# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 10:14:28 2020
#   Inital geometry file: a 77 line input string
#   Ligand name: 1,8-dihydroxyanthracene-9,10-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cccc2C(=O)c3cccc(O)c3C(=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
 CHZ  CHZ  1,8-dihydroxyanthracene-9,10-dione  ligand  26  18  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CHZ
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
 CHZ  OAA   O  O     0  -0.372   0.0074  -3.0295  -0.0375
 CHZ  CAM   C  CR6   0   0.320  -0.0260  -1.8168  -0.0748
 CHZ  CAO   C  CR66  0  -0.033   1.2293  -1.0227  -0.1125
 CHZ  CAI   C  CR16  0  -0.303   2.4269  -1.7154  -0.1056
 CHZ  CAE   C  CR16  0  -0.216   3.6250  -1.0139  -0.1388
 CHZ  CAG   C  CR16  0  -0.374   3.6258   0.3631  -0.1776
 CHZ  CAK   C  CR6   0   0.380   2.4250   1.0802  -0.1837
 CHZ  OAC   O  OH1   0  -0.587   2.4405   2.4115  -0.2185
 CHZ  CAQ   C  CR66  0  -0.127   1.2007   0.3852  -0.1526
 CHZ  CAN   C  CR6   0   0.431  -0.0879   1.0941  -0.1634
 CHZ  OAB   O  O     0  -0.448  -0.1462   2.3221  -0.2028
 CHZ  CAR   C  CR66  0  -0.200  -1.3304   0.3127  -0.1276
 CHZ  CAP   C  CR66  0  -0.024  -1.3147  -1.0906  -0.0839
 CHZ  CAJ   C  CR16  0  -0.307  -2.4922  -1.8141  -0.0496
 CHZ  CAF   C  CR16  0  -0.222  -3.7101  -1.1390  -0.0590
 CHZ  CAH   C  CR16  0  -0.331  -3.7545   0.2372  -0.1030
 CHZ  CAL   C  CR6   0   0.383  -2.5704   0.9825  -0.1375
 CHZ  OAD   O  OH1   0  -0.618  -2.6738   2.3046  -0.1786
 CHZ  HAI   H  HCR6  0   0.273   2.4319  -2.7953  -0.0760
 CHZ  HAE   H  HCR6  0   0.283   4.5655  -1.5480  -0.1339
 CHZ  HAG   H  HCR6  0   0.292   4.5657   0.9032  -0.2040
 CHZ  HOAC  H  HOH1  0   0.485   3.3516   2.7297  -0.2324
 CHZ  HAJ   H  HCR6  0   0.271  -2.4700  -2.8938  -0.0164
 CHZ  HAF   H  HCR6  0   0.278  -4.6343  -1.7007  -0.0321
 CHZ  HAH   H  HCR6  0   0.283  -4.7022   0.7604  -0.1116
 CHZ  HOAD  H  HOH1  0   0.483  -1.7557   2.6659  -0.1988

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
 CHZ  OAA  CAM   double    1.214  0.020  1.214
 CHZ  CAM  CAO   single    1.486  0.020  1.486
 CHZ  CAM  CAP   single    1.479  0.020  1.479
 CHZ  CAO  CAI   aromatic  1.384  0.020  1.384
 CHZ  CAO  CAQ   aromatic  1.409  0.020  1.409
 CHZ  CAI  CAE   aromatic  1.389  0.020  1.389
 CHZ  CAE  CAG   aromatic  1.377  0.020  1.377
 CHZ  CAG  CAK   aromatic  1.399  0.020  1.399
 CHZ  CAK  OAC   single    1.332  0.020  1.332
 CHZ  CAK  CAQ   aromatic  1.408  0.020  1.408
 CHZ  CAQ  CAN   single    1.471  0.020  1.471
 CHZ  CAN  OAB   double    1.230  0.020  1.230
 CHZ  CAN  CAR   single    1.468  0.020  1.468
 CHZ  CAR  CAP   aromatic  1.404  0.020  1.404
 CHZ  CAR  CAL   aromatic  1.409  0.020  1.409
 CHZ  CAP  CAJ   aromatic  1.382  0.020  1.382
 CHZ  CAJ  CAF   aromatic  1.393  0.020  1.393
 CHZ  CAF  CAH   aromatic  1.378  0.020  1.378
 CHZ  CAH  CAL   aromatic  1.400  0.020  1.400
 CHZ  CAL  OAD   single    1.327  0.020  1.327
 CHZ  CAI  HAI   single    0.930  0.020  1.080
 CHZ  CAE  HAE   single    0.930  0.020  1.080
 CHZ  CAG  HAG   single    0.930  0.020  1.080
 CHZ  OAC  HOAC  single    0.850  0.020  0.980
 CHZ  CAJ  HAJ   single    0.930  0.020  1.080
 CHZ  CAF  HAF   single    0.930  0.020  1.080
 CHZ  CAH  HAH   single    0.930  0.020  1.080
 CHZ  OAD  HOAD  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
 CHZ  CAP   CAM  CAO  118.26  3.000
 CHZ  CAP   CAM  OAA  120.97  3.000
