# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 22:56:53 2020
#   Inital geometry file: a 39 line input string
#   Ligand name: piperazine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C1CNCCN1
#
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
 PZE  PZE  'piperazine               '  ligand  16  6  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_PZE
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
 PZE  N7    N  NH1   0  -0.584  -0.0130  -1.4457   0.1230
 PZE  C8    C  CH2   0  -0.318  -1.2122  -0.7054  -0.2479
 PZE  C9    C  CH2   0  -0.318  -1.2065   0.7368   0.2523
 PZE  N10   N  NH1   0  -0.584   0.0001   1.4668  -0.1146
 PZE  C11   C  CH2   0  -0.318   1.1990   0.7258   0.2559
 PZE  C12   C  CH2   0  -0.318   1.1928  -0.7156  -0.2461
 PZE  HN7   H  HNH1  0   0.337  -0.0150  -1.5836   1.1280
 PZE  H8    H  HCH2  0   0.213  -1.2908  -0.7073  -1.3415
 PZE  H8A   H  HCH2  0   0.228  -2.0889  -1.2371   0.1307
 PZE  H9    H  HCH2  0   0.228  -2.0777   1.2765  -0.1278
 PZE  H9A   H  HCH2  0   0.213  -1.2878   0.7381   1.3457
 PZE  HN10  H  HNH1  0   0.337   0.0023   1.6081  -1.1190
 PZE  H11   H  HCH2  0   0.228   2.0759   1.2581  -0.1217
 PZE  H11A  H  HCH2  0   0.213   1.2775   0.7266   1.3492
 PZE  H12   H  HCH2  0   0.228   2.0653  -1.2556   0.1304
 PZE  H12A  H  HCH2  0   0.213   1.2709  -0.7157  -1.3396

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
 PZE  N7   C8    single  1.457  0.020  1.457
 PZE  N7   C12   single  1.457  0.020  1.457
 PZE  C8   C9    single  1.526  0.020  1.526
 PZE  C9   N10   single  1.457  0.020  1.457
 PZE  N10  C11   single  1.457  0.020  1.457
 PZE  C11  C12   single  1.526  0.020  1.526
 PZE  N7   HN7   single  0.890  0.020  1.040
 PZE  C8   H8    single  0.970  0.020  1.090
 PZE  C8   H8A   single  0.970  0.020  1.090
 PZE  C9   H9    single  0.970  0.020  1.090
 PZE  C9   H9A   single  0.970  0.020  1.090
 PZE  N10  HN10  single  0.890  0.020  1.040
 PZE  C11  H11   single  0.970  0.020  1.090
 PZE  C11  H11A  single  0.970  0.020  1.090
 PZE  C12  H12   single  0.970  0.020  1.090
 PZE  C12  H12A  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
 PZE  HN7   N7   C12  108.70  3.000
 PZE  HN7   N7   C8   108.64  3.000
 PZE  C12   N7   C8   111.22  3.000
 PZE  H8A   C8   H8   106.69  3.000
 PZE  H8A   C8   C9   110.43  3.000
 PZE  H8    C8   C9   109.19  3.000
 PZE  H8A   C8   N7   108.95  3.000
 PZE  H8    C8   N7   108.18  3.000
 PZE  C9    C8   N7   113.17  3.000
 PZE  H9A   C9   H9   106.68  3.000
 PZE  H9A   C9   N10  108.17  3.000
 PZE  H9    C9   N10  108.97  3.000
 PZE  H9A   C9   C8   109.13  3.000
 PZE  H9    C9   C8   110.46  3.000
 PZE  N10   C9   C8   113.20  3.000
 PZE  HN10  N10  C11  108.71  3.000
 PZE  HN10  N10  C9   108.72  3.000
 PZE  C11   N10  C9   111.26  3.000
 PZE  H11A  C11  H11  106.66  3.000
 PZE  H11A  C11  C12  109.21  3.000
 PZE  H11   C11  C12  110.46  3.000
 PZE  H11A  C11  N10  108.18  3.000
 PZE  H11   C11  N10  108.94  3.000
 PZE  C12   C11  N10  113.15  3.000
 PZE  H12A  C12  H12  106.66  3.000
 PZE  H12A  C12  C11  109.14  3.000
 PZE  H12   C12  C11  110.49  3.000
 PZE  H12A  C12  N7   108.15  3.000
 PZE  H12   C12  N7   109.01  3.000
 PZE  C11   C12  N7   113.16  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
 PZE  Var_01  N10  C9   C8   N7   52.21  30.0  1
 PZE  Var_02  N10  C11  C12  N7  -52.36  30.0  1
 PZE  Var_03  C11  C12  N7   C8   51.37  30.0  1
 PZE  Var_04  C12  N7   C8   C9  -51.29  30.0  1
 PZE  Var_05  C12  C11  N10  C9   51.26  30.0  1

