# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 12:54:15 2020
#   Inital geometry file: a 69 line input string
#   Ligand name: 2-(piperazin-1-yl)aniline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccccc1N2CCNCC2
#
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
 JRB  JRB  2-(piperazin-1-yl)aniline  ligand  28  13  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_JRB
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
 JRB  CAH   C  CH2   0  -0.294  -1.4736  -0.7137  -1.1117
 JRB  CAF   C  CH2   0  -0.295  -2.8645  -0.1138  -1.2220
 JRB  NAJ   N  NH1   0  -0.600  -3.4992  -0.1231   0.0827
 JRB  CAG   C  CH2   0  -0.297  -2.7291   0.6524   1.0367
 JRB  CAI   C  CH2   0  -0.304  -1.3334   0.0692   1.1528
 JRB  NAM   N  NT    0  -0.510  -0.6928   0.0548  -0.1595
 JRB  CAL   C  CR6   0   0.256   0.6957  -0.1963  -0.1219
 JRB  CAE   C  CR16  0  -0.322   1.2608  -1.4206  -0.4595
 JRB  CAC   C  CR16  0  -0.286   2.6371  -1.6192  -0.4264
 JRB  CAB   C  CR16  0  -0.266   3.4623  -0.5772  -0.0326
 JRB  CAD   C  CR16  0  -0.331   2.9182   0.6546   0.3037
 JRB  CAK   C  CR6   0   0.255   1.5403   0.8701   0.2563
 JRB  NAA   N  NH2   0  -0.850   0.9920   2.0905   0.6007
 JRB  HAH1  H  HCH2  0   0.201  -1.5689  -1.7711  -0.8182
 JRB  HAH2  H  HCH2  0   0.243  -0.9819  -0.6855  -2.0860
 JRB  HAF1  H  HCH2  0   0.192  -2.7761   0.8983  -1.6473
 JRB  HAF2  H  HCH2  0   0.234  -3.4582  -0.7113  -1.9167
 JRB  HAJ   H  HNH1  0   0.354  -4.4354   0.2525   0.0107
 JRB  HAG1  H  HCH2  0   0.192  -2.6403   1.7133   0.7521
 JRB  HAG2  H  HCH2  0   0.234  -3.2180   0.6163   2.0123
 JRB  HAI1  H  HCH2  0   0.250  -0.7428   0.6730   1.8423
 JRB  HAI2  H  HCH2  0   0.211  -1.3933  -0.9480   1.5701
 JRB  HAE   H  HCR6  0   0.252   0.6177  -2.2384  -0.7595
 JRB  HAC   H  HCR6  0   0.243   3.0523  -2.5798  -0.7016
 JRB  HAB   H  HCR6  0   0.246   4.5359  -0.7128   0.0023
 JRB  HAD   H  HCR6  0   0.249   3.5700   1.4729   0.5882
 JRB  HAA1  H  HNH2  0   0.369   0.1058   2.2754   0.1523
 JRB  HAA2  H  HNH2  0   0.375   1.6214   2.8741   0.5231

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
 JRB  CAH  CAF   single    1.519  0.020  1.519
 JRB  CAH  NAM   single    1.452  0.020  1.452
 JRB  CAF  NAJ   single    1.451  0.020  1.451
 JRB  NAJ  CAG   single    1.451  0.020  1.451
 JRB  CAG  CAI   single    1.517  0.020  1.517
 JRB  CAI  NAM   single    1.460  0.020  1.460
 JRB  NAM  CAL   single    1.411  0.020  1.411
 JRB  CAL  CAE   aromatic  1.390  0.020  1.390
 JRB  CAL  CAK   aromatic  1.412  0.020  1.412
 JRB  CAE  CAC   aromatic  1.391  0.020  1.391
 JRB  CAC  CAB   aromatic  1.386  0.020  1.386
 JRB  CAB  CAD   aromatic  1.388  0.020  1.388
 JRB  CAD  CAK   aromatic  1.395  0.020  1.395
 JRB  CAK  NAA   single    1.382  0.020  1.382
 JRB  CAH  HAH1  single    0.970  0.020  1.090
 JRB  CAH  HAH2  single    0.970  0.020  1.090
 JRB  CAF  HAF1  single    0.970  0.020  1.090
 JRB  CAF  HAF2  single    0.970  0.020  1.090
 JRB  NAJ  HAJ   single    0.890  0.020  1.040
 JRB  CAG  HAG1  single    0.970  0.020  1.090
 JRB  CAG  HAG2  single    0.970  0.020  1.090
 JRB  CAI  HAI1  single    0.970  0.020  1.090
 JRB  CAI  HAI2  single    0.970  0.020  1.090
 JRB  CAE  HAE   single    0.930  0.020  1.080
 JRB  CAC  HAC   single    0.930  0.020  1.080
 JRB  CAB  HAB   single    0.930  0.020  1.080
 JRB  CAD  HAD   single    0.930  0.020  1.080
 JRB  NAA  HAA1  single    0.890  0.020  1.040
 JRB  NAA  HAA2  single    0.890  0.020  1.040

