# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 02:56:39 2020
#   Inital geometry file: a 129 line input string
#   Ligand name: 1,8-dihydroxy-2-[(4R)-4-hydroxy-4-methyl-3-oxohexanoyl]-3-methylanthracene-9,10-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@@](C)(O)C(=O)CC(=O)c1c(C)cc2C(=O)c3cccc(O)c3C(=O)c2c1O
#
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
 96F  96F  1,8-dihydroxy-2-[(4R)-4-hydroxy-4-methyl-3-oxohexanoyl]-3-methylanthracene-9,10-dione  ligand  49  29  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_96F
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
 96F  CBA  C  CH3   0  -0.674   8.0493   0.4003   0.9943
 96F  CAZ  C  CH2   0  -0.451   6.8946   0.3269   0.0046
 96F  CAX  C  CT    0   0.127   5.5102   0.2410   0.6603
 96F  CAY  C  CH3   0  -0.682   5.3714  -0.9806   1.5693
 96F  OBB  O  OH1   0  -0.661   5.2495   1.3703   1.4624
 96F  CAW  C  C     0   0.402   4.4274   0.0823  -0.4204
 96F  OBC  O  O     0  -0.377   4.6201  -0.5746  -1.4121
 96F  CAV  C  CH2   0  -0.704   3.0901   0.7394  -0.1260
 96F  CAT  C  C     0   0.388   2.0100   0.4288  -1.1300
 96F  OAU  O  O     0  -0.351   2.1520   0.6313  -2.3094
 96F  CAM  C  CR6   0  -0.189   0.7111  -0.0969  -0.5933
 96F  CAL  C  CR6   0   0.133   0.6117  -1.3796  -0.0692
 96F  CAS  C  CH3   0  -0.763   1.8031  -2.2853   0.0193
 96F  CAK  C  CR16  0  -0.365  -0.6303  -1.8325   0.3777
 96F  CAH  C  CR66  0  -0.009  -1.7448  -1.0209   0.3104
 96F  CAG  C  CR6   0   0.320  -3.0432  -1.5411   0.7958
 96F  OAO  O  O     0  -0.369  -3.1309  -2.6554   1.2673
 96F  CAA  C  CR66  0  -0.034  -4.2352  -0.6620   0.6863
 96F  CAF  C  CR16  0  -0.302  -5.4461  -1.1697   1.1217
 96F  CAE  C  CR16  0  -0.216  -6.5894  -0.3864   1.0311
 96F  CAD  C  CR16  0  -0.374  -6.5215   0.8879   0.5134
 96F  CAC  C  CR6   0   0.380  -5.3053   1.4197   0.0719
 96F  OAR  O  OH1   0  -0.587  -5.2557   2.6541  -0.4256
 96F  CAB  C  CR66  0  -0.128  -4.1362   0.6398   0.1550
 96F  CAJ  C  CR6   0   0.434  -2.8346   1.1516  -0.2982
 96F  OAP  O  O     0  -0.448  -2.7100   2.2871  -0.7541
 96F  CAI  C  CR66  0  -0.206  -1.6605   0.2757  -0.2094
 96F  CAN  C  CR6   0   0.405  -0.4123   0.7384  -0.6659
 96F  OAQ  O  OH1   0  -0.610  -0.2368   1.9569  -1.1555
 96F  HBB  H  HCH3  0   0.237   8.9899   0.5282   0.4587
 96F  HBC  H  HCH3  0   0.224   7.9460   1.2398   1.6812
 96F  HBA  H  HCH3  0   0.229   8.1380  -0.5107   1.5864
 96F  HA2  H  HCH2  0   0.240   6.9158   1.2113  -0.6420
 96F  HA1  H  HCH2  0   0.241   7.0325  -0.5304  -0.6548
 96F  HAY  H  HCH3  0   0.261   6.0685  -0.9150   2.4045
 96F  HAZ  H  HCH3  0   0.244   4.3668  -1.0518   1.9909
 96F  HA0  H  HCH3  0   0.246   5.5780  -1.9001   1.0233
 96F  HBE  H  HOH1  0   0.454   5.4912   2.1655   0.9742
 96F  H1   H  HCH2  0   0.305   2.7760   0.5083   0.8944
 96F  HAV  H  HCH2  0   0.336   3.2361   1.8262  -0.1381
