# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 12 01:20:53 2022
#   Inital geometry file: a 101 line input string
#   Ligand name: (2R)-3-carboxy-2-(hexanoyloxy)-N,N,N-trimethylpropan-1-aminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCC(=O)O[C@H](CC(O)=O)C[N+](C)(C)C
#
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
 HC5  HC5  (2R)-3-carboxy-2-(hexanoyloxy)-N,N,N-trimethylpropan-1-aminium  ligand  43  18  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_HC5
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
 HC5  CAC   C  CH3    0  -0.662   6.9086   0.0110   0.5238
 HC5  CAD   C  CH2    0  -0.420   5.6505   0.0179  -0.3336
 HC5  CAE   C  CH2    0  -0.410   4.3749  -0.0183   0.4989
 HC5  CAF   C  CH2    0  -0.418   3.1099  -0.0119  -0.3505
 HC5  CAG   C  CH2    0  -0.576   1.8566  -0.0580   0.5085
 HC5  CAH   C  C      0   0.610   0.5757  -0.0569  -0.2811
 HC5  OAI   O  O      0  -0.441   0.5023  -0.0094  -1.4825
 HC5  OAK   O  O2     0  -0.474  -0.4795  -0.0977   0.5324
 HC5  CAP   C  CH1    0  -0.022  -1.8230  -0.2139   0.0402
 HC5  CAQ   C  CH2    0  -0.606  -2.0437  -1.4877  -0.7622
 HC5  CAR   C  C      0   0.417  -1.5594  -2.7463  -0.0097
 HC5  OAL   O  OC    -1  -0.605  -0.9878  -3.6174  -0.6893
 HC5  OAS   O  O      0  -0.606  -1.8169  -2.7899   1.2085
 HC5  CAO   C  CH2    0  -0.334  -2.2985   0.9916  -0.7574
 HC5  NAN   N  NT     1  -0.388  -2.4897   2.2887  -0.0112
 HC5  CAT   C  CH3    0  -0.557  -1.2050   2.8354   0.5109
 HC5  CAJ   C  CH3    0  -0.548  -3.0517   3.2679  -0.9872
 HC5  CAM   C  CH3    0  -0.556  -3.4523   2.1313   1.1141
 HC5  HAC1  H  HCH3   0   0.227   7.8125   0.0353  -0.0859
 HC5  HAC2  H  HCH3   0   0.216   6.9354   0.8759   1.1893
 HC5  HAC3  H  HCH3   0   0.216   6.9542  -0.8848   1.1461
 HC5  HAD1  H  HCH2   0   0.212   5.6429   0.9083  -0.9698
 HC5  HAD2  H  HCH2   0   0.213   5.6634  -0.8403  -1.0125
 HC5  HAE1  H  HCH2   0   0.212   4.3836  -0.9105   1.1351
 HC5  HAE2  H  HCH2   0   0.212   4.3625   0.8395   1.1807
 HC5  HAF1  H  HCH2   0   0.225   3.0986   0.8834  -0.9782
 HC5  HAF2  H  HCH2   0   0.226   3.1260  -0.8677  -1.0307
 HC5  HAG1  H  HCH2   0   0.275   1.8612  -0.9472   1.1473
 HC5  HAG2  H  HCH2   0   0.273   1.8334   0.7929   1.1978
 HC5  HAP   H  HCH1   0   0.282  -2.4064  -0.3109   0.9554
 HC5  HAQ1  H  HCH2   0   0.258  -3.1253  -1.5866  -0.9059
 HC5  HAQ2  H  HCH2   0   0.240  -1.6038  -1.4227  -1.7563
 HC5  HAO1  H  HCH2   0   0.318  -1.6403   1.2074  -1.5962
 HC5  HAO2  H  HCH2   0   0.311  -3.2792   0.7446  -1.1646
 HC5  HAT1  H  HCH3   0   0.292  -0.4765   2.8754  -0.2947
 HC5  HAT2  H  HCH3   0   0.301  -1.3838   3.8410   0.8821
 HC5  HAT3  H  HCH3   0   0.298  -0.8387   2.2176   1.3229
 HC5  HAJ1  H  HCH3   0   0.297  -4.0057   2.9007  -1.3559
 HC5  HAJ2  H  HCH3   0   0.297  -3.1938   4.2231  -0.4894
 HC5  HAJ3  H  HCH3   0   0.298  -2.3571   3.3828  -1.8146
 HC5  HAM1  H  HCH3   0   0.297  -3.0223   1.5052   1.8893
