# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 01:44:58 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: 1-[4-(pyridin-4-yl)piperazin-1-yl]ethan-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N1CCN(CC1)c2ccncc2
#
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
 8TV  8TV  1-[4-(pyridin-4-yl)piperazin-1-yl]ethan-1-one  ligand  30  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 PERFECT
;

data_comp_8TV
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
 8TV  N1   N  NT    0  -0.444  -2.3586   0.1058  -0.4059
 8TV  N3   N  N     0  -0.431   4.6501  -0.1417   0.3329
 8TV  C4   C  CH2   0  -0.294  -0.3087  -1.1946  -0.1413
 8TV  C5   C  CH2   0  -0.299  -0.2650   1.2257   0.1541
 8TV  C6   C  CH2   0  -0.315  -1.5923   1.3198  -0.5778
 8TV  C7   C  CR6   0   0.481   1.8281  -0.0274  -0.0172
 8TV  C8   C  CR16  0  -0.413   2.6340   1.1269   0.0102
 8TV  C10  C  CR16  0  -0.076   3.8922  -1.2326   0.3193
 8TV  C1   C  CH3   0  -0.805  -4.2521  -1.2382   0.3601
 8TV  C2   C  C     0   0.516  -3.5588   0.0963   0.2172
 8TV  C3   C  CH2   0  -0.321  -1.6322  -1.0516  -0.8746
 8TV  N2   N  NT    0  -0.525   0.4730   0.0271  -0.2214
 8TV  C9   C  CR16  0  -0.076   3.9986   1.0082   0.1787
 8TV  C11  C  CR16  0  -0.424   2.5195  -1.2401   0.1582
 8TV  O1   O  O     0  -0.504  -4.0759   1.1220   0.6408
 8TV  H1   H  HCH2  0   0.236  -0.4919  -1.4805   0.9033
 8TV  H2   H  HCH2  0   0.266   0.2295  -2.0105  -0.6189
 8TV  H3   H  HCH2  0   0.268   0.3046   2.1160  -0.0968
 8TV  H4   H  HCH2  0   0.237  -0.4413   1.2410   1.2374
 8TV  H5   H  HCH2  0   0.251  -1.4140   1.4791  -1.6458
 8TV  H6   H  HCH2  0   0.274  -2.1494   2.1719  -0.1993
 8TV  H7   H  HCR6  0   0.272   2.2282   2.1194  -0.1143
 8TV  H8   H  HCR6  0   0.257   4.4046  -2.1794   0.4563
 8TV  H9   H  HCH3  0   0.265  -3.6683  -1.9419   0.9544
 8TV  H10  H  HCH3  0   0.270  -5.2079  -1.0871   0.8552
 8TV  H11  H  HCH3  0   0.267  -4.4371  -1.7024  -0.6092
 8TV  H12  H  HCH2  0   0.284  -2.2053  -1.9642  -0.7413
 8TV  H13  H  HCH2  0   0.254  -1.4427  -0.9413  -1.9470
 8TV  H14  H  HCR6  0   0.257   4.6018   1.9101   0.1892
 8TV  H15  H  HCR6  0   0.273   2.0141  -2.1937   0.1870

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
 8TV  C10  N3   aromatic  1.328  0.020  1.328
 8TV  C10  C11  aromatic  1.382  0.020  1.382
 8TV  N3   C9   aromatic  1.331  0.020  1.331
 8TV  C11  C7   aromatic  1.407  0.020  1.407
 8TV  C9   C8   aromatic  1.380  0.020  1.380
 8TV  C4   N2   single    1.453  0.020  1.453
 8TV  C4   C3   single    1.520  0.020  1.520
 8TV  C7   C8   aromatic  1.408  0.020  1.408
 8TV  C7   N2   single    1.371  0.020  1.371
 8TV  N2   C5   single    1.457  0.020  1.457
 8TV  C3   N1   single    1.445  0.020  1.445
 8TV  C6   C5   single    1.519  0.020  1.519
 8TV  C6   N1   single    1.446  0.020  1.446
 8TV  N1   C2   single    1.352  0.020  1.352
 8TV  C2   C1   single    1.511  0.020  1.511
 8TV  C2   O1   double    1.224  0.020  1.224
 8TV  C4   H1   single    0.970  0.020  1.090
 8TV  C4   H2   single    0.970  0.020  1.090
 8TV  C5   H3   single    0.970  0.020  1.090
 8TV  C5   H4   single    0.970  0.020  1.090
 8TV  C6   H5   single    0.970  0.020  1.090
 8TV  C6   H6   single    0.970  0.020  1.090
 8TV  C8   H7   single    0.930  0.020  1.080
 8TV  C10  H8   single    0.930  0.020  1.080
 8TV  C1   H9   single    0.970  0.020  1.090
 8TV  C1   H10  single    0.970  0.020  1.090
 8TV  C1   H11  single    0.970  0.020  1.090
 8TV  C3   H12  single    0.970  0.020  1.090
 8TV  C3   H13  single    0.970  0.020  1.090
 8TV  C9   H14  single    0.930  0.020  1.080
 8TV  C11  H15  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
