# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 23:27:05 2020
#   Inital geometry file: a 61 line input string
#   Ligand name: methyl 1H-indole-4-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)c1cccc2[nH]ccc12
#
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
 4ME  4ME  'methyl 1H-indole-4-carboxylate'  ligand  22  13  .  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_4ME
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
 4ME  CAJ   C  CH3   0  -0.421   4.0567  -0.1452  -0.0347
 4ME  OAM   O  O2    0  -0.461   2.7562   0.4390  -0.0423
 4ME  CAI   C  C     0   0.575   1.7150  -0.3826   0.0020
 4ME  OAL   O  O     0  -0.452   1.8305  -1.5857   0.0441
 4ME  CAG   C  CR6   0  -0.160   0.4189   0.3276  -0.0054
 4ME  CAB   C  CR16  0  -0.296   0.3486   1.7152   0.0053
 4ME  CAA   C  CR16  0  -0.275  -0.8777   2.3862   0.0064
 4ME  CAC   C  CR16  0  -0.292  -2.0721   1.6910  -0.0062
 4ME  CAH   C  CR56  0   0.353  -2.0084   0.3030  -0.0197
 4ME  CAF   C  CR56  0   0.093  -0.7836  -0.4103  -0.0166
 4ME  CAD   C  CR15  0  -0.443  -1.1253  -1.7963  -0.0332
 4ME  CAE   C  CR15  0  -0.010  -2.4909  -1.8649  -0.0452
 4ME  NAK   N  NR15  0  -0.676  -3.0195  -0.6118  -0.0374
 4ME  HAJ1  H  HCH3  0   0.238   4.2403  -0.6971   0.8871
 4ME  HAJ2  H  HCH3  0   0.238   4.2026  -0.8110  -0.8851
 4ME  HAJ3  H  HCH3  0   0.252   4.7553   0.6833  -0.1033
 4ME  HAB   H  HCR6  0   0.258   1.2535   2.3057   0.0153
 4ME  HAA   H  HCR6  0   0.259  -0.8881   3.4676   0.0166
 4ME  HAC   H  HCR6  0   0.270  -3.0225   2.2099  -0.0066
 4ME  HAK   H  HNR5  0   0.414  -4.0029  -0.3977  -0.0402
 4ME  HAD   H  HCR5  0   0.249  -0.4580  -2.6393  -0.0355
 4ME  HAE   H  HCR5  0   0.286  -3.1342  -2.7299  -0.0592

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
 4ME  CAJ  OAM   single    1.426  0.020  1.426
 4ME  OAM  CAI   single    1.327  0.020  1.327
 4ME  CAI  OAL   double    1.209  0.020  1.209
 4ME  CAI  CAG   single    1.478  0.020  1.478
 4ME  CAG  CAB   aromatic  1.389  0.020  1.389
 4ME  CAG  CAF   aromatic  1.411  0.020  1.411
 4ME  CAB  CAA   aromatic  1.398  0.020  1.398
 4ME  CAA  CAC   aromatic  1.382  0.020  1.382
 4ME  CAC  CAH   aromatic  1.390  0.020  1.390
 4ME  CAH  CAF   aromatic  1.417  0.020  1.417
 4ME  CAH  NAK   aromatic  1.364  0.020  1.364
 4ME  CAF  CAD   aromatic  1.428  0.020  1.428
 4ME  CAD  CAE   aromatic  1.367  0.020  1.367
 4ME  CAE  NAK   aromatic  1.360  0.020  1.360
 4ME  CAJ  HAJ1  single    0.970  0.020  1.090
 4ME  CAJ  HAJ2  single    0.970  0.020  1.090
 4ME  CAJ  HAJ3  single    0.970  0.020  1.090
 4ME  CAB  HAB   single    0.930  0.020  1.080
 4ME  CAA  HAA   single    0.930  0.020  1.080
 4ME  CAC  HAC   single    0.930  0.020  1.080
 4ME  NAK  HAK   single    0.860  0.020  1.020
 4ME  CAD  HAD   single    0.930  0.020  1.080
 4ME  CAE  HAE   single    0.930  0.020  1.080

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
 4ME  HAJ3  CAJ  HAJ2  109.31  3.000
 4ME  HAJ3  CAJ  HAJ1  109.35  3.000
 4ME  HAJ2  CAJ  HAJ1  109.15  3.000
 4ME  HAJ3  CAJ  OAM   105.89  3.000
 4ME  HAJ2  CAJ  OAM   111.61  3.000
 4ME  HAJ1  CAJ  OAM   111.45  3.000
 4ME  CAI   OAM  CAJ   117.50  3.000
 4ME  CAG   CAI  OAL   124.19  3.000
