# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 16:51:41 2020
#   Inital geometry file: a 61 line input string
#   Ligand name: 2-hydroxynaphthalene-1,4-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC1=CC(=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
 NQ  NQ  2-hydroxynaphthalene-1,4-dione  ligand  19  13  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NQ
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
 NQ  OAB  O  O     0  -0.352   1.3221  -2.2805   0.0347
 NQ  CAK  C  CR6   0   0.320   0.9741  -1.1231   0.0196
 NQ  CAM  C  CR66  0  -0.023  -0.4430  -0.7085   0.0214
 NQ  CAG  C  CR16  0  -0.263  -1.4384  -1.6792   0.0345
 NQ  CAE  C  CR16  0  -0.236  -2.7726  -1.3029   0.0356
 NQ  CAD  C  CR16  0  -0.230  -3.1155   0.0428   0.0238
 NQ  CAF  C  CR16  0  -0.267  -2.1260   1.0152   0.0110
 NQ  CAL  C  CR66  0  -0.035  -0.7876   0.6463   0.0097
 NQ  CAJ  C  CR6   0   0.374   0.2687   1.6947  -0.0041
 NQ  OAA  O  O     0  -0.402  -0.0228   2.8769  -0.0118
 NQ  CAH  C  CR16  0  -0.507   1.6587   1.2630  -0.0097
 NQ  CAI  C  CR6   0   0.306   2.0042  -0.0367  -0.0023
 NQ  OAC  O  OH1   0  -0.578   3.2371  -0.5113  -0.0104
 NQ  HAG  H  HCR6  0   0.275  -1.1734  -2.7278   0.0433
 NQ  HAE  H  HCR6  0   0.277  -3.5448  -2.0598   0.0453
 NQ  HAD  H  HCR6  0   0.277  -4.1570   0.3351   0.0244
 NQ  HAF  H  HCR6  0   0.273  -2.3963   2.0624   0.0020
 NQ  HAH  H  HCR6  0   0.298   2.4147   2.0403  -0.0224
 NQ  HAC  H  HOH1  0   0.492   3.8847   0.2062  -0.0277

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
 NQ  OAB  CAK  double    1.209  0.020  1.209
 NQ  CAK  CAM  single    1.477  0.020  1.477
 NQ  CAK  CAI  single    1.497  0.020  1.497
 NQ  CAM  CAG  aromatic  1.390  0.020  1.390
 NQ  CAM  CAL  aromatic  1.398  0.020  1.398
 NQ  CAG  CAE  aromatic  1.386  0.020  1.386
 NQ  CAG  HAG  single    0.930  0.020  1.080
 NQ  CAE  CAD  aromatic  1.389  0.020  1.389
 NQ  CAE  HAE  single    0.930  0.020  1.080
 NQ  CAD  CAF  aromatic  1.387  0.020  1.387
 NQ  CAD  HAD  single    0.930  0.020  1.080
 NQ  CAF  CAL  aromatic  1.388  0.020  1.388
 NQ  CAF  HAF  single    0.930  0.020  1.080
 NQ  CAL  CAJ  single    1.488  0.020  1.488
 NQ  CAJ  OAA  double    1.218  0.020  1.218
 NQ  CAJ  CAH  single    1.456  0.020  1.456
 NQ  CAH  CAI  double    1.345  0.020  1.345
 NQ  CAH  HAH  single    0.930  0.020  1.080
 NQ  CAI  OAC  single    1.321  0.020  1.321
 NQ  OAC  HAC  single    0.850  0.020  0.980

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
 NQ  CAI  CAK  CAM  117.17  3.000
 NQ  CAI  CAK  OAB  119.80  3.000
 NQ  CAM  CAK  OAB  123.04  3.000
 NQ  CAL  CAM  CAG  120.01  3.000
 NQ  CAL  CAM  CAK  120.58  3.000
 NQ  CAG  CAM  CAK  119.41  3.000
 NQ  HAG  CAG  CAE  119.94  3.000
 NQ  HAG  CAG  CAM  120.10  3.000
 NQ  CAE  CAG  CAM  119.97  3.000
 NQ  HAE  CAE  CAD  120.13  3.000
 NQ  HAE  CAE  CAG  119.82  3.000
 NQ  CAD  CAE  CAG  120.05  3.000
 NQ  HAD  CAD  CAF  119.82  3.000
 NQ  HAD  CAD  CAE  119.97  3.000
 NQ  CAF  CAD  CAE  120.21  3.000
 NQ  HAF  CAF  CAL  119.88  3.000
 NQ  HAF  CAF  CAD  120.03  3.000
 NQ  CAL  CAF  CAD  120.09  3.000
 NQ  CAJ  CAL  CAF  119.80  3.000
 NQ  CAJ  CAL  CAM  120.52  3.000
 NQ  CAF  CAL  CAM  119.68  3.000
 NQ  CAH  CAJ  OAA  121.10  3.000
 NQ  CAH  CAJ  CAL  117.96  3.000
 NQ  OAA  CAJ  CAL  120.94  3.000
 NQ  HAH  CAH  CAI  120.91  3.000
 NQ  HAH  CAH  CAJ  116.95  3.000
 NQ  CAI  CAH  CAJ  122.14  3.000
 NQ  OAC  CAI  CAH  125.94  3.000
 NQ  OAC  CAI  CAK  112.42  3.000
 NQ  CAH  CAI  CAK  121.64  3.000
 NQ  HAC  OAC  CAI  111.02  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
 NQ  CONST_01  CAD  CAE  CAG  CAM    0.00  0.0  0
 NQ  CONST_02  CAD  CAF  CAL  CAM    0.00  0.0  0
 NQ  CONST_03  CAF  CAL  CAM  CAG    0.00  0.0  0
 NQ  CONST_04  CAF  CAD  CAE  CAG    0.00  0.0  0
 NQ  CONST_05  CAL  CAM  CAG  CAE    0.00  0.0  0
 NQ  CONST_06  CAL  CAF  CAD  CAE    0.00  0.0  0
 NQ  CONST_07  HAG  CAG  CAM  CAK    0.00  0.0  0
 NQ  CONST_08  HAE  CAE  CAG  CAM  180.00  0.0  0
 NQ  CONST_09  HAF  CAF  CAL  CAM  180.00  0.0  0
 NQ  CONST_10  HAD  CAD  CAE  CAG  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
 NQ  plan-1  OAB  0.020
 NQ  plan-1  CAK  0.020
 NQ  plan-1  CAM  0.020
 NQ  plan-1  CAG  0.020
 NQ  plan-1  CAE  0.020
 NQ  plan-1  CAD  0.020
 NQ  plan-1  CAF  0.020
 NQ  plan-1  CAL  0.020
 NQ  plan-1  CAJ  0.020
 NQ  plan-1  OAA  0.020
 NQ  plan-1  CAH  0.020
 NQ  plan-1  CAI  0.020
 NQ  plan-1  OAC  0.020
 NQ  plan-1  HAG  0.020
 NQ  plan-1  HAE  0.020
 NQ  plan-1  HAD  0.020
 NQ  plan-1  HAF  0.020
 NQ  plan-1  HAH  0.020

