# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 07:07:16 2020
#   Inital geometry file: a 69 line input string
#   Ligand name: 2-(5-methoxy-1H-indol-3-yl)ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2[nH]cc(CC(O)=O)c2c1
#
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
 MYI  MYI  '2-(5-methoxy-1H-indol-3-yl)ethanoic acid'  ligand  25  15  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_MYI
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
 MYI  CAA   C  CH3    0  -0.431   4.2277   1.7131  -0.1285
 MYI  OAB   O  O      0  -0.594  -2.2773   1.2076  -1.2657
 MYI  OAC   O  OC    -1  -0.633  -3.6588   2.1026   0.2362
 MYI  CAD   C  CR16   0  -0.407   2.7393  -0.6604  -0.2833
 MYI  CAE   C  CR16   0  -0.296   1.9836  -1.8194  -0.3502
 MYI  CAF   C  CR15   0  -0.096  -1.5371  -2.1136   0.2934
 MYI  CAG   C  CR16   0  -0.476   0.7863   0.6526   0.3094
 MYI  CAH   C  CH2    0  -0.729  -2.4098   0.2115   0.9105
 MYI  NAI   N  NR15   0  -0.693  -0.3490  -2.6970  -0.0551
 MYI  OAJ   O  O2     0  -0.486   2.8423   1.7360   0.1294
 MYI  CAK   C  C      0   0.416  -2.8114   1.2675  -0.1453
 MYI  CAL   C  CR6    0   0.377   2.1453   0.5719   0.0482
 MYI  CAM   C  CR5    0   0.055  -1.3756  -0.7709   0.4903
 MYI  CAN   C  CR56   0   0.331   0.6243  -1.7374  -0.0775
 MYI  CAO   C  CR56   0   0.059   0.0132  -0.5087   0.2576
 MYI  HAA   H  HCH3   0   0.253   4.5838   2.7338  -0.0065
 MYI  HAAA  H  HCH3   0   0.220   4.7691   1.0707   0.5720
 MYI  HAAB  H  HCH3   0   0.220   4.4543   1.3848  -1.1469
 MYI  HAD   H  HCR6   0   0.268   3.7983  -0.7270  -0.4911
 MYI  HAE   H  HCR6   0   0.258   2.4535  -2.7602  -0.6076
 MYI  HAF   H  HCR5   0   0.271  -2.4315  -2.7117   0.3798
 MYI  HAG   H  HCR6   0   0.238   0.3393   1.6074   0.5597
 MYI  HAH   H  HCH2   0   0.230  -2.0719   0.7477   1.8050
 MYI  HAHA  H  HCH2   0   0.242  -3.3157  -0.3177   1.2235
 MYI  HNAI  H  HNR5   0   0.401  -0.2153  -3.6771  -0.2323

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
 MYI  CAA  OAJ   single    1.409  0.020  1.409
 MYI  OAB  CAK   deloc     1.243  0.020  1.243
 MYI  OAC  CAK   deloc     1.249  0.020  1.249
 MYI  CAD  CAE   aromatic  1.385  0.020  1.385
 MYI  CAD  CAL   aromatic  1.408  0.020  1.408
 MYI  CAE  CAN   aromatic  1.389  0.020  1.389
 MYI  CAF  NAI   aromatic  1.369  0.020  1.369
 MYI  CAF  CAM   aromatic  1.367  0.020  1.367
 MYI  CAG  CAL   aromatic  1.386  0.020  1.386
 MYI  CAG  CAO   aromatic  1.396  0.020  1.396
 MYI  CAH  CAK   single    1.546  0.020  1.546
 MYI  CAH  CAM   single    1.487  0.020  1.487
 MYI  NAI  CAN   aromatic  1.367  0.020  1.367
 MYI  OAJ  CAL   single    1.359  0.020  1.359
 MYI  CAM  CAO   aromatic  1.432  0.020  1.432
 MYI  CAN  CAO   aromatic  1.413  0.020  1.413
 MYI  CAA  HAA   single    0.970  0.020  1.090
 MYI  CAA  HAAA  single    0.970  0.020  1.090
 MYI  CAA  HAAB  single    0.970  0.020  1.090
 MYI  CAD  HAD   single    0.930  0.020  1.080
 MYI  CAE  HAE   single    0.930  0.020  1.080
 MYI  CAF  HAF   single    0.930  0.020  1.080
 MYI  CAG  HAG   single    0.930  0.020  1.080
 MYI  CAH  HAH   single    0.970  0.020  1.090
 MYI  CAH  HAHA  single    0.970  0.020  1.090
 MYI  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
 MYI  HAAB  CAA  HAAA  108.51  3.000
 MYI  HAAB  CAA  HAA   108.55  3.000
 MYI  HAAA  CAA  HAA   108.50  3.000
 MYI  HAAB  CAA  OAJ   112.26  3.000
 MYI  HAAA  CAA  OAJ   112.27  3.000
 MYI  HAA   CAA  OAJ   106.62  3.000
 MYI  HAD   CAD  CAL   120.83  3.000
 MYI  HAD   CAD  CAE   118.26  3.000
 MYI  CAL   CAD  CAE   120.91  3.000
