# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 18:57:30 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: isoquinoline-3-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1cc2ccccc2cn1
#
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
 4K8  4K8  'isoquinoline-3-carboxylic acid'  ligand  19  13  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_4K8
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
 4K8  C10  C  CR16   0  -0.305   2.6649  -1.1463  -0.0298
 4K8  O01  O  OC    -1  -0.590  -3.6420  -0.6845   0.0244
 4K8  C02  C  C      0   0.390  -2.8495   0.2710   0.0129
 4K8  O03  O  O      0  -0.592  -3.1299   1.4859   0.0127
 4K8  C04  C  C      0   0.028  -1.3596  -0.0697  -0.0017
 4K8  C05  C  C1     0  -0.380  -0.4173   0.9262  -0.0027
 4K8  C06  C  CR6    0   0.226   0.9561   0.6045  -0.0121
 4K8  C07  C  CR16   0  -0.310   1.9864   1.5736  -0.0116
 4K8  C08  C  CR16   0  -0.247   3.2974   1.1808  -0.0197
 4K8  C09  C  CR16   0  -0.258   3.6425  -0.1890  -0.0289
 4K8  C11  C  CR6    0   0.010   1.3056  -0.7647  -0.0215
 4K8  C12  C  C1     0  -0.122   0.2461  -1.7031  -0.0216
 4K8  N13  N  N      0  -0.407  -1.0165  -1.3823  -0.0119
 4K8  H1   H  HCR6   0   0.259   2.9211  -2.1990  -0.0376
 4K8  H3   H  H      0   0.253  -0.7297   1.9619   0.0056
 4K8  H4   H  HCR6   0   0.258   1.7271   2.6252  -0.0042
 4K8  H5   H  HCR6   0   0.265   4.0829   1.9249  -0.0187
 4K8  H6   H  HCR6   0   0.263   4.6861  -0.4747  -0.0349
 4K8  H7   H  H      0   0.258   0.4884  -2.7633  -0.0300

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
 4K8  C12  N13  aromatic  1.303  0.020  1.303
 4K8  C12  C11  aromatic  1.415  0.020  1.415
 4K8  C10  C11  aromatic  1.412  0.020  1.412
 4K8  C10  C09  aromatic  1.368  0.020  1.368
 4K8  N13  C04  aromatic  1.357  0.020  1.357
 4K8  C11  C06  aromatic  1.413  0.020  1.413
 4K8  O03  C02  deloc     1.247  0.020  1.247
 4K8  C09  C08  aromatic  1.413  0.020  1.413
 4K8  C04  C02  single    1.528  0.020  1.528
 4K8  C04  C05  aromatic  1.371  0.020  1.371
 4K8  C02  O01  deloc     1.241  0.020  1.241
 4K8  C06  C05  aromatic  1.411  0.020  1.411
 4K8  C06  C07  aromatic  1.415  0.020  1.415
 4K8  C08  C07  aromatic  1.369  0.020  1.369
 4K8  C10  H1   single    0.930  0.020  1.080
 4K8  C05  H3   single    0.930  0.020  1.080
 4K8  C07  H4   single    0.930  0.020  1.080
 4K8  C08  H5   single    0.930  0.020  1.080
 4K8  C09  H6   single    0.930  0.020  1.080
 4K8  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
 4K8  H1   C10  C11  119.36  3.000
 4K8  H1   C10  C09  120.72  3.000
 4K8  C11  C10  C09  119.92  3.000
 4K8  C04  C02  O03  115.88  3.000
 4K8  C04  C02  O01  116.79  3.000
 4K8  O03  C02  O01  127.33  3.000
 4K8  N13  C04  C05  121.93  3.000
 4K8  C05  C04  C02  120.53  3.000
