# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 19:06:25 2020
#   Inital geometry file: a 113 line input string
#   Ligand name: (2R)-3-carboxy-N,N,N-trimethyl-2-(octanoyloxy)propan-1-aminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCC(=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
 OCB  OCB  (2R)-3-carboxy-N,N,N-trimethyl-2-(octanoyloxy)propan-1-aminium  ligand  49  20  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_OCB
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
 OCB  CAA   C  CH3    0  -0.662   8.5268   0.1526  -0.4900
 OCB  CAB   C  CH2    0  -0.418   7.2575   0.2928   0.3387
 OCB  CAC   C  CH2    0  -0.406   5.9897   0.1301  -0.4906
 OCB  CAD   C  CH2    0  -0.412   4.7115   0.2695   0.3261
 OCB  CAE   C  CH2    0  -0.415   3.4477   0.0845  -0.5034
 OCB  CAF   C  CH2    0  -0.419   2.1728   0.2318   0.3170
 OCB  CAG   C  CH2    0  -0.586   0.9279   0.0077  -0.5250
 OCB  CAH   C  C      0   0.631  -0.3579   0.1478   0.2370
 OCB  OAI   O  O      0  -0.450  -0.4424   0.3890   1.4146
 OCB  OAK   O  O2     0  -0.475  -1.4125   0.0299  -0.5750
 OCB  CAP   C  CH1    0  -0.013  -2.6878  -0.3166  -0.0283
 OCB  CAQ   C  CH2    0  -0.599  -3.0794  -1.6643  -0.6140
 OCB  CAR   C  C      0   0.432  -2.0580  -2.7895  -0.3433
 OCB  OAL   O  OC    -1  -0.614  -2.2067  -3.8208  -1.0244
 OCB  OAS   O  O      0  -0.589  -1.2021  -2.5889   0.5391
 OCB  CAO   C  CH2    0  -0.315  -3.7368   0.7028  -0.4318
 OCB  NAN   N  NT     1  -0.390  -3.6947   2.0705   0.2041
 OCB  CAT   C  CH3    0  -0.548  -2.5352   2.8816  -0.2671
 OCB  CAJ   C  CH3    0  -0.548  -4.9477   2.7704  -0.2075
 OCB  CAM   C  CH3    0  -0.561  -3.6651   1.9791   1.6902
 OCB  HAA1  H  HCH3   0   0.226   9.4221   0.2548   0.1236
 OCB  HAA2  H  HCH3   0   0.215   8.5713  -0.8231  -0.9780
 OCB  HAA3  H  HCH3   0   0.216   8.5738   0.9123  -1.2725
 OCB  HAB1  H  HCH2   0   0.210   7.2612  -0.4500   1.1426
 OCB  HAB2  H  HCH2   0   0.210   7.2457   1.2705   0.8308
 OCB  HAC1  H  HCH2   0   0.206   5.9877   0.8709  -1.2983
 OCB  HAC2  H  HCH2   0   0.206   6.0020  -0.8501  -0.9807
 OCB  HAD1  H  HCH2   0   0.208   4.7199  -0.4631   1.1409
 OCB  HAD2  H  HCH2   0   0.208   4.6924   1.2548   0.8053
 OCB  HAE1  H  HCH2   0   0.212   3.4405   0.8115  -1.3231
 OCB  HAE2  H  HCH2   0   0.212   3.4653  -0.9038  -0.9759
 OCB  HAF1  H  HCH2   0   0.223   2.1899  -0.4819   1.1452
 OCB  HAF2  H  HCH2   0   0.223   2.1442   1.2274   0.7684
 OCB  HAG1  H  HCH2   0   0.268   0.9052   0.7003  -1.3728
