  0.020  1.390
 PC0  C16  H16   single    0.930  0.020  1.080
 PC0  C17  C18   aromatic  1.397  0.020  1.397
 PC0  C17  O17   single    1.328  0.020  1.328
 PC0  C18  F18   single    1.341  0.020  1.341
 PC0  O17  CA    single    1.429  0.020  1.429
 PC0  CA   CB    single    1.508  0.020  1.508
 PC0  CA   HA1   single    0.970  0.020  1.090
 PC0  CA   HA2   single    0.970  0.020  1.090
 PC0  CB   HB1   single    0.970  0.020  1.090
 PC0  CB   HB2   single    0.970  0.020  1.090
 PC0  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
 PC0  N8    C1   C6    119.16  3.000
 PC0  N8    C1   N2    118.01  3.000
 PC0  C6    C1   N2    122.75  3.000
 PC0  C3    N2   C1    118.19  3.000
 PC0  H3    C3   C4    119.59  3.000
 PC0  H3    C3   N2    115.94  3.000
 PC0  C4    C3   N2    124.47  3.000
 PC0  CL7   C4   C5    122.01  3.000
 PC0  CL7   C4   C3    121.65  3.000
 PC0  C5    C4   C3    116.33  3.000
 PC0  H5    C5   C6    119.76  3.000
 PC0  H5    C5   C4    120.34  3.000
 PC0  C6    C5   C4    119.89  3.000
 PC0  H6    C6   C5    121.04  3.000
 PC0  H6    C6   C1    120.64  3.000
 PC0  C5    C6   C1    118.33  3.000
 PC0  HL73  CL7  HL72  107.86  3.000
 PC0  HL73  CL7  HL71  107.22  3.000
 PC0  HL72  CL7  HL71  107.65  3.000
 PC0  HL73  CL7  C4    111.29  3.000
 PC0  HL72  CL7  C4    111.46  3.000
 PC0  HL71  CL7  C4    111.17  3.000
 PC0  HN8   N8   C9    117.54  3.000
 PC0  HN8   N8   C1    115.61  3.000
 PC0  C9    N8   C1    125.80  3.000
 PC0  N10   C9   S9    122.30  3.000
 PC0  N10   C9   N8    114.27  3.000
 PC0  S9    C9   N8    123.41  3.000
 PC0  HN10  N10  C11   116.96  3.000
 PC0  HN10  N10  C9    118.48  3.000
 PC0  C11   N10  C9    124.41  3.000
 PC0  H112  C11  H111  107.04  3.000
 PC0  H112  C11  C12   110.33  3.000
 PC0  H111  C11  C12   109.97  3.000
 PC0  H112  C11  N10   110.25  3.000
 PC0  H111  C11  N10   109.52  3.000
 PC0  C12   C11  N10   109.70  3.000
 PC0  H122  C12  H121  107.48  3.000
 PC0  H122  C12  C13   108.12  3.000
 PC0  H121  C12  C13   111.30  3.000
 PC0  H122  C12  C11   109.42  3.000
 PC0  H121  C12  C11   110.11  3.000
 PC0  C13   C12  C11   110.32  3.000
 PC0  C18   C13  N14   120.85  3.000
 PC0  C18   C13  C12   121.93  3.000
 PC0  N14   C13  C12   117.19  3.000
 PC0  C15   N14  C13   118.45  3.000
 PC0  H15   C15  C16   119.10  3.000
 PC0  H15   C15  N14   116.57  3.000
 PC0  C16   C15  N14   124.33  3.000
 PC0  H16   C16  C17   122.19  3.000
 PC0  H16   C16  C15   119.55  3.000
 PC0  C17   C16  C15   118.26  3.000
 PC0  O17   C17  C18   117.05  3.000
 PC0  O17   C17  C16   126.38  3.000
 PC0  C18   C17  C16   116.57  3.000
 PC0  F18   C18  C17   118.11  3.000
 PC0  F18   C18  C13   120.35  3.000
 PC0  C17   C18  C13   121.54  3.000
 PC0  CA    O17  C17   118.51  3.000
 PC0  HA2   CA   HA1   107.96  3.000
 PC0  HA2   CA   CB    110.86  3.000
 PC0  HA1   CA   CB    110.53  3.000
 PC0  HA2   CA   O17   109.62  3.000
 PC0  HA1   CA   O17   109.86  3.000
 PC0  CB    CA   O17   108.00  3.000
 PC0  HB3   CB   HB2   107.92  3.000
 PC0  HB3   CB   HB1   108.79  3.000
