# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 09:47:36 2020
#   Inital geometry file: a 85 line input string
#   Ligand name: (2S)-2-(1H-indol-3-yl)hexanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCC[C@H](C(O)=O)c1c[nH]c2ccccc12
#
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
 2S2  2S2  '(2S)-2-(1H-indol-3-yl)hexanoic acid'  ligand  34  17  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_2S2
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
 2S2  OAC   O  OH1   0  -0.586  -0.6140  -1.2103  -2.2150
 2S2  CAN   C  C     0   0.559  -1.1323  -1.1821  -0.9929
 2S2  OAB   O  O     0  -0.445  -1.7232  -2.1143  -0.5061
 2S2  CAR   C  CH1   0  -0.463  -0.8348   0.1198  -0.2773
 2S2  CAL   C  CH2   0  -0.407  -1.9313   0.4927   0.7168
 2S2  CAK   C  CH2   0  -0.420  -3.2793   0.7803   0.0671
 2S2  CAJ   C  CH2   0  -0.420  -4.3170   1.2639   1.0734
 2S2  CAI   C  CH3   0  -0.662  -5.6704   1.5491   0.4378
 2S2  CAO   C  CR5   0   0.023   0.5119  -0.0500   0.3692
 2S2  CAQ   C  CR56  0   0.034   1.7849   0.2640  -0.2083
 2S2  CAG   C  CR16  0  -0.372   2.1881   0.8095  -1.4329
 2S2  CAE   C  CR16  0  -0.269   3.5354   1.0015  -1.6665
 2S2  CAD   C  CR16  0  -0.284   4.4961   0.6534  -0.7017
 2S2  CAF   C  CR16  0  -0.304   4.1287   0.1095   0.5136
 2S2  CAP   C  CR56  0   0.356   2.7671  -0.0797   0.7468
 2S2  NM    N  NR15  0  -0.688   2.1163  -0.5827   1.8350
 2S2  CAH   C  CR15  0  -0.071   0.7710  -0.5659   1.6093
 2S2  HOAC  H  HOH1  0   0.477  -0.7609  -2.0807  -2.6150
 2S2  HAR   H  HCH1  0   0.274  -0.7580   0.9141  -1.0270
 2S2  HAL   H  HCH2  0   0.227  -2.0437  -0.2944   1.4670
 2S2  HALA  H  HCH2  0   0.236  -1.5959   1.3840   1.2528
 2S2  HAK   H  HCH2  0   0.213  -3.1524   1.5374  -0.7147
 2S2  HAKA  H  HCH2  0   0.217  -3.6574  -0.1170  -0.4323
 2S2  HAJ   H  HCH2  0   0.213  -4.4317   0.5150   1.8630
 2S2  HAJA  H  HCH2  0   0.213  -3.9474   2.1689   1.5653
 2S2  HAI   H  HCH3  0   0.217  -5.5856   2.3074  -0.3425
 2S2  HAIA  H  HCH3  0   0.217  -6.0905   0.6518  -0.0198
 2S2  HAIB  H  HCH3  0   0.227  -6.3884   1.9114   1.1746
 2S2  HAG   H  HCR6  0   0.239   1.4579   1.0747  -2.1875
 2S2  HAE   H  HCR6  0   0.246   3.8621   1.4243  -2.6076
 2S2  HAD   H  HCR6  0   0.250   5.5447   0.8131  -0.9170
 2S2  HAF   H  HCR6  0   0.259   4.8703  -0.1576   1.2559
 2S2  HAH   H  HCR5  0   0.285   0.0892  -0.9240   2.3643
 2S2  HNM   H  HNR5  0   0.410   2.5513  -0.9093   2.6812

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
 2S2  CAN  OAC   single    1.328  0.020  1.328
 2S2  OAC  HOAC  single    0.850  0.020  0.980
 2S2  OAB  CAN   double    1.206  0.020  1.206
 2S2  CAR  CAN   single    1.515  0.020  1.515
 2S2  CAL  CAR   single    1.526  0.020  1.526
 2S2  CAR  CAO   single    1.503  0.020  1.503
 2S2  CAR  HAR   single    0.970  0.020  1.090
 2S2  CAK  CAL   single    1.524  0.020  1.524
 2S2  CAL  HAL   single    0.970  0.020  1.090
