# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 23:08:42 2020
#   Inital geometry file: a 78 line input string
#   Ligand name: 1-(4-phenylpiperazin-1-yl)ethan-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N1CCN(CC1)c2ccccc2
#
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
 8RS  8RS  1-(4-phenylpiperazin-1-yl)ethan-1-one  ligand  31  15  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_8RS
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
 8RS  N1   N  NT    0  -0.445  -2.3594  -0.1524   0.3107
 8RS  C4   C  CH2   0  -0.301  -0.2373  -1.1491  -0.3469
 8RS  C5   C  CH2   0  -0.300  -0.3038   1.1686   0.3042
 8RS  C6   C  CH2   0  -0.314  -1.6565   0.9349   0.9586
 8RS  C7   C  CR6   0   0.359   1.8437   0.0392   0.0652
 8RS  C8   C  CR16  0  -0.322   2.6638  -1.0787   0.2776
 8RS  C10  C  CR16  0  -0.286   4.6298   0.1776  -0.3350
 8RS  C1   C  CH3   0  -0.806  -4.2621   1.2759  -0.2570
 8RS  C2   C  C     0   0.516  -3.5653  -0.0642  -0.2940
 8RS  C3   C  CH2   0  -0.311  -1.5904  -1.3807   0.3006
 8RS  N2   N  NT    0  -0.520   0.4698  -0.0556   0.3077
 8RS  C9   C  CR16  0  -0.245   4.0305  -1.0090   0.0749
 8RS  C11  C  CR16  0  -0.244   3.8298   1.2897  -0.5417
 8RS  C12  C  CR16  0  -0.354   2.4538   1.2257  -0.3542
 8RS  O1   O  O     0  -0.507  -4.0856  -1.0255  -0.8476
 8RS  H1   H  HCH2  0   0.261   0.3410  -2.0681  -0.2726
 8RS  H2   H  HCH2  0   0.223  -0.3778  -0.9367  -1.4174
 8RS  H3   H  HCH2  0   0.218  -0.4562   1.5637  -0.7124
 8RS  H4   H  HCH2  0   0.260   0.2198   1.9325   0.8802
 8RS  H5   H  HCH2  0   0.279  -2.2332   1.8548   0.9225
 8RS  H6   H  HCH2  0   0.248  -1.5083   0.6862   2.0144
 8RS  H7   H  HCR6  0   0.259   2.2317  -2.0068   0.6292
 8RS  H8   H  HCR6  0   0.249   5.6998   0.2311  -0.4854
 8RS  H9   H  HCH3  0   0.264  -3.6756   2.0512  -0.7510
 8RS  H10  H  HCH3  0   0.269  -5.2160   1.1910  -0.7709
 8RS  H11  H  HCH3  0   0.267  -4.4495   1.6099   0.7639
 8RS  H12  H  HCH2  0   0.244  -1.4512  -1.7263   1.3300
 8RS  H13  H  HCH2  0   0.268  -2.1318  -2.1498  -0.2427
 8RS  H14  H  HCR6  0   0.252   4.6362  -1.8883   0.2552
 8RS  H15  H  HCR6  0   0.253   4.2718   2.2232  -0.8666
 8RS  H16  H  HCR6  0   0.266   1.8637   2.1105  -0.5507

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
 8RS  C10  C11  aromatic  1.385  0.020  1.385
 8RS  C10  C9   aromatic  1.391  0.020  1.391
 8RS  C11  C12  aromatic  1.390  0.020  1.390
 8RS  C9   C8   aromatic  1.383  0.020  1.383
 8RS  C12  C7   aromatic  1.399  0.020  1.399
 8RS  C8   C7   aromatic  1.403  0.020  1.403
 8RS  C7   N2   single    1.398  0.020  1.398
 8RS  C6   C5   single    1.521  0.020  1.521
 8RS  C6   N1   single    1.448  0.020  1.448
 8RS  N2   C5   single    1.448  0.020  1.448
 8RS  N2   C4   single    1.457  0.020  1.457
 8RS  C3   N1   single    1.449  0.020  1.449
 8RS  C3   C4   single    1.518  0.020  1.518
 8RS  N1   C2   single    1.352  0.020  1.352
 8RS  C2   C1   single    1.511  0.020  1.511
 8RS  C2   O1   double    1.225  0.020  1.225
 8RS  C4   H1   single    0.970  0.020  1.090
 8RS  C4   H2   single    0.970  0.020  1.090
 8RS  C5   H3   single    0.970  0.020  1.090
 8RS  C5   H4   single    0.970  0.020  1.090
 8RS  C6   H5   single    0.970  0.020  1.090
 8RS  C6   H6   single    0.970  0.020  1.090
 8RS  C8   H7   single    0.930  0.020  1.080
 8RS  C10  H8   single    0.930  0.020  1.080
 8RS  C1   H9   single    0.970  0.020  1.090
 8RS  C1   H10  single    0.970  0.020  1.090
 8RS  C1   H11  single    0.970  0.020  1.090
 8RS  C3   H12  single    0.970  0.020  1.090
 8RS  C3   H13  single    0.970  0.020  1.090
 8RS  C9   H14  single    0.930  0.020  1.080
 8RS  C11  H15  single    0.930  0.020  1.080
 8RS  C12  H16  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
 8RS  C3   N1   C2   121.70  3.000
