# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 19 19:55:55 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  50  20  .  2021-08-19  2021-08-19  
;
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   8.5542   0.2020  -0.4595
 OCB  CAB   C  CH2   0  -0.418   7.2833   0.3372   0.3675
 OCB  CAC   C  CH2   0  -0.406   6.0172   0.1801  -0.4653
 OCB  CAD   C  CH2   0  -0.412   4.7374   0.3105   0.3502
 OCB  CAE   C  CH2   0  -0.416   3.4759   0.1286  -0.4834
 OCB  CAF   C  CH2   0  -0.419   2.1997   0.2504   0.3392
 OCB  CAG   C  CH2   0  -0.588   0.9593   0.0279  -0.5100
 OCB  CAH   C  C     0   0.617  -0.3265   0.1087   0.2590
 OCB  OAI   O  O     0  -0.435  -0.4250   0.3249   1.4384
 OCB  OAK   O  O2    0  -0.472  -1.3806  -0.0614  -0.5528
 OCB  CAP   C  CH1   0  -0.023  -2.6666  -0.3429  -0.0032
 OCB  CAQ   C  CH2   0  -0.593  -3.1100  -1.6860  -0.5674
 OCB  CAR   C  C     0   0.563  -2.1598  -2.7999  -0.2144
 OCB  OAL   O  OH1   0  -0.589  -2.4207  -3.8952  -0.9118
 OCB  OAS   O  O     0  -0.431  -1.2841  -2.7248   0.6099
 OCB  CAO   C  CH2   0  -0.318  -3.6876   0.6926  -0.4438
 OCB  NAN   N  NT    1  -0.393  -3.6244   2.0632   0.1746
 OCB  CAT   C  CH3   0  -0.551  -2.4361   2.8414  -0.2818
 OCB  CAJ   C  CH3   0  -0.550  -4.8524   2.7864  -0.2760
 OCB  CAM   C  CH3   0  -0.563  -3.6324   1.9941   1.6630
 OCB  HAA1  H  HCH3  0   0.226   9.4488   0.2997   0.1571
 OCB  HAA2  H  HCH3  0   0.215   8.5992  -0.7707  -0.9540
 OCB  HAA3  H  HCH3  0   0.216   8.6036   0.9669  -1.2368
 OCB  HAB1  H  HCH2  0   0.210   7.2855  -0.4113   1.1662
 OCB  HAB2  H  HCH2  0   0.210   7.2708   1.3114   0.8664
 OCB  HAC1  H  HCH2  0   0.207   6.0156   0.9273  -1.2669
 OCB  HAC2  H  HCH2  0   0.206   6.0313  -0.7960  -0.9635
 OCB  HAD1  H  HCH2  0   0.209   4.7460  -0.4289   1.1589
 OCB  HAD2  H  HCH2  0   0.209   4.7146   1.2917   0.8374
 OCB  HAE1  H  HCH2  0   0.214   3.4626   0.8682  -1.2915
 OCB  HAE2  H  HCH2  0   0.213   3.5020  -0.8523  -0.9709
 OCB  HAF1  H  HCH2  0   0.226   2.2238  -0.4782   1.1542
 OCB  HAF2  H  HCH2  0   0.227   2.1602   1.2376   0.8076
 OCB  HAG1  H  HCH2  0   0.278   0.9159   0.7512  -1.3309
 OCB  HAG2  H  HCH2  0   0.277   0.9940  -0.9548  -0.9921
 OCB  HAP   H  HCH1  0   0.292  -2.6165  -0.4080   1.0843
 OCB  HAQ1  H  HCH2  0   0.315  -4.0920  -1.9473  -0.1628
 OCB  HAQ2  H  HCH2  0   0.301  -3.2277  -1.6357  -1.6527
 OCB  HAL   H  HOH1  0   0.485  -1.8196  -4.6095  -0.6504
 OCB  HAO1  H  HCH2  0   0.321  -3.6443   0.8374  -1.5239
 OCB  HAO2  H  HCH2  0   0.316  -4.6769   0.3072  -0.1975
 OCB  HAT1  H  HCH3  0   0.299  -2.3483   2.7696  -1.3618
 OCB  HAT2  H  HCH3  0   0.301  -2.5786   3.8797   0.0040
 OCB  HAT3  H  HCH3  0   0.290  -1.5377   2.4755   0.1991
 OCB  HAJ1  H  HCH3  0   0.299  -5.7307   2.2750   0.1075
