# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 00:07:38 2020
#   Inital geometry file: a 132 line input string
#   Ligand name: (E,2S,3R,4R)-4-methyl-2-(methylamino)-3-oxidanyl-10-quinolin-1-ium-1-yl-dec-6-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN[C@@H]([C@H](O)[C@H](C)C\C=C\CCC[n+]1cccc2ccccc12)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
 AUX  AUX  '(E,2S,3R,4R)-4-methyl-2-(methylamino)-3-oxidanyl-10-quinolin-1-ium-1-yl-dec-6-enoic acid'  ligand  55  26  .  2021-08-06  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_AUX
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
 AUX  C     C  C     0   0.545  -6.4242  -0.7007  -1.0130
 AUX  N     N  NH1   0  -0.584  -4.5393  -1.8123   0.1402
 AUX  O     O  O     0  -0.438  -6.5033  -1.5672  -1.8469
 AUX  CA    C  CH1   0  -0.245  -5.3224  -0.6100   0.0367
 AUX  CB    C  CH1   0   0.063  -4.4530   0.6265  -0.2790
 AUX  CE    C  C1    0  -0.210  -1.1853   2.1755   1.0575
 AUX  CH    C  CH2   0  -0.492   1.3171   2.2553   1.0895
 AUX  CN    C  CH3   0  -0.522  -5.2084  -2.9023   0.8246
 AUX  CZ    C  C1    0  -0.210  -0.0200   2.2279   0.4190
 AUX  CAA   C  CH2   0  -0.443   2.1539   1.0362   0.7027
 AUX  CAB   C  CR16  0  -0.347   5.0214  -2.3420   1.4544
 AUX  CAC   C  CR16  0  -0.112   5.7774  -2.3377   0.3139
 AUX  CAD   C  CR16  0   0.071   4.3037  -1.1997   1.7840
 AUX  CAE   C  CR16  0  -0.236   6.6024  -0.0278  -2.4594
 AUX  CAF   C  CR16  0  -0.238   5.8492   1.0968  -2.0777
 AUX  CAG   C  CR16  0  -0.294   6.5845  -1.1518  -1.6833
 AUX  CAH   C  CR16  0  -0.287   5.0892   1.0958  -0.9368
 AUX  CAI   C  CH2   0  -0.366   3.4822   1.0297   1.4435
 AUX  CAJ   C  CR66  0   0.042   5.8143  -1.1913  -0.5007
 AUX  CAK   C  CR66  0   0.414   5.0623  -0.0523  -0.1264
 AUX  NAL   N  NR6   1  -0.492   4.3251  -0.1087   1.0339
 AUX  OG1   O  OH1   0  -0.668  -4.0559   0.6075  -1.6362
 AUX  CG2   C  CH1   0  -0.256  -3.2612   0.7794   0.6729
 AUX  OXT   O  OH1   0  -0.594  -7.2915   0.3002  -0.9168
 AUX  HN    H  HNH1  0   0.346  -4.2421  -2.1207  -0.7763
 AUX  HA    H  HCH1  0   0.279  -5.8068  -0.4339   1.0023
 AUX  HB    H  HCH1  0   0.239  -5.0877   1.5121  -0.1697
 AUX  HE    H  H     0   0.233  -1.1778   2.1769   2.1452
 AUX  HH    H  HCH2  0   0.243   1.8599   3.1623   0.8036
 AUX  HHA   H  HCH2  0   0.244   1.1874   2.2909   2.1745
 AUX  HNA   H  HCH3  0   0.235  -4.5460  -3.7667   0.8613
 AUX  HNB   H  HCH3  0   0.226  -5.4217  -2.6107   1.8546
 AUX  HNC   H  HCH3  0   0.203  -6.1514  -3.2231   0.3666
 AUX  HZ    H  H     0   0.234  -0.0117   2.2293  -0.6695
