# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 20:35:13 2020
#   Inital geometry file: a 64 line input string
#   Ligand name: 4-carboxy-1,1-dimethylpiperidinium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[N+]1(C)CCC(CC1)C(O)=O
#
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
 449  449  4-carboxy-1,1-dimethylpiperidinium  ligand  27  11  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_449
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
 449  CAA   C  CH2   0  -0.467   0.1900  -1.2369  -0.3385
 449  CAB   C  CH2   0  -0.327  -1.2723  -1.0679  -0.6975
 449  CAC   C  CH2   0  -0.328  -1.1864   1.3034  -0.0686
 449  CAD   C  CH2   0  -0.472   0.2759   1.1798   0.3038
 449  CAE   C  CH1   0  -0.397   0.9510   0.0707  -0.5094
 449  CAH   C  C     0   0.577   2.4082  -0.0800  -0.1424
 449  OAI   O  OH1   0  -0.591   3.0748   1.0550  -0.3027
 449  OAJ   O  O     0  -0.430   2.9189  -1.1007   0.2437
 449  NAK   N  NT    1  -0.387  -1.9494   0.0194   0.0904
 449  HAA   H  HCH2  0   0.267   0.3017  -1.6192   0.6775
 449  HAAA  H  HCH2  0   0.294   0.5858  -2.0075  -1.0008
 449  HAB   H  HCH2  0   0.298  -1.3823  -0.7993  -1.7492
 449  HABA  H  HCH2  0   0.312  -1.8319  -1.9853  -0.5218
 449  HAC   H  HCH2  0   0.314  -1.6879   2.0550   0.5397
 449  HACA  H  HCH2  0   0.300  -1.2869   1.5952  -1.1148
 449  HAD   H  HCH2  0   0.298   0.7261   2.1500   0.0955
 449  HADA  H  HCH2  0   0.273   0.3958   1.0024   1.3752
 449  HAE   H  HCH1  0   0.298   0.9202   0.3631  -1.5667
 449  HAF   H  HCH3  0   0.297  -3.8801  -0.7107  -0.3533
 449  HAFA  H  HCH3  0   0.296  -3.8156   1.0029   0.1161
 449  HAFB  H  HCH3  0   0.292  -3.2570   0.5014  -1.4952
 449  HAG   H  HCH3  0   0.297  -1.0824  -0.5611   1.9483
 449  HAGA  H  HCH3  0   0.297  -2.5284   0.4559   2.0695
 449  HAGB  H  HCH3  0   0.298  -2.6769  -1.2511   1.6024
 449  HAI   H  HOH1  0   0.485   4.0054   0.9336  -0.0612
 449  CAF   C  CH3   0  -0.544  -3.3217   0.2167  -0.4488
 449  CAG   C  CH3   0  -0.551  -2.0604  -0.3597   1.5254

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
 449  CAA  CAB   single  1.515  0.020  1.515
 449  CAA  CAE   single  1.523  0.020  1.523
 449  CAB  NAK   single  1.504  0.020  1.504
 449  CAC  CAD   single  1.514  0.020  1.514
 449  CAC  NAK   single  1.502  0.020  1.502
 449  CAD  CAE   single  1.532  0.020  1.532
 449  CAE  CAH   single  1.510  0.020  1.510
 449  CAF  NAK   single  1.488  0.020  1.488
 449  CAG  NAK   single  1.488  0.020  1.488
 449  CAH  OAI   single  1.326  0.020  1.326
 449  CAH  OAJ   double  1.205  0.020  1.205
 449  CAA  HAA   single  0.970  0.020  1.090
 449  CAA  HAAA  single  0.970  0.020  1.090
 449  CAB  HAB   single  0.970  0.020  1.090
 449  CAB  HABA  single  0.970  0.020  1.090
 449  CAC  HAC   single  0.970  0.020  1.090
 449  CAC  HACA  single  0.970  0.020  1.090
 449  CAD  HAD   single  0.970  0.020  1.090
 449  CAD  HADA  single  0.970  0.020  1.090
 449  CAE  HAE   single  0.970  0.020  1.090
 449  CAF  HAF   single  0.970  0.020  1.090
 449  CAF  HAFA  single  0.970  0.020  1.090
 449  CAF  HAFB  single  0.970  0.020  1.090
 449  CAG  HAG   single  0.970  0.020  1.090
 449  CAG  HAGA  single  0.970  0.020  1.090
 449  CAG  HAGB  single  0.970  0.020  1.090
 449  OAI  HAI   single  0.850  0.020  0.980