 OCB  HAJ2  H  HCH3  0   0.298  -4.8214   3.8030   0.1046
 OCB  HAJ3  H  HCH3  0   0.300  -4.8795   2.8028  -1.3621
 OCB  HAM1  H  HCH3  0   0.294  -2.6992   1.5689   2.0189
 OCB  HAM2  H  HCH3  0   0.303  -3.7370   3.0020   2.0547
 OCB  HAM3  H  HCH3  0   0.300  -4.4727   1.3874   1.9902

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  1.520  0.020  1.520
 OCB  CAF  HAF1  single  0.970  0.020  1.090
 OCB  CAF  HAF2  single  0.970  0.020  1.090
 OCB  CAG  CAH   single  1.500  0.020  1.500
 OCB  CAG  HAG1  single  0.970  0.020  1.090
 OCB  CAG  HAG2  single  0.970  0.020  1.090
 OCB  CAH  OAI   double  1.203  0.020  1.203
 OCB  CAH  OAK   single  1.341  0.020  1.341
 OCB  OAK  CAP   single  1.427  0.020  1.427
 OCB  CAP  CAQ   single  1.523  0.020  1.523
 OCB  CAP  CAO   single  1.520  0.020  1.520
 OCB  CAP  HAP   single  0.970  0.020  1.090
 OCB  CAQ  CAR   single  1.506  0.020  1.506
 OCB  CAQ  HAQ1  single  0.970  0.020  1.090
 OCB  CAQ  HAQ2  single  0.970  0.020  1.090
 OCB  CAR  OAL   single  1.324  0.020  1.324
 OCB  CAR  OAS   double  1.205  0.020  1.205
 OCB  OAL  HAL   single  0.850  0.020  0.980
 OCB  CAO  NAN   single  1.505  0.020  1.505
 OCB  CAO  HAO1  single  0.970  0.020  1.090
 OCB  CAO  HAO2  single  0.970  0.020  1.090
 OCB  NAN  CAT   single  1.492  0.020  1.492
 OCB  NAN  CAJ   single  1.495  0.020  1.495
 OCB  NAN  CAM   single  1.490  0.020  1.490
 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  107.61  3.000
 OCB  HAA2  CAA  HAA1  107.57  3.000
 OCB  HAA3  CAA  CAB   111.25  3.000
 OCB  HAA2  CAA  CAB   111.07  3.000
 OCB  HAA1  CAA  CAB   111.69  3.000
 OCB  HAB2  CAB  HAB1  106.02  3.000
 OCB  HAB2  CAB  CAC   109.35  3.000
 OCB  HAB1  CAB  CAC   109.27  3.000
 OCB  HAB2  CAB  CAA   109.64  3.000
 OCB  HAB1  CAB  CAA   109.51  3.000
 OCB  CAC   CAB  CAA   112.81  3.000
 OCB  HAC2  CAC  HAC1  105.95  3.000
 OCB  HAC2  CAC  CAD   109.30  3.000
 OCB  HAC1  CAC  CAD   109.39  3.000
 OCB  HAC2  CAC  CAB   109.24  3.000
 OCB  HAC1  CAC  CAB   109.31  3.000
 OCB  CAD   CAC  CAB   113.38  3.000
 OCB  HAD2  CAD  HAD1  106.03  3.000
 OCB  HAD2  CAD  CAE   109.45  3.000
 OCB  HAD1  CAD  CAE   109.26  3.000
 OCB  HAD2  CAD  CAC   109.41  3.000
 OCB  HAD1  CAD  CAC   109.32  3.000
 OCB  CAE   CAD  CAC   113.12  3.000
 OCB  HAE2  CAE  HAE1  106.05  3.000
 OCB  HAE2  CAE  CAF   109.38  3.000
 OCB  HAE1  CAE  CAF   109.52  3.000
 OCB  HAE2  CAE  CAD   109.31  3.000
 OCB  HAE1  CAE  CAD   109.46  3.000
 OCB  CAF   CAE  CAD   112.88  3.000
 OCB  HAF2  CAF  HAF1  106.44  3.000
 OCB  HAF2  CAF  CAG   110.01  3.000
 OCB  HAF1  CAF  CAG   109.69  3.000
 OCB  HAF2  CAF  CAE   109.50  3.000
 OCB  HAF1  CAF  CAE   109.32  3.000
 OCB  CAG   CAF  CAE   111.74  3.000
 OCB  HAG2  CAG  HAG1  105.31  3.000
 OCB  HAG2  CAG  CAH   107.53  3.000
 OCB  HAG1  CAG  CAH   108.34  3.000