 4K8  N13  C04  C02  117.53  3.000
 4K8  H3   C05  C06  119.97  3.000
 4K8  H3   C05  C04  119.80  3.000
 4K8  C06  C05  C04  120.23  3.000
 4K8  C11  C06  C07  118.93  3.000
 4K8  C07  C06  C05  123.57  3.000
 4K8  C11  C06  C05  117.51  3.000
 4K8  H4   C07  C08  120.54  3.000
 4K8  H4   C07  C06  119.39  3.000
 4K8  C08  C07  C06  120.07  3.000
 4K8  H5   C08  C09  119.30  3.000
 4K8  H5   C08  C07  119.87  3.000
 4K8  C09  C08  C07  120.82  3.000
 4K8  H6   C09  C08  119.45  3.000
 4K8  H6   C09  C10  120.30  3.000
 4K8  C08  C09  C10  120.25  3.000
 4K8  C12  C11  C06  117.22  3.000
 4K8  C06  C11  C10  120.00  3.000
 4K8  C12  C11  C10  122.78  3.000
 4K8  H7   C12  N13  117.13  3.000
 4K8  H7   C12  C11  118.66  3.000
 4K8  N13  C12  C11  124.21  3.000
 4K8  C12  N13  C04  118.91  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
 4K8  CONST_01  N13  C12  C11  C10  180.00   0.0  0
 4K8  CONST_02  C05  C06  C11  C10  180.00   0.0  0
 4K8  CONST_03  C07  C06  C11  C10    0.00   0.0  0
 4K8  CONST_04  C07  C08  C09  C10    0.00   0.0  0
 4K8  CONST_05  C11  C12  N13  C04    0.00   0.0  0
 4K8  CONST_06  C11  C06  C05  C04    0.00   0.0  0
 4K8  CONST_07  C07  C06  C05  C04  180.00   0.0  0
 4K8  CONST_08  C12  N13  C04  C05    0.00   0.0  0
 4K8  CONST_09  C12  C11  C06  C05    0.00   0.0  0
 4K8  CONST_10  C08  C07  C06  C05  180.00   0.0  0
 4K8  CONST_11  N13  C12  C11  C06    0.00   0.0  0
 4K8  CONST_12  C09  C10  C11  C06    0.00   0.0  0
 4K8  CONST_13  N13  C04  C05  C06    0.00   0.0  0
 4K8  CONST_14  C09  C08  C07  C06    0.00   0.0  0
 4K8  CONST_15  C12  C11  C06  C07  180.00   0.0  0
 4K8  CONST_16  C11  C10  C09  C08    0.00   0.0  0
 4K8  CONST_17  C11  C06  C07  C08    0.00   0.0  0
 4K8  CONST_18  C12  C11  C10  C09  180.00   0.0  0
 4K8  CONST_19  C12  N13  C04  C02  180.00   0.0  0
 4K8  CONST_20  C06  C05  C04  C02  180.00   0.0  0
 4K8  CONST_21  H7   C12  C11  C10    0.00   0.0  0
 4K8  CONST_22  H5   C08  C09  C10  180.00   0.0  0
 4K8  CONST_23  H4   C07  C06  C05    0.00   0.0  0
 4K8  CONST_24  H1   C10  C11  C06  180.00   0.0  0
 4K8  CONST_25  H3   C05  C06  C07    0.00   0.0  0
 4K8  CONST_26  H6   C09  C08  C07  180.00   0.0  0
 4K8  Var_01    N13  C04  C02  O01    0.52  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
 4K8  plan-1  C10  0.020
 4K8  plan-1  C02  0.020
 4K8  plan-1  C04  0.020
 4K8  plan-1  C05  0.020
 4K8  plan-1  C06  0.020
 4K8  plan-1  C07  0.020
 4K8  plan-1  C08  0.020
 4K8  plan-1  C09  0.020
 4K8  plan-1  C11  0.020
 4K8  plan-1  C12  0.020
 4K8  plan-1  N13  0.020
 4K8  plan-1  H1   0.020
 4K8  plan-1  H3   0.020
 4K8  plan-1  H4   0.020
 4K8  plan-1  H5   0.020
 4K8  plan-1  H6   0.020
 4K8  plan-1  H7   0.020
 4K8  plan-2  O01  0.020
 4K8  plan-2  C02  0.020
 4K8  plan-2  O03  0.020
 4K8  plan-2  C04  0.020

