# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 02:21:34 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: 4-(4-fluorophenyl)-1H-imidazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc(cc1)c2c[nH]cn2
#
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
 3SQ  3SQ  4-(4-fluorophenyl)-1H-imidazole  ligand  19  12  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3SQ
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
 3SQ  C2   C  CR15  0  -0.113  -2.3288   1.1483   0.0224
 3SQ  C4   C  CR5   0   0.140  -1.4866   0.0637   0.0061
 3SQ  C5   C  CR15  0   0.097  -3.4770  -0.7124  -0.0154
 3SQ  C6   C  CR6   0   0.040  -0.0244   0.0410   0.0114
 3SQ  C7   C  CR16  0  -0.288   0.6627  -1.1739   0.0244
 3SQ  C11  C  CR16  0  -0.320   0.7228   1.2210   0.0043
 3SQ  C10  C  CR16  0  -0.392   2.1081   1.1959   0.0123
 3SQ  C9   C  CR6   0   0.507   2.7501  -0.0280   0.0257
 3SQ  C8   C  CR16  0  -0.394   2.0487  -1.2171   0.0314
 3SQ  N1   N  NR15  0  -0.565  -3.5866   0.6297   0.0090
 3SQ  N3   N  N     0  -0.457  -2.2259  -1.0887  -0.0172
 3SQ  F    F  F     0  -0.317   4.0937  -0.0604   0.0353
 3SQ  H1   H  HCR5  0   0.288  -2.1512   2.2098   0.0441
 3SQ  H2   H  HCR5  0   0.281  -4.3367  -1.3638  -0.0319
 3SQ  H3   H  HCR6  0   0.259   0.1045  -2.1006   0.0292
 3SQ  H4   H  HCR6  0   0.253   0.2263   2.1831  -0.0089
 3SQ  H5   H  HCR6  0   0.279   2.6783   2.1157   0.0073
 3SQ  H6   H  HCR6  0   0.278   2.5722  -2.1643   0.0411
 3SQ  H7   H  HNR5  0   0.424  -4.4451   1.1576   0.0090

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
 3SQ  F    C9   single    1.344  0.020  1.344
 3SQ  C10  C9   aromatic  1.382  0.020  1.382
 3SQ  C10  C11  aromatic  1.386  0.020  1.386
 3SQ  C9   C8   aromatic  1.381  0.020  1.381
 3SQ  C11  C6   aromatic  1.397  0.020  1.397
 3SQ  C8   C7   aromatic  1.387  0.020  1.387
 3SQ  C6   C7   aromatic  1.396  0.020  1.396
 3SQ  C6   C4   single    1.462  0.020  1.462
 3SQ  C4   C2   aromatic  1.373  0.020  1.373
 3SQ  C4   N3   aromatic  1.369  0.020  1.369
 3SQ  C2   N1   aromatic  1.361  0.020  1.361
 3SQ  N3   C5   aromatic  1.306  0.020  1.306
 3SQ  N1   C5   aromatic  1.347  0.020  1.347
 3SQ  C2   H1   single    0.930  0.020  1.080
 3SQ  C5   H2   single    0.930  0.020  1.080
 3SQ  C7   H3   single    0.930  0.020  1.080
 3SQ  C11  H4   single    0.930  0.020  1.080
 3SQ  C10  H5   single    0.930  0.020  1.080
 3SQ  C8   H6   single    0.930  0.020  1.080
 3SQ  N1   H7   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
 3SQ  H1   C2   N1   121.92  3.000
 3SQ  H1   C2   C4   132.67  3.000
 3SQ  N1   C2   C4   105.41  3.000
 3SQ  N3   C4   C6   121.79  3.000
 3SQ  N3   C4   C2   109.50  3.000
 3SQ  C6   C4   C2   128.71  3.000
 3SQ  H2   C5   N3   126.10  3.000
 3SQ  H2   C5   N1   122.50  3.000
 3SQ  N3   C5   N1   111.40  3.000