 96F  HAS  H  HCH3  0   0.262   2.4137  -2.0427   0.8920
 96F  HAT  H  HCH3  0   0.277   1.4909  -3.3218   0.1296
 96F  HAU  H  HCH3  0   0.261   2.4408  -2.2239  -0.8616
 96F  HAK  H  HCR6  0   0.267  -0.7159  -2.8352   0.7744
 96F  HAF  H  HCR6  0   0.273  -5.5027  -2.1691   1.5281
 96F  HAE  H  HCR6  0   0.284  -7.5411  -0.7761   1.3653
 96F  HAD  H  HCR6  0   0.293  -7.4196   1.4908   0.4444
 96F  HAR  H  HOH1  0   0.485  -6.1390   3.0435  -0.4301
 96F  HAQ  H  HOH1  0   0.489  -1.1152   2.4098  -1.1358

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
 96F  CBA  CAZ  single    1.523  0.020  1.523
 96F  CAZ  CAX  single    1.534  0.020  1.534
 96F  OAR  CAC  single    1.332  0.020  1.332
 96F  OAP  CAJ  double    1.230  0.020  1.230
 96F  CAC  CAD  aromatic  1.399  0.020  1.399
 96F  CAC  CAB  aromatic  1.408  0.020  1.408
 96F  CAD  CAE  aromatic  1.377  0.020  1.377
 96F  CAX  OBB  single    1.409  0.020  1.409
 96F  CAX  CAW  single    1.538  0.020  1.538
 96F  CAX  CAY  single    1.529  0.020  1.529
 96F  OBC  CAW  double    1.205  0.020  1.205
 96F  CAW  CAV  single    1.519  0.020  1.519
 96F  CAJ  CAB  single    1.470  0.020  1.470
 96F  CAJ  CAI  single    1.468  0.020  1.468
 96F  CAB  CAA  aromatic  1.409  0.020  1.409
 96F  CAE  CAF  aromatic  1.389  0.020  1.389
 96F  OAQ  CAN  single    1.325  0.020  1.325
 96F  CAV  CAT  single    1.507  0.020  1.507
 96F  CAN  CAI  aromatic  1.407  0.020  1.407
 96F  CAN  CAM  aromatic  1.402  0.020  1.402
 96F  CAI  CAH  aromatic  1.399  0.020  1.399
 96F  CAA  CAF  aromatic  1.383  0.020  1.383
 96F  CAA  CAG  single    1.485  0.020  1.485
 96F  OAU  CAT  double    1.205  0.020  1.205
 96F  CAT  CAM  single    1.501  0.020  1.501
 96F  CAM  CAL  aromatic  1.389  0.020  1.389
 96F  CAH  CAG  single    1.481  0.020  1.481
 96F  CAH  CAK  aromatic  1.380  0.020  1.380
 96F  CAG  OAO  double    1.213  0.020  1.213
 96F  CAL  CAK  aromatic  1.396  0.020  1.396
 96F  CAL  CAS  single    1.499  0.020  1.499
 96F  CBA  HBB  single    0.970  0.020  1.090
 96F  CBA  HBC  single    0.970  0.020  1.090
 96F  CBA  HBA  single    0.970  0.020  1.090
 96F  CAZ  HA2  single    0.970  0.020  1.090
 96F  CAZ  HA1  single    0.970  0.020  1.090
 96F  CAY  HAY  single    0.970  0.020  1.090
 96F  CAY  HAZ  single    0.970  0.020  1.090
 96F  CAY  HA0  single    0.970  0.020  1.090
 96F  OBB  HBE  single    0.850  0.020  0.980
 96F  CAV  H1   single    0.970  0.020  1.090
 96F  CAV  HAV  single    0.970  0.020  1.090
 96F  CAS  HAS  single    0.970  0.020  1.090
 96F  CAS  HAT  single    0.970  0.020  1.090
 96F  CAS  HAU  single    0.970  0.020  1.090
 96F  CAK  HAK  single    0.930  0.020  1.080
 96F  CAF  HAF  single    0.930  0.020  1.080
 96F  CAE  HAE  single    0.930  0.020  1.080
 96F  CAD  HAD  single    0.930  0.020  1.080
 96F  OAR  HAR  single    0.850  0.020  0.980
