# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 23:12:54 2020
#   Inital geometry file: a 80 line input string
#   Ligand name: (4-hydroxyphenyl)(4-methylpiperazin-1-yl)methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CC1)C(=O)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
 S46  S46  (4-hydroxyphenyl)(4-methylpiperazin-1-yl)methanone  ligand  32  16  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_S46
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
 S46  C01  C  CH2   0  -0.324  -1.2740  -1.0042   0.6329
 S46  C02  C  CH2   0  -0.267  -2.3327  -1.4701  -0.3553
 S46  N03  N  NT    0  -0.415  -3.6111  -0.8473  -0.0834
 S46  C04  C  CH2   0  -0.280  -3.5000   0.5966  -0.1415
 S46  C05  C  CH2   0  -0.319  -2.4591   1.0890   0.8489
 S46  N06  N  NT    0  -0.455  -1.1771   0.4460   0.6168
 S46  C07  C  CH3   0  -0.518  -4.6457  -1.3396  -0.9637
 S46  C08  C  C     0   0.514  -0.1332   1.1497   0.1234
 S46  O09  O  O     0  -0.492  -0.2264   2.3225  -0.2205
 S46  C10  C  CR6   0  -0.094   1.1919   0.4667   0.0498
 S46  C11  C  CR16  0  -0.258   1.9658   0.6089  -1.0975
 S46  C12  C  CR16  0  -0.247   1.7345  -0.2125   1.1396
 S46  C13  C  CR16  0  -0.328   3.0078  -0.7502   1.0838
 S46  C14  C  CR6   0   0.358   3.7629  -0.6272  -0.0818
 S46  C15  C  CR16  0  -0.376   3.2322   0.0544  -1.1758
 S46  O16  O  OH1   0  -0.625   4.9896  -1.1764  -0.0952
 S46  H1   H  HCH2  0   0.244  -1.5349  -1.3376   1.6413
 S46  H2   H  HCH2  0   0.274  -0.3228  -1.4575   0.3691
 S46  H3   H  HCH2  0   0.195  -1.9808  -1.2580  -1.3809
 S46  H4   H  HCH2  0   0.245  -2.4361  -2.5543  -0.2678
 S46  H6   H  HCH2  0   0.198  -3.2364   0.9509  -1.1537
 S46  H7   H  HCH2  0   0.243  -4.4664   1.0393   0.1120
 S46  H8   H  HCH2  0   0.264  -2.3487   2.1673   0.7780
 S46  H9   H  HCH2  0   0.246  -2.7821   0.8469   1.8660
 S46  H10  H  HCH3  0   0.234  -4.7358  -2.4226  -0.8652
 S46  H11  H  HCH3  0   0.234  -5.6057  -0.8979  -0.6925
 S46  H12  H  HCH3  0   0.194  -4.4599  -1.1122  -2.0249
 S46  H13  H  HCR6  0   0.263   1.5738   1.1457  -1.9519
 S46  H14  H  HCR6  0   0.269   1.1648  -0.3152   2.0552
 S46  H15  H  HCR6  0   0.269   3.4217  -1.2647   1.9416
 S46  H16  H  HCR6  0   0.276   3.8100   0.1577  -2.0874
 S46  H17  H  HOH1  0   0.477   5.4155  -1.0295  -0.9473

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
 S46  O16  C14  single    1.344  0.020  1.344
 S46  C14  C13  aromatic  1.394  0.020  1.394
 S46  C14  C15  aromatic  1.394  0.020  1.394
 S46  C13  C12  aromatic  1.383  0.020  1.383
 S46  C15  C11  aromatic  1.385  0.020  1.385
 S46  C12  C10  aromatic  1.394  0.020  1.394
 S46  C11  C10  aromatic  1.391  0.020  1.391
 S46  C10  C08  single    1.493  0.020  1.493
 S46  C04  C05  single    1.519  0.020  1.519
 S46  C04  N03  single    1.449  0.020  1.449
 S46  C05  N06  single    1.453  0.020  1.453
 S46  C08  N06  single    1.352  0.020  1.352
 S46  C08  O09  double    1.226  0.020  1.226
 S46  N03  C07  single    1.445  0.020  1.445
 S46  N03  C02  single    1.448  0.020  1.448
 S46  N06  C01  single    1.454  0.020  1.454
 S46  C02  C01  single    1.521  0.020  1.521
 S46  C01  H1   single    0.970  0.020  1.090
 S46  C01  H2   single    0.970  0.020  1.090
 S46  C02  H3   single    0.970  0.020  1.090
 S46  C02  H4   single    0.970  0.020  1.090
 S46  C04  H6   single    0.970  0.020  1.090
 S46  C04  H7   single    0.970  0.020  1.090
 S46  C05  H8   single    0.970  0.020  1.090
 S46  C05  H9   single    0.970  0.020  1.090
 S46  C07  H10  single    0.970  0.020  1.090
 S46  C07  H11  single    0.970  0.020  1.090
 S46  C07  H12  single    0.970  0.020  1.090
 S46  C11  H13  single    0.930  0.020  1.080
 S46  C12  H14  single    0.930  0.020  1.080
 S46  C13  H15  single    0.930  0.020  1.080
 S46  C15  H16  single    0.930  0.020  1.080
 S46  O16  H17  single    0.850  0.020  0.980

