# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 12 04:03:05 2022
#   Inital geometry file: a 63 line input string
#   Ligand name: 2-(5-hydroxy-1H-indol-3-yl)ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)Cc1c[nH]c2ccc(O)cc12
#
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
 HID  HID  '2-(5-hydroxy-1H-indol-3-yl)ethanoic acid'  ligand  22  14  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_HID
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
 HID  OAA   O  O      0  -0.597   2.2324   0.8070   1.3214
 HID  OAB   O  OC    -1  -0.631   3.5753   1.6716  -0.2321
 HID  CAD   C  CR16   0  -0.364  -3.0805   0.0779   0.3884
 HID  CAE   C  CR16   0  -0.293  -2.5832  -1.2104   0.3857
 HID  CAF   C  CR15   0  -0.098   0.7930  -2.1882  -0.3652
 HID  CAG   C  CR16   0  -0.517  -0.9174   0.9957  -0.2202
 HID  CAH   C  CH2    0  -0.726   2.1065  -0.0557  -0.9112
 HID  NAI   N  NR15   0  -0.690  -0.4830  -2.5305  -0.0113
 HID  CAJ   C  C      0   0.415   2.6816   0.8948   0.1655
 HID  CAK   C  CR6    0   0.350  -2.2531   1.1762   0.0848
 HID  CAL   C  CR5    0   0.051   0.9034  -0.8329  -0.5110
 HID  CAM   C  CR56   0   0.323  -1.2389  -1.3943   0.0717
 HID  CAN   C  CR56   0   0.060  -0.3975  -0.3052  -0.2356
 HID  HOAC  H  HOH1   0   0.467  -2.1868   3.0810  -0.0899
 HID  HAD   H  HCR6   0   0.253  -4.1225   0.2540   0.6253
 HID  HAE   H  HCR6   0   0.256  -3.2289  -2.0474   0.6206
 HID  HAF   H  HCR5   0   0.271   1.5466  -2.9505  -0.4909
 HID  HAG   H  HCR6   0   0.248  -0.2830   1.8457  -0.4499
 HID  HAH   H  HCH2   0   0.227   1.8922   0.5375  -1.8071
 HID  HAHA  H  HCH2   0   0.244   2.9053  -0.7431  -1.2097
 HID  HNAI  H  HNR5   0   0.401  -0.8098  -3.4683   0.1432
 HID  OAC   O  OH1    0  -0.651  -2.8384   2.4022   0.1155

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
 HID  OAA  CAJ   deloc     1.243  0.020  1.243
 HID  OAB  CAJ   deloc     1.249  0.020  1.249
 HID  OAC  CAK   single    1.359  0.020  1.359
 HID  CAD  CAE   aromatic  1.381  0.020  1.381
 HID  CAD  CAK   aromatic  1.408  0.020  1.408
 HID  CAE  CAM   aromatic  1.393  0.020  1.393
 HID  CAF  NAI   aromatic  1.368  0.020  1.368
 HID  CAF  CAL   aromatic  1.368  0.020  1.368
 HID  CAG  CAK   aromatic  1.382  0.020  1.382
 HID  CAG  CAN   aromatic  1.401  0.020  1.401
 HID  CAH  CAJ   single    1.547  0.020  1.547
 HID  CAH  CAL   single    1.487  0.020  1.487
 HID  NAI  CAM   aromatic  1.367  0.020  1.367
 HID  CAL  CAN   aromatic  1.431  0.020  1.431
 HID  CAM  CAN   aromatic  1.410  0.020  1.410
 HID  OAC  HOAC  single    0.850  0.020  0.980
 HID  CAD  HAD   single    0.930  0.020  1.080
 HID  CAE  HAE   single    0.930  0.020  1.080
 HID  CAF  HAF   single    0.930  0.020  1.080
 HID  CAG  HAG   single    0.930  0.020  1.080
 HID  CAH  HAH   single    0.970  0.020  1.090
 HID  CAH  HAHA  single    0.970  0.020  1.090
 HID  NAI  HNAI  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
 HID  HAD   CAD  CAK  119.05  3.000
 HID  HAD   CAD  CAE  119.91  3.000
 HID  CAK   CAD  CAE  121.04  3.000
 HID  HAE   CAE  CAM  121.49  3.000
 HID  HAE   CAE  CAD  120.39  3.000
 HID  CAM   CAE  CAD  118.11  3.000
 HID  HAF   CAF  CAL  129.14  3.000
 HID  HAF   CAF  NAI  120.32  3.000
