# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 11:12:58 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: 1-(4-fluorophenyl)-1H-imidazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc(cc1)n2ccnc2
#
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
 6AQ  6AQ  1-(4-fluorophenyl)-1H-imidazole  ligand  19  12  .  2021-08-05  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_6AQ
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
 6AQ  C10  C  CR15  0  -0.213   3.5837   0.6101   0.1512
 6AQ  C02  C  CR6   0   0.529  -2.6653  -0.0017   0.0301
 6AQ  C03  C  CR16  0  -0.405  -1.9753  -1.1700   0.2882
 6AQ  C04  C  CR16  0  -0.279  -0.5896  -1.1461   0.2673
 6AQ  C05  C  CR6   0   0.346   0.0826   0.0327  -0.0324
 6AQ  C06  C  CR16  0  -0.277  -0.6317   1.1953  -0.2959
 6AQ  C07  C  CR16  0  -0.404  -2.0169   1.1842  -0.2567
 6AQ  N08  N  NR5   0  -0.521   1.4925   0.0485  -0.0673
 6AQ  C09  C  CR15  0  -0.116   2.3163   1.0326   0.4186
 6AQ  N11  N  N     0  -0.445   3.5576  -0.5989  -0.4878
 6AQ  C12  C  CR15  0   0.088   2.2952  -0.9064  -0.6027
 6AQ  H1   H  HCR5  0   0.258   4.5087   1.1119   0.3890
 6AQ  H2   H  HCR6  0   0.291  -2.5052  -2.0839   0.5212
 6AQ  H3   H  HCR6  0   0.290  -0.0396  -2.0480   0.5011
 6AQ  H4   H  HCR6  0   0.290  -0.1151   2.1124  -0.5467
 6AQ  H5   H  HCR6  0   0.291  -2.5799   2.0849  -0.4622
 6AQ  H6   H  HCR5  0   0.300   1.9370   1.9075   0.9188
 6AQ  H7   H  HCR5  0   0.290   1.8969  -1.7894  -1.0793
 6AQ  F01  F  F     0  -0.311  -4.0055  -0.0185   0.0617

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
 6AQ  C06  C07  aromatic  1.386  0.020  1.386
 6AQ  C06  C05  aromatic  1.390  0.020  1.390
 6AQ  C07  C02  aromatic  1.382  0.020  1.382
 6AQ  C09  C10  aromatic  1.363  0.020  1.363
 6AQ  C09  N08  aromatic  1.372  0.020  1.372
 6AQ  C10  N11  aromatic  1.368  0.020  1.368
 6AQ  N08  C05  single    1.410  0.020  1.410
 6AQ  N08  C12  aromatic  1.358  0.020  1.358
 6AQ  C05  C04  aromatic  1.390  0.020  1.390
 6AQ  C02  F01  single    1.341  0.020  1.341
 6AQ  C02  C03  aromatic  1.381  0.020  1.381
 6AQ  N11  C12  aromatic  1.304  0.020  1.304
 6AQ  C04  C03  aromatic  1.386  0.020  1.386
 6AQ  C10  H1   single    0.930  0.020  1.080
 6AQ  C03  H2   single    0.930  0.020  1.080
 6AQ  C04  H3   single    0.930  0.020  1.080
 6AQ  C06  H4   single    0.930  0.020  1.080
 6AQ  C07  H5   single    0.930  0.020  1.080
 6AQ  C09  H6   single    0.930  0.020  1.080
 6AQ  C12  H7   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
 6AQ  H1   C10  N11  122.04  3.000
 6AQ  H1   C10  C09  127.59  3.000
 6AQ  N11  C10  C09  110.37  3.000
 6AQ  C07  C02  C03  122.03  3.000
 6AQ  C03  C02  F01  118.97  3.000
