# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 17:23:01 2020
#   Inital geometry file: a 78 line input string
#   Ligand name: [3,4-bis(fluoranyl)phenyl]-(4-methylpiperazin-1-yl)methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CC1)C(=O)c2ccc(F)c(F)c2
#
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
 ELQ  ELQ  '[3,4-bis(fluoranyl)phenyl]-(4-methylpiperazin-1-yl)methanone'  ligand  31  17  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_ELQ
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
 ELQ  C10  C  CR6   0  -0.079  -0.8440   0.4397   0.3524
 ELQ  C13  C  CR6   0   0.400  -3.3805  -0.6549   0.2158
 ELQ  C15  C  CR16  0  -0.421  -1.6577   0.7155  -0.7425
 ELQ  C03  C  CH2   0  -0.281   3.8249   0.6622  -0.1981
 ELQ  C04  C  CH2   0  -0.319   2.8622   0.9957   0.9277
 ELQ  C06  C  CH2   0  -0.323   1.6557  -1.0549   0.4869
 ELQ  C07  C  CH2   0  -0.268   2.6424  -1.3594  -0.6295
 ELQ  C08  C  C     0   0.524   0.4786   1.1374   0.4529
 ELQ  C11  C  CR16  0  -0.247  -1.3174  -0.3684   1.3799
 ELQ  C12  C  CR16  0  -0.395  -2.5919  -0.9136   1.3164
 ELQ  C14  C  CR6   0   0.411  -2.9115   0.1499  -0.8098
 ELQ  F16  F  F     0  -0.303  -3.6979   0.3789  -1.8651
 ELQ  F17  F  F     0  -0.301  -4.6075  -1.1725   0.1248
 ELQ  N02  N  NT    0  -0.415   3.9379  -0.7738  -0.3576
 ELQ  N05  N  NT    0  -0.452   1.5662   0.3810   0.6950
 ELQ  O09  O  O     0  -0.485   0.5116   2.3566   0.3500
 ELQ  H1   H  HCR6  0   0.296  -1.3188   1.3535  -1.5489
 ELQ  H2   H  HCH3  0   0.235   5.8814  -0.7081  -1.1133
 ELQ  H3   H  HCH3  0   0.235   5.0127  -2.2104  -1.4254
 ELQ  H4   H  HCH3  0   0.195   4.6394  -0.7621  -2.3742
 ELQ  H5   H  HCH2  0   0.200   3.4861   1.1562  -1.1259
 ELQ  H6   H  HCH2  0   0.245   4.8071   1.0740   0.0455
 ELQ  H7   H  HCH2  0   0.249   3.2585   0.6116   1.8726
 ELQ  H8   H  HCH2  0   0.267   2.7485   2.0715   1.0241
 ELQ  H9   H  HCH2  0   0.275   0.6861  -1.4665   0.2212
 ELQ  H10  H  HCH2  0   0.248   1.9803  -1.5341   1.4148
 ELQ  H11  H  HCH2  0   0.247   2.7475  -2.4436  -0.7116
 ELQ  H12  H  HCH2  0   0.197   2.2199  -1.0009  -1.5854
 ELQ  H13  H  HCR6  0   0.284  -0.6996  -0.5754   2.2440
 ELQ  H14  H  HCR6  0   0.299  -2.9715  -1.5344   2.1171
 ELQ  C01  C  CH3   0  -0.518   4.9071  -1.1261  -1.3701

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
 ELQ  O09  C08  double    1.224  0.020  1.224
 ELQ  C11  C12  aromatic  1.388  0.020  1.388
 ELQ  C11  C10  aromatic  1.390  0.020  1.390
 ELQ  C08  C10  single    1.499  0.020  1.499
 ELQ  C08  N05  single    1.347  0.020  1.347
