# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 21 09:08:15 2022
#   Inital geometry file: a 115 line input string
#   Ligand name: 9,10-dioxo-4-(phenylamino)-9,10-dihydroanthracene-2-sulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[S](=O)(=O)c1cc(Nc2ccccc2)c3C(=O)c4ccccc4C(=O)c3c1
#
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
 QV8  QV8  '9,10-dioxo-4-(phenylamino)-9,10-dihydroanthracene-2-sulfonic acid'  ligand  39  27  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_QV8
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
 QV8  OAA   O  O      0  -0.375  -0.0511  -3.9125  -0.0072
 QV8  OAB   O  O      0  -0.430   3.1667   0.3471   0.4144
 QV8  OAC   O  OS     0  -0.741  -4.1348  -0.9763   0.5442
 QV8  OAD   O  OS    -1  -0.747  -3.8152  -0.3956  -1.8252
 QV8  OAE   O  OS     0  -0.733  -3.9004   1.3843  -0.1240
 QV8  CAF   C  C1     0  -0.264   0.0880   5.9710  -0.7098
 QV8  CAG   C  C1     0  -0.249  -0.3505   4.9726  -1.5701
 QV8  CAH   C  C1     0  -0.248   0.8687   5.6314   0.3872
 QV8  CAI   C  CR16   0  -0.234   4.0524  -4.5362   0.4607
 QV8  CAJ   C  CR16   0  -0.231   4.8754  -3.4190   0.5479
 QV8  CAK   C  C1     0  -0.302  -0.0146   3.6466  -1.3417
 QV8  CAL   C  C1     0  -0.318   1.1921   4.3057   0.6343
 QV8  CAM   C  CR16   0  -0.269   2.6862  -4.3774   0.3064
 QV8  CAN   C  CR16   0  -0.275   4.3326  -2.1464   0.4856
 QV8  CAO   C  CR16   0  -0.344  -1.0161   0.9572  -0.1637
 QV8  CAP   C  CR16   0  -0.318  -1.2355  -1.4411  -0.1674
 QV8  NAQ   N  NH1    0  -0.799   1.1469   1.9829   0.0265
 QV8  CAR   C  C      0   0.320   0.7481   3.3030  -0.2260
 QV8  CAS   C  CR6    0  -0.187  -1.7972  -0.1655  -0.2293
 QV8  CAT   C  CR6    0   0.424   0.3868   0.8626  -0.0344
 QV8  CAU   C  CR6    0   0.323   0.6771  -2.9443   0.0707
 QV8  CAV   C  CR6    0   0.376   2.4034  -0.6026   0.2768
 QV8  CAW   C  CR66   0  -0.026   2.1352  -3.1005   0.2390
 QV8  CAX   C  CR66   0  -0.008   2.9592  -1.9780   0.3305
 QV8  CAY   C  CR66   0  -0.049   0.1263  -1.5641  -0.0095
 QV8  CAZ   C  CR66   0  -0.145   0.9664  -0.4307   0.0712
 QV8  HAF   H  H      0   0.258  -0.1710   7.0045  -0.8971
 QV8  HAG   H  H      0   0.262  -0.9444   5.2263  -2.4386
 QV8  HAH   H  H      0   0.261   1.2205   6.3998   1.0633
 QV8  HAI   H  HCR6   0   0.276   4.4778  -5.5295   0.5126
 QV8  HAJ   H  HCR6   0   0.276   5.9438  -3.5415   0.6644
 QV8  HAK   H  H      0   0.281  -0.3317   2.8837  -2.0412
 QV8  HAL   H  H      0   0.267   1.7876   4.0429   1.4999
 QV8  HAM   H  HCR6   0   0.273   2.0442  -5.2449   0.2369
 QV8  HAN   H  HCR6   0   0.273   4.9788  -1.2828   0.5562
