# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 03:00:15 2020
#   Inital geometry file: a 82 line input string
#   Ligand name: 6-(4-acetylpiperazin-1-yl)pyridine-3-carbonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N1CCN(CC1)c2ccc(cn2)C#N
#
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
 8TS  8TS  6-(4-acetylpiperazin-1-yl)pyridine-3-carbonitrile  ligand  31  17  .  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_8TS
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
 8TS  N1   N  NT    0  -0.449   2.8351  -0.0310  -0.4115
 8TS  N3   N  NS    0  -0.267  -6.1336   0.2805  -1.2230
 8TS  C4   C  CH2   0  -0.334   1.0854  -1.2514   0.7725
 8TS  C5   C  CH2   0  -0.322   1.0296   1.1496   0.7326
 8TS  C6   C  CH2   0  -0.313   2.0116   1.1635  -0.4331
 8TS  C7   C  CR6   0   0.570  -1.0469  -0.0844   0.3035
 8TS  C8   C  CR16  0  -0.399  -1.7807  -1.2842   0.1219
 8TS  C10  C  CR6   0  -0.128  -3.6836   0.0427  -0.4811
 8TS  C1   C  CH3   0  -0.809   4.8969   1.2856  -0.3529
 8TS  C2   C  C     0   0.522   4.1877  -0.0481  -0.3508
 8TS  C3   C  CH2   0  -0.302   2.0665  -1.2615  -0.3938
 8TS  N2   N  NT    0  -0.489   0.2433  -0.0717   0.7088
 8TS  C9   C  CR16  0  -0.118  -3.0895  -1.2102  -0.2694
 8TS  C11  C  CSP   0   0.032  -5.0335   0.1723  -0.8906
 8TS  C12  C  CR16  0  -0.022  -2.8885   1.1659  -0.2724
 8TS  N4   N  N     0  -0.474  -1.6291   1.1063   0.0997
 8TS  O1   O  O     0  -0.504   4.8200  -1.0952  -0.3004
 8TS  H1   H  HCH2  0   0.280   0.5006  -2.1657   0.7687
 8TS  H2   H  HCH2  0   0.266   1.6367  -1.2312   1.7165
 8TS  H3   H  HCH2  0   0.256   1.5810   1.1861   1.6764
 8TS  H4   H  HCH2  0   0.286   0.3791   2.0165   0.6856
 8TS  H5   H  HCH2  0   0.283   2.6223   2.0605  -0.3780
 8TS  H6   H  HCH2  0   0.253   1.4561   1.2026  -1.3759
 8TS  H7   H  HCR6  0   0.285  -1.3430  -2.2563   0.2841
 8TS  H8   H  HCH3  0   0.267   4.6507   1.8779  -1.2344
 8TS  H9   H  HCH3  0   0.266   4.6379   1.8817   0.5228
 8TS  H10  H  HCH3  0   0.271   5.9700   1.1146  -0.3429
 8TS  H11  H  HCH2  0   0.250   1.5139  -1.3567  -1.3346
 8TS  H12  H  HCH2  0   0.275   2.7368  -2.1121  -0.3099
 8TS  H13  H  HCR6  0   0.287  -3.6594  -2.1181  -0.4147
 8TS  H14  H  HCR6  0   0.281  -3.3014   2.1581  -0.4200

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
 8TS  N3   C11  triple    1.154  0.020  1.154
 8TS  C11  C10  single    1.417  0.020  1.417
 8TS  C12  C10  aromatic  1.392  0.020  1.392
 8TS  C12  N4   aromatic  1.315  0.020  1.315
 8TS  C10  C9   aromatic  1.403  0.020  1.403
 8TS  N4   C7   aromatic  1.341  0.020  1.341
 8TS  C9   C8   aromatic  1.368  0.020  1.368
 8TS  C7   C8   aromatic  1.418  0.020  1.418
 8TS  C7   N2   single    1.352  0.020  1.352
 8TS  C5   N2   single    1.453  0.020  1.453
 8TS  C5   C6   single    1.524  0.020  1.524
 8TS  N2   C4   single    1.451  0.020  1.451
 8TS  C4   C3   single    1.524  0.020  1.524
 8TS  C6   N1   single    1.451  0.020  1.451
 8TS  N1   C3   single    1.451  0.020  1.451
 8TS  N1   C2   single    1.354  0.020  1.354
 8TS  C1   C2   single    1.511  0.020  1.511
 8TS  C2   O1   double    1.224  0.020  1.224
 8TS  C4   H1   single    0.970  0.020  1.090
 8TS  C4   H2   single    0.970  0.020  1.090
 8TS  C5   H3   single    0.970  0.020  1.090
 8TS  C5   H4   single    0.970  0.020  1.090
 8TS  C6   H5   single    0.970  0.020  1.090
 8TS  C6   H6   single    0.970  0.020  1.090
 8TS  C8   H7   single    0.930  0.020  1.080
 8TS  C1   H8   single    0.970  0.020  1.090
 8TS  C1   H9   single    0.970  0.020  1.090
 8TS  C1   H10  single    0.970  0.020  1.090
 8TS  C3   H11  single    0.970  0.020  1.090
 8TS  C3   H12  single    0.970  0.020  1.090
 8TS  C9   H13  single    0.930  0.020  1.080
 8TS  C12  H14  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
