# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 03:33:08 2020
#   Inital geometry file: a 65 line input string
#   Ligand name: (isoquinolin-5-yloxy)acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)COc1cccc2cnccc12
#
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
 TUC  TUC  '(isoquinolin-5-yloxy)acetic acid'  ligand  23  15  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TUC
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
 TUC  C1    C  CR16   0  -0.083   2.3897  -2.2250   0.0285
 TUC  C2    C  CR16   0  -0.355   1.1787  -1.5892   0.0314
 TUC  C3    C  CR66   0   0.073   1.1451  -0.1788   0.0224
 TUC  C4    C  CR66   0   0.013   2.3788   0.5084   0.0093
 TUC  C5    C  CR16   0  -0.096   3.5584  -0.2727   0.0087
 TUC  C6    C  CR6    0   0.378  -0.0686   0.5717   0.0252
 TUC  C7    C  CR16   0  -0.399  -0.0120   1.9459   0.0135
 TUC  C8    C  CR16   0  -0.245   1.2330   2.6115  -0.0010
 TUC  C9    C  CR16   0  -0.338   2.4110   1.9213  -0.0018
 TUC  C10   C  CH2    0  -0.332  -2.4383   0.4981   0.0376
 TUC  C11   C  C      0   0.383  -3.5845  -0.5259   0.0331
 TUC  N1    N  N      0  -0.404   3.5754  -1.5781   0.0185
 TUC  O1    O  O2     0  -0.446  -1.1852  -0.1598   0.0396
 TUC  O3    O  O      0  -0.588  -3.2967  -1.7309   0.0332
 TUC  H1    H  HCR6   0   0.262   2.4386  -3.3072   0.0347
 TUC  H2    H  HCR6   0   0.268   0.2657  -2.1682   0.0401
 TUC  H5    H  HCR6   0   0.264   4.5191   0.2357  -0.0006
 TUC  H7    H  HCR6   0   0.285  -0.9133   2.5431   0.0145
 TUC  H8    H  HCR6   0   0.264   1.2375   3.6934  -0.0110
 TUC  H9    H  HCR6   0   0.254   3.3623   2.4379  -0.0128
 TUC  H101  H  HCH2   0   0.231  -2.5285   1.1458  -0.8427
 TUC  H102  H  HCH2   0   0.231  -2.5312   1.1433   0.9195
 TUC  OXT   O  OC    -1  -0.621  -4.7156  -0.0028   0.0294

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
 TUC  C1   C2    aromatic  1.368  0.020  1.368
 TUC  C1   N1    aromatic  1.351  0.020  1.351
 TUC  C1   H1    single    0.930  0.020  1.080
 TUC  C2   C3    aromatic  1.411  0.020  1.411
 TUC  C2   H2    single    0.930  0.020  1.080
 TUC  C3   C4    aromatic  1.412  0.020  1.412
 TUC  C3   C6    aromatic  1.427  0.020  1.427
 TUC  C4   C5    aromatic  1.415  0.020  1.415
 TUC  C4   C9    aromatic  1.413  0.020  1.413
 TUC  C5   N1    aromatic  1.306  0.020  1.306
 TUC  C5   H5    single    0.930  0.020  1.080
 TUC  C6   C7    aromatic  1.375  0.020  1.375
 TUC  C6   O1    single    1.335  0.020  1.335
 TUC  C7   C8    aromatic  1.412  0.020  1.412
 TUC  C7   H7    single    0.930  0.020  1.080
 TUC  C8   C9    aromatic  1.365  0.020  1.365
 TUC  C8   H8    single    0.930  0.020  1.080
 TUC  C9   H9    single    0.930  0.020  1.080
 TUC  C10  C11   single    1.537  0.020  1.537
 TUC  C10  O1    single    1.415  0.020  1.415
 TUC  C10  H101  single    0.970  0.020  1.090
 TUC  C10  H102  single    0.970  0.020  1.090
 TUC  C11  O3    deloc     1.239  0.020  1.239
 TUC  C11  OXT   deloc     1.246  0.020  1.246