 QV8  HAO   H  HCR6   0   0.301  -1.4854   1.9301  -0.1845
 QV8  HAP   H  HCR6   0   0.274  -1.8583  -2.3230  -0.2183
 QV8  HNAQ  H  HNH1   0   0.425   2.1132   1.8331   0.2897
 QV8  SBA   S  S      0   1.425  -3.5781  -0.0187  -0.4235

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
 QV8  CAU  OAA   double    1.214  0.020  1.214
 QV8  OAB  CAV   double    1.226  0.020  1.226
 QV8  OAC  SBA   deloc     1.471  0.020  1.471
 QV8  SBA  OAD   deloc     1.471  0.020  1.471
 QV8  SBA  OAE   deloc     1.470  0.020  1.470
 QV8  CAH  CAF   aromatic  1.389  0.020  1.389
 QV8  CAF  CAG   aromatic  1.389  0.020  1.389
 QV8  CAF  HAF   single    0.930  0.020  1.080
 QV8  CAK  CAG   aromatic  1.387  0.020  1.387
 QV8  CAG  HAG   single    0.930  0.020  1.080
 QV8  CAL  CAH   aromatic  1.387  0.020  1.387
 QV8  CAH  HAH   single    0.930  0.020  1.080
 QV8  CAJ  CAI   aromatic  1.390  0.020  1.390
 QV8  CAI  CAM   aromatic  1.384  0.020  1.384
 QV8  CAI  HAI   single    0.930  0.020  1.080
 QV8  CAN  CAJ   aromatic  1.385  0.020  1.385
 QV8  CAJ  HAJ   single    0.930  0.020  1.080
 QV8  CAR  CAK   aromatic  1.394  0.020  1.394
 QV8  CAK  HAK   single    0.930  0.020  1.080
 QV8  CAL  CAR   aromatic  1.394  0.020  1.394
 QV8  CAL  HAL   single    0.930  0.020  1.080
 QV8  CAW  CAM   aromatic  1.392  0.020  1.392
 QV8  CAM  HAM   single    0.930  0.020  1.080
 QV8  CAN  CAX   aromatic  1.392  0.020  1.392
 QV8  CAN  HAN   single    0.930  0.020  1.080
 QV8  CAT  CAO   aromatic  1.412  0.020  1.412
 QV8  CAO  CAS   aromatic  1.369  0.020  1.369
 QV8  CAO  HAO   single    0.930  0.020  1.080
 QV8  CAY  CAP   aromatic  1.376  0.020  1.376
 QV8  CAP  CAS   aromatic  1.395  0.020  1.395
 QV8  CAP  HAP   single    0.930  0.020  1.080
 QV8  NAQ  CAR   single    1.402  0.020  1.402
 QV8  NAQ  CAT   single    1.355  0.020  1.355
 QV8  NAQ  HNAQ  single    0.860  0.020  1.020
 QV8  CAS  SBA   single    1.797  0.020  1.797
 QV8  CAZ  CAT   aromatic  1.421  0.020  1.421
 QV8  CAW  CAU   single    1.476  0.020  1.476
 QV8  CAY  CAU   single    1.488  0.020  1.488
 QV8  CAV  CAX   single    1.484  0.020  1.484
 QV8  CAV  CAZ   single    1.462  0.020  1.462
 QV8  CAX  CAW   aromatic  1.396  0.020  1.396
 QV8  CAZ  CAY   aromatic  1.413  0.020  1.413

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
 QV8  HAF   CAF  CAH  120.33  3.000
 QV8  HAF   CAF  CAG  120.26  3.000
 QV8  CAH   CAF  CAG  119.41  3.000
 QV8  HAG   CAG  CAK  119.29  3.000
 QV8  HAG   CAG  CAF  120.12  3.000
 QV8  CAK   CAG  CAF  120.58  3.000
 QV8  HAH   CAH  CAL  119.45  3.000
 QV8  HAH   CAH  CAF  120.18  3.000
