# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 08:45:16 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: 1H-indole-5-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccc2[nH]ccc2c1
#
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
 4ZV  4ZV  '1H-indole-5-carboxylic acid'  ligand  19  12  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_4ZV
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
 4ZV  O01  O  O     0  -0.452   2.9405  -1.4832  -0.0144
 4ZV  C02  C  C     0   0.529   2.5413  -0.3404  -0.0095
 4ZV  O03  O  OH1   0  -0.600   3.3651   0.7025  -0.0072
 4ZV  C04  C  CR6   0  -0.102   1.1137   0.0409  -0.0055
 4ZV  C05  C  CR16  0  -0.289   0.7049   1.3927  -0.0008
 4ZV  C06  C  CR16  0  -0.287  -0.6282   1.7373   0.0029
 4ZV  C07  C  CR56  0   0.363  -1.5663   0.7043   0.0021
 4ZV  N08  N  NR15  0  -0.676  -2.9234   0.7421   0.0056
 4ZV  C09  C  CR15  0  -0.023  -3.4168  -0.5352   0.0033
 4ZV  C10  C  CR15  0  -0.410  -2.3872  -1.4279  -0.0018
 4ZV  C11  C  CR56  0   0.080  -1.1820  -0.6577  -0.0024
 4ZV  C12  C  CR16  0  -0.358   0.1726  -0.9794  -0.0064
 4ZV  H1   H  HOH1  0   0.484   4.2829   0.3938  -0.0094
 4ZV  H2   H  HCR6  0   0.261   1.4420   2.1828   0.0000
 4ZV  H3   H  HCR6  0   0.268  -0.9326   2.7760   0.0068
 4ZV  H4   H  HNR5  0   0.415  -3.4878   1.5754   0.0092
 4ZV  H5   H  HCR5  0   0.287  -4.4808  -0.7074   0.0053
 4ZV  H6   H  HCR5  0   0.254  -2.4754  -2.5023  -0.0039
 4ZV  H7   H  HCR6  0   0.256   0.4878  -2.0150  -0.0105

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
 4ZV  C10  C09  aromatic  1.363  0.020  1.363
 4ZV  C10  C11  aromatic  1.430  0.020  1.430
 4ZV  C09  N08  aromatic  1.369  0.020  1.369
 4ZV  O01  C02  double    1.211  0.020  1.211
 4ZV  C11  C12  aromatic  1.392  0.020  1.392
 4ZV  C11  C07  aromatic  1.415  0.020  1.415
 4ZV  C12  C04  aromatic  1.388  0.020  1.388
 4ZV  N08  C07  aromatic  1.358  0.020  1.358
 4ZV  C07  C06  aromatic  1.395  0.020  1.395
 4ZV  C04  C02  single    1.478  0.020  1.478
 4ZV  C04  C05  aromatic  1.412  0.020  1.412
 4ZV  C02  O03  single    1.329  0.020  1.329
 4ZV  C06  C05  aromatic  1.377  0.020  1.377
 4ZV  O03  H1   single    0.850  0.020  0.980
 4ZV  C05  H2   single    0.930  0.020  1.080
 4ZV  C06  H3   single    0.930  0.020  1.080
 4ZV  N08  H4   single    0.860  0.020  1.020
 4ZV  C09  H5   single    0.930  0.020  1.080
 4ZV  C10  H6   single    0.930  0.020  1.080
 4ZV  C12  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
 4ZV  C04  C02  O03  113.35  3.000
 4ZV  O03  C02  O01  122.44  3.000
 4ZV  C04  C02  O01  124.21  3.000
 4ZV  H1   O03  C02  109.71  3.000
 4ZV  C12  C04  C05  120.49  3.000
 4ZV  C05  C04  C02  121.78  3.000
 4ZV  C12  C04  C02  117.73  3.000
 4ZV  H2   C05  C06  118.52  3.000
 4ZV  H2   C05  C04  120.16  3.000