 AUX  HAA   H  HCH2  0   0.259   1.6074   0.1221   0.9457
 AUX  HAAA  H  HCH2  0   0.254   2.3162   1.0307  -0.3782
 AUX  HAC   H  HCR6  0   0.309   6.3511  -3.2099   0.0285
 AUX  HAD   H  HCR6  0   0.350   3.6953  -1.1591   2.6755
 AUX  HAE   H  HCR6  0   0.285   7.1923   0.0033  -3.3646
 AUX  HAF   H  HCR6  0   0.291   5.8667   1.9845  -2.6948
 AUX  HAG   H  HCR6  0   0.287   7.1585  -2.0267  -1.9588
 AUX  HAH   H  HCR6  0   0.300   4.5236   1.9797  -0.6838
 AUX  HAI   H  HCH2  0   0.300   4.0473   1.9480   1.2960
 AUX  HAIA  H  HCH2  0   0.307   3.3206   0.9337   2.5152
 AUX  HOG1  H  HOH1  0   0.446  -3.3170  -0.0025  -1.7367
 AUX  HG2   H  HCH1  0   0.228  -2.5735  -0.0531   0.4839
 AUX  HXT   H  HOH1  0   0.481  -7.9612   0.2301  -1.6139
 AUX  CD1   C  CH3   0  -0.689  -3.7024   0.7074   2.1316
 AUX  CD2   C  CH2   0  -0.478  -2.5173   2.0948   0.3795
 AUX  HAB   H  HCR6  0   0.314   4.9657  -3.2007   2.1054
 AUX  HD1   H  HCH3  0   0.222  -4.4831   1.4412   2.3463
 AUX  HD1A  H  HCH3  0   0.241  -4.0853  -0.2798   2.3879
 AUX  HD1B  H  HCH3  0   0.241  -2.8716   0.9085   2.8072
 AUX  HD2   H  HCH2  0   0.226  -3.1490   2.9312   0.7018
 AUX  HD2A  H  HCH2  0   0.241  -2.3707   2.2073  -0.6964

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
 AUX  C    O     double    1.205  0.020  1.205
 AUX  C    CA    single    1.524  0.020  1.524
 AUX  N    CA    single    1.439  0.020  1.439
 AUX  N    CN    single    1.451  0.020  1.451
 AUX  CA   CB    single    1.544  0.020  1.544
 AUX  CB   OG1   single    1.414  0.020  1.414
 AUX  CB   CG2   single    1.533  0.020  1.533
 AUX  CE   CZ    double    1.330  0.020  1.330
 AUX  CE   CD2   single    1.497  0.020  1.497
 AUX  CH   CZ    single    1.496  0.020  1.496
 AUX  CH   CAA   single    1.528  0.020  1.528
 AUX  CAA  CAI   single    1.521  0.020  1.521
 AUX  CAB  CAC   aromatic  1.368  0.020  1.368
 AUX  CAB  CAD   aromatic  1.389  0.020  1.389
 AUX  CAC  CAJ   aromatic  1.407  0.020  1.407
 AUX  CAD  NAL   aromatic  1.324  0.020  1.324
 AUX  CAE  CAF   aromatic  1.406  0.020  1.406
 AUX  CAE  CAG   aromatic  1.366  0.020  1.366
 AUX  CAF  CAH   aromatic  1.371  0.020  1.371
 AUX  CAG  CAJ   aromatic  1.412  0.020  1.412
 AUX  CAH  CAK   aromatic  1.406  0.020  1.406
 AUX  CAI  NAL   single    1.474  0.020  1.474
 AUX  CAJ  CAK   aromatic  1.415  0.020  1.415
 AUX  CAK  NAL   aromatic  1.376  0.020  1.376
 AUX  CD1  CG2   single    1.526  0.020  1.526
 AUX  CD2  CG2   single    1.539  0.020  1.539
 AUX  C    OXT   single    1.328  0.020  1.328
 AUX  N    HN    single    0.890  0.020  1.040
 AUX  CA   HA    single    0.970  0.020  1.090