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
 S46  H2   C01  H1   107.79  3.000
 S46  H2   C01  N06  110.81  3.000
 S46  H1   C01  N06  109.28  3.000
 S46  H2   C01  C02  108.90  3.000
 S46  H1   C01  C02  109.85  3.000
 S46  N06  C01  C02  110.17  3.000
 S46  H4   C02  H3   107.15  3.000
 S46  H4   C02  N03  109.17  3.000
 S46  H3   C02  N03  111.90  3.000
 S46  H4   C02  C01  108.53  3.000
 S46  H3   C02  C01  108.82  3.000
 S46  N03  C02  C01  111.15  3.000
 S46  C07  N03  C04  111.71  3.000
 S46  C07  N03  C02  111.79  3.000
 S46  C04  N03  C02  110.69  3.000
 S46  H7   C04  H6   107.08  3.000
 S46  H7   C04  C05  108.88  3.000
 S46  H6   C04  C05  109.28  3.000
 S46  H7   C04  N03  109.05  3.000
 S46  H6   C04  N03  112.00  3.000
 S46  C05  C04  N03  110.45  3.000
 S46  H9   C05  H8   108.08  3.000
 S46  H9   C05  N06  108.12  3.000
 S46  H8   C05  N06  109.83  3.000
 S46  H9   C05  C04  109.39  3.000
 S46  H8   C05  C04  110.42  3.000
 S46  N06  C05  C04  110.92  3.000
 S46  C08  N06  C05  120.61  3.000
 S46  C08  N06  C01  125.08  3.000
 S46  C05  N06  C01  112.39  3.000
 S46  H12  C07  H11  107.72  3.000
 S46  H12  C07  H10  107.81  3.000
 S46  H11  C07  H10  107.87  3.000
 S46  H12  C07  N03  113.33  3.000
 S46  H11  C07  N03  109.92  3.000
 S46  H10  C07  N03  110.02  3.000
 S46  C10  C08  O09  119.44  3.000
 S46  O09  C08  N06  122.80  3.000
 S46  C10  C08  N06  117.73  3.000
 S46  C12  C10  C11  118.55  3.000
 S46  C11  C10  C08  119.19  3.000
 S46  C12  C10  C08  122.01  3.000
 S46  H13  C11  C15  119.02  3.000
 S46  H13  C11  C10  120.01  3.000
 S46  C15  C11  C10  120.96  3.000
 S46  H14  C12  C13  118.77  3.000
 S46  H14  C12  C10  120.15  3.000
 S46  C13  C12  C10  121.08  3.000
 S46  H15  C13  C14  119.82  3.000
 S46  H15  C13  C12  120.31  3.000
 S46  C14  C13  C12  119.87  3.000
 S46  O16  C14  C15  122.64  3.000
 S46  C15  C14  C13  119.54  3.000
 S46  O16  C14  C13  117.81  3.000
 S46  H16  C15  C14  120.24  3.000
 S46  H16  C15  C11  119.79  3.000
 S46  C14  C15  C11  119.97  3.000
 S46  H17  O16  C14  110.47  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
 S46  CONST_01  C14  C13  C12  C10    0.00   0.0  0
 S46  CONST_02  C14  C15  C11  C10    0.00   0.0  0
 S46  CONST_03  C13  C14  C15  C11    0.00   0.0  0
 S46  CONST_04  C13  C12  C10  C11    0.00   0.0  0
 S46  CONST_05  C15  C14  C13  C12    0.00   0.0  0
 S46  CONST_06  C15  C11  C10  C12    0.00   0.0  0
 S46  CONST_07  C13  C12  C10  C08  180.00   0.0  0
 S46  CONST_08  C15  C11  C10  C08  180.00   0.0  0
 S46  CONST_09  O16  C14  C15  C11  180.00   0.0  0
 S46  CONST_10  O16  C14  C13  C12  180.00   0.0  0
 S46  CONST_12  C10  C08  N06  C05  180.00   0.0  0
 S46  CONST_13  H15  C13  C12  C10  180.00   0.0  0
 S46  CONST_14  H16  C15  C11  C10  180.00   0.0  0
 S46  CONST_15  H14  C12  C10  C11  180.00   0.0  0
 S46  CONST_16  H13  C11  C10  C12  180.00   0.0  0
 S46  CONST_18  O09  C08  N06  C05    0.00   0.0  0
 S46  Var_01    C04  C05  N06  C01  -54.79  30.0  1
 S46  Var_02    C04  N03  C02  C01   58.19  30.0  1
 S46  Var_03    C05  C04  N03  C02  -57.83  30.0  1
 S46  Var_04    C05  N06  C01  C02   54.33  30.0  1
 S46  Var_05    N06  C05  C04  N03   55.83  30.0  1
 S46  Var_06    N06  C01  C02  N03  -55.76  30.0  1
 S46  Var_07    C12  C10  C08  N06  -49.76  30.0  3
 S46  Var_08    H10  C07  N03  C02   57.85  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
 S46  plan-1  C08  0.020
 S46  plan-1  C10  0.020
 S46  plan-1  C11  0.020
 S46  plan-1  C12  0.020
 S46  plan-1  C13  0.020
 S46  plan-1  C14  0.020
 S46  plan-1  C15  0.020
 S46  plan-1  O16  0.020
 S46  plan-1  H13  0.020
 S46  plan-1  H14  0.020
 S46  plan-1  H15  0.020
 S46  plan-1  H16  0.020
 S46  plan-2  C01  0.020
 S46  plan-2  C05  0.020
 S46  plan-2  N06  0.020
 S46  plan-2  C08  0.020
 S46  plan-2  O09  0.020
 S46  plan-2  C10  0.020

