# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 18:27:04 2020
#   Inital geometry file: a 79 line input string
#   Ligand name: 1-(2-ethoxyphenyl)piperazine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOc1ccccc1N2CCNCC2
#
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
 H04  H04  1-(2-ethoxyphenyl)piperazine  ligand  33  15  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_H04
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
 H04  N1   N  NT    0  -0.490   0.9731   0.1779  -0.2700
 H04  C4   C  CR16  0  -0.389  -2.6036   1.0711   0.0294
 H04  C5   C  CR16  0  -0.262  -2.5719   2.4446  -0.1996
 H04  C6   C  CR16  0  -0.277  -1.3703   3.0751  -0.4582
 H04  C7   C  CR16  0  -0.329  -0.1922   2.3329  -0.4677
 H04  C8   C  CR6   0   0.232  -0.1923   0.9613  -0.2410
 H04  C10  C  CH2   0  -0.316   3.1322  -0.4039  -1.2184
 H04  C1   C  CH3   0  -0.678  -2.2416  -3.1843   0.5598
 H04  C2   C  CH2   0  -0.187  -2.5864  -1.7197   0.4286
 H04  C3   C  CR6   0   0.355  -1.4328   0.3244  -0.0056
 H04  C9   C  CH2   0  -0.311   2.1011   0.7017  -1.0175
 H04  N2   N  NH1   0  -0.581   3.5769  -1.0217   0.0195
 H04  C11  C  CH2   0  -0.320   2.4402  -1.4357   0.8252
 H04  C12  C  CH2   0  -0.304   1.4043  -0.3398   1.0252
 H04  H1   H  HCR6  0   0.274  -3.5573   0.5952   0.2129
 H04  H2   H  HCR6  0   0.251  -3.4958   3.0079  -0.1801
 H04  H3   H  HCR6  0   0.248  -1.3350   4.1412  -0.6401
 H04  H4   H  HCR6  0   0.260   0.7442   2.8418  -0.6564
 H04  H5   H  HCH2  0   0.219   2.6969  -1.1816  -1.8543
 H04  H6   H  HCH2  0   0.237   3.9977  -0.0026  -1.7492
 H04  H7   H  HCH3  0   0.233  -1.8217  -3.5800  -0.3650
 H04  H8   H  HCH3  0   0.234  -1.5267  -3.3527   1.3653
 H04  H9   H  HCH3  0   0.235  -3.1442  -3.7506   0.7876
 H04  H10  H  HCH2  0   0.221  -3.3093  -1.5679  -0.3807
 H04  H11  H  HCH2  0   0.221  -3.0476  -1.3526   1.3522
 H04  H12  H  HCH2  0   0.243   1.7551   1.0636  -1.9883
 H04  H13  H  HCH2  0   0.199   2.5856   1.5499  -0.5052
 H04  H14  H  HNH1  0   0.340   4.1271  -0.3513   0.5451
 H04  H16  H  HCH2  0   0.219   1.9588  -2.2862   0.3322
 H04  H17  H  HCH2  0   0.235   2.7973  -1.7845   1.7959
 H04  H18  H  HCH2  0   0.201   1.8371   0.4695   1.6370
 H04  H19  H  HCH2  0   0.250   0.5532  -0.7398   1.5733
 H04  O1   O  O2    0  -0.462  -1.3873  -1.0108   0.1609

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
 H04  C5   C4   aromatic  1.393  0.020  1.393
 H04  C5   C6   aromatic  1.381  0.020  1.381
 H04  C4   C3   aromatic  1.389  0.020  1.389
 H04  C2   C1   single    1.510  0.020  1.510
 H04  C2   O1   single    1.419  0.020  1.419
 H04  C6   C7   aromatic  1.392  0.020  1.392
 H04  C3   O1   single    1.346  0.020  1.346
 H04  C3   C8   aromatic  1.414  0.020  1.414
 H04  C7   C8   aromatic  1.390  0.020  1.390
 H04  C8   N1   single    1.404  0.020  1.404
 H04  N1   C12  single    1.460  0.020  1.460
 H04  N1   C9   single    1.451  0.020  1.451
 H04  C12  C11  single    1.521  0.020  1.521
 H04  C9   C10  single    1.525  0.020  1.525
 H04  C11  N2   single    1.453  0.020  1.453
 H04  C10  N2   single    1.453  0.020  1.453
 H04  C4   H1   single    0.930  0.020  1.080
 H04  C5   H2   single    0.930  0.020  1.080
 H04  C6   H3   single    0.930  0.020  1.080
 H04  C7   H4   single    0.930  0.020  1.080
 H04  C10  H5   single    0.970  0.020  1.090
 H04  C10  H6   single    0.970  0.020  1.090
 H04  C1   H7   single    0.970  0.020  1.090
 H04  C1   H8   single    0.970  0.020  1.090
 H04  C1   H9   single    0.970  0.020  1.090
 H04  C2   H10  single    0.970  0.020  1.090
 H04  C2   H11  single    0.970  0.020  1.090
 H04  C9   H12  single    0.970  0.020  1.090
 H04  C9   H13  single    0.970  0.020  1.090
 H04  N2   H14  single    0.890  0.020  1.040
 H04  C11  H16  single    0.970  0.020  1.090
 H04  C11  H17  single    0.970  0.020  1.090