 AUX  CB   HB    single    0.970  0.020  1.090
 AUX  CE   HE    single    0.930  0.020  1.080
 AUX  CH   HH    single    0.970  0.020  1.090
 AUX  CH   HHA   single    0.970  0.020  1.090
 AUX  CN   HNA   single    0.970  0.020  1.090
 AUX  CN   HNB   single    0.970  0.020  1.090
 AUX  CN   HNC   single    0.970  0.020  1.090
 AUX  CZ   HZ    single    0.930  0.020  1.080
 AUX  CAA  HAA   single    0.970  0.020  1.090
 AUX  CAA  HAAA  single    0.970  0.020  1.090
 AUX  CAB  HAB   single    0.930  0.020  1.080
 AUX  CAC  HAC   single    0.930  0.020  1.080
 AUX  CAD  HAD   single    0.930  0.020  1.080
 AUX  CAE  HAE   single    0.930  0.020  1.080
 AUX  CAF  HAF   single    0.930  0.020  1.080
 AUX  CAG  HAG   single    0.930  0.020  1.080
 AUX  CAH  HAH   single    0.930  0.020  1.080
 AUX  CAI  HAI   single    0.970  0.020  1.090
 AUX  CAI  HAIA  single    0.970  0.020  1.090
 AUX  CD1  HD1   single    0.970  0.020  1.090
 AUX  CD1  HD1A  single    0.970  0.020  1.090
 AUX  CD1  HD1B  single    0.970  0.020  1.090
 AUX  CD2  HD2   single    0.970  0.020  1.090
 AUX  CD2  HD2A  single    0.970  0.020  1.090
 AUX  OG1  HOG1  single    0.850  0.020  0.980
 AUX  CG2  HG2   single    0.970  0.020  1.090
 AUX  OXT  HXT   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
 AUX  OXT   C    CA    112.17  3.000
 AUX  OXT   C    O     123.31  3.000
 AUX  CA    C    O     124.51  3.000
 AUX  HN    N    CN    109.50  3.000
 AUX  HN    N    CA    110.46  3.000
 AUX  CN    N    CA    114.26  3.000
 AUX  HA    CA   CB    107.50  3.000
 AUX  HA    CA   N     108.17  3.000
 AUX  CB    CA   N     112.17  3.000
 AUX  HA    CA   C     107.29  3.000
 AUX  CB    CA   C     108.29  3.000
 AUX  N     CA   C     113.16  3.000
 AUX  HB    CB   CG2   107.94  3.000
 AUX  HB    CB   OG1   105.63  3.000
 AUX  CG2   CB   OG1   112.27  3.000
 AUX  HB    CB   CA    107.51  3.000
 AUX  CG2   CB   CA    112.99  3.000
 AUX  OG1   CB   CA    110.09  3.000
 AUX  HE    CE   CD2   117.33  3.000
 AUX  HE    CE   CZ    118.30  3.000
 AUX  CD2   CE   CZ    124.36  3.000
 AUX  HHA   CH   HH    106.91  3.000
 AUX  HHA   CH   CAA   110.00  3.000
 AUX  HH    CH   CAA   108.86  3.000
 AUX  HHA   CH   CZ    109.83  3.000
 AUX  HH    CH   CZ    109.95  3.000
 AUX  CAA   CH   CZ    111.18  3.000
 AUX  HNC   CN   HNB   107.72  3.000
 AUX  HNC   CN   HNA   107.75  3.000
 AUX  HNB   CN   HNA   107.39  3.000
 AUX  HNC   CN   N     114.81  3.000
 AUX  HNB   CN   N     109.54  3.000
 AUX  HNA   CN   N     109.36  3.000
 AUX  HZ    CZ   CH    116.19  3.000
 AUX  HZ    CZ   CE    119.13  3.000
