# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 20:38:26 2020
#   Inital geometry file: a 48 line input string
#   Ligand name: piperazine-1-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)N1CCNCC1
#
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
 BZP  BZP  'piperazine-1-carboxylic acid'  ligand  18  9  .  2021-08-06  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BZP
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
 BZP  N1   N  NT     0  -0.497  -0.0128  -0.0191   0.3278
 BZP  C1   C  C      0   0.522  -0.0618  -0.0885   1.7387
 BZP  O1   O  O      0  -0.647  -1.1952  -0.0880   2.2643
 BZP  O2   O  OC    -1  -0.647   1.0332  -0.1162   2.3398
 BZP  C2   C  CH2    0  -0.264  -1.1980  -0.3202  -0.4423
 BZP  C3   C  CH2    0  -0.297  -1.1297   0.3378  -1.8101
 BZP  N4   N  NH1    0  -0.601   0.0829  -0.0728  -2.4940
 BZP  C5   C  CH2    0  -0.296   1.2509   0.3217  -1.7283
 BZP  C6   C  CH2    0  -0.265   1.2176  -0.3375  -0.3600
 BZP  H21  H  HCH2   0   0.183  -1.3250  -1.4060  -0.5812
 BZP  H22  H  HCH2   0   0.231  -2.0751   0.0412   0.0888
 BZP  H31  H  HCH2   0   0.224  -1.9972   0.0322  -2.3994
 BZP  H32  H  HCH2   0   0.183  -1.1911   1.4308  -1.6793
 BZP  HN4  H  HNH1   0   0.349   0.1176   0.3522  -3.4110
 BZP  H51  H  HCH2   0   0.224   2.1527   0.0056  -2.2574
 BZP  H52  H  HCH2   0   0.183   1.3171   1.4137  -1.5914
 BZP  H61  H  HCH2   0   0.231   2.0619   0.0114   0.2294
 BZP  H62  H  HCH2   0   0.183   1.3379  -1.4252  -0.4906

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
 BZP  N1  C1   single  1.413  0.020  1.413
 BZP  N1  C2   single  1.445  0.020  1.445
 BZP  N1  C6   single  1.445  0.020  1.445
 BZP  C1  O1   deloc   1.249  0.020  1.249
 BZP  C1  O2   deloc   1.249  0.020  1.249
 BZP  C2  C3   single  1.519  0.020  1.519
 BZP  C2  H21  single  0.970  0.020  1.090
 BZP  C2  H22  single  0.970  0.020  1.090
 BZP  C3  N4   single  1.451  0.020  1.451
 BZP  C3  H31  single  0.970  0.020  1.090
 BZP  C3  H32  single  0.970  0.020  1.090
 BZP  N4  C5   single  1.451  0.020  1.451
 BZP  N4  HN4  single  0.890  0.020  1.040
 BZP  C5  C6   single  1.519  0.020  1.519
 BZP  C5  H51  single  0.970  0.020  1.090
 BZP  C5  H52  single  0.970  0.020  1.090
 BZP  C6  H61  single  0.970  0.020  1.090
 BZP  C6  H62  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
 BZP  C6   N1  C2   113.50  3.000
 BZP  C6   N1  C1   119.59  3.000
 BZP  C2   N1  C1   119.56  3.000
 BZP  O2   C1  O1   126.35  3.000
 BZP  O2   C1  N1   116.80  3.000
 BZP  O1   C1  N1   116.83  3.000
 BZP  H22  C2  H21  107.22  3.000
 BZP  H22  C2  C3   109.40  3.000
 BZP  H21  C2  C3   108.56  3.000
 BZP  H22  C2  N1   109.39  3.000
 BZP  H21  C2  N1   111.53  3.000
 BZP  C3   C2  N1   110.65  3.000
 BZP  H32  C3  H31  107.28  3.000
 BZP  H32  C3  N4   112.51  3.000
 BZP  H31  C3  N4   109.28  3.000
 BZP  H32  C3  C2   108.66  3.000
 BZP  H31  C3  C2   109.20  3.000
 BZP  N4   C3  C2   109.83  3.000
 BZP  HN4  N4  C5   109.67  3.000
 BZP  HN4  N4  C3   109.69  3.000
 BZP  C5   N4  C3   110.30  3.000
 BZP  H52  C5  H51  107.29  3.000
 BZP  H52  C5  C6   108.61  3.000
 BZP  H51  C5  C6   109.19  3.000
 BZP  H52  C5  N4   112.52  3.000
 BZP  H51  C5  N4   109.29  3.000
 BZP  C6   C5  N4   109.85  3.000
 BZP  H62  C6  H61  107.23  3.000
 BZP  H62  C6  C5   108.61  3.000
 BZP  H61  C6  C5   109.39  3.000
 BZP  H62  C6  N1   111.52  3.000
 BZP  H61  C6  N1   109.42  3.000
 BZP  C5   C6  N1   110.59  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
 BZP  Var_01  N4  C3  C2  N1   55.80  30.0  1
 BZP  Var_02  N4  C5  C6  N1  -55.89  30.0  1
 BZP  Var_03  C5  C6  N1  C2   53.40  30.0  1
 BZP  Var_04  C6  N1  C2  C3  -53.38  30.0  1
 BZP  Var_05  C6  C5  N4  C3   60.25  30.0  1
 BZP  Var_06  C2  N1  C1  O1  -16.98  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
 BZP  plan-1  N1  0.020
 BZP  plan-1  C1  0.020
 BZP  plan-1  O1  0.020
 BZP  plan-1  O2  0.020