 HC5  HAM2  H  HCH3   0   0.301  -3.6657   3.1120   1.5301
 HC5  HAM3  H  HCH3   0   0.298  -4.3707   1.6835   0.7435

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
 HC5  CAC  CAD   single  1.522  0.020  1.522
 HC5  CAC  HAC1  single  0.970  0.020  1.090
 HC5  CAC  HAC2  single  0.970  0.020  1.090
 HC5  CAC  HAC3  single  0.970  0.020  1.090
 HC5  CAD  CAE   single  1.524  0.020  1.524
 HC5  CAD  HAD1  single  0.970  0.020  1.090
 HC5  CAD  HAD2  single  0.970  0.020  1.090
 HC5  CAE  CAF   single  1.524  0.020  1.524
 HC5  CAE  HAE1  single  0.970  0.020  1.090
 HC5  CAE  HAE2  single  0.970  0.020  1.090
 HC5  CAF  CAG   single  1.520  0.020  1.520
 HC5  CAF  HAF1  single  0.970  0.020  1.090
 HC5  CAF  HAF2  single  0.970  0.020  1.090
 HC5  CAG  CAH   single  1.505  0.020  1.505
 HC5  CAG  HAG1  single  0.970  0.020  1.090
 HC5  CAG  HAG2  single  0.970  0.020  1.090
 HC5  CAH  OAI   double  1.205  0.020  1.205
 HC5  CAH  OAK   single  1.333  0.020  1.333
 HC5  OAK  CAP   single  1.436  0.020  1.436
 HC5  CAP  CAQ   single  1.521  0.020  1.521
 HC5  CAP  CAO   single  1.522  0.020  1.522
 HC5  CAP  HAP   single  0.970  0.020  1.090
 HC5  CAQ  CAR   single  1.544  0.020  1.544
 HC5  CAQ  HAQ1  single  0.970  0.020  1.090
 HC5  CAQ  HAQ2  single  0.970  0.020  1.090
 HC5  CAR  OAL   deloc   1.244  0.020  1.244
 HC5  CAR  OAS   deloc   1.246  0.020  1.246
 HC5  CAO  NAN   single  1.509  0.020  1.509
 HC5  CAO  HAO1  single  0.970  0.020  1.090
 HC5  CAO  HAO2  single  0.970  0.020  1.090
 HC5  NAN  CAT   single  1.491  0.020  1.491
 HC5  NAN  CAJ   single  1.492  0.020  1.492
 HC5  NAN  CAM   single  1.489  0.020  1.489
 HC5  CAT  HAT1  single  0.970  0.020  1.090
 HC5  CAT  HAT2  single  0.970  0.020  1.090
 HC5  CAT  HAT3  single  0.970  0.020  1.090
 HC5  CAJ  HAJ1  single  0.970  0.020  1.090
 HC5  CAJ  HAJ2  single  0.970  0.020  1.090
 HC5  CAJ  HAJ3  single  0.970  0.020  1.090
 HC5  CAM  HAM1  single  0.970  0.020  1.090
 HC5  CAM  HAM2  single  0.970  0.020  1.090
 HC5  CAM  HAM3  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
 HC5  HAC3  CAC  HAC2  107.55  3.000
 HC5  HAC3  CAC  HAC1  107.60  3.000
 HC5  HAC2  CAC  HAC1  107.62  3.000
 HC5  HAC3  CAC  CAD   111.06  3.000
 HC5  HAC2  CAC  CAD   111.10  3.000
 HC5  HAC1  CAC  CAD   111.72  3.000
 HC5  HAD2  CAD  HAD1  106.11  3.000
 HC5  HAD2  CAD  CAE   109.28  3.000
 HC5  HAD1  CAD  CAE   109.33  3.000
 HC5  HAD2  CAD  CAC   109.64  3.000
 HC5  HAD1  CAD  CAC   109.68  3.000
 HC5  CAE   CAD  CAC   112.58  3.000
 HC5  HAE2  CAE  HAE1  106.04  3.000
 HC5  HAE2  CAE  CAF   109.52  3.000
 HC5  HAE1  CAE  CAF   109.49  3.000
 HC5  HAE2  CAE  CAD   109.31  3.000
 HC5  HAE1  CAE  CAD   109.26  3.000
 HC5  CAF   CAE  CAD   112.98  3.000
 HC5  HAF2  CAF  HAF1  106.49  3.000
 HC5  HAF2  CAF  CAG   109.87  3.000
 HC5  HAF1  CAF  CAG   109.92  3.000
 HC5  HAF2  CAF  CAE   109.35  3.000
 HC5  HAF1  CAF  CAE   109.39  3.000
 HC5  CAG   CAF  CAE   111.68  3.000