 AUX  CH    CZ   CE    124.66  3.000
 AUX  HAAA  CAA  HAA   106.87  3.000
 AUX  HAAA  CAA  CAI   110.61  3.000
 AUX  HAA   CAA  CAI   108.97  3.000
 AUX  HAAA  CAA  CH    109.60  3.000
 AUX  HAA   CAA  CH    109.70  3.000
 AUX  CAI   CAA  CH    110.99  3.000
 AUX  HAB   CAB  CAD   119.00  3.000
 AUX  HAB   CAB  CAC   122.27  3.000
 AUX  CAD   CAB  CAC   118.73  3.000
 AUX  HAC   CAC  CAJ   119.35  3.000
 AUX  HAC   CAC  CAB   120.67  3.000
 AUX  CAJ   CAC  CAB   119.98  3.000
 AUX  HAD   CAD  NAL   116.47  3.000
 AUX  HAD   CAD  CAB   121.19  3.000
 AUX  NAL   CAD  CAB   122.34  3.000
 AUX  HAE   CAE  CAG   120.44  3.000
 AUX  HAE   CAE  CAF   119.77  3.000
 AUX  CAG   CAE  CAF   119.79  3.000
 AUX  HAF   CAF  CAH   118.99  3.000
 AUX  HAF   CAF  CAE   119.53  3.000
 AUX  CAH   CAF  CAE   121.48  3.000
 AUX  HAG   CAG  CAJ   118.69  3.000
 AUX  HAG   CAG  CAE   120.91  3.000
 AUX  CAJ   CAG  CAE   120.40  3.000
 AUX  HAH   CAH  CAK   121.58  3.000
 AUX  HAH   CAH  CAF   119.01  3.000
 AUX  CAK   CAH  CAF   119.41  3.000
 AUX  HAIA  CAI  HAI   106.56  3.000
 AUX  HAIA  CAI  NAL   106.89  3.000
 AUX  HAI   CAI  NAL   108.48  3.000
 AUX  HAIA  CAI  CAA   110.51  3.000
 AUX  HAI   CAI  CAA   112.57  3.000
 AUX  NAL   CAI  CAA   111.54  3.000
 AUX  CAK   CAJ  CAG   119.26  3.000
 AUX  CAK   CAJ  CAC   119.26  3.000
 AUX  CAG   CAJ  CAC   121.48  3.000
 AUX  NAL   CAK  CAJ   118.34  3.000
 AUX  NAL   CAK  CAH   122.00  3.000
 AUX  CAJ   CAK  CAH   119.65  3.000
 AUX  CAK   NAL  CAI   120.59  3.000
 AUX  CAK   NAL  CAD   121.34  3.000
 AUX  CAI   NAL  CAD   118.00  3.000
 AUX  HOG1  OG1  CB    108.90  3.000
 AUX  HG2   CG2  CD2   108.23  3.000
 AUX  HG2   CG2  CD1   108.08  3.000
 AUX  CD2   CG2  CD1   111.24  3.000
 AUX  HG2   CG2  CB    107.75  3.000
 AUX  CD2   CG2  CB    110.03  3.000
 AUX  CD1   CG2  CB    111.36  3.000
 AUX  HXT   OXT  C     110.17  3.000
 AUX  HD1B  CD1  HD1A  106.82  3.000
 AUX  HD1B  CD1  HD1   107.40  3.000
 AUX  HD1A  CD1  HD1   108.13  3.000
 AUX  HD1B  CD1  CG2   111.33  3.000
 AUX  HD1A  CD1  CG2   111.67  3.000
 AUX  HD1   CD1  CG2   111.27  3.000
 AUX  HD2A  CD2  HD2   106.76  3.000
 AUX  HD2A  CD2  CG2   109.93  3.000
 AUX  HD2   CD2  CG2   108.50  3.000
 AUX  HD2A  CD2  CE    108.75  3.000
 AUX  HD2   CD2  CE    109.78  3.000
 AUX  CG2   CD2  CE    112.94  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
 AUX  CONST_01  CAG  CAJ  CAC  CAB   180.00   0.0  0
 AUX  CONST_02  CAK  CAJ  CAC  CAB     0.00   0.0  0
 AUX  CONST_03  CAK  NAL  CAD  CAB     0.00   0.0  0
 AUX  CONST_04  NAL  CAD  CAB  CAC     0.00   0.0  0
 AUX  CONST_05  CAE  CAG  CAJ  CAC   180.00   0.0  0