 8RS  C2   N1   C6   125.75  3.000
 8RS  C3   N1   C6   112.46  3.000
 8RS  H2   C4   H1   107.29  3.000
 8RS  H2   C4   N2   110.74  3.000
 8RS  H1   C4   N2   110.18  3.000
 8RS  H2   C4   C3   109.31  3.000
 8RS  H1   C4   C3   108.41  3.000
 8RS  N2   C4   C3   110.82  3.000
 8RS  H4   C5   H3   107.62  3.000
 8RS  H4   C5   N2   109.53  3.000
 8RS  H3   C5   N2   112.30  3.000
 8RS  H4   C5   C6   107.91  3.000
 8RS  H3   C5   C6   109.22  3.000
 8RS  N2   C5   C6   110.13  3.000
 8RS  H6   C6   H5   107.23  3.000
 8RS  H6   C6   C5   109.24  3.000
 8RS  H5   C6   C5   109.13  3.000
 8RS  H6   C6   N1   109.07  3.000
 8RS  H5   C6   N1   111.31  3.000
 8RS  C5   C6   N1   110.78  3.000
 8RS  C12  C7   N2   122.56  3.000
 8RS  N2   C7   C8   119.62  3.000
 8RS  C12  C7   C8   117.80  3.000
 8RS  H7   C8   C9   119.02  3.000
 8RS  H7   C8   C7   119.94  3.000
 8RS  C9   C8   C7   121.02  3.000
 8RS  H8   C10  C11  120.71  3.000
 8RS  H8   C10  C9   120.61  3.000
 8RS  C11  C10  C9   118.68  3.000
 8RS  H11  C1   H10  108.41  3.000
 8RS  H11  C1   H9   107.39  3.000
 8RS  H10  C1   H9   108.26  3.000
 8RS  H11  C1   C2   111.96  3.000
 8RS  H10  C1   C2   108.90  3.000
 8RS  H9   C1   C2   111.81  3.000
 8RS  O1   C2   C1   120.74  3.000
 8RS  O1   C2   N1   121.99  3.000
 8RS  C1   C2   N1   117.27  3.000
 8RS  H13  C3   H12  108.07  3.000
 8RS  H13  C3   C4   109.82  3.000
 8RS  H12  C3   C4   109.63  3.000
 8RS  H13  C3   N1   109.83  3.000
 8RS  H12  C3   N1   109.17  3.000
 8RS  C4   C3   N1   110.29  3.000
 8RS  C7   N2   C5   117.85  3.000
 8RS  C5   N2   C4   111.96  3.000
 8RS  C7   N2   C4   116.72  3.000
 8RS  H14  C9   C10  120.05  3.000
 8RS  H14  C9   C8   119.16  3.000
 8RS  C10  C9   C8   120.78  3.000
 8RS  H15  C11  C12  118.96  3.000
 8RS  H15  C11  C10  120.07  3.000
 8RS  C12  C11  C10  120.96  3.000
 8RS  H16  C12  C11  118.54  3.000
 8RS  H16  C12  C7   120.70  3.000
 8RS  C11  C12  C7   120.76  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
 8RS  CONST_01  C10  C11  C12  C7     0.00   0.0  0
 8RS  CONST_02  C10  C9   C8   C7     0.00   0.0  0
 8RS  CONST_03  C11  C10  C9   C8     0.00   0.0  0
 8RS  CONST_04  C11  C12  C7   C8     0.00   0.0  0
 8RS  CONST_05  C12  C11  C10  C9     0.00   0.0  0
 8RS  CONST_06  C12  C7   C8   C9     0.00   0.0  0
 8RS  CONST_07  C11  C12  C7   N2   180.00   0.0  0
 8RS  CONST_08  C9   C8   C7   N2   180.00   0.0  0
 8RS  CONST_09  H15  C11  C12  C7   180.00   0.0  0
 8RS  CONST_10  H14  C9   C8   C7   180.00   0.0  0
 8RS  CONST_11  H8   C10  C9   C8   180.00   0.0  0
 8RS  CONST_12  H16  C12  C7   C8   180.00   0.0  0
 8RS  CONST_13  H7   C8   C9   C10  180.00   0.0  0
 8RS  CONST_14  C1   C2   N1   C6     0.00   0.0  0
 8RS  CONST_15  O1   C2   N1   C6   180.00   0.0  0
 8RS  CONST_16  C3   N1   C2   C1   180.00   0.0  0
 8RS  CONST_17  O1   C2   N1   C3     0.00   0.0  0
 8RS  Var_01    N2   C5   C6   N1   -55.55  30.0  1
 8RS  Var_02    N2   C4   C3   N1    54.85  30.0  1
 8RS  Var_03    C12  C7   N2   C4   128.78  30.0  3
 8RS  Var_04    C6   C5   N2   C4    56.36  30.0  1
 8RS  Var_05    C6   N1   C3   C4   -55.66  30.0  1
 8RS  Var_06    C3   N1   C6   C5    56.23  30.0  1
 8RS  Var_07    C3   C4   N2   C5   -56.45  30.0  1
 8RS  Var_08    H9   C1   C2   N1    60.93  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
 8RS  plan-1  C7   0.020
 8RS  plan-1  C8   0.020
 8RS  plan-1  C10  0.020
 8RS  plan-1  N2   0.020
 8RS  plan-1  C9   0.020
 8RS  plan-1  C11  0.020
 8RS  plan-1  C12  0.020
 8RS  plan-1  H7   0.020
 8RS  plan-1  H8   0.020
 8RS  plan-1  H14  0.020
 8RS  plan-1  H15  0.020
 8RS  plan-1  H16  0.020
 8RS  plan-2  N1   0.020
 8RS  plan-2  C6   0.020
 8RS  plan-2  C1   0.020
 8RS  plan-2  C2   0.020
 8RS  plan-2  C3   0.020
 8RS  plan-2  O1   0.020

