# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 15:46:02 2020
#   Inital geometry file: a 80 line input string
#   Ligand name: 1-[4-(4-hydroxyphenyl)piperazin-1-yl]ethanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N1CCN(CC1)c2ccc(O)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
 54U  54U  1-[4-(4-hydroxyphenyl)piperazin-1-yl]ethanone  ligand  32  16  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_54U
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
 54U  C10  C  CR16  0  -0.300  -2.2163   1.0451  -0.5413
 54U  C13  C  CR16  0  -0.330  -3.4349  -1.2130   0.4791
 54U  C01  C  CH3   0  -0.807   4.6544   1.0705   0.9513
 54U  N03  N  NT    0  -0.446   2.7993   0.0409  -0.2661
 54U  C04  C  CH2   0  -0.303   2.1031  -1.0492  -0.9209
 54U  C05  C  CH2   0  -0.308   0.7124  -1.2268  -0.3347
 54U  N06  N  NT    0  -0.517  -0.0268   0.0152  -0.4182
 54U  C07  C  CH2   0  -0.293   0.6677   1.0954   0.2673
 54U  C08  C  CH2   0  -0.314   2.0605   1.2858  -0.3071
 54U  C09  C  CR6   0   0.324  -1.4152  -0.0488  -0.2003
 54U  C11  C  CR16  0  -0.371  -3.5885   1.0215  -0.3645
 54U  C12  C  CR6   0   0.329  -4.2145  -0.1139   0.1452
 54U  C14  C  CR16  0  -0.333  -2.0555  -1.1751   0.3183
 54U  O15  O  OH1   0  -0.641  -5.5528  -0.1942   0.3282
 54U  O16  O  O     0  -0.508   4.5869  -1.2170   0.2873
 54U  H1   H  HCR6  0   0.262  -1.7646   1.9316  -0.9686
 54U  H2   H  HCR6  0   0.260  -3.9026  -2.1046   0.8781
 54U  H3   H  HCH3  0   0.269   5.6335   0.7885   1.3292
 54U  H4   H  HCH3  0   0.265   4.7805   1.8970   0.2516
 54U  H5   H  HCH3  0   0.266   4.0577   1.4371   1.7875
 54U  H6   H  HCH2  0   0.241   2.0224  -0.8339  -1.9917
 54U  H7   H  HCH2  0   0.256   0.1947  -1.9962  -0.9099
 54U  H8   H  HCH2  0   0.259   0.1187   2.0281   0.1456
 54U  H9   H  HCH2  0   0.218   0.7434   0.8967   1.3477
 54U  H10  H  HCH2  0   0.277   2.5703   2.0609   0.2575
 54U  H11  H  HCH2  0   0.245   1.9834   1.6288  -1.3442
 54U  H12  H  HCR6  0   0.268  -4.1737   1.8905  -0.6450
 54U  H13  H  HCR6  0   0.266  -1.4880  -2.0480   0.6127
 54U  H14  H  HOH1  0   0.471  -5.9765   0.6203   0.0371
 54U  H15  H  HCH2  0   0.267   2.6711  -1.9680  -0.8064
 54U  H16  H  HCH2  0   0.214   0.8037  -1.5927   0.7003
 54U  C02  C  C     0   0.516   4.0156  -0.1332   0.2978

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
 54U  C11  C10  aromatic  1.384  0.020  1.384
 54U  C11  C12  aromatic  1.393  0.020  1.393
 54U  C10  C09  aromatic  1.398  0.020  1.398
 54U  C07  C08  single    1.519  0.020  1.519
 54U  C07  N06  single    1.456  0.020  1.456
 54U  O15  C12  single    1.353  0.020  1.353
 54U  C12  C13  aromatic  1.388  0.020  1.388
 54U  C08  N03  single    1.448  0.020  1.448
 54U  C09  N06  single    1.407  0.020  1.407
 54U  C09  C14  aromatic  1.396  0.020  1.396
 54U  C01  C02  single    1.511  0.020  1.511
 54U  N06  C05  single    1.448  0.020  1.448
 54U  N03  C02  single    1.352  0.020  1.352
 54U  N03  C04  single    1.450  0.020  1.450
 54U  C02  O16  double    1.225  0.020  1.225
 54U  C13  C14  aromatic  1.389  0.020  1.389
 54U  C05  C04  single    1.520  0.020  1.520
 54U  C10  H1   single    0.930  0.020  1.080
 54U  C13  H2   single    0.930  0.020  1.080
 54U  C01  H3   single    0.970  0.020  1.090
 54U  C01  H4   single    0.970  0.020  1.090
 54U  C01  H5   single    0.970  0.020  1.090
 54U  C04  H6   single    0.970  0.020  1.090
 54U  C05  H7   single    0.970  0.020  1.090
 54U  C07  H8   single    0.970  0.020  1.090
 54U  C07  H9   single    0.970  0.020  1.090
 54U  C08  H10  single    0.970  0.020  1.090
 54U  C08  H11  single    0.970  0.020  1.090
 54U  C11  H12  single    0.930  0.020  1.080
 54U  C14  H13  single    0.930  0.020  1.080
 54U  O15  H14  single    0.850  0.020  0.980
 54U  C04  H15  single    0.970  0.020  1.090
 54U  C05  H16  single    0.970  0.020  1.090

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