 HC5  HAG2  CAG  HAG1  105.30  3.000
 HC5  HAG2  CAG  CAH   108.16  3.000
 HC5  HAG1  CAG  CAH   108.08  3.000
 HC5  HAG2  CAG  CAF   110.46  3.000
 HC5  HAG1  CAG  CAF   110.54  3.000
 HC5  CAH   CAG  CAF   113.91  3.000
 HC5  OAK   CAH  OAI   124.17  3.000
 HC5  OAK   CAH  CAG   110.71  3.000
 HC5  OAI   CAH  CAG   125.12  3.000
 HC5  CAP   OAK  CAH   122.28  3.000
 HC5  HAP   CAP  CAO   110.08  3.000
 HC5  HAP   CAP  CAQ   106.90  3.000
 HC5  CAO   CAP  CAQ   109.97  3.000
 HC5  HAP   CAP  OAK   102.73  3.000
 HC5  CAO   CAP  OAK   114.08  3.000
 HC5  CAQ   CAP  OAK   112.60  3.000
 HC5  HAQ2  CAQ  HAQ1  106.52  3.000
 HC5  HAQ2  CAQ  CAR   111.52  3.000
 HC5  HAQ1  CAQ  CAR   107.45  3.000
 HC5  HAQ2  CAQ  CAP   111.89  3.000
 HC5  HAQ1  CAQ  CAP   106.74  3.000
 HC5  CAR   CAQ  CAP   112.32  3.000
 HC5  OAS   CAR  OAL   127.21  3.000
 HC5  OAS   CAR  CAQ   116.11  3.000
 HC5  OAL   CAR  CAQ   116.65  3.000
 HC5  HAO2  CAO  HAO1  107.53  3.000
 HC5  HAO2  CAO  NAN   105.40  3.000
 HC5  HAO1  CAO  NAN   106.71  3.000
 HC5  HAO2  CAO  CAP   107.30  3.000
 HC5  HAO1  CAO  CAP   111.85  3.000
 HC5  NAN   CAO  CAP   117.49  3.000
 HC5  CAM   NAN  CAJ   108.67  3.000
 HC5  CAM   NAN  CAT   109.34  3.000
 HC5  CAJ   NAN  CAT   108.24  3.000
 HC5  CAM   NAN  CAO   111.40  3.000
 HC5  CAJ   NAN  CAO   106.76  3.000
 HC5  CAT   NAN  CAO   112.29  3.000
 HC5  HAT3  CAT  HAT2  109.09  3.000
 HC5  HAT3  CAT  HAT1  110.47  3.000
 HC5  HAT2  CAT  HAT1  109.23  3.000
 HC5  HAT3  CAT  NAN   110.16  3.000
 HC5  HAT2  CAT  NAN   108.50  3.000
 HC5  HAT1  CAT  NAN   109.36  3.000
 HC5  HAJ3  CAJ  HAJ2  109.86  3.000
 HC5  HAJ3  CAJ  HAJ1  109.79  3.000
 HC5  HAJ2  CAJ  HAJ1  109.74  3.000
 HC5  HAJ3  CAJ  NAN   109.06  3.000
 HC5  HAJ2  CAJ  NAN   109.05  3.000
 HC5  HAJ1  CAJ  NAN   109.32  3.000
 HC5  HAM3  CAM  HAM2  109.66  3.000
 HC5  HAM3  CAM  HAM1  109.91  3.000
 HC5  HAM2  CAM  HAM1  108.96  3.000
 HC5  HAM3  CAM  NAN   109.40  3.000
 HC5  HAM2  CAM  NAN   108.72  3.000
 HC5  HAM1  CAM  NAN   110.16  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
 HC5  Var_01  CAF   CAE  CAD  CAC  -179.99  30.0  3
 HC5  Var_02  CAG   CAF  CAE  CAD   179.61  30.0  3
 HC5  Var_03  CAH   CAG  CAF  CAE  -179.87  30.0  3
 HC5  Var_04  OAI   CAH  CAG  CAF    -0.81  30.0  3
 HC5  Var_05  OAL   CAR  CAQ  CAP  -140.43  30.0  3
 HC5  Var_06  CAT   NAN  CAO  CAP    65.73  30.0  3
 HC5  Var_07  HAC1  CAC  CAD  CAE   179.90  30.0  3
 HC5  Var_08  HAT1  CAT  NAN  CAO    51.31  30.0  3
 HC5  Var_09  HAJ1  CAJ  NAN  CAO    60.68  30.0  3
 HC5  Var_10  HAM1  CAM  NAN  CAO    68.62  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
 HC5  chir_01  CAP  OAK  CAQ  CAO  positiv

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
 HC5  plan-1  CAQ  0.020
 HC5  plan-1  CAR  0.020
 HC5  plan-1  OAL  0.020
 HC5  plan-1  OAS  0.020
 HC5  plan-2  CAG  0.020
 HC5  plan-2  CAH  0.020
 HC5  plan-2  OAI  0.020
 HC5  plan-2  OAK  0.020