 4ME  CAG   CAI  OAM   112.98  3.000
 4ME  OAL   CAI  OAM   122.83  3.000
 4ME  CAF   CAG  CAB   118.64  3.000
 4ME  CAF   CAG  CAI   119.75  3.000
 4ME  CAB   CAG  CAI   121.62  3.000
 4ME  HAB   CAB  CAA   118.19  3.000
 4ME  HAB   CAB  CAG   120.23  3.000
 4ME  CAA   CAB  CAG   121.58  3.000
 4ME  HAA   CAA  CAC   119.65  3.000
 4ME  HAA   CAA  CAB   119.24  3.000
 4ME  CAC   CAA  CAB   121.11  3.000
 4ME  HAC   CAC  CAH   121.26  3.000
 4ME  HAC   CAC  CAA   121.17  3.000
 4ME  CAH   CAC  CAA   117.57  3.000
 4ME  NAK   CAH  CAF   107.65  3.000
 4ME  NAK   CAH  CAC   129.51  3.000
 4ME  CAF   CAH  CAC   122.84  3.000
 4ME  CAD   CAF  CAH   106.36  3.000
 4ME  CAD   CAF  CAG   135.38  3.000
 4ME  CAH   CAF  CAG   118.25  3.000
 4ME  HAD   CAD  CAE   125.49  3.000
 4ME  HAD   CAD  CAF   127.78  3.000
 4ME  CAE   CAD  CAF   106.73  3.000
 4ME  HAE   CAE  NAK   120.49  3.000
 4ME  HAE   CAE  CAD   129.52  3.000
 4ME  NAK   CAE  CAD   109.99  3.000
 4ME  HAK   NAK  CAE   125.15  3.000
 4ME  HAK   NAK  CAH   125.58  3.000
 4ME  CAE   NAK  CAH   109.26  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
 4ME  CONST_01  CAC   CAA  CAB  CAG    0.00   0.0  0
 4ME  CONST_02  CAC   CAH  CAF  CAG    0.00   0.0  0
 4ME  CONST_03  NAK   CAH  CAF  CAG  180.00   0.0  0
 4ME  CONST_04  CAE   CAD  CAF  CAG  180.00   0.0  0
 4ME  CONST_05  CAH   CAF  CAG  CAB    0.00   0.0  0
 4ME  CONST_06  CAD   CAF  CAG  CAB  180.00   0.0  0
 4ME  CONST_07  CAH   CAC  CAA  CAB    0.00   0.0  0
 4ME  CONST_08  CAF   CAG  CAB  CAA    0.00   0.0  0
 4ME  CONST_09  CAF   CAH  CAC  CAA    0.00   0.0  0
 4ME  CONST_10  NAK   CAH  CAC  CAA  180.00   0.0  0
 4ME  CONST_11  CAD   CAF  CAH  CAC  180.00   0.0  0
 4ME  CONST_12  CAE   NAK  CAH  CAC  180.00   0.0  0
 4ME  CONST_13  CAE   CAD  CAF  CAH    0.00   0.0  0
 4ME  CONST_14  CAD   CAE  NAK  CAH    0.00   0.0  0
 4ME  CONST_15  CAE   NAK  CAH  CAF    0.00   0.0  0
 4ME  CONST_16  NAK   CAE  CAD  CAF    0.00   0.0  0
 4ME  CONST_17  NAK   CAH  CAF  CAD    0.00   0.0  0
 4ME  CONST_18  CAA   CAB  CAG  CAI  180.00   0.0  0
 4ME  CONST_19  CAH   CAF  CAG  CAI  180.00   0.0  0
 4ME  CONST_20  CAD   CAF  CAG  CAI    0.00   0.0  0
 4ME  CONST_21  HAA   CAA  CAB  CAG  180.00   0.0  0
 4ME  CONST_22  HAD   CAD  CAF  CAG    0.00   0.0  0
 4ME  CONST_23  HAC   CAC  CAA  CAB  180.00   0.0  0
 4ME  CONST_24  HAB   CAB  CAA  CAC  180.00   0.0  0
 4ME  CONST_25  HAK   NAK  CAH  CAC    0.00   0.0  0
 4ME  CONST_26  HAE   CAE  NAK  CAH  180.00   0.0  0
 4ME  Var_01    CAB   CAG  CAI  OAM   -2.89  30.0  2
 4ME  Var_02    CAG   CAI  OAM  CAJ  179.78  30.0  3
 4ME  Var_03    HAJ1  CAJ  OAM  CAI  -62.72  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
 4ME  plan-1  CAI  0.020
 4ME  plan-1  CAG  0.020
 4ME  plan-1  CAB  0.020
 4ME  plan-1  CAA  0.020
 4ME  plan-1  CAC  0.020
 4ME  plan-1  CAH  0.020
 4ME  plan-1  CAF  0.020
 4ME  plan-1  CAD  0.020
 4ME  plan-1  CAE  0.020
 4ME  plan-1  NAK  0.020
 4ME  plan-1  HAB  0.020
 4ME  plan-1  HAA  0.020
 4ME  plan-1  HAC  0.020
 4ME  plan-1  HAK  0.020
 4ME  plan-1  HAD  0.020
 4ME  plan-1  HAE  0.020
 4ME  plan-2  OAM  0.020
 4ME  plan-2  CAI  0.020
 4ME  plan-2  OAL  0.020
 4ME  plan-2  CAG  0.020