 96F  OAQ  HAQ  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
 96F  HBA  CBA  HBC  108.00  3.000
 96F  HBA  CBA  HBB  107.14  3.000
 96F  HBC  CBA  HBB  107.52  3.000
 96F  HBA  CBA  CAZ  112.00  3.000
 96F  HBC  CBA  CAZ  112.03  3.000
 96F  HBB  CBA  CAZ  109.92  3.000
 96F  HA1  CAZ  HA2  105.98  3.000
 96F  HA1  CAZ  CAX  109.18  3.000
 96F  HA2  CAZ  CAX  108.35  3.000
 96F  HA1  CAZ  CBA  109.58  3.000
 96F  HA2  CAZ  CBA  109.27  3.000
 96F  CAX  CAZ  CBA  114.15  3.000
 96F  CAW  CAX  OBB  110.63  3.000
 96F  CAW  CAX  CAY  105.75  3.000
 96F  OBB  CAX  CAY  106.56  3.000
 96F  CAY  CAX  CAZ  112.38  3.000
 96F  CAW  CAX  CAZ  109.92  3.000
 96F  OBB  CAX  CAZ  111.42  3.000
 96F  HA0  CAY  HAZ  108.25  3.000
 96F  HA0  CAY  HAY  108.28  3.000
 96F  HAZ  CAY  HAY  107.25  3.000
 96F  HA0  CAY  CAX  111.06  3.000
 96F  HAZ  CAY  CAX  111.42  3.000
 96F  HAY  CAY  CAX  110.45  3.000
 96F  HBE  OBB  CAX  109.05  3.000
 96F  CAV  CAW  OBC  122.42  3.000
 96F  CAV  CAW  CAX  116.04  3.000
 96F  OBC  CAW  CAX  121.46  3.000
 96F  HAV  CAV  H1   104.97  3.000
 96F  HAV  CAV  CAT  107.00  3.000
 96F  H1   CAV  CAT  111.88  3.000
 96F  HAV  CAV  CAW  108.02  3.000
 96F  H1   CAV  CAW  110.04  3.000
 96F  CAT  CAV  CAW  114.37  3.000
 96F  CAM  CAT  OAU  120.73  3.000
 96F  CAM  CAT  CAV  117.02  3.000
 96F  OAU  CAT  CAV  122.21  3.000
 96F  CAN  CAM  CAL  120.83  3.000
 96F  CAL  CAM  CAT  121.36  3.000
 96F  CAN  CAM  CAT  117.80  3.000
 96F  CAK  CAL  CAS  119.49  3.000
 96F  CAS  CAL  CAM  121.55  3.000
 96F  CAK  CAL  CAM  118.96  3.000
 96F  HAU  CAS  HAT  107.68  3.000
 96F  HAU  CAS  HAS  107.84  3.000
 96F  HAT  CAS  HAS  106.91  3.000
 96F  HAU  CAS  CAL  112.55  3.000
 96F  HAT  CAS  CAL  110.70  3.000
 96F  HAS  CAS  CAL  110.92  3.000
 96F  HAK  CAK  CAH  119.93  3.000
 96F  HAK  CAK  CAL  119.26  3.000
 96F  CAH  CAK  CAL  120.81  3.000
 96F  CAI  CAH  CAG  120.01  3.000
 96F  CAG  CAH  CAK  119.04  3.000
 96F  CAI  CAH  CAK  120.95  3.000
 96F  CAA  CAG  OAO  120.95  3.000
 96F  OAO  CAG  CAH  120.90  3.000
 96F  CAA  CAG  CAH  118.14  3.000
 96F  CAB  CAA  CAF  121.27  3.000
 96F  CAF  CAA  CAG  117.52  3.000
 96F  CAB  CAA  CAG  121.20  3.000
 96F  HAF  CAF  CAE  120.21  3.000
 96F  HAF  CAF  CAA  120.25  3.000
 96F  CAE  CAF  CAA  119.54  3.000
 96F  HAE  CAE  CAD  119.54  3.000
 96F  HAE  CAE  CAF  120.08  3.000
 96F  CAD  CAE  CAF  120.39  3.000
 96F  HAD  CAD  CAC  119.26  3.000
 96F  HAD  CAD  CAE  119.86  3.000
 96F  CAC  CAD  CAE  120.88  3.000
 96F  CAB  CAC  OAR  120.31  3.000
 96F  CAB  CAC  CAD  119.52  3.000
 96F  OAR  CAC  CAD  120.17  3.000
 96F  HAR  OAR  CAC  109.97  3.000
 96F  CAJ  CAB  CAC  121.61  3.000
 96F  CAJ  CAB  CAA  120.00  3.000
 96F  CAC  CAB  CAA  118.39  3.000
 96F  CAI  CAJ  OAP  119.50  3.000
 96F  CAI  CAJ  CAB  118.81  3.000
 96F  OAP  CAJ  CAB  121.69  3.000