 54U  H1   C10  C11  118.56  3.000
 54U  H1   C10  C09  119.85  3.000
 54U  C11  C10  C09  121.58  3.000
 54U  H2   C13  C14  119.60  3.000
 54U  H2   C13  C12  119.86  3.000
 54U  C14  C13  C12  120.54  3.000
 54U  H5   C01  H4   107.49  3.000
 54U  H5   C01  H3   108.27  3.000
 54U  H4   C01  H3   108.40  3.000
 54U  H5   C01  C02  111.59  3.000
 54U  H4   C01  C02  112.03  3.000
 54U  H3   C01  C02  108.93  3.000
 54U  C08  N03  C04  112.87  3.000
 54U  C04  N03  C02  121.58  3.000
 54U  C08  N03  C02  125.55  3.000
 54U  H15  C04  H6   107.92  3.000
 54U  H15  C04  C05  109.81  3.000
 54U  H6   C04  C05  109.44  3.000
 54U  H15  C04  N03  109.71  3.000
 54U  H6   C04  N03  109.22  3.000
 54U  C05  C04  N03  110.68  3.000
 54U  H16  C05  H7   107.48  3.000
 54U  H16  C05  N06  112.43  3.000
 54U  H7   C05  N06  109.40  3.000
 54U  H16  C05  C04  108.99  3.000
 54U  H7   C05  C04  108.26  3.000
 54U  N06  C05  C04  110.17  3.000
 54U  C09  N06  C07  115.57  3.000
 54U  C09  N06  C05  117.13  3.000
 54U  C07  N06  C05  111.46  3.000
 54U  H9   C07  H8   107.39  3.000
 54U  H9   C07  C08  109.31  3.000
 54U  H8   C07  C08  108.22  3.000
 54U  H9   C07  N06  111.16  3.000
 54U  H8   C07  N06  110.02  3.000
 54U  C08  C07  N06  110.64  3.000
 54U  H11  C08  H10  107.57  3.000
 54U  H11  C08  C07  109.44  3.000
 54U  H10  C08  C07  108.87  3.000
 54U  H11  C08  N03  109.39  3.000
 54U  H10  C08  N03  111.06  3.000
 54U  C07  C08  N03  110.45  3.000
 54U  C14  C09  N06  123.16  3.000
 54U  C14  C09  C10  117.34  3.000
 54U  N06  C09  C10  119.48  3.000
 54U  H12  C11  C12  120.34  3.000
 54U  H12  C11  C10  119.23  3.000
 54U  C12  C11  C10  120.41  3.000
 54U  O15  C12  C11  122.84  3.000
 54U  O15  C12  C13  118.42  3.000
 54U  C11  C12  C13  118.75  3.000
 54U  H13  C14  C09  120.77  3.000
 54U  H13  C14  C13  117.86  3.000
 54U  C09  C14  C13  121.37  3.000
 54U  H14  O15  C12  110.13  3.000
 54U  O16  C02  N03  122.00  3.000
 54U  O16  C02  C01  120.74  3.000
 54U  N03  C02  C01  117.27  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
 54U  CONST_01  C13  C12  C11  C10     0.00   0.0  0
 54U  CONST_02  C13  C14  C09  C10     0.00   0.0  0
 54U  CONST_03  C12  C11  C10  C09     0.00   0.0  0
 54U  CONST_04  C12  C13  C14  C09     0.00   0.0  0
 54U  CONST_05  C14  C09  C10  C11     0.00   0.0  0
 54U  CONST_06  C14  C13  C12  C11     0.00   0.0  0
 54U  CONST_07  N06  C09  C14  C13   180.00   0.0  0
 54U  CONST_08  C11  C10  C09  N06   180.00   0.0  0
 54U  CONST_09  O15  C12  C11  C10   180.00   0.0  0
 54U  CONST_10  O15  C12  C13  C14   180.00   0.0  0
 54U  CONST_11  H13  C14  C09  C10   180.00   0.0  0
 54U  CONST_12  H12  C11  C12  C13   180.00   0.0  0
 54U  CONST_13  H1   C10  C09  N06     0.00   0.0  0
 54U  CONST_14  H2   C13  C14  C09   180.00   0.0  0
 54U  CONST_15  C08  N03  C02  C01     0.00   0.0  0
 54U  CONST_16  C04  N03  C02  C01   180.00   0.0  0
 54U  CONST_17  O16  C02  N03  C04     0.00   0.0  0
 54U  CONST_18  O16  C02  N03  C08   180.00   0.0  0
 54U  Var_01    C07  N06  C09  C10    58.97  30.0  2
 54U  Var_02    N06  C07  C08  N03   -54.89  30.0  1
 54U  Var_03    N06  C05  C04  N03    55.65  30.0  1
 54U  Var_04    C07  C08  N03  C04    54.63  30.0  1
 54U  Var_05    C08  C07  N06  C05    57.51  30.0  1
 54U  Var_06    C08  N03  C04  C05   -55.14  30.0  1
 54U  Var_07    H3   C01  C02  N03  -178.21  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
 54U  plan-1  C10  0.020
 54U  plan-1  C13  0.020
 54U  plan-1  N06  0.020
 54U  plan-1  C09  0.020
 54U  plan-1  C11  0.020
 54U  plan-1  C12  0.020
 54U  plan-1  C14  0.020
 54U  plan-1  O15  0.020
 54U  plan-1  H1   0.020
 54U  plan-1  H2   0.020
 54U  plan-1  H12  0.020
 54U  plan-1  H13  0.020
 54U  plan-2  C01  0.020
 54U  plan-2  N03  0.020
 54U  plan-2  C04  0.020
 54U  plan-2  C08  0.020
 54U  plan-2  O16  0.020
 54U  plan-2  C02  0.020