 MYI  HAE   CAE  CAN   121.52  3.000
 MYI  HAE   CAE  CAD   120.12  3.000
 MYI  CAN   CAE  CAD   118.36  3.000
 MYI  HAF   CAF  CAM   129.10  3.000
 MYI  HAF   CAF  NAI   120.23  3.000
 MYI  CAM   CAF  NAI   110.67  3.000
 MYI  HAG   CAG  CAO   120.87  3.000
 MYI  HAG   CAG  CAL   119.95  3.000
 MYI  CAO   CAG  CAL   119.18  3.000
 MYI  HAHA  CAH  HAH   104.96  3.000
 MYI  HAHA  CAH  CAM   109.69  3.000
 MYI  HAH   CAH  CAM   109.84  3.000
 MYI  HAHA  CAH  CAK   108.08  3.000
 MYI  HAH   CAH  CAK   107.65  3.000
 MYI  CAM   CAH  CAK   116.03  3.000
 MYI  HNAI  NAI  CAN   125.94  3.000
 MYI  HNAI  NAI  CAF   125.18  3.000
 MYI  CAN   NAI  CAF   108.84  3.000
 MYI  CAL   OAJ  CAA   118.63  3.000
 MYI  CAH   CAK  OAC   115.09  3.000
 MYI  CAH   CAK  OAB   118.11  3.000
 MYI  OAC   CAK  OAB   126.80  3.000
 MYI  OAJ   CAL  CAG   116.21  3.000
 MYI  OAJ   CAL  CAD   123.19  3.000
 MYI  CAG   CAL  CAD   120.60  3.000
 MYI  CAO   CAM  CAH   126.82  3.000
 MYI  CAO   CAM  CAF   105.72  3.000
 MYI  CAH   CAM  CAF   127.42  3.000
 MYI  CAO   CAN  NAI   107.38  3.000
 MYI  CAO   CAN  CAE   121.42  3.000
 MYI  NAI   CAN  CAE   131.19  3.000
 MYI  CAN   CAO  CAM   107.38  3.000
 MYI  CAN   CAO  CAG   119.52  3.000
 MYI  CAM   CAO  CAG   133.09  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
 MYI  CONST_01  NAI   CAN  CAE  CAD   180.00   0.0  0
 MYI  CONST_02  CAO   CAN  CAE  CAD     0.00   0.0  0
 MYI  CONST_03  CAO   CAG  CAL  CAD     0.00   0.0  0
 MYI  CONST_04  CAG   CAL  CAD  CAE     0.00   0.0  0
 MYI  CONST_05  CAF   NAI  CAN  CAE   180.00   0.0  0
 MYI  CONST_06  CAG   CAO  CAN  CAE     0.00   0.0  0
 MYI  CONST_07  CAM   CAO  CAN  CAE   180.00   0.0  0
 MYI  CONST_08  CAO   CAN  NAI  CAF     0.00   0.0  0
 MYI  CONST_09  CAG   CAO  CAM  CAF   180.00   0.0  0
 MYI  CONST_10  CAN   CAO  CAM  CAF     0.00   0.0  0
 MYI  CONST_11  NAI   CAN  CAO  CAG   180.00   0.0  0
 MYI  CONST_12  CAO   CAM  CAF  NAI     0.00   0.0  0
 MYI  CONST_13  CAM   CAO  CAN  NAI     0.00   0.0  0
 MYI  CONST_14  CAN   CAE  CAD  CAL     0.00   0.0  0
 MYI  CONST_15  CAM   CAO  CAG  CAL   180.00   0.0  0
 MYI  CONST_16  CAN   CAO  CAG  CAL     0.00   0.0  0
 MYI  CONST_17  CAN   NAI  CAF  CAM     0.00   0.0  0
 MYI  CONST_18  OAJ   CAL  CAD  CAE   180.00   0.0  0
 MYI  CONST_19  CAH   CAM  CAO  CAG     0.00   0.0  0
 MYI  CONST_20  NAI   CAF  CAM  CAH   180.00   0.0  0
 MYI  CONST_21  CAN   CAO  CAM  CAH   180.00   0.0  0
 MYI  CONST_22  CAO   CAG  CAL  OAJ   180.00   0.0  0
 MYI  CONST_23  HAG   CAG  CAL  CAD   180.00   0.0  0
 MYI  CONST_24  HNAI  NAI  CAN  CAE     0.00   0.0  0
 MYI  CONST_25  HAD   CAD  CAL  CAG   180.00   0.0  0
 MYI  CONST_26  HAE   CAE  CAN  NAI     0.00   0.0  0
 MYI  CONST_27  HAF   CAF  NAI  CAN   180.00   0.0  0
 MYI  Var_01    CAD   CAL  OAJ  CAA    -0.08  30.0  2
 MYI  Var_02    CAK   CAH  CAM  CAF  -112.68  30.0  3
 MYI  Var_03    CAM   CAH  CAK  OAB     1.66  30.0  2
 MYI  Var_04    HAA   CAA  OAJ  CAL  -179.79  30.0  3

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
 MYI  plan-1  CAD   0.020
 MYI  plan-1  CAE   0.020
 MYI  plan-1  CAF   0.020
 MYI  plan-1  CAG   0.020
 MYI  plan-1  CAH   0.020
 MYI  plan-1  NAI   0.020
 MYI  plan-1  OAJ   0.020
 MYI  plan-1  CAL   0.020
 MYI  plan-1  CAM   0.020
 MYI  plan-1  CAN   0.020
 MYI  plan-1  CAO   0.020
 MYI  plan-1  HAD   0.020
 MYI  plan-1  HAE   0.020
 MYI  plan-1  HAF   0.020
 MYI  plan-1  HAG   0.020
 MYI  plan-1  HNAI  0.020
 MYI  plan-2  OAB   0.020
 MYI  plan-2  OAC   0.020
 MYI  plan-2  CAH   0.020
 MYI  plan-2  CAK   0.020