 2S2  CAL  HALA  single    0.970  0.020  1.090
 2S2  CAJ  CAK   single    1.524  0.020  1.524
 2S2  CAK  HAK   single    0.970  0.020  1.090
 2S2  CAK  HAKA  single    0.970  0.020  1.090
 2S2  CAI  CAJ   single    1.522  0.020  1.522
 2S2  CAJ  HAJ   single    0.970  0.020  1.090
 2S2  CAJ  HAJA  single    0.970  0.020  1.090
 2S2  CAI  HAI   single    0.970  0.020  1.090
 2S2  CAI  HAIA  single    0.970  0.020  1.090
 2S2  CAI  HAIB  single    0.970  0.020  1.090
 2S2  CAH  CAO   aromatic  1.368  0.020  1.368
 2S2  CAO  CAQ   aromatic  1.433  0.020  1.433
 2S2  CAP  CAQ   aromatic  1.412  0.020  1.412
 2S2  CAQ  CAG   aromatic  1.400  0.020  1.400
 2S2  CAG  CAE   aromatic  1.381  0.020  1.381
 2S2  CAG  HAG   single    0.930  0.020  1.080
 2S2  CAD  CAE   aromatic  1.405  0.020  1.405
 2S2  CAE  HAE   single    0.930  0.020  1.080
 2S2  CAF  CAD   aromatic  1.381  0.020  1.381
 2S2  CAD  HAD   single    0.930  0.020  1.080
 2S2  CAP  CAF   aromatic  1.394  0.020  1.394
 2S2  CAF  HAF   single    0.930  0.020  1.080
 2S2  NM   CAP   aromatic  1.364  0.020  1.364
 2S2  CAH  NM    aromatic  1.364  0.020  1.364
 2S2  CAH  HAH   single    0.930  0.020  1.080
 2S2  NM   HNM   single    0.860  0.020  1.020

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
 2S2  HOAC  OAC  CAN   109.86  3.000
 2S2  CAR   CAN  OAB   124.72  3.000
 2S2  CAR   CAN  OAC   112.11  3.000
 2S2  OAB   CAN  OAC   123.11  3.000
 2S2  HAR   CAR  CAO   108.27  3.000
 2S2  HAR   CAR  CAL   108.61  3.000
 2S2  CAO   CAR  CAL   113.02  3.000
 2S2  HAR   CAR  CAN   108.29  3.000
 2S2  CAO   CAR  CAN   106.38  3.000
 2S2  CAL   CAR  CAN   112.12  3.000
 2S2  HALA  CAL  HAL   106.39  3.000
 2S2  HALA  CAL  CAK   109.07  3.000
 2S2  HAL   CAL  CAK   109.73  3.000
 2S2  HALA  CAL  CAR   107.35  3.000
 2S2  HAL   CAL  CAR   110.18  3.000
 2S2  CAK   CAL  CAR   113.83  3.000
 2S2  HAKA  CAK  HAK   106.32  3.000
 2S2  HAKA  CAK  CAJ   109.04  3.000
 2S2  HAK   CAK  CAJ   109.31  3.000
 2S2  HAKA  CAK  CAL   110.21  3.000
 2S2  HAK   CAK  CAL   109.40  3.000
 2S2  CAJ   CAK  CAL   112.37  3.000
 2S2  HAJA  CAJ  HAJ   106.08  3.000
 2S2  HAJA  CAJ  CAI   109.45  3.000
 2S2  HAJ   CAJ  CAI   109.65  3.000
 2S2  HAJA  CAJ  CAK   109.22  3.000
 2S2  HAJ   CAJ  CAK   109.30  3.000
 2S2  CAI   CAJ  CAK   112.90  3.000
 2S2  HAIB  CAI  HAIA  107.64  3.000
 2S2  HAIB  CAI  HAI   107.66  3.000
 2S2  HAIA  CAI  HAI   107.54  3.000
 2S2  HAIB  CAI  CAJ   111.44  3.000
 2S2  HAIA  CAI  CAJ   111.30  3.000
 2S2  HAI   CAI  CAJ   111.08  3.000
 2S2  CAH   CAO  CAQ   106.25  3.000
 2S2  CAQ   CAO  CAR   126.72  3.000
 2S2  CAH   CAO  CAR   127.01  3.000
 2S2  CAP   CAQ  CAG   119.08  3.000
 2S2  CAG   CAQ  CAO   133.94  3.000
 2S2  CAP   CAQ  CAO   106.98  3.000
 2S2  HAG   CAG  CAE   120.39  3.000
 2S2  HAG   CAG  CAQ   120.71  3.000
 2S2  CAE   CAG  CAQ   118.90  3.000
 2S2  HAE   CAE  CAD   119.16  3.000
 2S2  HAE   CAE  CAG   119.74  3.000
