# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 11:17:07 2022
#   Inital geometry file: a 55 line input string
#   Ligand name: 1~{H}-indole-7-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1cccc2cc[nH]c12
#
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
 KXQ  KXQ  '1~{H}-indole-7-carboxylic acid'  ligand  18  12  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_KXQ
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
 KXQ  N   N  NR15   0  -0.665  39.5103  15.0157  90.8085
 KXQ  C   C  C      0   0.412  37.9366  13.7841  88.4475
 KXQ  O   O  OC    -1  -0.596  39.1793  13.6249  88.4544
 KXQ  O1  O  O      0  -0.580  37.1376  13.3511  87.5989
 KXQ  C1  C  C      0  -0.144  37.3586  14.5882  89.5988
 KXQ  C8  C  C1     0  -0.342  36.0025  14.8552  89.7010
 KXQ  C7  C  C1     0  -0.260  35.4604  15.5943  90.7630
 KXQ  C6  C  C1     0  -0.358  36.2661  16.0936  91.7681
 KXQ  C5  C  CR5    0   0.063  37.6423  15.8501  91.7088
 KXQ  C2  C  CR5    0   0.310  38.1638  15.1041  90.6245
 KXQ  C4  C  CR15   0  -0.422  38.7508  16.1974  92.5433
 KXQ  C3  C  CR15   0  -0.033  39.8627  15.6672  91.9533
 KXQ  H1  H  HNR5   0   0.398  40.1097  14.5303  90.1597
 KXQ  H3  H  H      0   0.233  35.3425  14.4756  88.9319
 KXQ  H4  H  H      0   0.235  34.3929  15.7738  90.7917
 KXQ  H5  H  H      0   0.238  35.8404  16.6623  92.5861
 KXQ  H6  H  HCR5   0   0.240  38.7247  16.7659  93.4595
 KXQ  H7  H  HCR5   0   0.270  40.8937  15.7052  92.2676

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
 KXQ  O1  C   deloc     1.243  0.020  1.243
 KXQ  O   C   deloc     1.253  0.020  1.253
 KXQ  C   C1  single    1.519  0.020  1.519
 KXQ  C1  C8  aromatic  1.386  0.020  1.386
 KXQ  C1  C2  aromatic  1.402  0.020  1.402
 KXQ  C8  C7  aromatic  1.403  0.020  1.403
 KXQ  C2  N   aromatic  1.362  0.020  1.362
 KXQ  C2  C5  aromatic  1.416  0.020  1.416
 KXQ  C7  C6  aromatic  1.382  0.020  1.382
 KXQ  N   C3  aromatic  1.364  0.020  1.364
 KXQ  C5  C6  aromatic  1.399  0.020  1.399
 KXQ  C5  C4  aromatic  1.430  0.020  1.430
 KXQ  C3  C4  aromatic  1.366  0.020  1.366
 KXQ  N   H1  single    0.860  0.020  1.020
 KXQ  C8  H3  single    0.930  0.020  1.080
 KXQ  C7  H4  single    0.930  0.020  1.080
 KXQ  C6  H5  single    0.930  0.020  1.080
 KXQ  C4  H6  single    0.930  0.020  1.080
 KXQ  C3  H7  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
 KXQ  H1  N   C3  128.09  3.000
 KXQ  H1  N   C2  122.16  3.000
 KXQ  C3  N   C2  109.75  3.000
 KXQ  C1  C   O1  117.21  3.000
 KXQ  C1  C   O   116.15  3.000
 KXQ  O1  C   O   126.64  3.000
 KXQ  C2  C1  C8  115.91  3.000
