# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 22:20:12 2020
#   Inital geometry file: a 86 line input string
#   Ligand name: 1-[4-(4-methoxyphenyl)piperazin-1-yl]ethan-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)N2CCN(CC2)C(C)=O
#
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
 T8P  T8P  1-[4-(4-methoxyphenyl)piperazin-1-yl]ethan-1-one  ligand  35  17  .  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_T8P
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
 T8P  N1   N  NT    0  -0.446  -3.1942   0.0941  -0.3039
 T8P  C4   C  CR6   0   0.326   1.0159  -0.0991  -0.1956
 T8P  C5   C  CR16  0  -0.330   1.6269  -1.2320   0.3491
 T8P  C6   C  CR16  0  -0.334   3.0004  -1.2928   0.5260
 T8P  C7   C  CH2   0  -0.307  -1.1395  -1.2290  -0.3206
 T8P  C8   C  CH2   0  -0.303  -2.5197  -1.0289  -0.9249
 T8P  C10  C  CH2   0  -0.293  -1.0422   1.1060   0.2272
 T8P  N    N  NT    0  -0.518  -0.3681  -0.0079  -0.4238
 T8P  C    C  CH3   0  -0.434   5.9883   0.7212   0.0761
 T8P  C1   C  CR6   0   0.357   3.8128  -0.2154   0.1856
 T8P  C11  C  C     0   0.516  -4.4168  -0.0371   0.2579
 T8P  C12  C  CH3   0  -0.807  -5.0295   1.1968   0.8790
 T8P  C2   C  CR16  0  -0.371   3.2178   0.9235  -0.3531
 T8P  C3   C  CR16  0  -0.302   1.8450   0.9677  -0.5451
 T8P  C9   C  CH2   0  -0.314  -2.4225   1.3183  -0.3687
 T8P  O1   O  O     0  -0.508  -5.0142  -1.1067   0.2696
 T8P  H5   H  HCR6  0   0.267   1.0386  -2.0880   0.6518
 T8P  H6   H  HCR6  0   0.259   3.4459  -2.1854   0.9477
 T8P  H7   H  HCH2  0   0.214  -1.2487  -1.5701   0.7210
 T8P  H8   H  HCH2  0   0.256  -0.6370  -2.0234  -0.8747
 T8P  H9   H  HCH2  0   0.267  -3.1127  -1.9297  -0.7948
 T8P  H10  H  HCH2  0   0.241  -2.4224  -0.8414  -1.9994
 T8P  H13  H  HCH2  0   0.218  -1.1366   0.9341   1.3109
 T8P  H14  H  HCH2  0   0.259  -0.4671   2.0209   0.0924
 T8P  H2   H  HCH3  0   0.257   6.9972   0.4170   0.3443
 T8P  H1   H  HCH3  0   0.224   5.9644   0.9510  -0.9928
 T8P  H    H  HCH3  0   0.224   5.7357   1.6274   0.6338
 T8P  H17  H  HCH3  0   0.266  -5.1408   2.0058   0.1563
 T8P  H15  H  HCH3  0   0.269  -6.0135   0.9452   1.2657
 T8P  H16  H  HCH3  0   0.265  -4.4245   1.5748   1.7040
 T8P  H3   H  HCR6  0   0.276   3.8040   1.7839  -0.6470
 T8P  H4   H  HCR6  0   0.261   1.4187   1.8563  -0.9941
 T8P  H11  H  HCH2  0   0.245  -2.3241   1.6299  -1.4138
 T8P  H12  H  HCH2  0   0.277  -2.9178   2.1224   0.1673
 T8P  O    O  O2    0  -0.477   5.1392  -0.3572   0.4059

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
 T8P  O    C    single    1.412  0.020  1.412
 T8P  C1   O    single    1.352  0.020  1.352
 T8P  C2   C1   aromatic  1.393  0.020  1.393
 T8P  C3   C2   aromatic  1.387  0.020  1.387
 T8P  C4   C3   aromatic  1.396  0.020  1.396
 T8P  C4   C5   aromatic  1.398  0.020  1.398