 4ZV  C06  C05  C04  121.32  3.000
 4ZV  H3   C06  C07  121.42  3.000
 4ZV  H3   C06  C05  120.83  3.000
 4ZV  C07  C06  C05  117.75  3.000
 4ZV  C11  C07  N08  107.35  3.000
 4ZV  N08  C07  C06  130.65  3.000
 4ZV  C11  C07  C06  122.00  3.000
 4ZV  H4   N08  C09  124.77  3.000
 4ZV  H4   N08  C07  125.70  3.000
 4ZV  C09  N08  C07  109.53  3.000
 4ZV  H5   C09  C10  129.88  3.000
 4ZV  H5   C09  N08  120.32  3.000
 4ZV  C10  C09  N08  109.81  3.000
 4ZV  H6   C10  C11  127.27  3.000
 4ZV  H6   C10  C09  126.24  3.000
 4ZV  C11  C10  C09  106.49  3.000
 4ZV  C12  C11  C10  134.06  3.000
 4ZV  C12  C11  C07  119.11  3.000
 4ZV  C10  C11  C07  106.83  3.000
 4ZV  H7   C12  C11  120.29  3.000
 4ZV  H7   C12  C04  120.38  3.000
 4ZV  C11  C12  C04  119.33  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
 4ZV  CONST_01  C10  C11  C12  C04  180.00   0.0  0
 4ZV  CONST_02  C07  C11  C12  C04    0.00   0.0  0
 4ZV  CONST_03  C07  C06  C05  C04    0.00   0.0  0
 4ZV  CONST_04  C11  C12  C04  C05    0.00   0.0  0
 4ZV  CONST_05  C11  C07  C06  C05    0.00   0.0  0
 4ZV  CONST_06  N08  C07  C06  C05  180.00   0.0  0
 4ZV  CONST_07  C10  C11  C07  C06  180.00   0.0  0
 4ZV  CONST_08  C12  C11  C07  C06    0.00   0.0  0
 4ZV  CONST_09  C09  N08  C07  C06  180.00   0.0  0
 4ZV  CONST_10  C12  C04  C05  C06    0.00   0.0  0
 4ZV  CONST_11  C09  C10  C11  C07    0.00   0.0  0
 4ZV  CONST_12  C10  C09  N08  C07    0.00   0.0  0
 4ZV  CONST_13  C11  C10  C09  N08    0.00   0.0  0
 4ZV  CONST_14  C10  C11  C07  N08    0.00   0.0  0
 4ZV  CONST_15  C12  C11  C07  N08  180.00   0.0  0
 4ZV  CONST_16  C12  C11  C10  C09  180.00   0.0  0
 4ZV  CONST_17  C11  C07  N08  C09    0.00   0.0  0
 4ZV  CONST_18  C11  C12  C04  C02  180.00   0.0  0
 4ZV  CONST_19  C06  C05  C04  C02  180.00   0.0  0
 4ZV  CONST_20  H3   C06  C05  C04  180.00   0.0  0
 4ZV  CONST_21  H7   C12  C04  C05  180.00   0.0  0
 4ZV  CONST_22  H4   N08  C07  C06    0.00   0.0  0
 4ZV  CONST_23  H6   C10  C11  C07  180.00   0.0  0
 4ZV  CONST_24  H5   C09  N08  C07  180.00   0.0  0
 4ZV  CONST_25  H2   C05  C06  C07  180.00   0.0  0
 4ZV  CONST_26  H1   O03  C02  C04  180.00   0.0  0
 4ZV  Var_01    C12  C04  C02  O01    0.06  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
 4ZV  plan-1  C02  0.020
 4ZV  plan-1  C04  0.020
 4ZV  plan-1  C05  0.020
 4ZV  plan-1  C06  0.020
 4ZV  plan-1  C07  0.020
 4ZV  plan-1  N08  0.020
 4ZV  plan-1  C09  0.020
 4ZV  plan-1  C10  0.020
 4ZV  plan-1  C11  0.020
 4ZV  plan-1  C12  0.020
 4ZV  plan-1  H2   0.020
 4ZV  plan-1  H3   0.020
 4ZV  plan-1  H4   0.020
 4ZV  plan-1  H5   0.020
 4ZV  plan-1  H6   0.020
 4ZV  plan-1  H7   0.020
 4ZV  plan-2  O01  0.020
 4ZV  plan-2  C02  0.020
 4ZV  plan-2  O03  0.020
 4ZV  plan-2  C04  0.020
 4ZV  plan-2  H1   0.020