 QV8  CAL   CAH  CAF  120.37  3.000
 QV8  HAI   CAI  CAM  119.92  3.000
 QV8  HAI   CAI  CAJ  120.14  3.000
 QV8  CAM   CAI  CAJ  119.94  3.000
 QV8  HAJ   CAJ  CAN  119.74  3.000
 QV8  HAJ   CAJ  CAI  120.02  3.000
 QV8  CAN   CAJ  CAI  120.24  3.000
 QV8  HAK   CAK  CAR  120.24  3.000
 QV8  HAK   CAK  CAG  119.76  3.000
 QV8  CAR   CAK  CAG  119.99  3.000
 QV8  HAL   CAL  CAR  119.60  3.000
 QV8  HAL   CAL  CAH  120.17  3.000
 QV8  CAR   CAL  CAH  120.23  3.000
 QV8  HAM   CAM  CAW  119.84  3.000
 QV8  HAM   CAM  CAI  120.08  3.000
 QV8  CAW   CAM  CAI  120.08  3.000
 QV8  HAN   CAN  CAX  120.02  3.000
 QV8  HAN   CAN  CAJ  119.80  3.000
 QV8  CAX   CAN  CAJ  120.18  3.000
 QV8  HAO   CAO  CAT  119.58  3.000
 QV8  HAO   CAO  CAS  119.32  3.000
 QV8  CAT   CAO  CAS  121.08  3.000
 QV8  HAP   CAP  CAY  120.18  3.000
 QV8  HAP   CAP  CAS  120.79  3.000
 QV8  CAY   CAP  CAS  119.02  3.000
 QV8  HNAQ  NAQ  CAT  115.12  3.000
 QV8  HNAQ  NAQ  CAR  117.23  3.000
 QV8  CAT   NAQ  CAR  127.64  3.000
 QV8  NAQ   CAR  CAL  118.40  3.000
 QV8  NAQ   CAR  CAK  122.12  3.000
 QV8  CAL   CAR  CAK  119.39  3.000
 QV8  SBA   CAS  CAP  118.58  3.000
 QV8  SBA   CAS  CAO  120.23  3.000
 QV8  CAP   CAS  CAO  121.19  3.000
 QV8  CAZ   CAT  NAQ  121.35  3.000
 QV8  CAZ   CAT  CAO  118.22  3.000
 QV8  NAQ   CAT  CAO  120.40  3.000
 QV8  CAY   CAU  CAW  118.03  3.000
 QV8  CAY   CAU  OAA  120.94  3.000
 QV8  CAW   CAU  OAA  121.03  3.000
 QV8  CAZ   CAV  CAX  118.83  3.000
 QV8  CAZ   CAV  OAB  122.46  3.000
 QV8  CAX   CAV  OAB  118.71  3.000
 QV8  CAX   CAW  CAU  120.37  3.000
 QV8  CAX   CAW  CAM  120.06  3.000
 QV8  CAU   CAW  CAM  119.57  3.000
 QV8  CAW   CAX  CAV  121.45  3.000
 QV8  CAW   CAX  CAN  119.50  3.000
 QV8  CAV   CAX  CAN  119.04  3.000
 QV8  CAZ   CAY  CAU  121.38  3.000
 QV8  CAZ   CAY  CAP  121.54  3.000
 QV8  CAU   CAY  CAP  117.08  3.000
 QV8  CAY   CAZ  CAV  119.88  3.000
 QV8  CAY   CAZ  CAT  118.90  3.000
 QV8  CAV   CAZ  CAT  121.22  3.000
 QV8  CAS   SBA  OAE  105.85  3.000
 QV8  CAS   SBA  OAD  103.99  3.000
 QV8  OAE   SBA  OAD  113.78  3.000
 QV8  CAS   SBA  OAC  104.52  3.000
 QV8  OAE   SBA  OAC  113.85  3.000
 QV8  OAD   SBA  OAC  113.53  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
 QV8  CONST_01  CAR  CAL  CAH  CAF     0.00   0.0  0
 QV8  CONST_02  CAR  CAK  CAG  CAF     0.00   0.0  0
 QV8  CONST_03  CAL  CAH  CAF  CAG     0.00   0.0  0
 QV8  CONST_04  CAL  CAR  CAK  CAG     0.00   0.0  0
 QV8  CONST_05  CAK  CAG  CAF  CAH     0.00   0.0  0
 QV8  CONST_06  CAK  CAR  CAL  CAH     0.00   0.0  0
 QV8  CONST_07  CAX  CAN  CAJ  CAI     0.00   0.0  0