 3SQ  C11  C6   C7   118.17  3.000
 3SQ  C7   C6   C4   120.38  3.000
 3SQ  C11  C6   C4   121.45  3.000
 3SQ  H3   C7   C8   119.28  3.000
 3SQ  H3   C7   C6   119.44  3.000
 3SQ  C8   C7   C6   121.28  3.000
 3SQ  H4   C11  C10  118.34  3.000
 3SQ  H4   C11  C6   120.36  3.000
 3SQ  C10  C11  C6   121.30  3.000
 3SQ  H5   C10  C9   120.53  3.000
 3SQ  H5   C10  C11  120.75  3.000
 3SQ  C9   C10  C11  118.72  3.000
 3SQ  F    C9   C8   119.15  3.000
 3SQ  C8   C9   C10  121.79  3.000
 3SQ  F    C9   C10  119.06  3.000
 3SQ  H6   C8   C9   120.54  3.000
 3SQ  H6   C8   C7   120.71  3.000
 3SQ  C9   C8   C7   118.75  3.000
 3SQ  H7   N1   C5   126.25  3.000
 3SQ  H7   N1   C2   126.00  3.000
 3SQ  C5   N1   C2   107.75  3.000
 3SQ  C5   N3   C4   105.94  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
 3SQ  CONST_01  C11  C6   C4   C2     0.00  0.0  0
 3SQ  CONST_02  C7   C6   C4   C2   180.00  0.0  0
 3SQ  CONST_03  C5   N3   C4   C2     0.00  0.0  0
 3SQ  CONST_04  N3   C5   N1   C2     0.00  0.0  0
 3SQ  CONST_05  C10  C11  C6   C4   180.00  0.0  0
 3SQ  CONST_06  C8   C7   C6   C4   180.00  0.0  0
 3SQ  CONST_07  C5   N1   C2   C4     0.00  0.0  0
 3SQ  CONST_08  N1   C5   N3   C4     0.00  0.0  0
 3SQ  CONST_09  C6   C4   N3   C5   180.00  0.0  0
 3SQ  CONST_10  C9   C10  C11  C6     0.00  0.0  0
 3SQ  CONST_11  C9   C8   C7   C6     0.00  0.0  0
 3SQ  CONST_12  N1   C2   C4   C6   180.00  0.0  0
 3SQ  CONST_13  C10  C9   C8   C7     0.00  0.0  0
 3SQ  CONST_14  C10  C11  C6   C7     0.00  0.0  0
 3SQ  CONST_15  N3   C4   C6   C7     0.00  0.0  0
 3SQ  CONST_16  C8   C9   C10  C11    0.00  0.0  0
 3SQ  CONST_17  C8   C7   C6   C11    0.00  0.0  0
 3SQ  CONST_18  N3   C4   C6   C11  180.00  0.0  0
 3SQ  CONST_19  N3   C4   C2   N1     0.00  0.0  0
 3SQ  CONST_20  F    C9   C8   C7   180.00  0.0  0
 3SQ  CONST_21  F    C9   C10  C11  180.00  0.0  0
 3SQ  CONST_22  H2   C5   N1   C2   180.00  0.0  0
 3SQ  CONST_23  H4   C11  C6   C4     0.00  0.0  0
 3SQ  CONST_24  H3   C7   C6   C4     0.00  0.0  0
 3SQ  CONST_25  H7   N1   C2   C4   180.00  0.0  0
 3SQ  CONST_26  H1   C2   N1   C5   180.00  0.0  0
 3SQ  CONST_27  H5   C10  C11  C6   180.00  0.0  0
 3SQ  CONST_28  H6   C8   C7   C6   180.00  0.0  0

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
 3SQ  plan-1  C2   0.020
 3SQ  plan-1  C4   0.020
 3SQ  plan-1  C5   0.020
 3SQ  plan-1  C6   0.020
 3SQ  plan-1  N1   0.020
 3SQ  plan-1  N3   0.020
 3SQ  plan-1  H1   0.020
 3SQ  plan-1  H2   0.020
 3SQ  plan-1  H7   0.020
 3SQ  plan-2  C4   0.020
 3SQ  plan-2  C6   0.020
 3SQ  plan-2  C7   0.020
 3SQ  plan-2  C11  0.020
 3SQ  plan-2  C10  0.020
 3SQ  plan-2  C9   0.020
 3SQ  plan-2  C8   0.020
 3SQ  plan-2  F    0.020
 3SQ  plan-2  H3   0.020
 3SQ  plan-2  H4   0.020
 3SQ  plan-2  H5   0.020
 3SQ  plan-2  H6   0.020

