# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 15:04:30 2020
#   Inital geometry file: a 48 line input string
#   Ligand name: isoquinoline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: c1ccc2cnccc2c1
#
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
 ISQ  ISQ  'isoquinoline             '  ligand  17  10  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ISQ
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
 ISQ  C1   C  CR16  0  -0.091  -1.3220  -0.0054   1.2454
 ISQ  N2   N  N     0  -0.407  -0.7009  -0.0188   2.3931
 ISQ  C3   C  CR16  0  -0.082   0.6521  -0.0456   2.3818
 ISQ  C4   C  CR16  0  -0.376   1.3995  -0.0596   1.2384
 ISQ  C4A  C  CR66  0   0.202   0.7463  -0.0456  -0.0140
 ISQ  C5   C  CR16  0  -0.303   1.4276  -0.0581  -1.2520
 ISQ  C6   C  CR16  0  -0.244   0.7201  -0.0426  -2.4236
 ISQ  C7   C  CR16  0  -0.257  -0.6918  -0.0132  -2.4167
 ISQ  C8   C  CR16  0  -0.298  -1.3750  -0.0011  -1.2315
 ISQ  C8A  C  CR66  0   0.001  -0.6678  -0.0170  -0.0092
 ISQ  H1   H  HCR6  0   0.267  -2.4084   0.0156   1.2697
 ISQ  H3   H  HCR6  0   0.264   1.1336  -0.0557   3.3524
 ISQ  H4   H  HCR6  0   0.268   2.4803  -0.0806   1.2920
 ISQ  H5   H  HCR6  0   0.262   2.5102  -0.0802  -1.2629
 ISQ  H6   H  HCR6  0   0.267   1.2453  -0.0530  -3.3699
 ISQ  H7   H  HCR6  0   0.266  -1.2296  -0.0005  -3.3553
 ISQ  H8   H  HCR6  0   0.262  -2.4578   0.0209  -1.2174

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
 ISQ  C1   N2   aromatic  1.305  0.020  1.305
 ISQ  C1   C8A  aromatic  1.415  0.020  1.415
 ISQ  C1   H1   single    0.930  0.020  1.080
 ISQ  N2   C3   aromatic  1.353  0.020  1.353
 ISQ  C3   C4   aromatic  1.366  0.020  1.366
 ISQ  C3   H3   single    0.930  0.020  1.080
 ISQ  C4   C4A  aromatic  1.413  0.020  1.413
 ISQ  C4   H4   single    0.930  0.020  1.080
 ISQ  C4A  C5   aromatic  1.413  0.020  1.413
 ISQ  C4A  C8A  aromatic  1.414  0.020  1.414
 ISQ  C5   C6   aromatic  1.369  0.020  1.369
 ISQ  C5   H5   single    0.930  0.020  1.080
 ISQ  C6   C7   aromatic  1.412  0.020  1.412
 ISQ  C6   H6   single    0.930  0.020  1.080
 ISQ  C7   C8   aromatic  1.368  0.020  1.368
 ISQ  C7   H7   single    0.930  0.020  1.080
 ISQ  C8   C8A  aromatic  1.412  0.020  1.412
 ISQ  C8   H8   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
 ISQ  H1   C1   C8A  118.82  3.000
 ISQ  H1   C1   N2   117.15  3.000
 ISQ  C8A  C1   N2   124.03  3.000
 ISQ  C3   N2   C1   117.95  3.000
 ISQ  H3   C3   C4   120.43  3.000
 ISQ  H3   C3   N2   115.91  3.000
 ISQ  C4   C3   N2   123.66  3.000