 PC0  HB2   CB   HB1   107.90  3.000
 PC0  HB3   CB   CA    111.46  3.000
 PC0  HB2   CB   CA    109.06  3.000
 PC0  HB1   CB   CA    111.59  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
 PC0  CONST_01  C4    C3   N2   C1      0.00   0.0  0
 PC0  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 PC0  CONST_03  C5    C6   C1   N2      0.00   0.0  0
 PC0  CONST_04  C5    C4   C3   N2      0.00   0.0  0
 PC0  CONST_05  C6    C1   N2   C3      0.00   0.0  0
 PC0  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 PC0  CONST_07  C16   C15  N14  C13     0.00   0.0  0
 PC0  CONST_08  C16   C17  C18  C13     0.00   0.0  0
 PC0  CONST_09  C17   C18  C13  N14     0.00   0.0  0
 PC0  CONST_10  C17   C16  C15  N14     0.00   0.0  0
 PC0  CONST_11  C18   C13  N14  C15     0.00   0.0  0
 PC0  CONST_12  C18   C17  C16  C15     0.00   0.0  0
 PC0  CONST_13  CL7   C4   C3   N2    180.00   0.0  0
 PC0  CONST_14  N8    C1   N2   C3    180.00   0.0  0
 PC0  CONST_15  N8    C1   C6   C5    180.00   0.0  0
 PC0  CONST_16  CL7   C4   C5   C6    180.00   0.0  0
 PC0  CONST_17  C15   N14  C13  C12   180.00   0.0  0
 PC0  CONST_18  C17   C18  C13  C12   180.00   0.0  0
 PC0  CONST_19  O17   C17  C18  C13   180.00   0.0  0
 PC0  CONST_20  F18   C18  C13  N14   180.00   0.0  0
 PC0  CONST_21  O17   C17  C16  C15   180.00   0.0  0
 PC0  CONST_22  F18   C18  C17  C16   180.00   0.0  0
 PC0  CONST_23  H3    C3   N2   C1    180.00   0.0  0
 PC0  CONST_24  H5    C5   C6   C1    180.00   0.0  0
 PC0  CONST_25  H6    C6   C1   N2    180.00   0.0  0
 PC0  CONST_26  H15   C15  N14  C13   180.00   0.0  0
 PC0  CONST_27  H16   C16  C15  N14   180.00   0.0  0
 PC0  CONST_31  S9    C9   N8   C1      0.00   0.0  0
 PC0  CONST_32  N10   C9   N8   C1    180.00   0.0  0
 PC0  CONST_33  C11   N10  C9   N8    180.00   0.0  0
 PC0  CONST_34  C11   N10  C9   S9      0.00   0.0  0
 PC0  CONST_35  HN10  N10  C9   N8      0.00   0.0  0
 PC0  Var_01    N14   C13  C12  C11    81.84  30.0  2
 PC0  Var_02    HL71  CL7  C4   C3   -113.14  30.0  2
 PC0  Var_03    C13   C12  C11  N10  -176.78  30.0  3
 PC0  Var_04    CB    CA   O17  C17   179.69  30.0  3
 PC0  Var_05    C12   C11  N10  C9    170.80  30.0  3
 PC0  Var_06    HB1   CB   CA   O17    59.61  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
 PC0  plan-1  C1    0.020
 PC0  plan-1  N2    0.020
 PC0  plan-1  C3    0.020
 PC0  plan-1  C4    0.020
 PC0  plan-1  C5    0.020
 PC0  plan-1  C6    0.020
 PC0  plan-1  CL7   0.020
 PC0  plan-1  N8    0.020
 PC0  plan-1  H3    0.020
 PC0  plan-1  H5    0.020
 PC0  plan-1  H6    0.020
 PC0  plan-2  C12   0.020
 PC0  plan-2  C13   0.020
 PC0  plan-2  N14   0.020
 PC0  plan-2  C15   0.020
 PC0  plan-2  C16   0.020
 PC0  plan-2  C17   0.020
 PC0  plan-2  C18   0.020
 PC0  plan-2  O17   0.020
 PC0  plan-2  F18   0.020
 PC0  plan-2  H15   0.020
 PC0  plan-2  H16   0.020
 PC0  plan-3  C1    0.020
 PC0  plan-3  N8    0.020
 PC0  plan-3  C9    0.020
 PC0  plan-3  S9    0.020
 PC0  plan-3  N10   0.020
 PC0  plan-3  C11   0.020
 PC0  plan-3  HN8   0.020
 PC0  plan-3  HN10  0.020