 2S2  CAD   CAE  CAG   121.09  3.000
 2S2  HAD   CAD  CAF   119.39  3.000
 2S2  HAD   CAD  CAE   119.30  3.000
 2S2  CAF   CAD  CAE   121.31  3.000
 2S2  HAF   CAF  CAP   121.38  3.000
 2S2  HAF   CAF  CAD   121.21  3.000
 2S2  CAP   CAF  CAD   117.41  3.000
 2S2  NM    CAP  CAF   130.50  3.000
 2S2  NM    CAP  CAQ   107.30  3.000
 2S2  CAF   CAP  CAQ   122.20  3.000
 2S2  HNM   NM   CAH   124.73  3.000
 2S2  HNM   NM   CAP   125.76  3.000
 2S2  CAH   NM   CAP   109.51  3.000
 2S2  HAH   CAH  NM    120.23  3.000
 2S2  HAH   CAH  CAO   129.81  3.000
 2S2  NM    CAH  CAO   109.96  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
 2S2  CONST_01  CAP   NM   CAH  CAO     0.00   0.0  0
 2S2  CONST_02  CAF   CAP  CAQ  CAO   180.00   0.0  0
 2S2  CONST_03  NM    CAP  CAQ  CAO     0.00   0.0  0
 2S2  CONST_04  CAE   CAG  CAQ  CAO   180.00   0.0  0
 2S2  CONST_05  NM    CAH  CAO  CAQ     0.00   0.0  0
 2S2  CONST_06  CAD   CAF  CAP  CAQ     0.00   0.0  0
 2S2  CONST_07  CAH   NM   CAP  CAQ     0.00   0.0  0
 2S2  CONST_08  CAD   CAE  CAG  CAQ     0.00   0.0  0
 2S2  CONST_09  CAH   CAO  CAQ  CAG   180.00   0.0  0
 2S2  CONST_10  CAF   CAP  CAQ  CAG     0.00   0.0  0
 2S2  CONST_11  NM    CAP  CAQ  CAG   180.00   0.0  0
 2S2  CONST_12  CAF   CAD  CAE  CAG     0.00   0.0  0
 2S2  CONST_13  CAP   CAQ  CAG  CAE     0.00   0.0  0
 2S2  CONST_14  CAP   CAF  CAD  CAE     0.00   0.0  0
 2S2  CONST_15  NM    CAP  CAF  CAD   180.00   0.0  0
 2S2  CONST_16  CAH   NM   CAP  CAF   180.00   0.0  0
 2S2  CONST_17  CAH   CAO  CAQ  CAP     0.00   0.0  0
 2S2  CONST_18  NM    CAH  CAO  CAR   180.00   0.0  0
 2S2  CONST_19  CAP   CAQ  CAO  CAR   180.00   0.0  0
 2S2  CONST_20  CAG   CAQ  CAO  CAR     0.00   0.0  0
 2S2  CONST_21  HNM   NM   CAH  CAO   180.00   0.0  0
 2S2  CONST_22  HAG   CAG  CAQ  CAO     0.00   0.0  0
 2S2  CONST_23  HAH   CAH  CAO  CAQ   180.00   0.0  0
 2S2  CONST_24  HAF   CAF  CAP  CAQ   180.00   0.0  0
 2S2  CONST_25  HAE   CAE  CAG  CAQ   180.00   0.0  0
 2S2  CONST_26  HAD   CAD  CAE  CAG   180.00   0.0  0
 2S2  CONST_27  HOAC  OAC  CAN  OAB     0.00   0.0  0
 2S2  Var_01    CAJ   CAK  CAL  CAR  -175.10  30.0  1
 2S2  Var_02    CAI   CAJ  CAK  CAL  -179.75  30.0  1
 2S2  Var_03    HAI   CAI  CAJ  CAK   -58.87  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
 2S2  chir_01  CAR  CAN  CAL  CAO  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
 2S2  plan-1  CAR   0.020
 2S2  plan-1  CAO   0.020
 2S2  plan-1  CAQ   0.020
 2S2  plan-1  CAG   0.020
 2S2  plan-1  CAE   0.020
 2S2  plan-1  CAD   0.020
 2S2  plan-1  CAF   0.020
 2S2  plan-1  CAP   0.020
 2S2  plan-1  NM    0.020
 2S2  plan-1  CAH   0.020
 2S2  plan-1  HAG   0.020
 2S2  plan-1  HAE   0.020
 2S2  plan-1  HAD   0.020
 2S2  plan-1  HAF   0.020
 2S2  plan-1  HAH   0.020
 2S2  plan-1  HNM   0.020
 2S2  plan-2  OAC   0.020
 2S2  plan-2  CAN   0.020
 2S2  plan-2  OAB   0.020
 2S2  plan-2  CAR   0.020
 2S2  plan-2  HOAC  0.020