 OCB  HAG2  H  HCH2   0   0.273   0.9359  -0.9945  -0.9651
 OCB  HAP   H  HCH1   0   0.268  -2.6240  -0.4035   1.0562
 OCB  HAQ1  H  HCH2   0   0.256  -4.0373  -1.9675  -0.1794
 OCB  HAQ2  H  HCH2   0   0.240  -3.2516  -1.5736  -1.6906
 OCB  HAO1  H  HCH2   0   0.309  -3.7232   0.8667  -1.5100
 OCB  HAO2  H  HCH2   0   0.306  -4.7119   0.2925  -0.1693
 OCB  HAT1  H  HCH3   0   0.295  -2.4730   2.8291  -1.3500
 OCB  HAT2  H  HCH3   0   0.295  -2.6924   3.9122   0.0389
 OCB  HAT3  H  HCH3   0   0.292  -1.6172   2.5249   0.1825
 OCB  HAJ1  H  HCH3   0   0.297  -5.8052   2.2303   0.1839
 OCB  HAJ2  H  HCH3   0   0.296  -4.9354   3.7811   0.1900
 OCB  HAJ3  H  HCH3   0   0.297  -4.9984   2.8045  -1.2925
 OCB  HAM1  H  HCH3   0   0.294  -2.7140   1.5696   2.0150
 OCB  HAM2  H  HCH3   0   0.299  -3.7858   2.9778   2.1009
 OCB  HAM3  H  HCH3   0   0.297  -4.4817   1.3459   2.0275

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
 OCB  CAA  CAB   single  1.522  0.020  1.522
 OCB  CAA  HAA1  single  0.970  0.020  1.090
 OCB  CAA  HAA2  single  0.970  0.020  1.090
 OCB  CAA  HAA3  single  0.970  0.020  1.090
 OCB  CAB  CAC   single  1.524  0.020  1.524
 OCB  CAB  HAB1  single  0.970  0.020  1.090
 OCB  CAB  HAB2  single  0.970  0.020  1.090
 OCB  CAC  CAD   single  1.523  0.020  1.523
 OCB  CAC  HAC1  single  0.970  0.020  1.090
 OCB  CAC  HAC2  single  0.970  0.020  1.090
 OCB  CAD  CAE   single  1.523  0.020  1.523
 OCB  CAD  HAD1  single  0.970  0.020  1.090
 OCB  CAD  HAD2  single  0.970  0.020  1.090
 OCB  CAE  CAF   single  1.523  0.020  1.523
 OCB  CAE  HAE1  single  0.970  0.020  1.090
 OCB  CAE  HAE2  single  0.970  0.020  1.090
 OCB  CAF  CAG   single  1.519  0.020  1.519
 OCB  CAF  HAF1  single  0.970  0.020  1.090
 OCB  CAF  HAF2  single  0.970  0.020  1.090
 OCB  CAG  CAH   single  1.501  0.020  1.501
 OCB  CAG  HAG1  single  0.970  0.020  1.090
 OCB  CAG  HAG2  single  0.970  0.020  1.090
 OCB  CAH  OAI   double  1.205  0.020  1.205
 OCB  CAH  OAK   single  1.336  0.020  1.336
 OCB  OAK  CAP   single  1.430  0.020  1.430
 OCB  CAP  CAQ   single  1.521  0.020  1.521
 OCB  CAP  CAO   single  1.517  0.020  1.517
 OCB  CAP  HAP   single  0.970  0.020  1.090
 OCB  CAQ  CAR   single  1.544  0.020  1.544
 OCB  CAQ  HAQ1  single  0.970  0.020  1.090
 OCB  CAQ  HAQ2  single  0.970  0.020  1.090
 OCB  CAR  OAL   deloc   1.245  0.020  1.245
 OCB  CAR  OAS   deloc   1.246  0.020  1.246
 OCB  CAO  NAN   single  1.509  0.020  1.509