 ELQ  C12  C13  aromatic  1.378  0.020  1.378
 ELQ  C03  C04  single    1.518  0.020  1.518
 ELQ  C03  N02  single    1.449  0.020  1.449
 ELQ  C10  C15  aromatic  1.392  0.020  1.392
 ELQ  C13  F17  single    1.335  0.020  1.335
 ELQ  C13  C14  aromatic  1.385  0.020  1.385
 ELQ  C04  N05  single    1.453  0.020  1.453
 ELQ  C15  C14  aromatic  1.377  0.020  1.377
 ELQ  N05  C06  single    1.454  0.020  1.454
 ELQ  C14  F16  single    1.336  0.020  1.336
 ELQ  C07  N02  single    1.448  0.020  1.448
 ELQ  C07  C06  single    1.521  0.020  1.521
 ELQ  N02  C01  single    1.445  0.020  1.445
 ELQ  C15  H1   single    0.930  0.020  1.080
 ELQ  C01  H2   single    0.970  0.020  1.090
 ELQ  C01  H3   single    0.970  0.020  1.090
 ELQ  C01  H4   single    0.970  0.020  1.090
 ELQ  C03  H5   single    0.970  0.020  1.090
 ELQ  C03  H6   single    0.970  0.020  1.090
 ELQ  C04  H7   single    0.970  0.020  1.090
 ELQ  C04  H8   single    0.970  0.020  1.090
 ELQ  C06  H9   single    0.970  0.020  1.090
 ELQ  C06  H10  single    0.970  0.020  1.090
 ELQ  C07  H11  single    0.970  0.020  1.090
 ELQ  C07  H12  single    0.970  0.020  1.090
 ELQ  C11  H13  single    0.930  0.020  1.080
 ELQ  C12  H14  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
 ELQ  C11  C10  C08  121.43  3.000
 ELQ  C08  C10  C15  118.45  3.000
 ELQ  C11  C10  C15  119.84  3.000
 ELQ  F17  C13  C14  119.08  3.000
 ELQ  C14  C13  C12  120.43  3.000
 ELQ  F17  C13  C12  120.50  3.000
 ELQ  H1   C15  C14  119.38  3.000
 ELQ  H1   C15  C10  121.31  3.000
 ELQ  C14  C15  C10  119.30  3.000
 ELQ  H6   C03  H5   107.14  3.000
 ELQ  H6   C03  N02  109.14  3.000
 ELQ  H5   C03  N02  112.01  3.000
 ELQ  H6   C03  C04  108.77  3.000
 ELQ  H5   C03  C04  109.28  3.000
 ELQ  N02  C03  C04  110.41  3.000
 ELQ  H8   C04  H7   108.00  3.000
 ELQ  H8   C04  N05  109.86  3.000
 ELQ  H7   C04  N05  108.23  3.000
 ELQ  H8   C04  C03  110.47  3.000
 ELQ  H7   C04  C03  109.49  3.000
 ELQ  N05  C04  C03  110.72  3.000
 ELQ  H10  C06  H9   107.84  3.000
 ELQ  H10  C06  N05  109.24  3.000
 ELQ  H9   C06  N05  110.75  3.000
 ELQ  H10  C06  C07  110.03  3.000
 ELQ  H9   C06  C07  108.89  3.000
 ELQ  N05  C06  C07  110.05  3.000
 ELQ  H12  C07  H11  107.09  3.000
 ELQ  H12  C07  N02  111.93  3.000
 ELQ  H11  C07  N02  109.24  3.000
 ELQ  H12  C07  C06  108.78  3.000
 ELQ  H11  C07  C06  108.44  3.000
 ELQ  N02  C07  C06  111.21  3.000
 ELQ  O09  C08  N05  123.56  3.000
 ELQ  N05  C08  C10  117.60  3.000
 ELQ  O09  C08  C10  118.80  3.000
 ELQ  H13  C11  C12  119.06  3.000