 KXQ  C2  C1  C   122.06  3.000
 KXQ  C8  C1  C   122.03  3.000
 KXQ  H3  C8  C7  119.15  3.000
 KXQ  H3  C8  C1  118.47  3.000
 KXQ  C7  C8  C1  122.38  3.000
 KXQ  H4  C7  C6  119.72  3.000
 KXQ  H4  C7  C8  119.24  3.000
 KXQ  C6  C7  C8  121.05  3.000
 KXQ  H5  C6  C5  120.66  3.000
 KXQ  H5  C6  C7  120.66  3.000
 KXQ  C5  C6  C7  118.69  3.000
 KXQ  C4  C5  C2  106.82  3.000
 KXQ  C4  C5  C6  134.06  3.000
 KXQ  C2  C5  C6  119.11  3.000
 KXQ  C5  C2  C1  122.86  3.000
 KXQ  C5  C2  N   107.15  3.000
 KXQ  C1  C2  N   129.99  3.000
 KXQ  H6  C4  C3  126.25  3.000
 KXQ  H6  C4  C5  127.22  3.000
 KXQ  C3  C4  C5  106.53  3.000
 KXQ  H7  C3  C4  129.69  3.000
 KXQ  H7  C3  N   120.56  3.000
 KXQ  C4  C3  N   109.74  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
 KXQ  CONST_01  C8  C1  C2  N   180.00   0.0  0
 KXQ  CONST_02  C6  C5  C2  N   180.00   0.0  0
 KXQ  CONST_03  C4  C5  C2  N     0.00   0.0  0
 KXQ  CONST_04  C5  C4  C3  N     0.00   0.0  0
 KXQ  CONST_05  C6  C7  C8  C1    0.00   0.0  0
 KXQ  CONST_06  C3  N   C2  C1  180.00   0.0  0
 KXQ  CONST_07  C6  C5  C2  C1    0.00   0.0  0
 KXQ  CONST_08  C4  C5  C2  C1  180.00   0.0  0
 KXQ  CONST_09  C5  C2  C1  C8    0.00   0.0  0
 KXQ  CONST_10  C5  C6  C7  C8    0.00   0.0  0
 KXQ  CONST_11  C2  C1  C8  C7    0.00   0.0  0
 KXQ  CONST_12  C2  C5  C6  C7    0.00   0.0  0
 KXQ  CONST_13  C4  C5  C6  C7  180.00   0.0  0
 KXQ  CONST_14  C3  C4  C5  C6  180.00   0.0  0
 KXQ  CONST_15  C3  N   C2  C5    0.00   0.0  0
 KXQ  CONST_16  C4  C3  N   C2    0.00   0.0  0
 KXQ  CONST_17  C3  C4  C5  C2    0.00   0.0  0
 KXQ  CONST_18  C   C1  C2  N     0.00   0.0  0
 KXQ  CONST_19  C7  C8  C1  C   180.00   0.0  0
 KXQ  CONST_20  C5  C2  C1  C   180.00   0.0  0
 KXQ  CONST_21  H6  C4  C3  N   180.00   0.0  0
 KXQ  CONST_22  H4  C7  C8  C1  180.00   0.0  0
 KXQ  CONST_23  H1  N   C2  C1    0.00   0.0  0
 KXQ  CONST_24  H5  C6  C7  C8  180.00   0.0  0
 KXQ  CONST_25  H3  C8  C7  C6  180.00   0.0  0
 KXQ  CONST_26  H7  C3  C4  C5  180.00   0.0  0
 KXQ  Var_01    C8  C1  C   O   179.02  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
 KXQ  plan-1  N   0.020
 KXQ  plan-1  C   0.020
 KXQ  plan-1  C1  0.020
 KXQ  plan-1  C8  0.020
 KXQ  plan-1  C7  0.020
 KXQ  plan-1  C6  0.020
 KXQ  plan-1  C5  0.020
 KXQ  plan-1  C2  0.020
 KXQ  plan-1  C4  0.020
 KXQ  plan-1  C3  0.020
 KXQ  plan-1  H1  0.020
 KXQ  plan-1  H3  0.020
 KXQ  plan-1  H4  0.020
 KXQ  plan-1  H5  0.020
 KXQ  plan-1  H6  0.020
 KXQ  plan-1  H7  0.020
 KXQ  plan-2  C   0.020
 KXQ  plan-2  O   0.020
 KXQ  plan-2  O1  0.020
 KXQ  plan-2  C1  0.020