 CHZ  CAO   CAM  OAA  120.76  3.000
 CHZ  CAQ   CAO  CAI  121.20  3.000
 CHZ  CAQ   CAO  CAM  121.17  3.000
 CHZ  CAI   CAO  CAM  117.62  3.000
 CHZ  HAI   CAI  CAE  120.11  3.000
 CHZ  HAI   CAI  CAO  120.31  3.000
 CHZ  CAE   CAI  CAO  119.58  3.000
 CHZ  HAE   CAE  CAG  119.56  3.000
 CHZ  HAE   CAE  CAI  120.04  3.000
 CHZ  CAG   CAE  CAI  120.41  3.000
 CHZ  HAG   CAG  CAK  119.25  3.000
 CHZ  HAG   CAG  CAE  119.94  3.000
 CHZ  CAK   CAG  CAE  120.81  3.000
 CHZ  CAQ   CAK  OAC  120.26  3.000
 CHZ  CAQ   CAK  CAG  119.56  3.000
 CHZ  OAC   CAK  CAG  120.18  3.000
 CHZ  HOAC  OAC  CAK  109.93  3.000
 CHZ  CAN   CAQ  CAK  121.59  3.000
 CHZ  CAN   CAQ  CAO  119.98  3.000
 CHZ  CAK   CAQ  CAO  118.43  3.000
 CHZ  CAR   CAN  OAB  119.47  3.000
 CHZ  CAR   CAN  CAQ  119.00  3.000
 CHZ  OAB   CAN  CAQ  121.53  3.000
 CHZ  CAL   CAR  CAP  119.02  3.000
 CHZ  CAL   CAR  CAN  119.43  3.000
 CHZ  CAP   CAR  CAN  121.55  3.000
 CHZ  CAJ   CAP  CAR  120.95  3.000
 CHZ  CAJ   CAP  CAM  119.01  3.000
 CHZ  CAR   CAP  CAM  120.04  3.000
 CHZ  HAJ   CAJ  CAF  120.18  3.000
 CHZ  HAJ   CAJ  CAP  120.41  3.000
 CHZ  CAF   CAJ  CAP  119.41  3.000
 CHZ  HAF   CAF  CAH  119.47  3.000
 CHZ  HAF   CAF  CAJ  119.69  3.000
 CHZ  CAH   CAF  CAJ  120.84  3.000
 CHZ  HAH   CAH  CAL  118.89  3.000
 CHZ  HAH   CAH  CAF  120.74  3.000
 CHZ  CAL   CAH  CAF  120.37  3.000
 CHZ  OAD   CAL  CAH  117.74  3.000
 CHZ  OAD   CAL  CAR  122.85  3.000
 CHZ  CAH   CAL  CAR  119.41  3.000
 CHZ  HOAD  OAD  CAL  107.03  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
 CHZ  CONST_01  CAG  CAE  CAI  CAO    0.00  0.0  0
 CHZ  CONST_02  CAG  CAK  CAQ  CAO    0.00  0.0  0
 CHZ  CONST_03  CAK  CAQ  CAO  CAI    0.00  0.0  0
 CHZ  CONST_04  CAK  CAG  CAE  CAI    0.00  0.0  0
 CHZ  CONST_05  CAQ  CAO  CAI  CAE    0.00  0.0  0
 CHZ  CONST_06  CAQ  CAK  CAG  CAE    0.00  0.0  0
 CHZ  CONST_07  CAF  CAJ  CAP  CAR    0.00  0.0  0
 CHZ  CONST_08  CAF  CAH  CAL  CAR    0.00  0.0  0
 CHZ  CONST_09  CAH  CAL  CAR  CAP    0.00  0.0  0
 CHZ  CONST_10  CAH  CAF  CAJ  CAP    0.00  0.0  0
 CHZ  CONST_11  CAL  CAR  CAP  CAJ    0.00  0.0  0
 CHZ  CONST_12  CAL  CAH  CAF  CAJ    0.00  0.0  0
 CHZ  CONST_13  OAC  CAK  CAQ  CAO  180.00  0.0  0
 CHZ  CONST_14  OAC  CAK  CAG  CAE  180.00  0.0  0
 CHZ  CONST_15  CAN  CAQ  CAK  OAC    0.00  0.0  0
 CHZ  CONST_16  OAD  CAL  CAR  CAN    0.00  0.0  0
 CHZ  CONST_17  OAD  CAL  CAR  CAP  180.00  0.0  0
 CHZ  CONST_18  OAD  CAL  CAH  CAF  180.00  0.0  0
 CHZ  CONST_19  HAI  CAI  CAO  CAM    0.00  0.0  0
 CHZ  CONST_20  HAJ  CAJ  CAP  CAM    0.00  0.0  0
 CHZ  CONST_21  HAE  CAE  CAI  CAO  180.00  0.0  0
 CHZ  CONST_22  HAG  CAG  CAE  CAI  180.00  0.0  0
 CHZ  CONST_23  HAH  CAH  CAL  CAR  180.00  0.0  0
 CHZ  CONST_24  HAF  CAF  CAJ  CAP  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
 CHZ  plan-1  OAA  0.020
 CHZ  plan-1  CAM  0.020
 CHZ  plan-1  CAO  0.020
 CHZ  plan-1  CAI  0.020
 CHZ  plan-1  CAE  0.020
 CHZ  plan-1  CAG  0.020
 CHZ  plan-1  CAK  0.020
 CHZ  plan-1  OAC  0.020
 CHZ  plan-1  CAQ  0.020
 CHZ  plan-1  CAN  0.020
 CHZ  plan-1  OAB  0.020
 CHZ  plan-1  CAR  0.020
 CHZ  plan-1  CAP  0.020
 CHZ  plan-1  CAJ  0.020
 CHZ  plan-1  CAF  0.020
 CHZ  plan-1  CAH  0.020
 CHZ  plan-1  CAL  0.020
 CHZ  plan-1  OAD  0.020
 CHZ  plan-1  HAI  0.020
 CHZ  plan-1  HAE  0.020
 CHZ  plan-1  HAG  0.020
 CHZ  plan-1  HAJ  0.020
 CHZ  plan-1  HAF  0.020
 CHZ  plan-1  HAH  0.020

