# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 15:07:00 2020
#   Inital geometry file: a 61 line input string
#   Ligand name: 5-hydroxynaphthalene-1,4-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cccc2C(=O)C=CC(=O)c12
#
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
 JUG  JUG  5-hydroxynaphthalene-1,4-dione  ligand  19  13  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_JUG
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
 JUG  OAA   O  O     0  -0.372  -2.8088  -1.3111  -0.1081
 JUG  CAJ   C  CR6   0   0.366  -1.9489  -0.4562  -0.0592
 JUG  CAF   C  CR16  0  -0.319  -2.3181   0.9724  -0.0303
 JUG  CAG   C  CR16  0  -0.307  -1.4000   1.9370   0.0281
 JUG  CAK   C  CR6   0   0.430   0.0407   1.6353   0.0649
 JUG  OAB   O  O     0  -0.440   0.8527   2.5548   0.1143
 JUG  CAM   C  CR66  0  -0.191   0.4564   0.2351   0.0392
 JUG  CAL   C  CR66  0  -0.025  -0.5030  -0.7932  -0.0234
 JUG  CAH   C  CR16  0  -0.300  -0.1132  -2.1165  -0.0508
 JUG  CAD   C  CR16  0  -0.219   1.2462  -2.4308  -0.0148
 JUG  CAE   C  CR16  0  -0.327   2.2027  -1.4424   0.0475
 JUG  CAI   C  CR6   0   0.390   1.8220  -0.0944   0.0746
 JUG  OAC   O  OH1   0  -0.612   2.7819   0.8203   0.1318
 JUG  HAF   H  HCR6  0   0.300  -3.3756   1.2033  -0.0576
 JUG  HAG   H  HCR6  0   0.301  -1.6786   2.9832   0.0503
 JUG  HAH   H  HCR6  0   0.275  -0.8509  -2.9046  -0.0992
 JUG  HAD   H  HCR6  0   0.280   1.5551  -3.4673  -0.0364
 JUG  HAE   H  HCR6  0   0.286   3.2558  -1.6911   0.0751
 JUG  HOAC  H  HOH1  0   0.483   2.3645   1.7081   0.1417

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
 JUG  OAA  CAJ   double    1.214  0.020  1.214
 JUG  CAH  CAD   aromatic  1.396  0.020  1.396
 JUG  CAH  CAL   aromatic  1.380  0.020  1.380
 JUG  CAJ  CAL   single    1.485  0.020  1.485
 JUG  CAJ  CAF   single    1.476  0.020  1.476
 JUG  CAD  CAE   aromatic  1.377  0.020  1.377
 JUG  CAL  CAM   aromatic  1.408  0.020  1.408
 JUG  CAF  CAG   double    1.333  0.020  1.333
 JUG  CAE  CAI   aromatic  1.401  0.020  1.401
 JUG  CAM  CAI   aromatic  1.405  0.020  1.405
 JUG  CAM  CAK   single    1.461  0.020  1.461
 JUG  CAG  CAK   single    1.472  0.020  1.472
 JUG  CAI  OAC   single    1.327  0.020  1.327
 JUG  CAK  OAB   double    1.228  0.020  1.228
 JUG  CAF  HAF   single    0.930  0.020  1.080
 JUG  CAG  HAG   single    0.930  0.020  1.080
 JUG  CAH  HAH   single    0.930  0.020  1.080
 JUG  CAD  HAD   single    0.930  0.020  1.080
 JUG  CAE  HAE   single    0.930  0.020  1.080
 JUG  OAC  HOAC  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
 JUG  CAL   CAJ  CAF  117.57  3.000
 JUG  CAF   CAJ  OAA  120.36  3.000
 JUG  CAL   CAJ  OAA  122.07  3.000
 JUG  HAF   CAF  CAG  121.30  3.000
 JUG  HAF   CAF  CAJ  116.76  3.000
 JUG  CAG   CAF  CAJ  121.94  3.000
 JUG  HAG   CAG  CAK  116.69  3.000
 JUG  HAG   CAG  CAF  121.52  3.000
 JUG  CAK   CAG  CAF  121.79  3.000
 JUG  CAM   CAK  OAB  122.03  3.000
 JUG  OAB   CAK  CAG  119.65  3.000
 JUG  CAM   CAK  CAG  118.32  3.000
 JUG  CAI   CAM  CAL  119.48  3.000
 JUG  CAI   CAM  CAK  120.05  3.000
 JUG  CAL   CAM  CAK  120.46  3.000
 JUG  CAH   CAL  CAM  120.59  3.000
 JUG  CAM   CAL  CAJ  119.92  3.000
 JUG  CAH   CAL  CAJ  119.49  3.000
 JUG  HAH   CAH  CAD  120.12  3.000
 JUG  HAH   CAH  CAL  120.50  3.000
 JUG  CAD   CAH  CAL  119.38  3.000
 JUG  HAD   CAD  CAE  119.37  3.000
 JUG  HAD   CAD  CAH  119.56  3.000
 JUG  CAE   CAD  CAH  121.07  3.000
 JUG  HAE   CAE  CAI  119.00  3.000
 JUG  HAE   CAE  CAD  120.81  3.000
 JUG  CAI   CAE  CAD  120.19  3.000
 JUG  OAC   CAI  CAE  117.87  3.000
 JUG  OAC   CAI  CAM  122.85  3.000
 JUG  CAE   CAI  CAM  119.28  3.000
 JUG  HOAC  OAC  CAI  108.45  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
 JUG  CONST_01  CAD  CAH  CAL  CAM    0.00  0.0  0
 JUG  CONST_02  CAD  CAE  CAI  CAM    0.00  0.0  0
 JUG  CONST_03  CAE  CAD  CAH  CAL    0.00  0.0  0
 JUG  CONST_04  CAE  CAI  CAM  CAL    0.00  0.0  0
 JUG  CONST_05  CAI  CAE  CAD  CAH    0.00  0.0  0
 JUG  CONST_06  CAI  CAM  CAL  CAH    0.00  0.0  0
 JUG  CONST_07  OAC  CAI  CAM  CAK    0.00  0.0  0
 JUG  CONST_08  OAC  CAI  CAM  CAL  180.00  0.0  0
 JUG  CONST_09  OAC  CAI  CAE  CAD  180.00  0.0  0
 JUG  CONST_10  HAH  CAH  CAL  CAJ    0.00  0.0  0
 JUG  CONST_11  HAE  CAE  CAI  CAM  180.00  0.0  0
 JUG  CONST_12  HAD  CAD  CAH  CAL  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
 JUG  plan-1  OAA  0.020
 JUG  plan-1  CAJ  0.020
 JUG  plan-1  CAF  0.020
 JUG  plan-1  CAG  0.020
 JUG  plan-1  CAK  0.020
 JUG  plan-1  OAB  0.020
 JUG  plan-1  CAM  0.020
 JUG  plan-1  CAL  0.020
 JUG  plan-1  CAH  0.020
 JUG  plan-1  CAD  0.020
 JUG  plan-1  CAE  0.020
 JUG  plan-1  CAI  0.020
 JUG  plan-1  OAC  0.020
 JUG  plan-1  HAF  0.020
 JUG  plan-1  HAG  0.020
 JUG  plan-1  HAH  0.020
 JUG  plan-1  HAD  0.020
 JUG  plan-1  HAE  0.020