 HID  CAL   CAF  NAI  110.54  3.000
 HID  HAG   CAG  CAN  120.54  3.000
 HID  HAG   CAG  CAK  120.62  3.000
 HID  CAN   CAG  CAK  118.84  3.000
 HID  HAHA  CAH  HAH  105.05  3.000
 HID  HAHA  CAH  CAL  109.60  3.000
 HID  HAH   CAH  CAL  110.16  3.000
 HID  HAHA  CAH  CAJ  107.71  3.000
 HID  HAH   CAH  CAJ  108.01  3.000
 HID  CAL   CAH  CAJ  115.75  3.000
 HID  HNAI  NAI  CAM  125.90  3.000
 HID  HNAI  NAI  CAF  125.21  3.000
 HID  CAM   NAI  CAF  108.88  3.000
 HID  CAH   CAJ  OAB  115.25  3.000
 HID  CAH   CAJ  OAA  117.99  3.000
 HID  OAB   CAJ  OAA  126.75  3.000
 HID  CAG   CAK  CAD  120.90  3.000
 HID  CAG   CAK  OAC  122.63  3.000
 HID  CAD   CAK  OAC  116.47  3.000
 HID  CAN   CAL  CAH  126.50  3.000
 HID  CAN   CAL  CAF  105.76  3.000
 HID  CAH   CAL  CAF  127.72  3.000
 HID  CAN   CAM  NAI  107.38  3.000
 HID  CAN   CAM  CAE  121.54  3.000
 HID  NAI   CAM  CAE  131.08  3.000
 HID  CAM   CAN  CAL  107.44  3.000
 HID  CAM   CAN  CAG  119.56  3.000
 HID  CAL   CAN  CAG  133.00  3.000
 HID  HOAC  OAC  CAK  109.86  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
 HID  CONST_01  NAI   CAM  CAE  CAD   180.00   0.0  0
 HID  CONST_02  CAN   CAM  CAE  CAD     0.00   0.0  0
 HID  CONST_03  CAN   CAG  CAK  CAD     0.00   0.0  0
 HID  CONST_04  CAG   CAK  CAD  CAE     0.00   0.0  0
 HID  CONST_05  CAF   NAI  CAM  CAE   180.00   0.0  0
 HID  CONST_06  CAG   CAN  CAM  CAE     0.00   0.0  0
 HID  CONST_07  CAL   CAN  CAM  CAE   180.00   0.0  0
 HID  CONST_08  CAN   CAM  NAI  CAF     0.00   0.0  0
 HID  CONST_09  CAG   CAN  CAL  CAF   180.00   0.0  0
 HID  CONST_10  CAM   CAN  CAL  CAF     0.00   0.0  0
 HID  CONST_11  NAI   CAM  CAN  CAG   180.00   0.0  0
 HID  CONST_12  CAN   CAL  CAF  NAI     0.00   0.0  0
 HID  CONST_13  CAL   CAN  CAM  NAI     0.00   0.0  0
 HID  CONST_14  CAM   CAE  CAD  CAK     0.00   0.0  0
 HID  CONST_15  CAL   CAN  CAG  CAK   180.00   0.0  0
 HID  CONST_16  CAM   CAN  CAG  CAK     0.00   0.0  0
 HID  CONST_17  CAM   NAI  CAF  CAL     0.00   0.0  0
 HID  CONST_18  CAE   CAD  CAK  OAC   180.00   0.0  0
 HID  CONST_19  CAN   CAG  CAK  OAC   180.00   0.0  0
 HID  CONST_20  CAH   CAL  CAN  CAG     0.00   0.0  0
 HID  CONST_21  NAI   CAF  CAL  CAH   180.00   0.0  0
 HID  CONST_22  CAM   CAN  CAL  CAH   180.00   0.0  0
 HID  CONST_23  HAG   CAG  CAK  CAD   180.00   0.0  0
 HID  CONST_24  HNAI  NAI  CAM  CAE     0.00   0.0  0
 HID  CONST_25  HAD   CAD  CAK  CAG   180.00   0.0  0
 HID  CONST_26  HAE   CAE  CAM  NAI     0.00   0.0  0
 HID  CONST_27  HAF   CAF  NAI  CAM   180.00   0.0  0
 HID  Var_01    CAJ   CAH  CAL  CAF  -114.80  30.0  3
 HID  Var_02    CAL   CAH  CAJ  OAA     9.94  30.0  2

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
 HID  plan-1  CAD   0.020
 HID  plan-1  CAE   0.020
 HID  plan-1  CAF   0.020
 HID  plan-1  CAG   0.020
 HID  plan-1  CAH   0.020
 HID  plan-1  NAI   0.020
 HID  plan-1  CAK   0.020
 HID  plan-1  CAL   0.020
 HID  plan-1  CAM   0.020
 HID  plan-1  CAN   0.020
 HID  plan-1  HAD   0.020
 HID  plan-1  HAE   0.020
 HID  plan-1  HAF   0.020
 HID  plan-1  HAG   0.020
 HID  plan-1  HNAI  0.020
 HID  plan-1  OAC   0.020
 HID  plan-2  OAA   0.020
 HID  plan-2  OAB   0.020
 HID  plan-2  CAH   0.020
 HID  plan-2  CAJ   0.020