 H04  C12  H18  single    0.970  0.020  1.090
 H04  C12  H19  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
 H04  C12  N1   C9   110.82  3.000
 H04  C9   N1   C8   117.02  3.000
 H04  C12  N1   C8   115.12  3.000
 H04  H1   C4   C3   120.73  3.000
 H04  H1   C4   C5   118.81  3.000
 H04  C3   C4   C5   120.45  3.000
 H04  H2   C5   C6   120.56  3.000
 H04  H2   C5   C4   119.39  3.000
 H04  C6   C5   C4   120.05  3.000
 H04  H3   C6   C7   119.76  3.000
 H04  H3   C6   C5   120.64  3.000
 H04  C7   C6   C5   119.60  3.000
 H04  H4   C7   C8   119.50  3.000
 H04  H4   C7   C6   118.85  3.000
 H04  C8   C7   C6   121.65  3.000
 H04  C3   C8   C7   118.13  3.000
 H04  C7   C8   N1   123.15  3.000
 H04  C3   C8   N1   118.69  3.000
 H04  H6   C10  H5   107.09  3.000
 H04  H6   C10  N2   109.14  3.000
 H04  H5   C10  N2   108.33  3.000
 H04  H6   C10  C9   109.48  3.000
 H04  H5   C10  C9   108.82  3.000
 H04  N2   C10  C9   113.76  3.000
 H04  H9   C1   H8   107.97  3.000
 H04  H9   C1   H7   107.93  3.000
 H04  H8   C1   H7   108.55  3.000
 H04  H9   C1   C2   109.45  3.000
 H04  H8   C1   C2   111.33  3.000
 H04  H7   C1   C2   111.49  3.000
 H04  H11  C2   H10  107.37  3.000
 H04  H11  C2   O1   110.34  3.000
 H04  H10  C2   O1   110.43  3.000
 H04  H11  C2   C1   110.35  3.000
 H04  H10  C2   C1   110.43  3.000
 H04  O1   C2   C1   107.94  3.000
 H04  O1   C3   C8   115.95  3.000
 H04  C8   C3   C4   120.10  3.000
 H04  O1   C3   C4   123.95  3.000
 H04  H13  C9   H12  107.29  3.000
 H04  H13  C9   C10  108.76  3.000
 H04  H12  C9   C10  109.71  3.000
 H04  H13  C9   N1   112.32  3.000
 H04  H12  C9   N1   109.35  3.000
 H04  C10  C9   N1   109.38  3.000
 H04  H14  N2   C11  108.99  3.000
 H04  H14  N2   C10  109.06  3.000
 H04  C11  N2   C10  110.73  3.000
 H04  H17  C11  H16  107.23  3.000
 H04  H17  C11  C12  109.63  3.000
 H04  H16  C11  C12  108.63  3.000
 H04  H17  C11  N2   109.16  3.000
 H04  H16  C11  N2   108.40  3.000
 H04  C12  C11  N2   113.59  3.000
 H04  H19  C12  H18  107.28  3.000
 H04  H19  C12  C11  109.51  3.000
 H04  H18  C12  C11  109.53  3.000
 H04  H19  C12  N1   110.25  3.000
 H04  H18  C12  N1   110.36  3.000
 H04  C11  C12  N1   109.87  3.000
 H04  C3   O1   C2   119.36  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
 H04  CONST_01  C7   C6   C5   C4      0.00   0.0  0
 H04  CONST_02  C7   C8   C3   C4      0.00   0.0  0
 H04  CONST_03  C8   C3   C4   C5      0.00   0.0  0
 H04  CONST_04  C8   C7   C6   C5      0.00   0.0  0
 H04  CONST_05  C3   C4   C5   C6      0.00   0.0  0
 H04  CONST_06  C3   C8   C7   C6      0.00   0.0  0
 H04  CONST_07  C4   C3   C8   N1    180.00   0.0  0
 H04  CONST_08  C6   C7   C8   N1    180.00   0.0  0
 H04  CONST_09  O1   C3   C8   N1      0.00   0.0  0
 H04  CONST_10  O1   C3   C4   C5    180.00   0.0  0
 H04  CONST_11  O1   C3   C8   C7    180.00   0.0  0
 H04  CONST_12  H4   C7   C8   N1      0.00   0.0  0
 H04  CONST_13  H3   C6   C5   C4    180.00   0.0  0
 H04  CONST_14  H1   C4   C5   C6    180.00   0.0  0
 H04  CONST_15  H2   C5   C6   C7    180.00   0.0  0
 H04  Var_01    N2   C11  C12  N1     54.72  30.0  1
 H04  Var_02    N2   C10  C9   N1    -55.58  30.0  1
 H04  Var_03    C12  N1   C8   C7    110.24  30.0  2
 H04  Var_04    C11  C12  N1   C8    165.74  30.0  1
 H04  Var_05    C10  C9   N1   C8   -166.55  30.0  1
 H04  Var_06    C12  C11  N2   C10   -50.58  30.0  1
 H04  Var_07    C11  N2   C10  C9     51.07  30.0  1
 H04  Var_08    H10  C2   O1   C3     58.87  30.0  1
 H04  Var_09    H7   C1   C2   O1    -61.88  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
 H04  plan-1  N1  0.020
 H04  plan-1  C4  0.020
 H04  plan-1  C5  0.020
 H04  plan-1  C6  0.020
 H04  plan-1  C7  0.020
 H04  plan-1  C8  0.020
 H04  plan-1  C3  0.020
 H04  plan-1  H1  0.020
 H04  plan-1  H2  0.020
 H04  plan-1  H3  0.020
 H04  plan-1  H4  0.020
 H04  plan-1  O1  0.020