 OCB  HAG2  CAG  CAF   110.58  3.000
 OCB  HAG1  CAG  CAF   110.77  3.000
 OCB  CAH   CAG  CAF   113.90  3.000
 OCB  OAK   CAH  OAI   123.49  3.000
 OCB  OAK   CAH  CAG   110.88  3.000
 OCB  OAI   CAH  CAG   125.61  3.000
 OCB  CAP   OAK  CAH   120.02  3.000
 OCB  HAP   CAP  CAO   111.14  3.000
 OCB  HAP   CAP  CAQ   109.28  3.000
 OCB  CAO   CAP  CAQ   107.34  3.000
 OCB  HAP   CAP  OAK   110.77  3.000
 OCB  CAO   CAP  OAK   111.07  3.000
 OCB  CAQ   CAP  OAK   107.08  3.000
 OCB  HAQ2  CAQ  HAQ1  106.37  3.000
 OCB  HAQ2  CAQ  CAR   109.56  3.000
 OCB  HAQ1  CAQ  CAR   107.64  3.000
 OCB  HAQ2  CAQ  CAP   111.02  3.000
 OCB  HAQ1  CAQ  CAP   109.58  3.000
 OCB  CAR   CAQ  CAP   112.44  3.000
 OCB  OAS   CAR  OAL   123.71  3.000
 OCB  OAS   CAR  CAQ   124.94  3.000
 OCB  OAL   CAR  CAQ   111.34  3.000
 OCB  HAL   OAL  CAR   110.19  3.000
 OCB  HAO2  CAO  HAO1  107.87  3.000
 OCB  HAO2  CAO  NAN   105.50  3.000
 OCB  HAO1  CAO  NAN   106.53  3.000
 OCB  HAO2  CAO  CAP   107.66  3.000
 OCB  HAO1  CAO  CAP   110.55  3.000
 OCB  NAN   CAO  CAP   118.25  3.000
 OCB  CAM   NAN  CAJ   108.62  3.000
 OCB  CAM   NAN  CAT   109.51  3.000
 OCB  CAJ   NAN  CAT   108.05  3.000
 OCB  CAM   NAN  CAO   111.59  3.000
 OCB  CAJ   NAN  CAO   106.40  3.000
 OCB  CAT   NAN  CAO   112.50  3.000
 OCB  HAT3  CAT  HAT2  108.36  3.000
 OCB  HAT3  CAT  HAT1  110.63  3.000
 OCB  HAT2  CAT  HAT1  109.60  3.000
 OCB  HAT3  CAT  NAN   110.42  3.000
 OCB  HAT2  CAT  NAN   108.27  3.000
 OCB  HAT1  CAT  NAN   109.52  3.000
 OCB  HAJ3  CAJ  HAJ2  109.69  3.000
 OCB  HAJ3  CAJ  HAJ1  109.86  3.000
 OCB  HAJ2  CAJ  HAJ1  109.89  3.000
 OCB  HAJ3  CAJ  NAN   109.22  3.000
 OCB  HAJ2  CAJ  NAN   108.90  3.000
 OCB  HAJ1  CAJ  NAN   109.27  3.000
 OCB  HAM3  CAM  HAM2  109.57  3.000
 OCB  HAM3  CAM  HAM1  110.32  3.000
 OCB  HAM2  CAM  HAM1  109.15  3.000
 OCB  HAM3  CAM  NAN   109.31  3.000
 OCB  HAM2  CAM  NAN   108.52  3.000
 OCB  HAM1  CAM  NAN   109.94  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  CONST_01  HAL   OAL  CAR  CAQ   180.00   0.0  0
 OCB  Var_01    CAD   CAC  CAB  CAA   179.89  30.0  3
 OCB  Var_02    CAE   CAD  CAC  CAB  -179.01  30.0  3
 OCB  Var_03    CAF   CAE  CAD  CAC   179.60  30.0  3
 OCB  Var_04    CAG   CAF  CAE  CAD  -178.47  30.0  3
 OCB  Var_05    CAH   CAG  CAF  CAE   178.80  30.0  3
 OCB  Var_06    OAI   CAH  CAG  CAF    -0.10  30.0  3
 OCB  Var_07    OAL   CAR  CAQ  CAP  -168.28  30.0  3
 OCB  Var_08    CAT   NAN  CAO  CAP    70.46  30.0  3
 OCB  Var_09    HAA1  CAA  CAB  CAC  -178.99  30.0  3
 OCB  Var_10    HAT1  CAT  NAN  CAO    47.05  30.0  3
 OCB  Var_11    HAJ1  CAJ  NAN  CAO    63.02  30.0  3
 OCB  Var_12    HAM1  CAM  NAN  CAO    69.13  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-1  HAL  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

