# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 20:17:06 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: thieno[2,3-c]isoquinolin-5(4H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1Nc2sccc2c3ccccc13
#
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
 G18  G18  thieno[2,3-c]isoquinolin-5(4H)-one  ligand  21  14  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_G18
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
 G18  CAO  C  CR66  0   0.279   0.7134   0.7734   0.0011
 G18  CAN  C  CR66  0  -0.185   1.4033  -0.4525  -0.0065
 G18  CAH  C  CR16  0  -0.260   2.7998  -0.4707  -0.0063
 G18  CAD  C  CR16  0  -0.244   3.5131   0.7089   0.0020
 G18  CAF  C  CR16  0  -0.205   2.8329   1.9273   0.0114
 G18  CAL  C  CR16  0  -0.326   1.4548   1.9609   0.0109
 G18  CAC  C  CR15  0  -0.452  -2.9556   1.3930   0.0028
 G18  CAG  C  CR15  0  -0.203  -1.6724   1.8195   0.0053
 G18  CAM  C  CR56  0   0.064  -0.7276   0.7481  -0.0003
 G18  CAJ  C  CR56  0   0.049  -1.3579  -0.4691  -0.0076
 G18  NAC  N  NR16  0  -0.744  -0.6821  -1.6538  -0.0143
 G18  SAK  S  S2    0   0.241  -3.0702  -0.3328  -0.0064
 G18  CAK  C  CR6   0   0.525   0.6948  -1.7450  -0.0139
 G18  OAB  O  O     0  -0.405   1.2408  -2.8282  -0.0193
 G18  HAL  H  HCR6  0   0.223   0.9493   2.9172   0.0216
 G18  HAG  H  HCR5  0   0.234  -1.4072   2.8663   0.0112
 G18  HAC  H  HCR5  0   0.268  -3.8555   1.9856   0.0084
 G18  HAF  H  HCR6  0   0.246   3.3896   2.8547   0.0190
 G18  HAD  H  HCR6  0   0.244   4.5940   0.6910   0.0009
 G18  HAH  H  HCR6  0   0.265   3.3139  -1.4223  -0.0125
 G18  HAN  H  HNR6  0   0.388  -1.1804  -2.5313  -0.0186

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
 G18  CAO  CAM  aromatic  1.441  0.020  1.441
 G18  CAO  CAL  aromatic  1.400  0.020  1.400
 G18  CAO  CAN  aromatic  1.407  0.020  1.407
 G18  CAM  CAG  aromatic  1.428  0.020  1.428
 G18  CAM  CAJ  aromatic  1.371  0.020  1.371
 G18  CAG  CAC  aromatic  1.352  0.020  1.352
 G18  CAL  CAF  aromatic  1.379  0.020  1.379
 G18  CAF  CAD  aromatic  1.395  0.020  1.395
 G18  CAD  CAH  aromatic  1.379  0.020  1.379
 G18  CAH  CAN  aromatic  1.397  0.020  1.397
 G18  CAN  CAK  single    1.474  0.020  1.474
 G18  CAK  OAB  double    1.213  0.020  1.213
 G18  CAK  NAC  single    1.380  0.020  1.380
 G18  NAC  CAJ  single    1.364  0.020  1.364
 G18  CAC  SAK  aromatic  1.730  0.020  1.730
 G18  CAJ  SAK  aromatic  1.718  0.020  1.718
 G18  CAL  HAL  single    0.930  0.020  1.080
 G18  CAG  HAG  single    0.930  0.020  1.080
 G18  CAC  HAC  single    0.930  0.020  1.080
 G18  CAF  HAF  single    0.930  0.020  1.080
 G18  CAD  HAD  single    0.930  0.020  1.080
 G18  CAH  HAH  single    0.930  0.020  1.080
 G18  NAC  HAN  single    0.860  0.020  1.020

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
 G18  CAM  CAO  CAL  122.98  3.000
 G18  CAL  CAO  CAN  118.65  3.000
 G18  CAM  CAO  CAN  118.37  3.000
 G18  CAK  CAN  CAH  117.99  3.000
 G18  CAK  CAN  CAO  121.90  3.000
 G18  CAH  CAN  CAO  120.12  3.000
 G18  HAH  CAH  CAD  120.46  3.000
