# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 06:45:05 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  26  11  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

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  -0.460   0.2046  -1.2147  -0.3133
 449  CAB   C  CH2    0  -0.320  -1.2652  -1.0999  -0.6649
 449  CAC   C  CH2    0  -0.324  -1.2233   1.3033  -0.1445
 449  CAD   C  CH2    0  -0.458   0.2426   1.2185   0.2250
 449  CAE   C  CH1    0  -0.397   0.9485   0.0975  -0.5280
 449  CAH   C  C      0   0.443   2.4510   0.0002  -0.1801
 449  OAI   O  OC    -1  -0.603   3.0168   1.0599   0.1511
 449  OAJ   O  O      0  -0.602   2.9806  -1.1225  -0.2868
 449  NAK   N  NT     1  -0.383  -1.9633   0.0117   0.0719
 449  HAA   H  HCH2   0   0.243   0.3304  -1.5651   0.7144
 449  HAAA  H  HCH2   0   0.269   0.6165  -1.9988  -0.9482
 449  HAB   H  HCH2   0   0.289  -1.3887  -0.8844  -1.7275
 449  HABA  H  HCH2   0   0.299  -1.8088  -2.0169  -0.4389
 449  HAC   H  HCH2   0   0.300  -1.7461   2.0685   0.4288
 449  HACA  H  HCH2   0   0.289  -1.3341   1.5438  -1.2032
 449  HAD   H  HCH2   0   0.269   0.6810   2.1840  -0.0255
 449  HADA  H  HCH2   0   0.244   0.3646   1.1008   1.3051
 449  HAE   H  HCH1   0   0.240   0.8920   0.3373  -1.6004
 449  HAF   H  HCH3   0   0.292  -3.8782  -0.7778  -0.3395
 449  HAFA  H  HCH3   0   0.292  -3.8515   0.9536   0.0619
 449  HAFB  H  HCH3   0   0.290  -3.2814   0.4023  -1.5279
 449  HAG   H  HCH3   0   0.294  -1.0790  -0.4732   1.9457
 449  HAGA  H  HCH3   0   0.293  -2.5370   0.5305   2.0328
 449  HAGB  H  HCH3   0   0.293  -2.6668  -1.1981   1.6443
 449  CAF   C  CH3    0  -0.542  -3.3389   0.1567  -0.4710
 449  CAG   C  CH3    0  -0.550  -2.0626  -0.3031   1.5222

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  1.516  0.020  1.516
 449  CAA  CAE   single  1.524  0.020  1.524
 449  CAB  NAK   single  1.505  0.020  1.505
 449  CAC  CAD   single  1.514  0.020  1.514
 449  CAC  NAK   single  1.504  0.020  1.504
 449  CAD  CAE   single  1.524  0.020  1.524
 449  CAE  CAH   single  1.545  0.020  1.545
 449  CAF  NAK   single  1.486  0.020  1.486
 449  CAG  NAK   single  1.487  0.020  1.487
 449  CAH  OAI   deloc   1.246  0.020  1.246
 449  CAH  OAJ   deloc   1.246  0.020  1.246
 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

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   105.88  3.000
 449  HAAA  CAA  CAE   110.68  3.000
 449  HAA   CAA  CAE   110.63  3.000
 449  HAAA  CAA  CAB   106.61  3.000
 449  HAA   CAA  CAB   110.73  3.000
 449  CAE   CAA  CAB   112.06  3.000
 449  HABA  CAB  HAB   108.16  3.000
 449  HABA  CAB  NAK   106.77  3.000
 449  HAB   CAB  NAK   106.16  3.000
 449  HABA  CAB  CAA   111.83  3.000
 449  HAB   CAB  CAA   110.53  3.000
 449  NAK   CAB  CAA   113.09  3.000
 449  HACA  CAC  HAC   107.87  3.000
 449  HACA  CAC  NAK   106.19  3.000
 449  HAC   CAC  NAK   106.93  3.000
 449  HACA  CAC  CAD   110.33  3.000
 449  HAC   CAC  CAD   112.05  3.000
 449  NAK   CAC  CAD   113.15  3.000
 449  HADA  CAD  HAD   106.11  3.000
 449  HADA  CAD  CAE   110.93  3.000
 449  HAD   CAD  CAE   110.60  3.000
 449  HADA  CAD  CAC   110.80  3.000
 449  HAD   CAD  CAC   106.49  3.000
 449  CAE   CAD  CAC   111.66  3.000
 449  HAE   CAE  CAH   106.44  3.000
 449  HAE   CAE  CAD   107.30  3.000
 449  CAH   CAE  CAD   112.67  3.000
 449  HAE   CAE  CAA   107.46  3.000
 449  CAH   CAE  CAA   112.88  3.000
 449  CAD   CAE  CAA   109.74  3.000
 449  OAJ   CAH  OAI   126.58  3.000
 449  OAJ   CAH  CAE   116.79  3.000
 449  OAI   CAH  CAE   116.61  3.000
 449  CAG   NAK  CAF   108.37  3.000
 449  CAG   NAK  CAC   110.79  3.000
 449  CAF   NAK  CAC   108.61  3.000
 449  CAG   NAK  CAB   110.60  3.000
 449  CAF   NAK  CAB   108.81  3.000
 449  CAC   NAK  CAB   109.60  3.000
 449  HAFB  CAF  HAFA  109.63  3.000
 449  HAFB  CAF  HAF   109.78  3.000
 449  HAFA  CAF  HAF   109.70  3.000
 449  HAFB  CAF  NAK   109.17  3.000
 449  HAFA  CAF  NAK   109.20  3.000
 449  HAF   CAF  NAK   109.35  3.000
 449  HAGB  CAG  HAGA  109.65  3.000
 449  HAGB  CAG  HAG   109.35  3.000
 449  HAGA  CAG  HAG   109.44  3.000
 449  HAGB  CAG  NAK   108.73  3.000
 449  HAGA  CAG  NAK   108.96  3.000
 449  HAG   CAG  NAK   110.71  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  Var_01  CAC  NAK  CAB  CAA   53.93  30.0  1
 449  Var_02  CAD  CAC  NAK  CAB  -54.52  30.0  1
 449  Var_03  NAK  CAB  CAA  CAE  -55.09  30.0  1
 449  Var_04  NAK  CAC  CAD  CAE   56.01  30.0  1
 449  Var_05  HAF  CAF  NAK  CAB   59.57  30.0  3
 449  Var_06  HAG  CAG  NAK  CAB   57.56  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