 ISQ  H4   C4   C4A  120.39  3.000
 ISQ  H4   C4   C3   120.34  3.000
 ISQ  C4A  C4   C3   119.27  3.000
 ISQ  C8A  C4A  C5   119.02  3.000
 ISQ  C8A  C4A  C4   117.35  3.000
 ISQ  C5   C4A  C4   123.62  3.000
 ISQ  H5   C5   C6   120.55  3.000
 ISQ  H5   C5   C4A  119.41  3.000
 ISQ  C6   C5   C4A  120.04  3.000
 ISQ  H6   C6   C7   119.32  3.000
 ISQ  H6   C6   C5   119.83  3.000
 ISQ  C7   C6   C5   120.85  3.000
 ISQ  H7   C7   C8   120.22  3.000
 ISQ  H7   C7   C6   119.54  3.000
 ISQ  C8   C7   C6   120.25  3.000
 ISQ  H8   C8   C8A  119.31  3.000
 ISQ  H8   C8   C7   120.71  3.000
 ISQ  C8A  C8   C7   119.98  3.000
 ISQ  C8   C8A  C4A  119.86  3.000
 ISQ  C8   C8A  C1   122.40  3.000
 ISQ  C4A  C8A  C1   117.74  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
 ISQ  CONST_01  C4   C3   N2   C1     0.00  0.0  0
 ISQ  CONST_02  C4   C4A  C8A  C1     0.00  0.0  0
 ISQ  CONST_03  C5   C4A  C8A  C1   180.00  0.0  0
 ISQ  CONST_04  C7   C8   C8A  C1   180.00  0.0  0
 ISQ  CONST_05  C4A  C8A  C1   N2     0.00  0.0  0
 ISQ  CONST_06  C8   C8A  C1   N2   180.00  0.0  0
 ISQ  CONST_07  C4A  C4   C3   N2     0.00  0.0  0
 ISQ  CONST_08  C8A  C1   N2   C3     0.00  0.0  0
 ISQ  CONST_09  C5   C4A  C4   C3   180.00  0.0  0
 ISQ  CONST_10  C8A  C4A  C4   C3     0.00  0.0  0
 ISQ  CONST_11  C6   C5   C4A  C4   180.00  0.0  0
 ISQ  CONST_12  C8   C8A  C4A  C4   180.00  0.0  0
 ISQ  CONST_13  C7   C6   C5   C4A    0.00  0.0  0
 ISQ  CONST_14  C7   C8   C8A  C4A    0.00  0.0  0
 ISQ  CONST_15  C8   C8A  C4A  C5     0.00  0.0  0
 ISQ  CONST_16  C8   C7   C6   C5     0.00  0.0  0
 ISQ  CONST_17  C8A  C4A  C5   C6     0.00  0.0  0
 ISQ  CONST_18  C8A  C8   C7   C6     0.00  0.0  0
 ISQ  CONST_19  H3   C3   N2   C1   180.00  0.0  0
 ISQ  CONST_20  H8   C8   C8A  C1     0.00  0.0  0
 ISQ  CONST_21  H4   C4   C3   N2   180.00  0.0  0
 ISQ  CONST_22  H1   C1   N2   C3   180.00  0.0  0
 ISQ  CONST_23  H5   C5   C4A  C4     0.00  0.0  0
 ISQ  CONST_24  H6   C6   C5   C4A  180.00  0.0  0
 ISQ  CONST_25  H7   C7   C6   C5   180.00  0.0  0

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
 ISQ  plan-1  C1   0.020
 ISQ  plan-1  N2   0.020
 ISQ  plan-1  C3   0.020
 ISQ  plan-1  C4   0.020
 ISQ  plan-1  C4A  0.020
 ISQ  plan-1  C5   0.020
 ISQ  plan-1  C6   0.020
 ISQ  plan-1  C7   0.020
 ISQ  plan-1  C8   0.020
 ISQ  plan-1  C8A  0.020
 ISQ  plan-1  H1   0.020
 ISQ  plan-1  H3   0.020
 ISQ  plan-1  H4   0.020
 ISQ  plan-1  H5   0.020
 ISQ  plan-1  H6   0.020
 ISQ  plan-1  H7   0.020
 ISQ  plan-1  H8   0.020

