# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 14:00:13 2020
#   Inital geometry file: a 93 line input string
#   Ligand name: 1-[(2~{R})-2-[(2-chloranylthiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccc([C@H](Cn2ccnc2)OCc3ccsc3Cl)c(Cl)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
 FJQ  FJQ  1-[(2~{R})-2-[(2-chloranylthiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole  ligand  36  23  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_FJQ
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
 FJQ  C01  C   CR16  0  -0.183   3.2695  -1.8147   0.0458
 FJQ  C02  C   CR16  0  -0.316   2.0736  -1.1717   0.3184
 FJQ  C03  C   CR6   0   0.159   1.8249   0.1289  -0.1089
 FJQ  C04  C   CR6   0  -0.116   2.8353   0.7724  -0.8169
 FJQ  C05  C   CR16  0  -0.147   4.0434   0.1578  -1.1067
 FJQ  C06  C   CR6   0  -0.063   4.2452  -1.1402  -0.6693
 FJQ  C09  C   CH1   0   0.006   0.5114   0.8059   0.2220
 FJQ  C10  C   CH2   0  -0.322   0.6601   1.6438   1.4907
 FJQ  C12  C   CR15  0  -0.089  -1.6926   2.0402   2.2974
 FJQ  C13  C   CR15  0  -0.222  -2.5055   3.1362   2.2721
 FJQ  C15  C   CR15  0   0.095  -0.6637   3.7493   1.4058
 FJQ  C18  C   CR5   0   0.217  -2.1808  -1.5810  -0.3004
 FJQ  C19  C   CR5   0  -0.335  -2.0431  -2.9338  -0.2173
 FJQ  C21  C   CR15  0  -0.461  -4.2722  -2.2142   0.5011
 FJQ  C22  C   CR15  0  -0.203  -3.4802  -1.1774   0.1265
 FJQ  N11  N   NR5   0  -0.399  -0.5107   2.4494   1.7444
 FJQ  N14  N   N     0  -0.455  -1.8522   4.1986   1.7115
 FJQ  O16  O   O2    0  -0.474  -0.5100  -0.1206   0.4577
 FJQ  S20  S   S2    0   0.278  -3.4605  -3.7190   0.3522
 FJQ  CL7  CL  CL    0  -0.112   5.7446  -1.9245  -1.0241
 FJQ  CL8  CL  CL    0  -0.111   2.6113   2.4034  -1.3639
 FJQ  CL2  CL  CL    0  -0.073  -0.6517  -3.8498  -0.6002
 FJQ  H1   H   HCR6  0   0.287   3.4356  -2.8265   0.3882
 FJQ  H2   H   HCR6  0   0.272   1.3124  -1.7018   0.8744
 FJQ  H3   H   HCR6  0   0.304   4.8073   0.6827  -1.6630
 FJQ  H4   H   HCH1  0   0.246   0.2357   1.4782  -0.6029
 FJQ  H5   H   HCH2  0   0.285   0.8422   0.9915   2.3460
 FJQ  H6   H   HCH2  0   0.286   1.5183   2.3084   1.3995
 FJQ  H7   H   HCR5  0   0.283  -1.8477   1.0361   2.6527
 FJQ  H8   H   HCR5  0   0.249  -3.5208   3.2140   2.6296
 FJQ  H9   H   HCR5  0   0.278   0.1334   4.3163   0.9466
 FJQ  H10  H   HCH2  0   0.229  -0.3758  -1.1358  -1.3544
 FJQ  H11  H   HCH2  0   0.246  -1.5439   0.1858  -1.3060
 FJQ  H12  H   HCR5  0   0.306  -5.2916  -2.1836   0.8532
 FJQ  H13  H   HCR5  0   0.272  -3.8008  -0.1450   0.1444
 FJQ  C17  C   CH2   0  -0.215  -1.1109  -0.6315  -0.7177

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
 FJQ  C01  C02  aromatic  1.385  0.020  1.385
 FJQ  C01  C06  aromatic  1.385  0.020  1.385
 FJQ  C10  N11  single    1.444  0.020  1.444
 FJQ  C10  C09  single    1.528  0.020  1.528
 FJQ  C02  C03  aromatic  1.391  0.020  1.391
 FJQ  C12  N11  aromatic  1.368  0.020  1.368
 FJQ  C12  C13  aromatic  1.365  0.020  1.365
 FJQ  N11  C15  aromatic  1.352  0.020  1.352
 FJQ  C13  N14  aromatic  1.367  0.020  1.367
 FJQ  CL7  C06  single    1.729  0.020  1.729
 FJQ  C06  C05  aromatic  1.384  0.020  1.384
 FJQ  O16  C09  single    1.399  0.020  1.399
