# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 16:07:52 2021
#   Inital geometry file: a 78 line input string
#   Ligand name: 1-[4-(4-chlorophenyl)piperazin-1-yl]ethan-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N1CCN(CC1)c2ccc(Cl)cc2
#
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
 WNY  WNY  1-[4-(4-chlorophenyl)piperazin-1-yl]ethan-1-one  ligand  31  16  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_WNY
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
 WNY  C10  C   CR6   0   0.250  -34.3000  22.0865  -0.3113
 WNY  C13  C   CR6   0  -0.043  -34.4394  21.7424  -3.0974
 WNY  C15  C   CR16  0  -0.168  -33.2275  21.6056  -2.4414
 WNY  C01  C   CH3   0  -0.766  -35.0045  21.8560   6.0835
 WNY  C05  C   C     0  -0.251  -33.1040  23.0959   3.0450
 WNY  C06  C   C     0  -0.332  -32.9639  22.3555   1.7278
 WNY  C08  C   C     0  -0.151  -35.4186  22.2045   1.8729
 WNY  C09  C   C     0  -0.399  -35.0920  21.6417   3.2448
 WNY  C11  C   CR16  0  -0.276  -35.5142  22.2268  -1.0066
 WNY  C12  C   CR16  0  -0.239  -35.5818  22.0515  -2.3774
 WNY  C16  C   CR16  0  -0.291  -33.1586  21.7699  -1.0688
 WNY  N04  N   NR6   0  -0.426  -34.0795  22.4447   3.9040
 WNY  N07  N   NR6   0  -0.524  -34.2335  22.2552   1.0449
 WNY  O03  O   O     0  -0.417  -33.1763  23.3601   5.7459
 WNY  CL1  CL  CL    0  -0.194  -34.5279  21.5281  -4.8189
 WNY  H1   H   HCR6  0   0.306  -32.3296  21.3551  -2.9904
 WNY  H2   H   HCH3  0   0.294  -34.7775  22.0108   7.1351
 WNY  H3   H   HCH3  0   0.186  -36.0246  22.1981   5.9015
 WNY  H4   H   HCH3  0   0.297  -34.9795  20.7866   5.8715
 WNY  H5   H   H     0   0.246  -32.1292  23.1072   3.5252
 WNY  H6   H   H     0   0.204  -33.3884  24.1352   2.8531
 WNY  H7   H   H     0   0.239  -32.5079  21.3712   1.8992
 WNY  H8   H   H     0   0.292  -32.2606  22.9257   1.1180
 WNY  H9   H   H     0   0.253  -35.8901  23.1892   1.9784
 WNY  H10  H   H     0   0.135  -36.1603  21.5417   1.4234
 WNY  H11  H   H     0   0.232  -36.0115  21.6374   3.8271
 WNY  H12  H   H     0   0.208  -34.7691  20.6006   3.1426
 WNY  H13  H   HCR6  0   0.290  -36.4206  22.5014  -0.4853
 WNY  H14  H   HCR6  0   0.266  -36.5326  22.1675  -2.8797
 WNY  H15  H   HCR6  0   0.248  -32.1999  21.6234  -0.5915
 WNY  C02  C   C     0   0.530  -34.0114  22.6195   5.2422

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
 WNY  CL1  C13  single    1.737  0.020  1.737
 WNY  C13  C15  aromatic  1.385  0.020  1.385
 WNY  C13  C12  aromatic  1.385  0.020  1.385
 WNY  C15  C16  aromatic  1.384  0.020  1.384
 WNY  C12  C11  aromatic  1.384  0.020  1.384
 WNY  C16  C10  aromatic  1.406  0.020  1.406
 WNY  C11  C10  aromatic  1.406  0.020  1.406
 WNY  C10  N07  single    1.368  0.020  1.368
 WNY  N07  C06  single    1.445  0.020  1.445
 WNY  N07  C08  single    1.447  0.020  1.447
 WNY  C06  C05  single    1.518  0.020  1.518
 WNY  C08  C09  single    1.518  0.020  1.518
 WNY  C05  N04  single    1.454  0.020  1.454
 WNY  C09  N04  single    1.451  0.020  1.451
 WNY  N04  C02  single    1.351  0.020  1.351
 WNY  C02  O03  double    1.225  0.020  1.225
 WNY  C02  C01  single    1.509  0.020  1.509
 WNY  C15  H1   single    0.930  0.020  1.080
 WNY  C01  H2   single    0.970  0.020  1.090
 WNY  C01  H3   single    0.970  0.020  1.090
 WNY  C01  H4   single    0.970  0.020  1.090
 WNY  C05  H5   single    0.970  0.020  1.090
 WNY  C05  H6   single    0.970  0.020  1.090
 WNY  C06  H7   single    0.970  0.020  1.090
 WNY  C06  H8   single    0.970  0.020  1.090
 WNY  C08  H9   single    0.970  0.020  1.090
 WNY  C08  H10  single    0.970  0.020  1.090
 WNY  C09  H11  single    0.970  0.020  1.090
 WNY  C09  H12  single    0.970  0.020  1.090
 WNY  C11  H13  single    0.930  0.020  1.080
 WNY  C12  H14  single    0.930  0.020  1.080
 WNY  C16  H15  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