 T8P  C5   C6   aromatic  1.386  0.020  1.386
 T8P  C6   C1   aromatic  1.392  0.020  1.392
 T8P  N    C4   single    1.406  0.020  1.406
 T8P  C7   N    single    1.448  0.020  1.448
 T8P  C8   C7   single    1.520  0.020  1.520
 T8P  N1   C8   single    1.450  0.020  1.450
 T8P  N1   C9   single    1.449  0.020  1.449
 T8P  C9   C10  single    1.518  0.020  1.518
 T8P  C10  N    single    1.456  0.020  1.456
 T8P  C11  N1   single    1.352  0.020  1.352
 T8P  C11  O1   double    1.225  0.020  1.225
 T8P  C12  C11  single    1.511  0.020  1.511
 T8P  C5   H5   single    0.930  0.020  1.080
 T8P  C6   H6   single    0.930  0.020  1.080
 T8P  C7   H7   single    0.970  0.020  1.090
 T8P  C7   H8   single    0.970  0.020  1.090
 T8P  C8   H9   single    0.970  0.020  1.090
 T8P  C8   H10  single    0.970  0.020  1.090
 T8P  C10  H13  single    0.970  0.020  1.090
 T8P  C10  H14  single    0.970  0.020  1.090
 T8P  C    H2   single    0.970  0.020  1.090
 T8P  C    H1   single    0.970  0.020  1.090
 T8P  C    H    single    0.970  0.020  1.090
 T8P  C12  H17  single    0.970  0.020  1.090
 T8P  C12  H15  single    0.970  0.020  1.090
 T8P  C12  H16  single    0.970  0.020  1.090
 T8P  C2   H3   single    0.930  0.020  1.080
 T8P  C3   H4   single    0.930  0.020  1.080
 T8P  C9   H11  single    0.970  0.020  1.090
 T8P  C9   H12  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
 T8P  C9   N1   C11  125.62  3.000
 T8P  C11  N1   C8   121.57  3.000
 T8P  C9   N1   C8   112.81  3.000
 T8P  C3   C4   N    119.65  3.000
 T8P  N    C4   C5   123.11  3.000
 T8P  C3   C4   C5   117.23  3.000
 T8P  H5   C5   C6   117.93  3.000
 T8P  H5   C5   C4   120.84  3.000
 T8P  C6   C5   C4   121.23  3.000
 T8P  H6   C6   C1   119.55  3.000
 T8P  H6   C6   C5   119.57  3.000
 T8P  C1   C6   C5   120.88  3.000
 T8P  H8   C7   H7   107.48  3.000
 T8P  H8   C7   N    109.41  3.000
 T8P  H7   C7   N    112.42  3.000
 T8P  H8   C7   C8   108.19  3.000
 T8P  H7   C7   C8   109.07  3.000
 T8P  N    C7   C8   110.15  3.000
 T8P  H10  C8   H9   107.94  3.000
 T8P  H10  C8   C7   109.39  3.000
 T8P  H9   C8   C7   109.81  3.000
 T8P  H10  C8   N1   109.20  3.000
 T8P  H9   C8   N1   109.70  3.000
 T8P  C7   C8   N1   110.74  3.000
 T8P  H14  C10  H13  107.35  3.000
 T8P  H14  C10  C9   108.30  3.000
 T8P  H13  C10  C9   109.27  3.000
 T8P  H14  C10  N    110.06  3.000
 T8P  H13  C10  N    111.12  3.000
 T8P  C9   C10  N    110.64  3.000
 T8P  C10  N    C7   111.51  3.000
 T8P  C10  N    C4   115.66  3.000
 T8P  C7   N    C4   117.27  3.000
 T8P  H    C    H1   108.62  3.000
 T8P  H    C    H2   108.69  3.000
 T8P  H1   C    H2   108.67  3.000
 T8P  H    C    O    112.01  3.000
 T8P  H1   C    O    112.07  3.000
 T8P  H2   C    O    106.67  3.000
 T8P  C2   C1   O    124.59  3.000
 T8P  C2   C1   C6   118.56  3.000