 6AQ  C07  C02  F01  119.00  3.000
 6AQ  H2   C03  C04  120.50  3.000
 6AQ  H2   C03  C02  120.67  3.000
 6AQ  C04  C03  C02  118.82  3.000
 6AQ  H3   C04  C05  120.52  3.000
 6AQ  H3   C04  C03  119.38  3.000
 6AQ  C05  C04  C03  120.09  3.000
 6AQ  N08  C05  C06  119.98  3.000
 6AQ  N08  C05  C04  119.89  3.000
 6AQ  C06  C05  C04  120.13  3.000
 6AQ  H4   C06  C07  119.38  3.000
 6AQ  H4   C06  C05  120.51  3.000
 6AQ  C07  C06  C05  120.11  3.000
 6AQ  H5   C07  C06  120.54  3.000
 6AQ  H5   C07  C02  120.65  3.000
 6AQ  C06  C07  C02  118.80  3.000
 6AQ  C12  N08  C09  106.81  3.000
 6AQ  C12  N08  C05  126.37  3.000
 6AQ  C09  N08  C05  126.82  3.000
 6AQ  H6   C09  N08  122.39  3.000
 6AQ  H6   C09  C10  132.13  3.000
 6AQ  N08  C09  C10  105.46  3.000
 6AQ  C12  N11  C10  105.55  3.000
 6AQ  H7   C12  N11  126.08  3.000
 6AQ  H7   C12  N08  122.09  3.000
 6AQ  N11  C12  N08  111.82  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
 6AQ  CONST_01  C05  N08  C09  C10  180.00  0.0  0
 6AQ  CONST_02  C12  N08  C09  C10    0.00  0.0  0
 6AQ  CONST_03  N08  C12  N11  C10    0.00  0.0  0
 6AQ  CONST_04  C05  C06  C07  C02    0.00  0.0  0
 6AQ  CONST_05  C05  C04  C03  C02    0.00  0.0  0
 6AQ  CONST_06  C06  C07  C02  C03    0.00  0.0  0
 6AQ  CONST_07  C06  C05  C04  C03    0.00  0.0  0
 6AQ  CONST_08  N08  C05  C04  C03  180.00  0.0  0
 6AQ  CONST_09  C07  C06  C05  C04    0.00  0.0  0
 6AQ  CONST_12  C07  C02  C03  C04    0.00  0.0  0
 6AQ  CONST_13  N11  C12  N08  C05  180.00  0.0  0
 6AQ  CONST_16  N08  C05  C06  C07  180.00  0.0  0
 6AQ  CONST_17  N11  C10  C09  N08    0.00  0.0  0
 6AQ  CONST_18  C12  N11  C10  C09    0.00  0.0  0
 6AQ  CONST_19  N11  C12  N08  C09    0.00  0.0  0
 6AQ  CONST_20  C06  C07  C02  F01  180.00  0.0  0
 6AQ  CONST_21  C04  C03  C02  F01  180.00  0.0  0
 6AQ  CONST_22  H7   C12  N11  C10  180.00  0.0  0
 6AQ  CONST_23  H4   C06  C07  C02  180.00  0.0  0
 6AQ  CONST_24  H3   C04  C03  C02  180.00  0.0  0
 6AQ  CONST_25  H5   C07  C02  C03  180.00  0.0  0
 6AQ  CONST_26  H6   C09  N08  C05    0.00  0.0  0
 6AQ  CONST_27  H2   C03  C04  C05  180.00  0.0  0
 6AQ  CONST_28  H1   C10  C09  N08  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
 6AQ  plan-1  C10  0.020
 6AQ  plan-1  C05  0.020
 6AQ  plan-1  N08  0.020
 6AQ  plan-1  C09  0.020
 6AQ  plan-1  N11  0.020
 6AQ  plan-1  C12  0.020
 6AQ  plan-1  H1   0.020
 6AQ  plan-1  H6   0.020
 6AQ  plan-1  H7   0.020
 6AQ  plan-2  C02  0.020
 6AQ  plan-2  C03  0.020
 6AQ  plan-2  C04  0.020
 6AQ  plan-2  C05  0.020
 6AQ  plan-2  C06  0.020
 6AQ  plan-2  C07  0.020
 6AQ  plan-2  N08  0.020
 6AQ  plan-2  H2   0.020
 6AQ  plan-2  H3   0.020
 6AQ  plan-2  H4   0.020
 6AQ  plan-2  H5   0.020
 6AQ  plan-2  F01  0.020

