# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 13:24:00 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: 5-hydroxyisoquinolin-1(4H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cccc2C(=O)N=CCc12
#
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
 IQD  IQD  5-hydroxyisoquinolin-1(4H)-one  ligand  19  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_IQD
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
 IQD  O01  O  OH1   0  -0.602  -2.4145   1.6431  -0.1729
 IQD  C02  C  CR6   0   0.352  -1.7449   0.4768  -0.1264
 IQD  C03  C  CR16  0  -0.338  -2.3652  -0.7633  -0.1304
 IQD  C04  C  CR16  0  -0.217  -1.6025  -1.9242  -0.0820
 IQD  C05  C  CR16  0  -0.285  -0.2248  -1.8592  -0.0275
 IQD  C06  C  CR66  0  -0.076   0.3994  -0.6118  -0.0200
 IQD  C07  C  CR6   0   0.461   1.8759  -0.5338   0.0474
 IQD  O08  O  O     0  -0.383   2.5711  -1.5211   0.0760
 IQD  N09  N  N     0  -0.403   2.5086   0.7247   0.0857
 IQD  C10  C  CR16  0   0.013   1.8043   1.7801   0.0355
 IQD  C11  C  C     0  -0.571   0.3282   1.8814  -0.0589
 IQD  C12  C  CR66  0   0.030  -0.3519   0.5579  -0.0698
 IQD  H1   H  HOH1  0   0.455  -3.3635   1.4939  -0.1954
 IQD  H2   H  HCR6  0   0.247  -3.4457  -0.8353  -0.1691
 IQD  H3   H  HCR6  0   0.250  -2.1006  -2.8836  -0.0861
 IQD  H4   H  HCR6  0   0.250   0.3664  -2.7626   0.0119
 IQD  H5   H  HCR6  0   0.248   2.3425   2.7269   0.0664
 IQD  H6   H  H     0   0.283  -0.0208   2.5057   0.7723
 IQD  H7   H  H     0   0.285   0.0869   2.4679  -0.9537

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
 IQD  O01  C02  single    1.346  0.020  1.346
 IQD  C03  C02  aromatic  1.387  0.020  1.387
 IQD  C03  C04  aromatic  1.390  0.020  1.390
 IQD  C02  C12  aromatic  1.397  0.020  1.397
 IQD  C04  C05  aromatic  1.380  0.020  1.380
 IQD  C12  C11  single    1.488  0.020  1.488
 IQD  C12  C06  aromatic  1.391  0.020  1.391
 IQD  C11  C10  single    1.483  0.020  1.483
 IQD  C05  C06  aromatic  1.395  0.020  1.395
 IQD  C06  C07  single    1.480  0.020  1.480
 IQD  C10  N09  double    1.270  0.020  1.270
 IQD  C07  N09  single    1.409  0.020  1.409
 IQD  C07  O08  double    1.208  0.020  1.208
 IQD  O01  H1   single    0.850  0.020  0.980
 IQD  C03  H2   single    0.930  0.020  1.080
 IQD  C04  H3   single    0.930  0.020  1.080
 IQD  C05  H4   single    0.930  0.020  1.080
 IQD  C10  H5   single    0.930  0.020  1.080
 IQD  C11  H6   single    0.970  0.020  1.090
 IQD  C11  H7   single    0.970  0.020  1.090

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
 IQD  H1   O01  C02  110.96  3.000
 IQD  C12  C02  C03  119.89  3.000
 IQD  C12  C02  O01  116.58  3.000
 IQD  C03  C02  O01  123.53  3.000
 IQD  H2   C03  C04  119.53  3.000
 IQD  H2   C03  C02  120.37  3.000
 IQD  C04  C03  C02  120.09  3.000
 IQD  H3   C04  C05  120.12  3.000
 IQD  H3   C04  C03  119.23  3.000
 IQD  C05  C04  C03  120.65  3.000
 IQD  H4   C05  C06  120.18  3.000
 IQD  H4   C05  C04  120.54  3.000
 IQD  C06  C05  C04  119.27  3.000
 IQD  C12  C06  C07  119.74  3.000
 IQD  C07  C06  C05  119.59  3.000
 IQD  C12  C06  C05  120.67  3.000
 IQD  N09  C07  O08  118.09  3.000
 IQD  O08  C07  C06  122.16  3.000
 IQD  N09  C07  C06  119.75  3.000
 IQD  C10  N09  C07  119.49  3.000
 IQD  H5   C10  C11  115.74  3.000
 IQD  H5   C10  N09  116.57  3.000
 IQD  C11  C10  N09  127.70  3.000
 IQD  H7   C11  H6   104.12  3.000
 IQD  H7   C11  C12  111.66  3.000
 IQD  H6   C11  C12  111.50  3.000
 IQD  H7   C11  C10  107.91  3.000
 IQD  H6   C11  C10  107.91  3.000
 IQD  C12  C11  C10  113.25  3.000
 IQD  C11  C12  C06  120.06  3.000
 IQD  C06  C12  C02  119.43  3.000
 IQD  C11  C12  C02  120.52  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
 IQD  CONST_01  C05  C04  C03  C02     0.00   0.0  0
 IQD  CONST_02  C05  C06  C12  C02     0.00   0.0  0
 IQD  CONST_03  C06  C12  C02  C03     0.00   0.0  0
 IQD  CONST_04  C06  C05  C04  C03     0.00   0.0  0
 IQD  CONST_05  C12  C02  C03  C04     0.00   0.0  0
 IQD  CONST_06  C12  C06  C05  C04     0.00   0.0  0
 IQD  CONST_07  C04  C03  C02  O01   180.00   0.0  0
 IQD  CONST_08  C11  C12  C02  O01     0.00   0.0  0
 IQD  CONST_09  C06  C12  C02  O01   180.00   0.0  0
 IQD  CONST_10  H3   C04  C03  C02   180.00   0.0  0
 IQD  CONST_11  H4   C05  C04  C03   180.00   0.0  0
 IQD  CONST_12  H2   C03  C04  C05   180.00   0.0  0
 IQD  Var_01    C10  C11  C12  C02   178.65  30.0  1
 IQD  Var_02    N09  C07  C06  C05  -178.57  30.0  1
 IQD  Var_03    C11  C10  N09  C07     0.21  30.0  1
 IQD  Var_04    C12  C11  C10  N09     1.07  30.0  1

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
 IQD  plan-1  C06  0.020
 IQD  plan-1  C07  0.020
 IQD  plan-1  O08  0.020
 IQD  plan-1  N09  0.020
 IQD  plan-2  O01  0.020
 IQD  plan-2  C02  0.020
 IQD  plan-2  C03  0.020
 IQD  plan-2  C04  0.020
 IQD  plan-2  C05  0.020
 IQD  plan-2  C06  0.020
 IQD  plan-2  C07  0.020
 IQD  plan-2  C11  0.020
 IQD  plan-2  C12  0.020
 IQD  plan-2  H2   0.020
 IQD  plan-2  H3   0.020
 IQD  plan-2  H4   0.020