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
 JRB  HAH2  CAH  HAH1  107.55  3.000
 JRB  HAH2  CAH  NAM   109.24  3.000
 JRB  HAH1  CAH  NAM   112.33  3.000
 JRB  HAH2  CAH  CAF   109.73  3.000
 JRB  HAH1  CAH  CAF   108.62  3.000
 JRB  NAM   CAH  CAF   109.34  3.000
 JRB  HAF2  CAF  HAF1  107.51  3.000
 JRB  HAF2  CAF  NAJ   109.32  3.000
 JRB  HAF1  CAF  NAJ   112.84  3.000
 JRB  HAF2  CAF  CAH   109.15  3.000
 JRB  HAF1  CAF  CAH   108.51  3.000
 JRB  NAJ   CAF  CAH   109.44  3.000
 JRB  HAJ   NAJ  CAG   109.86  3.000
 JRB  HAJ   NAJ  CAF   109.79  3.000
 JRB  CAG   NAJ  CAF   110.84  3.000
 JRB  HAG2  CAG  HAG1  107.37  3.000
 JRB  HAG2  CAG  CAI   109.32  3.000
 JRB  HAG1  CAG  CAI   108.40  3.000
 JRB  HAG2  CAG  NAJ   109.41  3.000
 JRB  HAG1  CAG  NAJ   112.80  3.000
 JRB  CAI   CAG  NAJ   109.46  3.000
 JRB  HAI2  CAI  HAI1  107.54  3.000
 JRB  HAI2  CAI  NAM   110.81  3.000
 JRB  HAI1  CAI  NAM   109.64  3.000
 JRB  HAI2  CAI  CAG   109.52  3.000
 JRB  HAI1  CAI  CAG   109.50  3.000
 JRB  NAM   CAI  CAG   109.79  3.000
 JRB  CAL   NAM  CAI   114.16  3.000
 JRB  CAL   NAM  CAH   116.90  3.000
 JRB  CAI   NAM  CAH   111.02  3.000
 JRB  CAK   CAL  CAE   119.15  3.000
 JRB  CAK   CAL  NAM   117.46  3.000
 JRB  CAE   CAL  NAM   123.38  3.000
 JRB  HAE   CAE  CAC   119.10  3.000
 JRB  HAE   CAE  CAL   119.41  3.000
 JRB  CAC   CAE  CAL   121.49  3.000
 JRB  HAC   CAC  CAB   120.74  3.000
 JRB  HAC   CAC  CAE   120.03  3.000
 JRB  CAB   CAC  CAE   119.23  3.000
 JRB  HAB   CAB  CAD   119.47  3.000
 JRB  HAB   CAB  CAC   120.35  3.000
 JRB  CAD   CAB  CAC   120.17  3.000
 JRB  HAD   CAD  CAK   119.07  3.000
 JRB  HAD   CAD  CAB   119.85  3.000
 JRB  CAK   CAD  CAB   121.06  3.000
 JRB  NAA   CAK  CAD   121.33  3.000
 JRB  NAA   CAK  CAL   119.77  3.000
 JRB  CAD   CAK  CAL   118.89  3.000
 JRB  HAA2  NAA  HAA1  111.79  3.000
 JRB  HAA2  NAA  CAK   114.81  3.000
 JRB  HAA1  NAA  CAK   113.53  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
 JRB  CONST_01  CAB  CAC  CAE  CAL    0.00   0.0  0
 JRB  CONST_02  CAB  CAD  CAK  CAL    0.00   0.0  0
 JRB  CONST_03  CAD  CAK  CAL  CAE    0.00   0.0  0
 JRB  CONST_04  CAD  CAB  CAC  CAE    0.00   0.0  0
 JRB  CONST_05  CAK  CAL  CAE  CAC    0.00   0.0  0
 JRB  CONST_06  CAK  CAD  CAB  CAC    0.00   0.0  0
 JRB  CONST_07  CAC  CAE  CAL  NAM  180.00   0.0  0
 JRB  CONST_08  CAD  CAK  CAL  NAM  180.00   0.0  0
 JRB  CONST_09  NAA  CAK  CAL  NAM    0.00   0.0  0
 JRB  CONST_10  NAA  CAK  CAL  CAE  180.00   0.0  0
 JRB  CONST_11  NAA  CAK  CAD  CAB  180.00   0.0  0
 JRB  CONST_12  HAE  CAE  CAL  NAM    0.00   0.0  0
 JRB  CONST_13  HAC  CAC  CAE  CAL  180.00   0.0  0
 JRB  CONST_14  HAD  CAD  CAK  CAL  180.00   0.0  0
 JRB  CONST_15  HAB  CAB  CAC  CAE  180.00   0.0  0
 JRB  Var_01    CAG  NAJ  CAF  CAH   59.96  30.0  1
 JRB  Var_02    CAG  CAI  NAM  CAH  -58.18  30.0  1
 JRB  Var_03    CAE  CAL  NAM  CAH  -28.28  30.0  2
 JRB  Var_04    CAI  NAM  CAH  CAF   58.58  30.0  1
 JRB  Var_05    CAI  CAG  NAJ  CAF  -59.31  30.0  1
 JRB  Var_06    NAM  CAH  CAF  NAJ  -58.76  30.0  1
 JRB  Var_07    NAM  CAI  CAG  NAJ   57.54  30.0  1

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
 JRB  plan-1  NAM   0.020
 JRB  plan-1  CAL   0.020
 JRB  plan-1  CAE   0.020
 JRB  plan-1  CAC   0.020
 JRB  plan-1  CAB   0.020
 JRB  plan-1  CAD   0.020
 JRB  plan-1  CAK   0.020
 JRB  plan-1  NAA   0.020
 JRB  plan-1  HAE   0.020
 JRB  plan-1  HAC   0.020
 JRB  plan-1  HAB   0.020
 JRB  plan-1  HAD   0.020
 JRB  plan-2  CAK   0.020
 JRB  plan-2  NAA   0.020
 JRB  plan-2  HAA1  0.020
 JRB  plan-2  HAA2  0.020