 FJQ  O16  C17  single    1.415  0.020  1.415
 FJQ  C15  N14  aromatic  1.307  0.020  1.307
 FJQ  C03  C09  single    1.514  0.020  1.514
 FJQ  C03  C04  aromatic  1.391  0.020  1.391
 FJQ  C17  C18  single    1.490  0.020  1.490
 FJQ  C05  C04  aromatic  1.386  0.020  1.386
 FJQ  C04  CL8  single    1.735  0.020  1.735
 FJQ  C18  C22  aromatic  1.426  0.020  1.426
 FJQ  C18  C19  aromatic  1.362  0.020  1.362
 FJQ  C22  C21  aromatic  1.357  0.020  1.357
 FJQ  C19  CL2  single    1.709  0.020  1.709
 FJQ  C19  S20  aromatic  1.718  0.020  1.718
 FJQ  C21  S20  aromatic  1.716  0.020  1.716
 FJQ  C01  H1   single    0.930  0.020  1.080
 FJQ  C02  H2   single    0.930  0.020  1.080
 FJQ  C05  H3   single    0.930  0.020  1.080
 FJQ  C09  H4   single    0.970  0.020  1.090
 FJQ  C10  H5   single    0.970  0.020  1.090
 FJQ  C10  H6   single    0.970  0.020  1.090
 FJQ  C12  H7   single    0.930  0.020  1.080
 FJQ  C13  H8   single    0.930  0.020  1.080
 FJQ  C15  H9   single    0.930  0.020  1.080
 FJQ  C17  H10  single    0.970  0.020  1.090
 FJQ  C17  H11  single    0.970  0.020  1.090
 FJQ  C21  H12  single    0.930  0.020  1.080
 FJQ  C22  H13  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
 FJQ  H1   C01  C06  120.73  3.000
 FJQ  H1   C01  C02  120.33  3.000
 FJQ  C06  C01  C02  118.94  3.000
 FJQ  H2   C02  C03  119.35  3.000
 FJQ  H2   C02  C01  118.78  3.000
 FJQ  C03  C02  C01  121.87  3.000
 FJQ  C09  C03  C04  122.29  3.000
 FJQ  C04  C03  C02  117.31  3.000
 FJQ  C09  C03  C02  120.39  3.000
 FJQ  CL8  C04  C05  117.61  3.000
 FJQ  CL8  C04  C03  120.10  3.000
 FJQ  C05  C04  C03  122.29  3.000
 FJQ  H3   C05  C06  120.99  3.000
 FJQ  H3   C05  C04  120.54  3.000
 FJQ  C06  C05  C04  118.47  3.000
 FJQ  CL7  C06  C05  119.13  3.000
 FJQ  C05  C06  C01  121.13  3.000
 FJQ  CL7  C06  C01  119.74  3.000
 FJQ  H4   C09  O16  110.39  3.000
 FJQ  H4   C09  C10  108.19  3.000
 FJQ  O16  C09  C10  107.12  3.000
 FJQ  H4   C09  C03  109.09  3.000
 FJQ  O16  C09  C03  111.97  3.000
 FJQ  C10  C09  C03  110.01  3.000
 FJQ  H6   C10  H5   107.39  3.000
 FJQ  H6   C10  N11  108.25  3.000
 FJQ  H5   C10  N11  109.34  3.000
 FJQ  H6   C10  C09  109.99  3.000
 FJQ  H5   C10  C09  109.84  3.000
 FJQ  N11  C10  C09  111.91  3.000
 FJQ  H7   C12  N11  122.49  3.000
 FJQ  H7   C12  C13  132.03  3.000
 FJQ  N11  C12  C13  105.48  3.000
 FJQ  H8   C13  N14  121.95  3.000
 FJQ  H8   C13  C12  127.74  3.000
 FJQ  N14  C13  C12  110.30  3.000
 FJQ  H9   C15  N14  126.14  3.000
 FJQ  H9   C15  N11  121.84  3.000
 FJQ  N14  C15  N11  112.01  3.000
 FJQ  C22  C18  C19  110.79  3.000
 FJQ  C19  C18  C17  125.26  3.000
 FJQ  C22  C18  C17  123.90  3.000
 FJQ  CL2  C19  S20  120.07  3.000
 FJQ  S20  C19  C18  113.00  3.000
 FJQ  CL2  C19  C18  126.92  3.000
 FJQ  H12  C21  S20  120.00  3.000
 FJQ  H12  C21  C22  128.29  3.000
 FJQ  S20  C21  C22  111.70  3.000
 FJQ  H13  C22  C21  123.48  3.000
 FJQ  H13  C22  C18  123.06  3.000
 FJQ  C21  C22  C18  113.46  3.000
 FJQ  C15  N11  C12  106.93  3.000
 FJQ  C15  N11  C10  125.75  3.000
 FJQ  C12  N11  C10  127.22  3.000
 FJQ  C15  N14  C13  105.26  3.000
 FJQ  C17  O16  C09  114.14  3.000
 FJQ  C21  S20  C19   91.05  3.000