 8TV  C3   N1   C2   126.17  3.000
 8TV  C2   N1   C6   122.08  3.000
 8TV  C3   N1   C6   111.57  3.000
 8TV  C9   N3   C10  115.41  3.000
 8TV  H2   C4   H1   107.74  3.000
 8TV  H2   C4   N2   109.90  3.000
 8TV  H1   C4   N2   111.17  3.000
 8TV  H2   C4   C3   106.83  3.000
 8TV  H1   C4   C3   109.76  3.000
 8TV  N2   C4   C3   111.28  3.000
 8TV  H4   C5   H3   107.50  3.000
 8TV  H4   C5   N2   110.32  3.000
 8TV  H3   C5   N2   110.43  3.000
 8TV  H4   C5   C6   109.53  3.000
 8TV  H3   C5   C6   107.23  3.000
 8TV  N2   C5   C6   111.69  3.000
 8TV  H6   C6   H5   108.02  3.000
 8TV  H6   C6   C5   109.21  3.000
 8TV  H5   C6   C5   109.69  3.000
 8TV  H6   C6   N1   110.21  3.000
 8TV  H5   C6   N1   108.94  3.000
 8TV  C5   C6   N1   110.73  3.000
 8TV  C11  C7   N2   122.57  3.000
 8TV  N2   C7   C8   122.40  3.000
 8TV  C11  C7   C8   115.02  3.000
 8TV  H7   C8   C9   117.70  3.000
 8TV  H7   C8   C7   122.44  3.000
 8TV  C9   C8   C7   119.86  3.000
 8TV  H8   C10  C11  118.61  3.000
 8TV  H8   C10  N3   116.48  3.000
 8TV  C11  C10  N3   124.91  3.000
 8TV  H11  C1   H10  108.35  3.000
 8TV  H11  C1   H9   107.49  3.000
 8TV  H10  C1   H9   108.19  3.000
 8TV  H11  C1   C2   111.71  3.000
 8TV  H10  C1   C2   108.90  3.000
 8TV  H9   C1   C2   112.08  3.000
 8TV  O1   C2   C1   120.90  3.000
 8TV  O1   C2   N1   121.90  3.000
 8TV  C1   C2   N1   117.20  3.000
 8TV  H13  C3   H12  107.24  3.000
 8TV  H13  C3   C4   109.35  3.000
 8TV  H12  C3   C4   108.74  3.000
 8TV  H13  C3   N1   108.92  3.000
 8TV  H12  C3   N1   111.60  3.000
 8TV  C4   C3   N1   110.90  3.000
 8TV  C7   N2   C5   119.66  3.000
 8TV  C5   N2   C4   113.90  3.000
 8TV  C7   N2   C4   119.35  3.000
 8TV  H14  C9   C8   118.65  3.000
 8TV  H14  C9   N3   116.42  3.000
 8TV  C8   C9   N3   124.93  3.000
 8TV  H15  C11  C10  117.82  3.000
 8TV  H15  C11  C7   122.32  3.000
 8TV  C10  C11  C7   119.86  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
 8TV  CONST_01  C7   C11  C10  N3     0.00   0.0  0
 8TV  CONST_02  C7   C8   C9   N3     0.00   0.0  0
 8TV  CONST_03  C10  N3   C9   C8     0.00   0.0  0
 8TV  CONST_04  C10  C11  C7   C8     0.00   0.0  0
 8TV  CONST_05  C11  C10  N3   C9     0.00   0.0  0
 8TV  CONST_06  C11  C7   C8   C9     0.00   0.0  0
 8TV  CONST_07  N2   C7   C11  C10  180.00   0.0  0
 8TV  CONST_08  C9   C8   C7   N2   180.00   0.0  0
 8TV  CONST_09  H15  C11  C10  N3   180.00   0.0  0
 8TV  CONST_10  H7   C8   C9   N3   180.00   0.0  0
 8TV  CONST_11  H8   C10  C11  C7   180.00   0.0  0
 8TV  CONST_12  H14  C9   C8   C7   180.00   0.0  0
 8TV  CONST_13  C1   C2   N1   C6   180.00   0.0  0
 8TV  CONST_14  O1   C2   N1   C6     0.00   0.0  0
 8TV  CONST_15  C3   N1   C2   C1     0.00   0.0  0
 8TV  CONST_16  O1   C2   N1   C3   180.00   0.0  0
 8TV  Var_01    N2   C4   C3   N1   -53.75  30.0  1
 8TV  Var_02    N2   C5   C6   N1    53.05  30.0  1
 8TV  Var_03    C11  C7   N2   C4     5.48  30.0  2
 8TV  Var_04    C6   C5   N2   C4   -50.41  30.0  1
 8TV  Var_05    C6   N1   C3   C4    58.32  30.0  1
 8TV  Var_06    C3   C4   N2   C5    50.56  30.0  1
 8TV  Var_07    C3   N1   C6   C5   -57.85  30.0  1
 8TV  Var_08    H9   C1   C2   N1    61.65  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
 8TV  plan-1  N3   0.020
 8TV  plan-1  C7   0.020
 8TV  plan-1  C8   0.020
 8TV  plan-1  C10  0.020
 8TV  plan-1  N2   0.020
 8TV  plan-1  C9   0.020
 8TV  plan-1  C11  0.020
 8TV  plan-1  H7   0.020
 8TV  plan-1  H8   0.020
 8TV  plan-1  H14  0.020
 8TV  plan-1  H15  0.020
 8TV  plan-2  N1   0.020
 8TV  plan-2  C6   0.020
 8TV  plan-2  C1   0.020
 8TV  plan-2  C2   0.020
 8TV  plan-2  C3   0.020
 8TV  plan-2  O1   0.020