 QV8  CONST_08  CAX  CAW  CAM  CAI     0.00   0.0  0
 QV8  CONST_09  CAW  CAM  CAI  CAJ     0.00   0.0  0
 QV8  CONST_10  CAW  CAX  CAN  CAJ     0.00   0.0  0
 QV8  CONST_11  CAN  CAJ  CAI  CAM     0.00   0.0  0
 QV8  CONST_12  CAN  CAX  CAW  CAM     0.00   0.0  0
 QV8  CONST_13  CAY  CAZ  CAT  CAO     0.00   0.0  0
 QV8  CONST_14  CAY  CAP  CAS  CAO     0.00   0.0  0
 QV8  CONST_15  CAT  CAZ  CAY  CAP     0.00   0.0  0
 QV8  CONST_16  CAT  CAO  CAS  CAP     0.00   0.0  0
 QV8  CONST_17  CAZ  CAT  CAO  CAS     0.00   0.0  0
 QV8  CONST_18  CAZ  CAY  CAP  CAS     0.00   0.0  0
 QV8  CONST_19  NAQ  CAR  CAK  CAG   180.00   0.0  0
 QV8  CONST_20  NAQ  CAR  CAL  CAH   180.00   0.0  0
 QV8  CONST_21  CAS  CAO  CAT  NAQ   180.00   0.0  0
 QV8  CONST_22  CAV  CAZ  CAT  NAQ     0.00   0.0  0
 QV8  CONST_23  CAY  CAZ  CAT  NAQ   180.00   0.0  0
 QV8  CONST_24  SBA  CAS  CAO  CAT   180.00   0.0  0
 QV8  CONST_25  SBA  CAS  CAP  CAY   180.00   0.0  0
 QV8  CONST_26  HAL  CAL  CAH  CAF   180.00   0.0  0
 QV8  CONST_27  HAK  CAK  CAG  CAF   180.00   0.0  0
 QV8  CONST_28  HAH  CAH  CAF  CAG   180.00   0.0  0
 QV8  CONST_29  HAG  CAG  CAF  CAH   180.00   0.0  0
 QV8  CONST_30  HAN  CAN  CAJ  CAI   180.00   0.0  0
 QV8  CONST_31  HAM  CAM  CAI  CAJ   180.00   0.0  0
 QV8  CONST_32  HAF  CAF  CAG  CAK   180.00   0.0  0
 QV8  CONST_33  HAJ  CAJ  CAI  CAM   180.00   0.0  0
 QV8  CONST_34  HAI  CAI  CAJ  CAN   180.00   0.0  0
 QV8  CONST_35  HAP  CAP  CAS  CAO   180.00   0.0  0
 QV8  CONST_36  HAO  CAO  CAS  CAP   180.00   0.0  0
 QV8  Var_01    CAT  NAQ  CAR  CAK   -46.25  30.0  2
 QV8  Var_02    CAR  NAQ  CAT  CAO   -10.63  30.0  2
 QV8  Var_03    CAO  CAS  SBA  OAC  -135.05  30.0  2

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
 QV8  plan-1  CAF  0.020
 QV8  plan-1  CAG  0.020
 QV8  plan-1  CAH  0.020
 QV8  plan-1  CAK  0.020
 QV8  plan-1  CAL  0.020
 QV8  plan-1  NAQ  0.020
 QV8  plan-1  CAR  0.020
 QV8  plan-1  HAF  0.020
 QV8  plan-1  HAG  0.020
 QV8  plan-1  HAH  0.020
 QV8  plan-1  HAK  0.020
 QV8  plan-1  HAL  0.020
 QV8  plan-2  OAA  0.020
 QV8  plan-2  OAB  0.020
 QV8  plan-2  CAI  0.020
 QV8  plan-2  CAJ  0.020
 QV8  plan-2  CAM  0.020
 QV8  plan-2  CAN  0.020
 QV8  plan-2  CAO  0.020
 QV8  plan-2  CAP  0.020
 QV8  plan-2  NAQ  0.020
 QV8  plan-2  CAS  0.020
 QV8  plan-2  CAT  0.020
 QV8  plan-2  CAU  0.020
 QV8  plan-2  CAV  0.020
 QV8  plan-2  CAW  0.020
 QV8  plan-2  CAX  0.020
 QV8  plan-2  CAY  0.020
 QV8  plan-2  CAZ  0.020
 QV8  plan-2  HAI  0.020
 QV8  plan-2  HAJ  0.020
 QV8  plan-2  HAM  0.020
 QV8  plan-2  HAN  0.020
 QV8  plan-2  HAO  0.020
 QV8  plan-2  HAP  0.020
 QV8  plan-2  SBA  0.020

