# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 14:43:56 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: isoquinoline-1,3,4(2H)-trione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1NC(=O)c2ccccc2C1=O
#
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
 RXA  RXA  isoquinoline-1,3,4(2H)-trione  ligand  18  13  .  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_RXA
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
 RXA  OAA   O  O     0  -0.385  -3.2128  -0.4921   0.0475
 RXA  CAI   C  CR6   0   0.491  -2.0566  -0.1593   0.0387
 RXA  NAH   N  NR16  0  -0.730  -1.6613   1.1477   0.0309
 RXA  CAK   C  CR6   0   0.208  -0.9431  -1.2125   0.0382
 RXA  OAC   O  O     0  -0.331  -1.2663  -2.3718   0.0601
 RXA  CAM   C  CR66  0   0.078   0.4452  -0.7419   0.0092
 RXA  CAL   C  CR66  0  -0.094   0.7187   0.6284  -0.0040
 RXA  CAF   C  CR16  0  -0.266   2.0343   1.0712  -0.0322
 RXA  CAJ   C  CR6   0   0.566  -0.3697   1.6332   0.0122
 RXA  OAB   O  O     0  -0.396  -0.1676   2.8245   0.0082
 RXA  CAG   C  CR16  0  -0.253   1.4912  -1.6599  -0.0061
 RXA  CAE   C  CR16  0  -0.229   2.8007  -1.2123  -0.0353
 RXA  CAD   C  CR16  0  -0.226   3.0712   0.1513  -0.0484
 RXA  HNAH  H  HNR6  0   0.433  -2.3989   1.8449   0.0382
 RXA  HAF   H  HCR6  0   0.282   2.2483   2.1309  -0.0433
 RXA  HAG   H  HCR6  0   0.283   1.2809  -2.7206   0.0040
 RXA  HAE   H  HCR6  0   0.284   3.6129  -1.9258  -0.0480
 RXA  HAD   H  HCR6  0   0.284   4.0951   0.4987  -0.0713

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
 RXA  OAA  CAI   double    1.203  0.020  1.203
 RXA  CAI  NAH   single    1.366  0.020  1.366
 RXA  CAI  CAK   single    1.533  0.020  1.533
 RXA  NAH  CAJ   single    1.380  0.020  1.380
 RXA  CAK  OAC   double    1.204  0.020  1.204
 RXA  CAK  CAM   single    1.466  0.020  1.466
 RXA  CAM  CAL   aromatic  1.397  0.020  1.397
 RXA  CAM  CAG   aromatic  1.392  0.020  1.392
 RXA  CAL  CAF   aromatic  1.388  0.020  1.388
 RXA  CAL  CAJ   single    1.481  0.020  1.481
 RXA  CAF  CAD   aromatic  1.386  0.020  1.386
 RXA  CAJ  OAB   double    1.208  0.020  1.208
 RXA  CAG  CAE   aromatic  1.384  0.020  1.384
 RXA  CAE  CAD   aromatic  1.390  0.020  1.390
 RXA  NAH  HNAH  single    0.860  0.020  1.020
 RXA  CAF  HAF   single    0.930  0.020  1.080
 RXA  CAG  HAG   single    0.930  0.020  1.080
 RXA  CAE  HAE   single    0.930  0.020  1.080
 RXA  CAD  HAD   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
 RXA  CAK   CAI  NAH  116.58  3.000
 RXA  CAK   CAI  OAA  120.54  3.000
 RXA  NAH   CAI  OAA  122.89  3.000
 RXA  HNAH  NAH  CAJ  116.02  3.000
 RXA  HNAH  NAH  CAI  116.56  3.000
 RXA  CAJ   NAH  CAI  127.43  3.000
 RXA  CAM   CAK  OAC  124.31  3.000
 RXA  CAM   CAK  CAI  117.86  3.000
 RXA  OAC   CAK  CAI  117.83  3.000
 RXA  CAG   CAM  CAL  119.97  3.000
 RXA  CAG   CAM  CAK  120.01  3.000
 RXA  CAL   CAM  CAK  120.02  3.000
 RXA  CAJ   CAL  CAF  118.69  3.000
 RXA  CAJ   CAL  CAM  121.41  3.000
 RXA  CAF   CAL  CAM  119.90  3.000
 RXA  HAF   CAF  CAD  120.15  3.000
 RXA  HAF   CAF  CAL  120.03  3.000
 RXA  CAD   CAF  CAL  119.82  3.000
 RXA  OAB   CAJ  CAL  123.08  3.000
 RXA  OAB   CAJ  NAH  120.23  3.000
 RXA  CAL   CAJ  NAH  116.69  3.000
 RXA  HAG   CAG  CAE  120.09  3.000
 RXA  HAG   CAG  CAM  120.04  3.000
 RXA  CAE   CAG  CAM  119.87  3.000
 RXA  HAE   CAE  CAD  120.07  3.000
 RXA  HAE   CAE  CAG  119.83  3.000
 RXA  CAD   CAE  CAG  120.10  3.000
 RXA  HAD   CAD  CAE  119.97  3.000
 RXA  HAD   CAD  CAF  119.69  3.000
 RXA  CAE   CAD  CAF  120.35  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
 RXA  CONST_01  CAD   CAF  CAL  CAM    0.00  0.0  0
 RXA  CONST_02  CAD   CAE  CAG  CAM    0.00  0.0  0
 RXA  CONST_03  CAE   CAG  CAM  CAL    0.00  0.0  0
 RXA  CONST_04  CAE   CAD  CAF  CAL    0.00  0.0  0
 RXA  CONST_05  CAG   CAM  CAL  CAF    0.00  0.0  0
 RXA  CONST_06  CAG   CAE  CAD  CAF    0.00  0.0  0
 RXA  CONST_07  CAJ   NAH  CAI  CAK    0.00  0.0  0
 RXA  CONST_08  CAJ   NAH  CAI  OAA  180.00  0.0  0
 RXA  CONST_09  HAG   CAG  CAM  CAK    0.00  0.0  0
 RXA  CONST_10  HAF   CAF  CAL  CAM  180.00  0.0  0
 RXA  CONST_11  HAE   CAE  CAG  CAM  180.00  0.0  0
 RXA  CONST_12  HAD   CAD  CAF  CAL  180.00  0.0  0
 RXA  CONST_13  HNAH  NAH  CAI  CAK  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
 RXA  plan-1  OAA   0.020
 RXA  plan-1  CAI   0.020
 RXA  plan-1  NAH   0.020
 RXA  plan-1  CAK   0.020
 RXA  plan-1  OAC   0.020
 RXA  plan-1  CAM   0.020
 RXA  plan-1  CAL   0.020
 RXA  plan-1  CAF   0.020
 RXA  plan-1  CAJ   0.020
 RXA  plan-1  OAB   0.020
 RXA  plan-1  CAG   0.020
 RXA  plan-1  CAE   0.020
 RXA  plan-1  CAD   0.020
 RXA  plan-1  HNAH  0.020
 RXA  plan-1  HAF   0.020
 RXA  plan-1  HAG   0.020
 RXA  plan-1  HAE   0.020
 RXA  plan-1  HAD   0.020