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
 TUC  H1    C1   N1    116.03  3.000
 TUC  H1    C1   C2    120.28  3.000
 TUC  N1    C1   C2    123.69  3.000
 TUC  H2    C2   C3    121.02  3.000
 TUC  H2    C2   C1    119.92  3.000
 TUC  C3    C2   C1    119.06  3.000
 TUC  C6    C3   C4    119.15  3.000
 TUC  C6    C3   C2    123.09  3.000
 TUC  C4    C3   C2    117.76  3.000
 TUC  C9    C4   C5    122.20  3.000
 TUC  C9    C4   C3    120.43  3.000
 TUC  C5    C4   C3    117.37  3.000
 TUC  H5    C5   N1    117.14  3.000
 TUC  H5    C5   C4    118.60  3.000
 TUC  N1    C5   C4    124.25  3.000
 TUC  O1    C6   C7    125.59  3.000
 TUC  O1    C6   C3    115.04  3.000
 TUC  C7    C6   C3    119.37  3.000
 TUC  H7    C7   C8    118.34  3.000
 TUC  H7    C7   C6    121.17  3.000
 TUC  C8    C7   C6    120.49  3.000
 TUC  H8    C8   C9    120.13  3.000
 TUC  H8    C8   C7    118.37  3.000
 TUC  C9    C8   C7    121.50  3.000
 TUC  H9    C9   C8    121.13  3.000
 TUC  H9    C9   C4    119.81  3.000
 TUC  C8    C9   C4    119.06  3.000
 TUC  H102  C10  H101  106.92  3.000
 TUC  H102  C10  O1    110.33  3.000
 TUC  H101  C10  O1    110.40  3.000
 TUC  H102  C10  C11   109.34  3.000
 TUC  H101  C10  C11   109.26  3.000
 TUC  O1    C10  C11   110.52  3.000
 TUC  OXT   C11  O3    128.25  3.000
 TUC  OXT   C11  C10   113.41  3.000
 TUC  O3    C11  C10   118.34  3.000
 TUC  C5    N1   C1    117.87  3.000
 TUC  C10   O1   C6    119.07  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
 TUC  CONST_01  C4   C3   C2   C1    0.00   0.0  0
 TUC  CONST_02  C6   C3   C2   C1  180.00   0.0  0
 TUC  CONST_03  C4   C5   N1   C1    0.00   0.0  0
 TUC  CONST_04  C5   N1   C1   C2    0.00   0.0  0
 TUC  CONST_05  C5   C4   C3   C2    0.00   0.0  0
 TUC  CONST_06  C9   C4   C3   C2  180.00   0.0  0
 TUC  CONST_07  C7   C6   C3   C2  180.00   0.0  0
 TUC  CONST_08  N1   C1   C2   C3    0.00   0.0  0
 TUC  CONST_09  N1   C5   C4   C3    0.00   0.0  0
 TUC  CONST_10  C8   C9   C4   C3    0.00   0.0  0
 TUC  CONST_11  C8   C7   C6   C3    0.00   0.0  0
 TUC  CONST_12  C7   C6   C3   C4    0.00   0.0  0
 TUC  CONST_13  C7   C8   C9   C4    0.00   0.0  0
 TUC  CONST_14  C6   C3   C4   C5  180.00   0.0  0
 TUC  CONST_15  C8   C9   C4   C5  180.00   0.0  0
 TUC  CONST_16  C9   C4   C3   C6    0.00   0.0  0
 TUC  CONST_17  C9   C8   C7   C6    0.00   0.0  0
 TUC  CONST_18  N1   C5   C4   C9  180.00   0.0  0
 TUC  CONST_19  O1   C6   C3   C2    0.00   0.0  0
 TUC  CONST_20  O1   C6   C3   C4  180.00   0.0  0
 TUC  CONST_21  O1   C6   C7   C8  180.00   0.0  0
 TUC  CONST_22  H5   C5   N1   C1  180.00   0.0  0
 TUC  CONST_23  H1   C1   C2   C3  180.00   0.0  0
 TUC  CONST_24  H9   C9   C4   C3  180.00   0.0  0
 TUC  CONST_25  H7   C7   C6   C3  180.00   0.0  0
 TUC  CONST_26  H2   C2   C3   C4  180.00   0.0  0
 TUC  CONST_27  H8   C8   C9   C4  180.00   0.0  0
 TUC  Var_01    C11  C10  O1   C6  179.10  30.0  1
 TUC  Var_02    O3   C11  C10  O1    0.08  30.0  3

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
 TUC  plan-1  C1   0.020
 TUC  plan-1  C2   0.020
 TUC  plan-1  C3   0.020
 TUC  plan-1  C4   0.020
 TUC  plan-1  C5   0.020
 TUC  plan-1  C6   0.020
 TUC  plan-1  C7   0.020
 TUC  plan-1  C8   0.020
 TUC  plan-1  C9   0.020
 TUC  plan-1  N1   0.020
 TUC  plan-1  O1   0.020
 TUC  plan-1  H1   0.020
 TUC  plan-1  H2   0.020
 TUC  plan-1  H5   0.020
 TUC  plan-1  H7   0.020
 TUC  plan-1  H8   0.020
 TUC  plan-1  H9   0.020
 TUC  plan-2  C10  0.020
 TUC  plan-2  C11  0.020
 TUC  plan-2  O3   0.020
 TUC  plan-2  OXT  0.020