 8TS  C3   N1   C2   121.20  3.000
 8TS  C2   N1   C6   125.30  3.000
 8TS  C3   N1   C6   113.44  3.000
 8TS  H2   C4   H1   106.87  3.000
 8TS  H2   C4   N2   108.40  3.000
 8TS  H1   C4   N2   111.84  3.000
 8TS  H2   C4   C3   109.65  3.000
 8TS  H1   C4   C3   109.79  3.000
 8TS  N2   C4   C3   110.21  3.000
 8TS  H4   C5   H3   108.25  3.000
 8TS  H4   C5   N2   110.28  3.000
 8TS  H3   C5   N2   108.37  3.000
 8TS  H4   C5   C6   110.23  3.000
 8TS  H3   C5   C6   109.56  3.000
 8TS  N2   C5   C6   110.11  3.000
 8TS  H6   C6   H5   107.41  3.000
 8TS  H6   C6   C5   109.38  3.000
 8TS  H5   C6   C5   109.32  3.000
 8TS  H6   C6   N1   109.28  3.000
 8TS  H5   C6   N1   111.10  3.000
 8TS  C5   C6   N1   110.29  3.000
 8TS  N4   C7   N2   116.83  3.000
 8TS  N2   C7   C8   122.68  3.000
 8TS  N4   C7   C8   120.47  3.000
 8TS  H7   C8   C9   118.69  3.000
 8TS  H7   C8   C7   122.23  3.000
 8TS  C9   C8   C7   119.07  3.000
 8TS  C12  C10  C11  120.92  3.000
 8TS  C12  C10  C9   117.14  3.000
 8TS  C11  C10  C9   121.94  3.000
 8TS  H10  C1   H9   108.25  3.000
 8TS  H10  C1   H8   108.42  3.000
 8TS  H9   C1   H8   107.38  3.000
 8TS  H10  C1   C2   108.94  3.000
 8TS  H9   C1   C2   111.72  3.000
 8TS  H8   C1   C2   112.01  3.000
 8TS  O1   C2   C1   120.85  3.000
 8TS  O1   C2   N1   121.90  3.000
 8TS  C1   C2   N1   117.25  3.000
 8TS  H12  C3   H11  108.03  3.000
 8TS  H12  C3   C4   110.08  3.000
 8TS  H11  C3   C4   109.46  3.000
 8TS  H12  C3   N1   109.77  3.000
 8TS  H11  C3   N1   109.30  3.000
 8TS  C4   C3   N1   110.16  3.000
 8TS  C7   N2   C5   121.95  3.000
 8TS  C5   N2   C4   111.64  3.000
 8TS  C7   N2   C4   124.00  3.000
 8TS  H13  C9   C10  120.42  3.000
 8TS  H13  C9   C8   119.80  3.000
 8TS  C10  C9   C8   119.78  3.000
 8TS  C10  C11  N3   180.00  3.000
 8TS  H14  C12  N4   116.40  3.000
 8TS  H14  C12  C10  120.02  3.000
 8TS  N4   C12  C10  123.58  3.000
 8TS  C12  N4   C7   119.95  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
 8TS  CONST_01  C10  C12  N4   C7      0.00   0.0  0
 8TS  CONST_02  C10  C9   C8   C7      0.00   0.0  0
 8TS  CONST_03  C12  C10  C9   C8      0.00   0.0  0
 8TS  CONST_04  C12  N4   C7   C8      0.00   0.0  0
 8TS  CONST_05  N4   C12  C10  C9      0.00   0.0  0
 8TS  CONST_06  N4   C7   C8   C9      0.00   0.0  0
 8TS  CONST_07  C12  N4   C7   N2    180.00   0.0  0
 8TS  CONST_08  C9   C8   C7   N2    180.00   0.0  0
 8TS  CONST_09  C11  C10  C9   C8    180.00   0.0  0
 8TS  CONST_10  N4   C12  C10  C11   180.00   0.0  0
 8TS  CONST_11  H14  C12  N4   C7    180.00   0.0  0
 8TS  CONST_12  H13  C9   C8   C7    180.00   0.0  0
 8TS  CONST_13  H7   C8   C9   C10   180.00   0.0  0
 8TS  CONST_14  C1   C2   N1   C6      0.00   0.0  0
 8TS  CONST_15  O1   C2   N1   C6    180.00   0.0  0
 8TS  CONST_16  C3   N1   C2   C1    180.00   0.0  0
 8TS  CONST_17  O1   C2   N1   C3      0.00   0.0  0
 8TS  Var_01    N2   C5   C6   N1    -55.10  30.0  1
 8TS  Var_02    N2   C4   C3   N1     55.28  30.0  1
 8TS  Var_03    N4   C7   N2   C4   -169.88  30.0  2
 8TS  Var_04    C6   C5   N2   C4     58.22  30.0  1
 8TS  Var_05    C6   N1   C3   C4    -54.80  30.0  1
 8TS  Var_06    C3   C4   N2   C5    -58.36  30.0  1
 8TS  Var_07    C3   N1   C6   C5     54.78  30.0  1
 8TS  Var_08    H8   C1   C2   N1    -57.72  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
 8TS  plan-1  N3   0.020
 8TS  plan-1  C7   0.020
 8TS  plan-1  C8   0.020
 8TS  plan-1  C10  0.020
 8TS  plan-1  N2   0.020
 8TS  plan-1  C9   0.020
 8TS  plan-1  C11  0.020
 8TS  plan-1  C12  0.020
 8TS  plan-1  N4   0.020
 8TS  plan-1  H7   0.020
 8TS  plan-1  H13  0.020
 8TS  plan-1  H14  0.020
 8TS  plan-2  N1   0.020
 8TS  plan-2  C6   0.020
 8TS  plan-2  C1   0.020
 8TS  plan-2  C2   0.020
 8TS  plan-2  C3   0.020
 8TS  plan-2  O1   0.020