 96F  CAN  CAI  CAJ  119.59  3.000
 96F  CAN  CAI  CAH  118.59  3.000
 96F  CAJ  CAI  CAH  121.82  3.000
 96F  OAQ  CAN  CAI  122.66  3.000
 96F  CAI  CAN  CAM  119.87  3.000
 96F  OAQ  CAN  CAM  117.46  3.000
 96F  HAQ  OAQ  CAN  107.24  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
 96F  CONST_01  CAH  CAI  CAN  CAM     0.00   0.0  0
 96F  CONST_02  CAH  CAK  CAL  CAM     0.00   0.0  0
 96F  CONST_03  CAI  CAN  CAM  CAL     0.00   0.0  0
 96F  CONST_04  CAI  CAH  CAK  CAL     0.00   0.0  0
 96F  CONST_05  CAN  CAI  CAH  CAK     0.00   0.0  0
 96F  CONST_06  CAN  CAM  CAL  CAK     0.00   0.0  0
 96F  CONST_07  CAD  CAC  CAB  CAA     0.00   0.0  0
 96F  CONST_08  CAD  CAE  CAF  CAA     0.00   0.0  0
 96F  CONST_09  CAC  CAD  CAE  CAF     0.00   0.0  0
 96F  CONST_10  CAC  CAB  CAA  CAF     0.00   0.0  0
 96F  CONST_11  CAB  CAC  CAD  CAE     0.00   0.0  0
 96F  CONST_12  CAB  CAA  CAF  CAE     0.00   0.0  0
 96F  CONST_13  CAI  CAN  CAM  CAT   180.00   0.0  0
 96F  CONST_14  CAK  CAL  CAM  CAT   180.00   0.0  0
 96F  CONST_15  OAQ  CAN  CAM  CAL   180.00   0.0  0
 96F  CONST_16  CAN  CAM  CAL  CAS   180.00   0.0  0
 96F  CONST_17  CAH  CAK  CAL  CAS   180.00   0.0  0
 96F  CONST_18  OAQ  CAN  CAI  CAH   180.00   0.0  0
 96F  CONST_19  OAR  CAC  CAB  CAA   180.00   0.0  0
 96F  CONST_20  OAR  CAC  CAD  CAE   180.00   0.0  0
 96F  CONST_21  CAJ  CAB  CAC  OAR     0.00   0.0  0
 96F  CONST_22  OAQ  CAN  CAI  CAJ     0.00   0.0  0
 96F  CONST_23  HAK  CAK  CAL  CAM   180.00   0.0  0
 96F  CONST_24  HAF  CAF  CAA  CAG     0.00   0.0  0
 96F  CONST_25  HAE  CAE  CAF  CAA   180.00   0.0  0
 96F  CONST_26  HAD  CAD  CAE  CAF   180.00   0.0  0
 96F  Var_01    CAN  CAM  CAT  CAV   110.36  30.0  2
 96F  Var_02    HAS  CAS  CAL  CAM    80.56  30.0  2
 96F  Var_03    CAM  CAT  CAV  CAW   127.36  30.0  3
 96F  Var_04    CAT  CAV  CAW  CAX  -173.28  30.0  3
 96F  Var_05    HBB  CBA  CAZ  CAX  -176.11  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 96F  chir_01  CAX  OBB  CAW  CAY  positiv

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
 96F  plan-1  CAT  0.020
 96F  plan-1  CAM  0.020
 96F  plan-1  CAL  0.020
 96F  plan-1  CAS  0.020
 96F  plan-1  CAK  0.020
 96F  plan-1  CAH  0.020
 96F  plan-1  CAG  0.020
 96F  plan-1  OAO  0.020
 96F  plan-1  CAA  0.020
 96F  plan-1  CAF  0.020
 96F  plan-1  CAE  0.020
 96F  plan-1  CAD  0.020
 96F  plan-1  CAC  0.020
 96F  plan-1  OAR  0.020
 96F  plan-1  CAB  0.020
 96F  plan-1  CAJ  0.020
 96F  plan-1  OAP  0.020
 96F  plan-1  CAI  0.020
 96F  plan-1  CAN  0.020
 96F  plan-1  OAQ  0.020
 96F  plan-1  HAK  0.020
 96F  plan-1  HAF  0.020
 96F  plan-1  HAE  0.020
 96F  plan-1  HAD  0.020
 96F  plan-2  CAX  0.020
 96F  plan-2  CAW  0.020
 96F  plan-2  OBC  0.020
 96F  plan-2  CAV  0.020
 96F  plan-3  CAV  0.020
 96F  plan-3  CAT  0.020
 96F  plan-3  OAU  0.020
 96F  plan-3  CAM  0.020