 T8P  O    C1   C6   116.85  3.000
 T8P  O1   C11  C12  120.74  3.000
 T8P  C12  C11  N1   117.28  3.000
 T8P  O1   C11  N1   121.99  3.000
 T8P  H16  C12  H15  108.27  3.000
 T8P  H16  C12  H17  107.50  3.000
 T8P  H15  C12  H17  108.37  3.000
 T8P  H16  C12  C11  111.65  3.000
 T8P  H15  C12  C11  108.92  3.000
 T8P  H17  C12  C11  112.00  3.000
 T8P  H3   C2   C3   118.26  3.000
 T8P  H3   C2   C1   121.58  3.000
 T8P  C3   C2   C1   120.15  3.000
 T8P  H4   C3   C2   118.24  3.000
 T8P  H4   C3   C4   119.81  3.000
 T8P  C2   C3   C4   121.94  3.000
 T8P  H12  C9   H11  107.54  3.000
 T8P  H12  C9   C10  108.93  3.000
 T8P  H11  C9   C10  109.43  3.000
 T8P  H12  C9   N1   111.14  3.000
 T8P  H11  C9   N1   109.33  3.000
 T8P  C10  C9   N1   110.40  3.000
 T8P  C1   O    C    118.16  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
 T8P  CONST_01  C1   C2   C3   C4      0.00   0.0  0
 T8P  CONST_02  C1   C6   C5   C4      0.00   0.0  0
 T8P  CONST_03  C2   C3   C4   C5      0.00   0.0  0
 T8P  CONST_04  C2   C1   C6   C5      0.00   0.0  0
 T8P  CONST_05  C3   C4   C5   C6      0.00   0.0  0
 T8P  CONST_06  C3   C2   C1   C6      0.00   0.0  0
 T8P  CONST_07  N    C4   C5   C6    180.00   0.0  0
 T8P  CONST_08  C2   C3   C4   N     180.00   0.0  0
 T8P  CONST_09  O    C1   C6   C5    180.00   0.0  0
 T8P  CONST_10  C3   C2   C1   O     180.00   0.0  0
 T8P  CONST_11  H3   C2   C3   C4    180.00   0.0  0
 T8P  CONST_12  H6   C6   C5   C4    180.00   0.0  0
 T8P  CONST_13  H4   C3   C4   C5    180.00   0.0  0
 T8P  CONST_14  H5   C5   C4   N       0.00   0.0  0
 T8P  CONST_15  O1   C11  N1   C8      0.00   0.0  0
 T8P  CONST_16  C12  C11  N1   C8    180.00   0.0  0
 T8P  CONST_17  C9   N1   C11  C12     0.00   0.0  0
 T8P  CONST_18  O1   C11  N1   C9    180.00   0.0  0
 T8P  Var_01    N    C7   C8   N1    -55.54  30.0  1
 T8P  Var_02    N    C10  C9   N1     55.02  30.0  1
 T8P  Var_03    C8   C7   N    C4   -165.91  30.0  1
 T8P  Var_04    C9   C10  N    C4    165.12  30.0  1
 T8P  Var_05    C7   N    C4   C5    -11.80  30.0  3
 T8P  Var_06    C9   N1   C8   C7     55.20  30.0  1
 T8P  Var_07    C10  C9   N1   C8    -54.78  30.0  1
 T8P  Var_08    C2   C1   O    C       0.31  30.0  1
 T8P  Var_09    H17  C12  C11  N1     58.81  30.0  3
 T8P  Var_10    H2   C    O    C1    178.91  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
 T8P  plan-1  C4   0.020
 T8P  plan-1  C5   0.020
 T8P  plan-1  C6   0.020
 T8P  plan-1  N    0.020
 T8P  plan-1  C1   0.020
 T8P  plan-1  C2   0.020
 T8P  plan-1  C3   0.020
 T8P  plan-1  H5   0.020
 T8P  plan-1  H6   0.020
 T8P  plan-1  H3   0.020
 T8P  plan-1  H4   0.020
 T8P  plan-1  O    0.020
 T8P  plan-2  N1   0.020
 T8P  plan-2  C8   0.020
 T8P  plan-2  C11  0.020
 T8P  plan-2  C12  0.020
 T8P  plan-2  C9   0.020
 T8P  plan-2  O1   0.020