 OCB  CAO  HAO1  single  0.970  0.020  1.090
 OCB  CAO  HAO2  single  0.970  0.020  1.090
 OCB  NAN  CAT   single  1.491  0.020  1.491
 OCB  NAN  CAJ   single  1.493  0.020  1.493
 OCB  NAN  CAM   single  1.489  0.020  1.489
 OCB  CAT  HAT1  single  0.970  0.020  1.090
 OCB  CAT  HAT2  single  0.970  0.020  1.090
 OCB  CAT  HAT3  single  0.970  0.020  1.090
 OCB  CAJ  HAJ1  single  0.970  0.020  1.090
 OCB  CAJ  HAJ2  single  0.970  0.020  1.090
 OCB  CAJ  HAJ3  single  0.970  0.020  1.090
 OCB  CAM  HAM1  single  0.970  0.020  1.090
 OCB  CAM  HAM2  single  0.970  0.020  1.090
 OCB  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
 OCB  HAA3  CAA  HAA2  107.45  3.000
 OCB  HAA3  CAA  HAA1  107.63  3.000
 OCB  HAA2  CAA  HAA1  107.57  3.000
 OCB  HAA3  CAA  CAB   111.22  3.000
 OCB  HAA2  CAA  CAB   111.08  3.000
 OCB  HAA1  CAA  CAB   111.70  3.000
 OCB  HAB2  CAB  HAB1  106.02  3.000
 OCB  HAB2  CAB  CAC   109.34  3.000
 OCB  HAB1  CAB  CAC   109.27  3.000
 OCB  HAB2  CAB  CAA   109.63  3.000
 OCB  HAB1  CAB  CAA   109.54  3.000
 OCB  CAC   CAB  CAA   112.81  3.000
 OCB  HAC2  CAC  HAC1  105.96  3.000
 OCB  HAC2  CAC  CAD   109.33  3.000
 OCB  HAC1  CAC  CAD   109.37  3.000
 OCB  HAC2  CAC  CAB   109.24  3.000
 OCB  HAC1  CAC  CAB   109.30  3.000
 OCB  CAD   CAC  CAB   113.37  3.000
 OCB  HAD2  CAD  HAD1  106.03  3.000
 OCB  HAD2  CAD  CAE   109.44  3.000
 OCB  HAD1  CAD  CAE   109.28  3.000
 OCB  HAD2  CAD  CAC   109.36  3.000
 OCB  HAD1  CAD  CAC   109.33  3.000
 OCB  CAE   CAD  CAC   113.15  3.000
 OCB  HAE2  CAE  HAE1  106.03  3.000
 OCB  HAE2  CAE  CAF   109.45  3.000
 OCB  HAE1  CAE  CAF   109.47  3.000
 OCB  HAE2  CAE  CAD   109.33  3.000
 OCB  HAE1  CAE  CAD   109.41  3.000
 OCB  CAF   CAE  CAD   112.92  3.000
 OCB  HAF2  CAF  HAF1  106.38  3.000
 OCB  HAF2  CAF  CAG   109.97  3.000
 OCB  HAF1  CAF  CAG   109.65  3.000
 OCB  HAF2  CAF  CAE   109.40  3.000
 OCB  HAF1  CAF  CAE   109.37  3.000
 OCB  CAG   CAF  CAE   111.90  3.000
 OCB  HAG2  CAG  HAG1  105.55  3.000
 OCB  HAG2  CAG  CAH   107.20  3.000
 OCB  HAG1  CAG  CAH   108.44  3.000
 OCB  HAG2  CAG  CAF   110.60  3.000
 OCB  HAG1  CAG  CAF   110.66  3.000
 OCB  CAH   CAG  CAF   114.00  3.000
 OCB  OAK   CAH  OAI   123.80  3.000
 OCB  OAK   CAH  CAG   111.06  3.000
 OCB  OAI   CAH  CAG   125.08  3.000
 OCB  CAP   OAK  CAH   119.53  3.000
 OCB  HAP   CAP  CAO   111.02  3.000
 OCB  HAP   CAP  CAQ   109.13  3.000
 OCB  CAO   CAP  CAQ   108.35  3.000
 OCB  HAP   CAP  OAK   110.33  3.000