 ELQ  H13  C11  C10  120.46  3.000
 ELQ  C12  C11  C10  120.48  3.000
 ELQ  H14  C12  C11  120.92  3.000
 ELQ  H14  C12  C13  119.86  3.000
 ELQ  C11  C12  C13  119.22  3.000
 ELQ  F16  C14  C15  120.28  3.000
 ELQ  F16  C14  C13  119.02  3.000
 ELQ  C15  C14  C13  120.70  3.000
 ELQ  C07  N02  C03  110.59  3.000
 ELQ  C07  N02  C01  111.71  3.000
 ELQ  C03  N02  C01  111.77  3.000
 ELQ  C08  N05  C06  125.36  3.000
 ELQ  C06  N05  C04  112.69  3.000
 ELQ  C08  N05  C04  120.76  3.000
 ELQ  H4   C01  H3   107.81  3.000
 ELQ  H4   C01  H2   107.77  3.000
 ELQ  H3   C01  H2   107.83  3.000
 ELQ  H4   C01  N02  113.29  3.000
 ELQ  H3   C01  N02  110.05  3.000
 ELQ  H2   C01  N02  109.91  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
 ELQ  CONST_01  C13  C12  C11  C10     0.00   0.0  0
 ELQ  CONST_02  C13  C14  C15  C10     0.00   0.0  0
 ELQ  CONST_03  C12  C11  C10  C15     0.00   0.0  0
 ELQ  CONST_04  C12  C13  C14  C15     0.00   0.0  0
 ELQ  CONST_05  C14  C13  C12  C11     0.00   0.0  0
 ELQ  CONST_06  C14  C15  C10  C11     0.00   0.0  0
 ELQ  CONST_07  F16  C14  C15  C10   180.00   0.0  0
 ELQ  CONST_08  F17  C13  C14  C15   180.00   0.0  0
 ELQ  CONST_09  C12  C11  C10  C08   180.00   0.0  0
 ELQ  CONST_10  C14  C15  C10  C08   180.00   0.0  0
 ELQ  CONST_11  F17  C13  C12  C11   180.00   0.0  0
 ELQ  CONST_12  F16  C14  C13  C12   180.00   0.0  0
 ELQ  CONST_13  C04  N05  C08  C10   180.00   0.0  0
 ELQ  CONST_15  H14  C12  C11  C10   180.00   0.0  0
 ELQ  CONST_16  H13  C11  C12  C13   180.00   0.0  0
 ELQ  CONST_17  H1   C15  C14  C13   180.00   0.0  0
 ELQ  CONST_18  O09  C08  N05  C04     0.00   0.0  0
 ELQ  Var_01    C06  N05  C04  C03    54.70  30.0  1
 ELQ  Var_02    C06  C07  N02  C03   -58.42  30.0  1
 ELQ  Var_03    C07  N02  C03  C04    58.23  30.0  1
 ELQ  Var_04    C07  C06  N05  C04   -54.06  30.0  1
 ELQ  Var_05    N05  C04  C03  N02   -55.97  30.0  1
 ELQ  Var_06    N05  C06  C07  N02    55.54  30.0  1
 ELQ  Var_07    N05  C08  C10  C15  -130.32  30.0  2
 ELQ  Var_08    H2   C01  N02  C03    58.04  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
 ELQ  plan-1  C10  0.020
 ELQ  plan-1  C13  0.020
 ELQ  plan-1  C15  0.020
 ELQ  plan-1  C08  0.020
 ELQ  plan-1  C11  0.020
 ELQ  plan-1  C12  0.020
 ELQ  plan-1  C14  0.020
 ELQ  plan-1  F16  0.020
 ELQ  plan-1  F17  0.020
 ELQ  plan-1  H1   0.020
 ELQ  plan-1  H13  0.020
 ELQ  plan-1  H14  0.020
 ELQ  plan-2  C10  0.020
 ELQ  plan-2  C04  0.020
 ELQ  plan-2  C06  0.020
 ELQ  plan-2  C08  0.020
 ELQ  plan-2  N05  0.020
 ELQ  plan-2  O09  0.020