 AUX  CONST_06  CAH  CAK  CAJ  CAC   180.00   0.0  0
 AUX  CONST_07  NAL  CAK  CAJ  CAC     0.00   0.0  0
 AUX  CONST_08  CAJ  CAC  CAB  CAD     0.00   0.0  0
 AUX  CONST_09  CAH  CAK  NAL  CAD   180.00   0.0  0
 AUX  CONST_10  CAJ  CAK  NAL  CAD     0.00   0.0  0
 AUX  CONST_11  CAK  CAH  CAF  CAE     0.00   0.0  0
 AUX  CONST_12  CAK  CAJ  CAG  CAE     0.00   0.0  0
 AUX  CONST_13  CAJ  CAG  CAE  CAF     0.00   0.0  0
 AUX  CONST_14  CAJ  CAK  CAH  CAF     0.00   0.0  0
 AUX  CONST_15  NAL  CAK  CAH  CAF   180.00   0.0  0
 AUX  CONST_16  CAH  CAF  CAE  CAG     0.00   0.0  0
 AUX  CONST_17  CAH  CAK  CAJ  CAG     0.00   0.0  0
 AUX  CONST_18  NAL  CAK  CAJ  CAG   180.00   0.0  0
 AUX  CONST_19  CAI  NAL  CAD  CAB   180.00   0.0  0
 AUX  CONST_20  CAI  NAL  CAK  CAH     0.00   0.0  0
 AUX  CONST_21  CAJ  CAK  NAL  CAI   180.00   0.0  0
 AUX  CONST_22  HAD  CAD  CAB  CAC   180.00   0.0  0
 AUX  CONST_23  HAG  CAG  CAJ  CAC     0.00   0.0  0
 AUX  CONST_24  HAC  CAC  CAB  CAD   180.00   0.0  0
 AUX  CONST_25  HAH  CAH  CAF  CAE   180.00   0.0  0
 AUX  CONST_26  HAF  CAF  CAE  CAG   180.00   0.0  0
 AUX  CONST_27  HAE  CAE  CAF  CAH   180.00   0.0  0
 AUX  CONST_28  HAB  CAB  CAC  CAJ   180.00   0.0  0
 AUX  CONST_29  HXT  OXT  C    O       0.00   0.0  0
 AUX  Var_01    CAD  NAL  CAI  CAA   -96.50  30.0  2
 AUX  Var_02    NAL  CAI  CAA  CH   -177.42  30.0  3
 AUX  Var_03    CD2  CE   CZ   CH   -177.51   0.0  2
 AUX  Var_04    CAA  CH   CZ   CE    118.36  30.0  2
 AUX  Var_05    CG2  CD2  CE   CZ    115.62  30.0  3
 AUX  Var_06    CAI  CAA  CH   CZ   -176.97  30.0  3
 AUX  Var_07    HNA  CN   N    CA   -179.77  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
 AUX  chir_01  CA   C    N    CB   negativ
 AUX  chir_02  CB   OG1  CA   CG2  negativ
 AUX  chir_03  CG2  CB   CD1  CD2  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
 AUX  plan-1  CAB  0.020
 AUX  plan-1  CAC  0.020
 AUX  plan-1  CAD  0.020
 AUX  plan-1  CAE  0.020
 AUX  plan-1  CAF  0.020
 AUX  plan-1  CAG  0.020
 AUX  plan-1  CAH  0.020
 AUX  plan-1  CAI  0.020
 AUX  plan-1  CAJ  0.020
 AUX  plan-1  CAK  0.020
 AUX  plan-1  NAL  0.020
 AUX  plan-1  HAH  0.020
 AUX  plan-1  HAC  0.020
 AUX  plan-1  HAD  0.020
 AUX  plan-1  HAE  0.020
 AUX  plan-1  HAF  0.020
 AUX  plan-1  HAG  0.020
 AUX  plan-1  HAB  0.020
 AUX  plan-2  C    0.020
 AUX  plan-2  O    0.020
 AUX  plan-2  CA   0.020
 AUX  plan-2  OXT  0.020
 AUX  plan-2  HXT  0.020
 AUX  plan-3  CE   0.020
 AUX  plan-3  CH   0.020
 AUX  plan-3  CZ   0.020
 AUX  plan-3  HE   0.020
 AUX  plan-3  HZ   0.020
 AUX  plan-3  CD2  0.020