 G18  HAH  CAH  CAN  119.13  3.000
 G18  CAD  CAH  CAN  120.41  3.000
 G18  HAD  CAD  CAF  120.12  3.000
 G18  HAD  CAD  CAH  120.21  3.000
 G18  CAF  CAD  CAH  119.67  3.000
 G18  HAF  CAF  CAL  119.58  3.000
 G18  HAF  CAF  CAD  119.86  3.000
 G18  CAL  CAF  CAD  120.56  3.000
 G18  HAL  CAL  CAF  119.25  3.000
 G18  HAL  CAL  CAO  120.16  3.000
 G18  CAF  CAL  CAO  120.58  3.000
 G18  HAC  CAC  SAK  119.57  3.000
 G18  HAC  CAC  CAG  128.25  3.000
 G18  SAK  CAC  CAG  112.18  3.000
 G18  HAG  CAG  CAM  124.38  3.000
 G18  HAG  CAG  CAC  122.60  3.000
 G18  CAM  CAG  CAC  113.02  3.000
 G18  CAJ  CAM  CAG  111.22  3.000
 G18  CAJ  CAM  CAO  118.38  3.000
 G18  CAG  CAM  CAO  130.40  3.000
 G18  SAK  CAJ  NAC  124.25  3.000
 G18  SAK  CAJ  CAM  112.82  3.000
 G18  NAC  CAJ  CAM  122.92  3.000
 G18  HAN  NAC  CAK  115.80  3.000
 G18  HAN  NAC  CAJ  120.71  3.000
 G18  CAK  NAC  CAJ  123.49  3.000
 G18  CAJ  SAK  CAC   90.75  3.000
 G18  OAB  CAK  NAC  120.54  3.000
 G18  NAC  CAK  CAN  114.95  3.000
 G18  OAB  CAK  CAN  124.51  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
 G18  CONST_01  CAC  CAG  CAM  CAO  180.00  0.0  0
 G18  CONST_02  SAK  CAJ  CAM  CAO  180.00  0.0  0
 G18  CONST_03  CAD  CAF  CAL  CAO    0.00  0.0  0
 G18  CONST_04  CAD  CAH  CAN  CAO    0.00  0.0  0
 G18  CONST_05  CAG  CAM  CAO  CAN  180.00  0.0  0
 G18  CONST_06  CAJ  CAM  CAO  CAN    0.00  0.0  0
 G18  CONST_07  CAF  CAL  CAO  CAN    0.00  0.0  0
 G18  CONST_08  CAF  CAD  CAH  CAN    0.00  0.0  0
 G18  CONST_09  CAL  CAF  CAD  CAH    0.00  0.0  0
 G18  CONST_10  CAM  CAO  CAN  CAH  180.00  0.0  0
 G18  CONST_11  CAL  CAO  CAN  CAH    0.00  0.0  0
 G18  CONST_12  CAM  CAO  CAL  CAF  180.00  0.0  0
 G18  CONST_13  CAG  CAM  CAO  CAL    0.00  0.0  0
 G18  CONST_14  CAJ  CAM  CAO  CAL  180.00  0.0  0
 G18  CONST_15  CAJ  CAM  CAG  CAC    0.00  0.0  0
 G18  CONST_16  CAM  CAJ  SAK  CAC    0.00  0.0  0
 G18  CONST_17  SAK  CAJ  CAM  CAG    0.00  0.0  0
 G18  CONST_18  CAJ  SAK  CAC  CAG    0.00  0.0  0
 G18  CONST_19  SAK  CAC  CAG  CAM    0.00  0.0  0
 G18  CONST_20  CAJ  NAC  CAK  CAN    0.00  0.0  0
 G18  CONST_21  OAB  CAK  NAC  CAJ  180.00  0.0  0
 G18  CONST_22  HAG  CAG  CAM  CAO    0.00  0.0  0
 G18  CONST_23  HAF  CAF  CAL  CAO  180.00  0.0  0
 G18  CONST_24  HAH  CAH  CAN  CAO  180.00  0.0  0
 G18  CONST_25  HAL  CAL  CAO  CAN  180.00  0.0  0
 G18  CONST_26  HAD  CAD  CAH  CAN  180.00  0.0  0
 G18  CONST_27  HAC  CAC  CAG  CAM  180.00  0.0  0
 G18  CONST_28  HAN  NAC  CAK  CAN  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
 G18  plan-1  CAO  0.020
 G18  plan-1  CAN  0.020
 G18  plan-1  CAH  0.020
 G18  plan-1  CAD  0.020
 G18  plan-1  CAF  0.020
 G18  plan-1  CAL  0.020
 G18  plan-1  CAC  0.020
 G18  plan-1  CAG  0.020
 G18  plan-1  CAM  0.020
 G18  plan-1  CAJ  0.020
 G18  plan-1  NAC  0.020
 G18  plan-1  SAK  0.020
 G18  plan-1  CAK  0.020
 G18  plan-1  OAB  0.020
 G18  plan-1  HAL  0.020
 G18  plan-1  HAG  0.020
 G18  plan-1  HAC  0.020
 G18  plan-1  HAF  0.020
 G18  plan-1  HAD  0.020
 G18  plan-1  HAH  0.020
 G18  plan-1  HAN  0.020

