# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 22 03:08:52 2020
#   Inital geometry file: a 46 line input string
#   Ligand name: piperazine-1-carbaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=CN1CCNCC1
#
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
 1FP  1FP  piperazine-1-carbaldehyde  ligand  18  8  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_1FP
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
 1FP  OAA   O  O     0  -0.501  -2.7127  -0.3095  -0.3915
 1FP  CAB   C  C1    0   0.254  -1.8303   0.5162  -0.2205
 1FP  CAC   C  CH2   0  -0.291   1.6446   0.9733  -0.4017
 1FP  CAD   C  CH2   0  -0.294   1.1402  -1.3629  -0.2472
 1FP  CAE   C  CH2   0  -0.292   0.3918   1.3175   0.3863
 1FP  CAF   C  CH2   0  -0.299  -0.1251  -1.0694   0.5428
 1FP  NAG   N  NH1   0  -0.603   2.1254  -0.3304   0.0161
 1FP  NAH   N  NT    0  -0.413  -0.5961   0.2675   0.2335
 1FP  HAB   H  H     0   0.190  -1.9827   1.5863  -0.4327
 1FP  HACA  H  HCH2  0   0.244   2.4101   1.7240  -0.1998
 1FP  HAD   H  HCH2  0   0.243   1.5378  -2.3300   0.0650
 1FP  HADA  H  HCH2  0   0.201   0.8784  -1.4440  -1.3138
 1FP  HAE   H  HCH2  0   0.240   0.6442   1.4286   1.4451
 1FP  HAEA  H  HCH2  0   0.257  -0.0288   2.2628   0.0427
 1FP  HAF   H  HCH2  0   0.261  -0.9044  -1.7900   0.3057
 1FP  HAFA  H  HCH2  0   0.242   0.0844  -1.1377   1.6150
 1FP  HNAG  H  HNH1  0   0.360   2.9865  -0.5492  -0.4662
 1FP  HAC   H  HCH2  0   0.201   1.4108   1.0217  -1.4770

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
 1FP  OAA  CAB   double  1.220  0.020  1.220
 1FP  CAB  NAH   single  1.338  0.020  1.338
 1FP  CAC  CAE   single  1.520  0.020  1.520
 1FP  CAC  NAG   single  1.451  0.020  1.451
 1FP  CAD  CAF   single  1.520  0.020  1.520
 1FP  CAD  NAG   single  1.451  0.020  1.451
 1FP  CAE  NAH   single  1.450  0.020  1.450
 1FP  CAF  NAH   single  1.451  0.020  1.451
 1FP  CAB  HAB   single  0.930  0.020  1.080
 1FP  CAC  HAC   single  0.970  0.020  1.090
 1FP  CAC  HACA  single  0.970  0.020  1.090
 1FP  CAD  HAD   single  0.970  0.020  1.090
 1FP  CAD  HADA  single  0.970  0.020  1.090
 1FP  CAE  HAE   single  0.970  0.020  1.090
 1FP  CAE  HAEA  single  0.970  0.020  1.090
 1FP  CAF  HAF   single  0.970  0.020  1.090
 1FP  CAF  HAFA  single  0.970  0.020  1.090
 1FP  NAG  HNAG  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
 1FP  HAB   CAB  NAH  111.93  3.000
 1FP  HAB   CAB  OAA  122.02  3.000
 1FP  NAH   CAB  OAA  126.05  3.000
 1FP  HACA  CAC  HAC  107.41  3.000
 1FP  HACA  CAC  NAG  109.41  3.000
 1FP  HAC   CAC  NAG  113.01  3.000
 1FP  HACA  CAC  CAE  109.07  3.000
 1FP  HAC   CAC  CAE  108.74  3.000
 1FP  NAG   CAC  CAE  109.12  3.000
 1FP  HADA  CAD  HAD  107.37  3.000
 1FP  HADA  CAD  NAG  112.92  3.000
 1FP  HAD   CAD  NAG  109.35  3.000
 1FP  HADA  CAD  CAF  108.64  3.000
 1FP  HAD   CAD  CAF  109.01  3.000
 1FP  NAG   CAD  CAF  109.47  3.000
 1FP  HAEA  CAE  HAE  107.82  3.000
 1FP  HAEA  CAE  NAH  109.38  3.000
 1FP  HAE   CAE  NAH  109.44  3.000
 1FP  HAEA  CAE  CAC  110.55  3.000
 1FP  HAE   CAE  CAC  109.55  3.000
 1FP  NAH   CAE  CAC  110.06  3.000
 1FP  HAFA  CAF  HAF  108.01  3.000
 1FP  HAFA  CAF  NAH  109.18  3.000
 1FP  HAF   CAF  NAH  109.36  3.000
 1FP  HAFA  CAF  CAD  109.74  3.000
 1FP  HAF   CAF  CAD  110.80  3.000
 1FP  NAH   CAF  CAD  109.71  3.000
 1FP  HNAG  NAG  CAD  109.74  3.000
 1FP  HNAG  NAG  CAC  109.84  3.000
 1FP  CAD   NAG  CAC  111.22  3.000
 1FP  CAF   NAH  CAE  115.07  3.000
 1FP  CAF   NAH  CAB  122.89  3.000
 1FP  CAE   NAH  CAB  121.97  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
 1FP  CONST_01  CAE  NAH  CAB  OAA  180.00   0.0  0
 1FP  CONST_02  CAF  NAH  CAB  OAA    0.00   0.0  0
 1FP  Var_01    CAF  NAH  CAE  CAC   53.07  30.0  1
 1FP  Var_02    CAF  CAD  NAG  CAC  -61.42  30.0  1
 1FP  Var_03    CAE  NAH  CAF  CAD  -52.81  30.0  1
 1FP  Var_04    CAE  CAC  NAG  CAD   61.30  30.0  1
 1FP  Var_05    NAH  CAE  CAC  NAG  -55.17  30.0  1
 1FP  Var_06    NAH  CAF  CAD  NAG   55.01  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
 1FP  plan-1  OAA  0.020
 1FP  plan-1  CAB  0.020
 1FP  plan-1  CAE  0.020
 1FP  plan-1  CAF  0.020
 1FP  plan-1  NAH  0.020
 1FP  plan-1  HAB  0.020

