# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 09:07:31 2022
#   Inital geometry file: a 57 line input string
#   Ligand name: isoquinoline-5-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1cccc2cnccc12
#
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
 S9B  S9B  "isoquinoline-5-carboxylic acid"  ligand  19  13  .  2022-08-10  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_S9B
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
 S9B  C2  C  CR66   0  -0.016  -15.9557  26.0215  -25.4479
 S9B  C4  C  CR16   0  -0.084  -17.3194  24.7641  -23.4657
 S9B  C6  C  CR66   0   0.180  -15.8448  24.6064  -25.3698
 S9B  N   N  N      0  -0.406  -17.4299  26.1090  -23.5482
 S9B  C   C  CR16   0  -0.244  -14.4824  26.0831  -27.3374
 S9B  O   O  O      0  -0.577  -13.9511  21.9957  -27.1644
 S9B  C1  C  CR16   0  -0.311  -15.2705  26.7485  -26.4435
 S9B  C3  C  CR16   0  -0.095  -16.7673  26.6963  -24.5052
 S9B  C5  C  CR16   0  -0.393  -16.5710  23.9975  -24.3139
 S9B  C7  C  CR6    0  -0.143  -15.0210  23.9236  -26.3192
 S9B  C8  C  CR16   0  -0.288  -14.3656  24.6829  -27.2614
 S9B  C9  C  C      0   0.403  -14.8250  22.3998  -26.3765
 S9B  O1  O  OC    -1  -0.575  -15.5530  21.6924  -25.6547
 S9B  H1  H  HCR6   0   0.254  -17.8736  24.2940  -22.6611
 S9B  H2  H  HCR6   0   0.255  -13.9466  26.6231  -28.1072
 S9B  H3  H  HCR6   0   0.257  -15.3783  27.8261  -26.4826
 S9B  H4  H  HCR6   0   0.259  -16.8495  27.7783  -24.5754
 S9B  H5  H  HCR6   0   0.271  -16.5364  22.9286  -24.1864
 S9B  H6  H  HCR6   0   0.254  -13.7349  24.1765  -27.9788

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
 S9B  C   C8  aromatic  1.407  0.020  1.407
 S9B  C   C1  aromatic  1.365  0.020  1.365
 S9B  C8  C7  aromatic  1.376  0.020  1.376
 S9B  O   C9  deloc     1.244  0.020  1.244
 S9B  C1  C2  aromatic  1.410  0.020  1.410
 S9B  C9  C7  single    1.537  0.020  1.537
 S9B  C9  O1  deloc     1.246  0.020  1.246
 S9B  C7  C6  aromatic  1.431  0.020  1.431
 S9B  C2  C6  aromatic  1.422  0.020  1.422
 S9B  C2  C3  aromatic  1.415  0.020  1.415
 S9B  C6  C5  aromatic  1.419  0.020  1.419
 S9B  C3  N   aromatic  1.304  0.020  1.304
 S9B  C5  C4  aromatic  1.367  0.020  1.367
 S9B  N   C4  aromatic  1.352  0.020  1.352
 S9B  C4  H1  single    0.930  0.020  1.080
 S9B  C   H2  single    0.930  0.020  1.080
 S9B  C1  H3  single    0.930  0.020  1.080
 S9B  C3  H4  single    0.930  0.020  1.080
 S9B  C5  H5  single    0.930  0.020  1.080
 S9B  C8  H6  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
 S9B  C3  C2  C1  120.20  3.000
 S9B  C3  C2  C6  118.87  3.000
 S9B  C1  C2  C6  120.93  3.000
 S9B  H1  C4  C5  119.83  3.000
 S9B  H1  C4  N   115.77  3.000
 S9B  C5  C4  N   124.40  3.000
 S9B  C7  C6  C5  125.72  3.000
 S9B  C5  C6  C2  115.35  3.000
 S9B  C7  C6  C2  118.92  3.000
 S9B  C3  N   C4  116.83  3.000
 S9B  H2  C   C8  119.59  3.000
 S9B  H2  C   C1  120.56  3.000
 S9B  C8  C   C1  119.85  3.000
 S9B  H3  C1  C   121.24  3.000
 S9B  H3  C1  C2  119.32  3.000
 S9B  C   C1  C2  119.44  3.000
