# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 02:34:50 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: 1H-indole-3-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=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
 ICO  ICO  '1H-indole-3-carboxylic acid'  ligand  18  12  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_ICO
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
 ICO  CAA  C  CR56   0   0.044  -0.3562   0.2060   0.0114
 ICO  CAD  C  CR16   0  -0.365  -0.9127   1.4914   0.0258
 ICO  CAI  C  CR16   0  -0.266  -2.2878   1.6294   0.0301
 ICO  CAJ  C  CR16   0  -0.287  -3.1322   0.5072   0.0204
 ICO  CAF  C  CR16   0  -0.306  -2.6152  -0.7743   0.0058
 ICO  CAB  C  CR56   0   0.340  -1.2279  -0.9070   0.0014
 ICO  NAE  N  NR15   0  -0.682  -0.4515  -2.0322  -0.0113
 ICO  CAG  C  CR15   0  -0.050   0.8615  -1.6750  -0.0085
 ICO  CAC  C  CR5    0  -0.220   0.9848  -0.3107   0.0052
 ICO  CAH  C  C      0   0.341   2.2772   0.4411   0.0136
 ICO  OAL  O  OC    -1  -0.611   3.3249  -0.2401   0.0106
 ICO  OAK  O  O      0  -0.601   2.2043   1.6887   0.0230
 ICO  HAD  H  HCR6   0   0.238  -0.2653   2.3571   0.0336
 ICO  HAI  H  HCR6   0   0.240  -2.7260   2.6196   0.0417
 ICO  HAJ  H  HCR6   0   0.245  -4.2056   0.6476   0.0249
 ICO  HAF  H  HCR6   0   0.255  -3.2653  -1.6401  -0.0011
 ICO  HAE  H  HNR5   0   0.406  -0.7908  -2.9795  -0.0181
 ICO  HAG  H  HCR5   0   0.277   1.6322  -2.4286  -0.0156

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
 ICO  CAA  CAD  aromatic  1.401  0.020  1.401
 ICO  CAA  CAB  aromatic  1.414  0.020  1.414
 ICO  CAA  CAC  aromatic  1.437  0.020  1.437
 ICO  CAD  CAI  aromatic  1.382  0.020  1.382
 ICO  CAD  HAD  single    0.930  0.020  1.080
 ICO  CAI  CAJ  aromatic  1.404  0.020  1.404
 ICO  CAI  HAI  single    0.930  0.020  1.080
 ICO  CAJ  CAF  aromatic  1.382  0.020  1.382
 ICO  CAJ  HAJ  single    0.930  0.020  1.080
 ICO  CAF  CAB  aromatic  1.394  0.020  1.394
 ICO  CAF  HAF  single    0.930  0.020  1.080
 ICO  CAB  NAE  aromatic  1.367  0.020  1.367
 ICO  NAE  CAG  aromatic  1.361  0.020  1.361
 ICO  NAE  HAE  single    0.860  0.020  1.020
 ICO  CAG  CAC  aromatic  1.370  0.020  1.370
 ICO  CAG  HAG  single    0.930  0.020  1.080
 ICO  CAC  CAH  single    1.495  0.020  1.495
 ICO  CAH  OAL  deloc     1.250  0.020  1.250
 ICO  CAH  OAK  deloc     1.250  0.020  1.250

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
 ICO  CAC  CAA  CAB  106.99  3.000
 ICO  CAC  CAA  CAD  134.48  3.000
 ICO  CAB  CAA  CAD  118.53  3.000
 ICO  HAD  CAD  CAI  121.06  3.000
 ICO  HAD  CAD  CAA  119.80  3.000
 ICO  CAI  CAD  CAA  119.13  3.000
 ICO  HAI  CAI  CAJ  119.17  3.000
 ICO  HAI  CAI  CAD  119.60  3.000
 ICO  CAJ  CAI  CAD  121.23  3.000