 OCB  CAO   CAP  OAK   110.61  3.000
 OCB  CAQ   CAP  OAK   107.28  3.000
 OCB  HAQ2  CAQ  HAQ1  106.02  3.000
 OCB  HAQ2  CAQ  CAR   109.70  3.000
 OCB  HAQ1  CAQ  CAR   107.91  3.000
 OCB  HAQ2  CAQ  CAP   110.25  3.000
 OCB  HAQ1  CAQ  CAP   108.53  3.000
 OCB  CAR   CAQ  CAP   114.08  3.000
 OCB  OAS   CAR  OAL   127.09  3.000
 OCB  OAS   CAR  CAQ   117.49  3.000
 OCB  OAL   CAR  CAQ   115.40  3.000
 OCB  HAO2  CAO  HAO1  107.81  3.000
 OCB  HAO2  CAO  NAN   105.35  3.000
 OCB  HAO1  CAO  NAN   106.26  3.000
 OCB  HAO2  CAO  CAP   107.55  3.000
 OCB  HAO1  CAO  CAP   110.81  3.000
 OCB  NAN   CAO  CAP   118.53  3.000
 OCB  CAM   NAN  CAJ   108.69  3.000
 OCB  CAM   NAN  CAT   109.47  3.000
 OCB  CAJ   NAN  CAT   108.08  3.000
 OCB  CAM   NAN  CAO   111.43  3.000
 OCB  CAJ   NAN  CAO   106.58  3.000
 OCB  CAT   NAN  CAO   112.43  3.000
 OCB  HAT3  CAT  HAT2  108.56  3.000
 OCB  HAT3  CAT  HAT1  110.46  3.000
 OCB  HAT2  CAT  HAT1  109.57  3.000
 OCB  HAT3  CAT  NAN   110.41  3.000
 OCB  HAT2  CAT  NAN   108.33  3.000
 OCB  HAT1  CAT  NAN   109.47  3.000
 OCB  HAJ3  CAJ  HAJ2  109.68  3.000
 OCB  HAJ3  CAJ  HAJ1  109.78  3.000
 OCB  HAJ2  CAJ  HAJ1  109.86  3.000
 OCB  HAJ3  CAJ  NAN   109.21  3.000
 OCB  HAJ2  CAJ  NAN   109.02  3.000
 OCB  HAJ1  CAJ  NAN   109.27  3.000
 OCB  HAM3  CAM  HAM2  109.56  3.000
 OCB  HAM3  CAM  HAM1  110.23  3.000
 OCB  HAM2  CAM  HAM1  109.33  3.000
 OCB  HAM3  CAM  NAN   109.30  3.000
 OCB  HAM2  CAM  NAN   108.58  3.000
 OCB  HAM1  CAM  NAN   109.82  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
 OCB  Var_01  CAD   CAC  CAB  CAA  -179.94  30.0  3
 OCB  Var_02  CAE   CAD  CAC  CAB  -179.11  30.0  3
 OCB  Var_03  CAF   CAE  CAD  CAC  -179.72  30.0  3
 OCB  Var_04  CAG   CAF  CAE  CAD  -178.53  30.0  3
 OCB  Var_05  CAH   CAG  CAF  CAE  -179.75  30.0  3
 OCB  Var_06  OAI   CAH  CAG  CAF    -1.40  30.0  3
 OCB  Var_07  OAL   CAR  CAQ  CAP  -166.13  30.0  3
 OCB  Var_08  CAT   NAN  CAO  CAP    70.56  30.0  3
 OCB  Var_09  HAA1  CAA  CAB  CAC  -179.01  30.0  3
 OCB  Var_10  HAT1  CAT  NAN  CAO    47.43  30.0  3
 OCB  Var_11  HAJ1  CAJ  NAN  CAO    62.69  30.0  3
 OCB  Var_12  HAM1  CAM  NAN  CAO    68.89  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
 OCB  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
 OCB  plan-1  CAQ  0.020
 OCB  plan-1  CAR  0.020
 OCB  plan-1  OAL  0.020
 OCB  plan-1  OAS  0.020
 OCB  plan-2  CAG  0.020
 OCB  plan-2  CAH  0.020
 OCB  plan-2  OAI  0.020
 OCB  plan-2  OAK  0.020