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
 449  HAAA  CAA  HAA   106.30  3.000
 449  HAAA  CAA  CAE   110.94  3.000
 449  HAA   CAA  CAE   110.74  3.000
 449  HAAA  CAA  CAB   106.58  3.000
 449  HAA   CAA  CAB   111.01  3.000
 449  CAE   CAA  CAB   111.10  3.000
 449  HABA  CAB  HAB   108.12  3.000
 449  HABA  CAB  NAK   107.05  3.000
 449  HAB   CAB  NAK   106.36  3.000
 449  HABA  CAB  CAA   111.33  3.000
 449  HAB   CAB  CAA   110.68  3.000
 449  NAK   CAB  CAA   113.02  3.000
 449  HACA  CAC  HAC   107.97  3.000
 449  HACA  CAC  NAK   106.46  3.000
 449  HAC   CAC  NAK   107.27  3.000
 449  HACA  CAC  CAD   110.28  3.000
 449  HAC   CAC  CAD   111.33  3.000
 449  NAK   CAC  CAD   113.26  3.000
 449  HADA  CAD  HAD   106.66  3.000
 449  HADA  CAD  CAE   110.77  3.000
 449  HAD   CAD  CAE   111.17  3.000
 449  HADA  CAD  CAC   111.12  3.000
 449  HAD   CAD  CAC   106.22  3.000
 449  CAE   CAD  CAC   110.74  3.000
 449  HAE   CAE  CAH   106.72  3.000
 449  HAE   CAE  CAD   107.83  3.000
 449  CAH   CAE  CAD   111.62  3.000
 449  HAE   CAE  CAA   108.84  3.000
 449  CAH   CAE  CAA   111.68  3.000
 449  CAD   CAE  CAA   110.00  3.000
 449  OAJ   CAH  OAI   123.42  3.000
 449  OAJ   CAH  CAE   124.84  3.000
 449  OAI   CAH  CAE   111.74  3.000
 449  HAI   OAI  CAH   110.21  3.000
 449  CAG   NAK  CAF   108.32  3.000
 449  CAG   NAK  CAC   110.96  3.000
 449  CAF   NAK  CAC   108.48  3.000
 449  CAG   NAK  CAB   110.77  3.000
 449  CAF   NAK  CAB   108.75  3.000
 449  CAC   NAK  CAB   109.51  3.000
 449  HAFB  CAF  HAFA  109.76  3.000
 449  HAFB  CAF  HAF   109.81  3.000
 449  HAFA  CAF  HAF   109.77  3.000
 449  HAFB  CAF  NAK   109.20  3.000
 449  HAFA  CAF  NAK   109.08  3.000
 449  HAF   CAF  NAK   109.21  3.000
 449  HAGB  CAG  HAGA  109.64  3.000
 449  HAGB  CAG  HAG   109.37  3.000
 449  HAGA  CAG  HAG   109.43  3.000
 449  HAGB  CAG  NAK   108.64  3.000
 449  HAGA  CAG  NAK   108.89  3.000
 449  HAG   CAG  NAK   110.85  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
 449  CONST_01  HAI  OAI  CAH  CAE  180.00   0.0  0
 449  Var_01    CAC  NAK  CAB  CAA   54.77  30.0  1
 449  Var_02    CAD  CAC  NAK  CAB  -54.98  30.0  1
 449  Var_03    NAK  CAB  CAA  CAE  -56.18  30.0  1
 449  Var_04    NAK  CAC  CAD  CAE   56.14  30.0  1
 449  Var_05    HAF  CAF  NAK  CAB   60.13  30.0  3
 449  Var_06    HAG  CAG  NAK  CAB   58.06  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 449  chir_01  CAE  CAA  CAD  CAH  negativ

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
 449  plan-1  CAE  0.020
 449  plan-1  CAH  0.020
 449  plan-1  OAI  0.020
 449  plan-1  OAJ  0.020
 449  plan-1  HAI  0.020