 ICO  HAJ  CAJ  CAF  119.42  3.000
 ICO  HAJ  CAJ  CAI  119.51  3.000
 ICO  CAF  CAJ  CAI  121.07  3.000
 ICO  HAF  CAF  CAB  121.44  3.000
 ICO  HAF  CAF  CAJ  121.13  3.000
 ICO  CAB  CAF  CAJ  117.43  3.000
 ICO  NAE  CAB  CAF  130.07  3.000
 ICO  NAE  CAB  CAA  107.33  3.000
 ICO  CAF  CAB  CAA  122.60  3.000
 ICO  HAE  NAE  CAG  124.92  3.000
 ICO  HAE  NAE  CAB  125.69  3.000
 ICO  CAG  NAE  CAB  109.38  3.000
 ICO  HAG  CAG  CAC  129.20  3.000
 ICO  HAG  CAG  NAE  120.42  3.000
 ICO  CAC  CAG  NAE  110.38  3.000
 ICO  CAH  CAC  CAG  125.35  3.000
 ICO  CAH  CAC  CAA  128.74  3.000
 ICO  CAG  CAC  CAA  105.91  3.000
 ICO  OAK  CAH  OAL  126.38  3.000
 ICO  OAK  CAH  CAC  116.84  3.000
 ICO  OAL  CAH  CAC  116.78  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
 ICO  CONST_01  CAJ  CAI  CAD  CAA    0.00   0.0  0
 ICO  CONST_02  CAJ  CAF  CAB  CAA    0.00   0.0  0
 ICO  CONST_03  CAG  NAE  CAB  CAA    0.00   0.0  0
 ICO  CONST_04  NAE  CAG  CAC  CAA    0.00   0.0  0
 ICO  CONST_05  CAF  CAB  CAA  CAD    0.00   0.0  0
 ICO  CONST_06  NAE  CAB  CAA  CAD  180.00   0.0  0
 ICO  CONST_07  CAG  CAC  CAA  CAD  180.00   0.0  0
 ICO  CONST_08  CAF  CAJ  CAI  CAD    0.00   0.0  0
 ICO  CONST_09  CAB  CAA  CAD  CAI    0.00   0.0  0
 ICO  CONST_10  CAC  CAA  CAD  CAI  180.00   0.0  0
 ICO  CONST_11  CAB  CAF  CAJ  CAI    0.00   0.0  0
 ICO  CONST_12  NAE  CAB  CAF  CAJ  180.00   0.0  0
 ICO  CONST_13  CAC  CAA  CAB  CAF  180.00   0.0  0
 ICO  CONST_14  CAG  NAE  CAB  CAF  180.00   0.0  0
 ICO  CONST_15  CAG  CAC  CAA  CAB    0.00   0.0  0
 ICO  CONST_16  CAC  CAG  NAE  CAB    0.00   0.0  0
 ICO  CONST_17  CAC  CAA  CAB  NAE    0.00   0.0  0
 ICO  CONST_18  CAH  CAC  CAA  CAD    0.00   0.0  0
 ICO  CONST_19  CAH  CAC  CAA  CAB  180.00   0.0  0
 ICO  CONST_20  CAH  CAC  CAG  NAE  180.00   0.0  0
 ICO  CONST_21  HAI  CAI  CAD  CAA  180.00   0.0  0
 ICO  CONST_22  HAF  CAF  CAB  CAA  180.00   0.0  0
 ICO  CONST_23  HAE  NAE  CAB  CAA  180.00   0.0  0
 ICO  CONST_24  HAG  CAG  CAC  CAA  180.00   0.0  0
 ICO  CONST_25  HAJ  CAJ  CAI  CAD  180.00   0.0  0
 ICO  CONST_26  HAD  CAD  CAI  CAJ  180.00   0.0  0
 ICO  Var_01    OAL  CAH  CAC  CAA  179.74  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
 ICO  plan-1  CAA  0.020
 ICO  plan-1  CAD  0.020
 ICO  plan-1  CAI  0.020
 ICO  plan-1  CAJ  0.020
 ICO  plan-1  CAF  0.020
 ICO  plan-1  CAB  0.020
 ICO  plan-1  NAE  0.020
 ICO  plan-1  CAG  0.020
 ICO  plan-1  CAC  0.020
 ICO  plan-1  CAH  0.020
 ICO  plan-1  HAD  0.020
 ICO  plan-1  HAI  0.020
 ICO  plan-1  HAJ  0.020
 ICO  plan-1  HAF  0.020
 ICO  plan-1  HAE  0.020
 ICO  plan-1  HAG  0.020
 ICO  plan-2  CAC  0.020
 ICO  plan-2  CAH  0.020
 ICO  plan-2  OAL  0.020
 ICO  plan-2  OAK  0.020