 FJQ  H11  C17  H10  107.24  3.000
 FJQ  H11  C17  O16  110.14  3.000
 FJQ  H10  C17  O16  111.34  3.000
 FJQ  H11  C17  C18  109.98  3.000
 FJQ  H10  C17  C18  110.56  3.000
 FJQ  O16  C17  C18  107.59  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
 FJQ  CONST_01  C04  C03  C02  C01     0.00   0.0  0
 FJQ  CONST_02  C04  C05  C06  C01     0.00   0.0  0
 FJQ  CONST_03  C05  C06  C01  C02     0.00   0.0  0
 FJQ  CONST_04  C05  C04  C03  C02     0.00   0.0  0
 FJQ  CONST_05  C06  C01  C02  C03     0.00   0.0  0
 FJQ  CONST_06  C06  C05  C04  C03     0.00   0.0  0
 FJQ  CONST_07  N14  C15  N11  C12     0.00   0.0  0
 FJQ  CONST_08  C15  N14  C13  C12     0.00   0.0  0
 FJQ  CONST_09  C15  N11  C12  C13     0.00   0.0  0
 FJQ  CONST_10  N11  C15  N14  C13     0.00   0.0  0
 FJQ  CONST_11  S20  C21  C22  C18     0.00   0.0  0
 FJQ  CONST_12  C21  S20  C19  C18     0.00   0.0  0
 FJQ  CONST_13  C21  C22  C18  C19     0.00   0.0  0
 FJQ  CONST_14  C22  C21  S20  C19     0.00   0.0  0
 FJQ  CONST_15  S20  C19  C18  C22     0.00   0.0  0
 FJQ  CONST_16  N14  C13  C12  N11     0.00   0.0  0
 FJQ  CONST_17  C09  C03  C02  C01   180.00   0.0  0
 FJQ  CONST_18  CL7  C06  C01  C02   180.00   0.0  0
 FJQ  CONST_19  CL8  C04  C03  C02   180.00   0.0  0
 FJQ  CONST_20  CL7  C06  C05  C04   180.00   0.0  0
 FJQ  CONST_21  C09  C03  C04  C05   180.00   0.0  0
 FJQ  CONST_22  CL8  C04  C05  C06   180.00   0.0  0
 FJQ  CONST_23  C13  C12  N11  C10   180.00   0.0  0
 FJQ  CONST_24  N14  C15  N11  C10   180.00   0.0  0
 FJQ  CONST_25  C21  C22  C18  C17   180.00   0.0  0
 FJQ  CONST_26  S20  C19  C18  C17   180.00   0.0  0
 FJQ  CONST_27  CL2  C19  S20  C21   180.00   0.0  0
 FJQ  CONST_28  CL2  C19  C18  C22   180.00   0.0  0
 FJQ  CONST_29  H3   C05  C06  C01   180.00   0.0  0
 FJQ  CONST_30  H1   C01  C02  C03   180.00   0.0  0
 FJQ  CONST_31  H2   C02  C03  C04   180.00   0.0  0
 FJQ  CONST_32  H9   C15  N11  C12   180.00   0.0  0
 FJQ  CONST_33  H7   C12  N11  C15   180.00   0.0  0
 FJQ  CONST_34  H8   C13  N14  C15   180.00   0.0  0
 FJQ  CONST_35  H12  C21  C22  C18   180.00   0.0  0
 FJQ  CONST_36  H13  C22  C18  C19   180.00   0.0  0
 FJQ  Var_01    C12  N11  C10  C09    79.22  30.0  2
 FJQ  Var_02    O16  C17  C18  C19   -96.67  30.0  2
 FJQ  Var_03    C18  C17  O16  C09  -179.24  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 FJQ  chir_01  C09  C10  O16  C03  positiv

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
 FJQ  plan-1  C10  0.020
 FJQ  plan-1  C12  0.020
 FJQ  plan-1  C13  0.020
 FJQ  plan-1  C15  0.020
 FJQ  plan-1  N11  0.020
 FJQ  plan-1  N14  0.020
 FJQ  plan-1  H7   0.020
 FJQ  plan-1  H8   0.020
 FJQ  plan-1  H9   0.020
 FJQ  plan-2  C18  0.020
 FJQ  plan-2  C19  0.020
 FJQ  plan-2  C21  0.020
 FJQ  plan-2  C22  0.020
 FJQ  plan-2  S20  0.020
 FJQ  plan-2  CL2  0.020
 FJQ  plan-2  H12  0.020
 FJQ  plan-2  H13  0.020
 FJQ  plan-2  C17  0.020
 FJQ  plan-3  C01  0.020
 FJQ  plan-3  C02  0.020
 FJQ  plan-3  C03  0.020
 FJQ  plan-3  C04  0.020
 FJQ  plan-3  C05  0.020
 FJQ  plan-3  C06  0.020
 FJQ  plan-3  C09  0.020
 FJQ  plan-3  CL7  0.020
 FJQ  plan-3  CL8  0.020
 FJQ  plan-3  H1   0.020
 FJQ  plan-3  H2   0.020
 FJQ  plan-3  H3   0.020

