# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 09:18:32 2021
#   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  19  12  .  2022-03-22  2022-11-17
;
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  -0.680  39.5398  15.0112  90.8179
 KXQ  C   C  C     0   0.542  37.8525  13.8088  88.4353
 KXQ  O   O  OH1   0  -0.610  39.1690  13.6207  88.4515
 KXQ  O1  O  O     0  -0.442  37.1417  13.3764  87.5593
 KXQ  C1  C  CR6   0  -0.119  37.3715  14.5908  89.5896
 KXQ  C8  C  CR16  0  -0.302  36.0102  14.8569  89.6847
 KXQ  C7  C  CR16  0  -0.262  35.4720  15.5853  90.7458
 KXQ  C6  C  CR16  0  -0.331  36.2862  16.0729  91.7520
 KXQ  C5  C  CR56  0   0.052  37.6584  15.8309  91.6948
 KXQ  C2  C  CR56  0   0.361  38.1979  15.0894  90.6123
 KXQ  C4  C  CR15  0  -0.398  38.7501  16.1848  92.5461
 KXQ  C3  C  CR15  0  -0.031  39.8705  15.6661  91.9727
 KXQ  H1  H  HNR5  0   0.415  40.1991  14.5502  90.2143
 KXQ  H2  H  HOH1  0   0.490  39.4428  13.1020  87.6801
 KXQ  H3  H  HCR6  0   0.262  35.3505  14.4871  88.9112
 KXQ  H4  H  HCR6  0   0.257  34.4061  15.7668  90.7766
 KXQ  H5  H  HCR6  0   0.258  35.8644  16.6357  92.5754
 KXQ  H6  H  HCR5  0   0.253  38.7024  16.7524  93.4613
 KXQ  H7  H  HCR5  0   0.284  40.8981  15.7103  92.2952

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   double    1.208  0.020  1.208
 KXQ  O   C   single    1.330  0.020  1.330
 KXQ  C   C1  single    1.475  0.020  1.475
 KXQ  C1  C8  aromatic  1.390  0.020  1.390
 KXQ  C1  C2  aromatic  1.406  0.020  1.406
 KXQ  C8  C7  aromatic  1.395  0.020  1.395
 KXQ  C2  N   aromatic  1.360  0.020  1.360
 KXQ  C2  C5  aromatic  1.419  0.020  1.419
 KXQ  C7  C6  aromatic  1.383  0.020  1.383
 KXQ  N   C3  aromatic  1.368  0.020  1.368
 KXQ  C5  C6  aromatic  1.395  0.020  1.395
 KXQ  C5  C4  aromatic  1.429  0.020  1.429
 KXQ  C3  C4  aromatic  1.361  0.020  1.361
 KXQ  N   H1  single    0.860  0.020  1.020
 KXQ  O   H2  single    0.850  0.020  0.980
 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  124.58  3.000
 KXQ  H1  N   C2  125.63  3.000
 KXQ  C3  N   C2  109.79  3.000
 KXQ  C1  C   O1  124.43  3.000
 KXQ  C1  C   O   112.85  3.000
 KXQ  O1  C   O   122.72  3.000
 KXQ  H2  O   C   110.23  3.000
 KXQ  C2  C1  C8  117.25  3.000
 KXQ  C2  C1  C   124.44  3.000
 KXQ  C8  C1  C   118.32  3.000
 KXQ  H3  C8  C7  119.15  3.000
 KXQ  H3  C8  C1  118.87  3.000
 KXQ  C7  C8  C1  121.99  3.000
 KXQ  H4  C7  C6  120.01  3.000
 KXQ  H4  C7  C8  119.31  3.000
 KXQ  C6  C7  C8  120.68  3.000
 KXQ  H5  C6  C5  120.31  3.000
 KXQ  H5  C6  C7  120.47  3.000
 KXQ  C5  C6  C7  119.22  3.000
 KXQ  C4  C5  C2  107.07  3.000
 KXQ  C4  C5  C6  133.19  3.000
 KXQ  C2  C5  C6  119.75  3.000
 KXQ  C5  C2  C1  121.12  3.000
 KXQ  C5  C2  N   106.85  3.000
 KXQ  C1  C2  N   132.03  3.000
 KXQ  H6  C4  C3  126.49  3.000
 KXQ  H6  C4  C5  127.04  3.000
 KXQ  C3  C4  C5  106.47  3.000
 KXQ  H7  C3  C4  130.01  3.000
 KXQ  H7  C3  N   120.17  3.000
 KXQ  C4  C3  N   109.82  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  CONST_27  H2  O   C   C1  180.00   0.0  0
 KXQ  Var_01    C8  C1  C   O   179.89  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
 KXQ  plan-2  H2  0.020