 WNY  N07  C10  C16  121.49  3.000
 WNY  N07  C10  C11  121.32  3.000
 WNY  C16  C10  C11  117.19  3.000
 WNY  CL1  C13  C12  120.04  3.000
 WNY  C12  C13  C15  119.84  3.000
 WNY  CL1  C13  C15  120.12  3.000
 WNY  H1   C15  C16  119.30  3.000
 WNY  H1   C15  C13  120.59  3.000
 WNY  C16  C15  C13  120.10  3.000
 WNY  H4   C01  H3   107.24  3.000
 WNY  H4   C01  H2   108.84  3.000
 WNY  H3   C01  H2   108.18  3.000
 WNY  H4   C01  C02  111.88  3.000
 WNY  H3   C01  C02  111.33  3.000
 WNY  H2   C01  C02  109.26  3.000
 WNY  H6   C05  H5   107.50  3.000
 WNY  H6   C05  N04  110.77  3.000
 WNY  H5   C05  N04  110.21  3.000
 WNY  H6   C05  C06  109.58  3.000
 WNY  H5   C05  C06  107.81  3.000
 WNY  N04  C05  C06  110.87  3.000
 WNY  H8   C06  H7   106.73  3.000
 WNY  H8   C06  N07  109.78  3.000
 WNY  H7   C06  N07  112.11  3.000
 WNY  H8   C06  C05  106.83  3.000
 WNY  H7   C06  C05  109.88  3.000
 WNY  N07  C06  C05  111.28  3.000
 WNY  H10  C08  H9   107.02  3.000
 WNY  H10  C08  N07  110.01  3.000
 WNY  H9   C08  N07  112.07  3.000
 WNY  H10  C08  C09  107.05  3.000
 WNY  H9   C08  C09  109.77  3.000
 WNY  N07  C08  C09  110.73  3.000
 WNY  H12  C09  H11  107.18  3.000
 WNY  H12  C09  N04  111.28  3.000
 WNY  H11  C09  N04  110.41  3.000
 WNY  H12  C09  C08  109.36  3.000
 WNY  H11  C09  C08  107.65  3.000
 WNY  N04  C09  C08  110.82  3.000
 WNY  H13  C11  C12  117.97  3.000
 WNY  H13  C11  C10  120.72  3.000
 WNY  C12  C11  C10  121.30  3.000
 WNY  H14  C12  C11  119.31  3.000
 WNY  H14  C12  C13  120.50  3.000
 WNY  C11  C12  C13  120.19  3.000
 WNY  H15  C16  C15  117.77  3.000
 WNY  H15  C16  C10  120.84  3.000
 WNY  C15  C16  C10  121.37  3.000
 WNY  C09  N04  C05  116.60  3.000
 WNY  C09  N04  C02  123.83  3.000
 WNY  C05  N04  C02  119.56  3.000
 WNY  C08  N07  C06  116.86  3.000
 WNY  C08  N07  C10  121.54  3.000
 WNY  C06  N07  C10  121.31  3.000
 WNY  O03  C02  N04  121.33  3.000
 WNY  O03  C02  C01  121.70  3.000
 WNY  N04  C02  C01  116.97  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
 WNY  CONST_01  C13  C15  C16  C10    0.00   0.0  0
 WNY  CONST_02  C13  C12  C11  C10    0.00   0.0  0
 WNY  CONST_03  C11  C12  C13  C15    0.00   0.0  0
 WNY  CONST_04  C11  C10  C16  C15    0.00   0.0  0
 WNY  CONST_05  C16  C15  C13  C12    0.00   0.0  0
 WNY  CONST_06  C16  C10  C11  C12    0.00   0.0  0
 WNY  CONST_07  N07  C10  C16  C15  180.00   0.0  0
 WNY  CONST_08  N07  C10  C11  C12  180.00   0.0  0
 WNY  CONST_09  CL1  C13  C12  C11  180.00   0.0  0
 WNY  CONST_10  CL1  C13  C15  C16  180.00   0.0  0
 WNY  CONST_11  H1   C15  C16  C10  180.00   0.0  0
 WNY  CONST_12  H14  C12  C11  C10  180.00   0.0  0
 WNY  CONST_13  H15  C16  C15  C13  180.00   0.0  0
 WNY  CONST_14  H13  C11  C12  C13  180.00   0.0  0
 WNY  CONST_15  C05  N04  C02  C01  180.00   0.0  0
 WNY  CONST_16  C09  N04  C02  C01    0.00   0.0  0
 WNY  CONST_17  O03  C02  N04  C05    0.00   0.0  0
 WNY  CONST_18  O03  C02  N04  C09  180.00   0.0  0
 WNY  Var_01    C05  C06  N07  C10  156.02  30.0  1
 WNY  Var_02    C09  C08  N07  C10  147.89  30.0  1
 WNY  Var_03    C08  C09  N04  C05  -31.21  30.0  1
 WNY  Var_04    C16  C10  N07  C06   11.31  30.0  3
 WNY  Var_05    C09  N04  C05  C06  -24.61  30.0  1
 WNY  Var_06    N07  C06  C05  N04   57.27  30.0  1
 WNY  Var_07    N07  C08  C09  N04   58.48  30.0  1
 WNY  Var_08    H2   C01  C02  N04  174.50  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
 WNY  plan-1  C10  0.020
 WNY  plan-1  C13  0.020
 WNY  plan-1  C15  0.020
 WNY  plan-1  C11  0.020
 WNY  plan-1  C12  0.020
 WNY  plan-1  C16  0.020
 WNY  plan-1  N07  0.020
 WNY  plan-1  CL1  0.020
 WNY  plan-1  H1   0.020
 WNY  plan-1  H13  0.020
 WNY  plan-1  H14  0.020
 WNY  plan-1  H15  0.020
 WNY  plan-2  C01  0.020
 WNY  plan-2  C05  0.020
 WNY  plan-2  C09  0.020
 WNY  plan-2  N04  0.020
 WNY  plan-2  O03  0.020
 WNY  plan-2  C02  0.020