 S9B  H4  C3  N   117.21  3.000
 S9B  H4  C3  C2  118.34  3.000
 S9B  N   C3  C2  124.45  3.000
 S9B  H5  C5  C6  119.84  3.000
 S9B  H5  C5  C4  120.06  3.000
 S9B  C6  C5  C4  120.10  3.000
 S9B  C9  C7  C8  117.43  3.000
 S9B  C9  C7  C6  124.84  3.000
 S9B  C8  C7  C6  117.73  3.000
 S9B  H6  C8  C7  118.27  3.000
 S9B  H6  C8  C   118.60  3.000
 S9B  C7  C8  C   123.13  3.000
 S9B  O1  C9  C7  117.82  3.000
 S9B  O1  C9  O   126.38  3.000
 S9B  C7  C9  O   115.79  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
 S9B  CONST_01  C8  C   C1  C2     0.00   0.0  0
 S9B  CONST_02  C8  C7  C6  C2     0.00   0.0  0
 S9B  CONST_03  C4  C5  C6  C2     0.00   0.0  0
 S9B  CONST_04  C4  N   C3  C2     0.00   0.0  0
 S9B  CONST_05  C7  C6  C5  C4   180.00   0.0  0
 S9B  CONST_06  C   C8  C7  C6     0.00   0.0  0
 S9B  CONST_07  C   C1  C2  C6     0.00   0.0  0
 S9B  CONST_08  N   C3  C2  C6     0.00   0.0  0
 S9B  CONST_09  N   C4  C5  C6     0.00   0.0  0
 S9B  CONST_10  C1  C2  C3  N    180.00   0.0  0
 S9B  CONST_11  C3  C2  C1  C    180.00   0.0  0
 S9B  CONST_12  C7  C8  C   C1     0.00   0.0  0
 S9B  CONST_13  C7  C6  C2  C1     0.00   0.0  0
 S9B  CONST_14  C5  C6  C2  C1   180.00   0.0  0
 S9B  CONST_15  C7  C6  C2  C3   180.00   0.0  0
 S9B  CONST_16  C5  C6  C2  C3     0.00   0.0  0
 S9B  CONST_17  C5  C4  N   C3     0.00   0.0  0
 S9B  CONST_18  C8  C7  C6  C5   180.00   0.0  0
 S9B  CONST_19  C9  C7  C6  C2   180.00   0.0  0
 S9B  CONST_20  C9  C7  C8  C    180.00   0.0  0
 S9B  CONST_21  C9  C7  C6  C5     0.00   0.0  0
 S9B  CONST_22  H2  C   C1  C2   180.00   0.0  0
 S9B  CONST_23  H5  C5  C6  C2   180.00   0.0  0
 S9B  CONST_24  H4  C3  N   C4   180.00   0.0  0
 S9B  CONST_25  H6  C8  C7  C6   180.00   0.0  0
 S9B  CONST_26  H3  C1  C2  C6   180.00   0.0  0
 S9B  CONST_27  H4  C3  C2  C6   180.00   0.0  0
 S9B  CONST_28  H1  C4  C5  C6   180.00   0.0  0
 S9B  CONST_29  H5  C5  C4  N    180.00   0.0  0
 S9B  CONST_30  H6  C8  C   C1   180.00   0.0  0
 S9B  CONST_31  H4  C3  C2  C1     0.00   0.0  0
 S9B  CONST_32  H3  C1  C2  C3     0.00   0.0  0
 S9B  CONST_33  H1  C4  N   C3   180.00   0.0  0
 S9B  CONST_34  H2  C   C8  C7   180.00   0.0  0
 S9B  CONST_35  H5  C5  C6  C7     0.00   0.0  0
 S9B  CONST_36  H3  C1  C   C8   180.00   0.0  0
 S9B  Var_01    O   C9  C7  C6  -171.75  30.0  2
 S9B  Var_02    O1  C9  C7  C6     9.07  30.0  2
 S9B  Var_03    C8  C7  C9  O      8.99  30.0  2
 S9B  Var_04    O1  C9  C7  C8  -170.19  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
 S9B  plan-1  C2  0.020
 S9B  plan-1  C4  0.020
 S9B  plan-1  C6  0.020
 S9B  plan-1  N   0.020
 S9B  plan-1  C   0.020
 S9B  plan-1  C1  0.020
 S9B  plan-1  C3  0.020
 S9B  plan-1  C5  0.020
 S9B  plan-1  C7  0.020
 S9B  plan-1  C8  0.020
 S9B  plan-1  C9  0.020
 S9B  plan-1  H1  0.020
 S9B  plan-1  H2  0.020
 S9B  plan-1  H3  0.020
 S9B  plan-1  H4  0.020
 S9B  plan-1  H5  0.020
 S9B  plan-1  H6  0.020
 S9B  plan-2  O   0.020
 S9B  plan-2  C7  0.020
 S9B  plan-2  C9  0.020
 S9B  plan-2  O1  0.020

