# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 02:15:39 2020
#   Inital geometry file: a 84 line input string
#   Ligand name: (2~{R})-2-(3-hydroxyphenyl)-6-oxidanyl-2,3-dihydrochromen-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cccc(c1)[C@H]2CC(=O)c3cc(O)ccc3O2
#
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
 6QT  6QT  (2~{R})-2-(3-hydroxyphenyl)-6-oxidanyl-2,3-dihydrochromen-4-one  ligand  31  19  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6QT
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
 6QT  CAI  C  C     0  -0.577   0.2064   1.4001  -0.7425
 6QT  CAH  C  CR6   0   0.402  -1.2569   1.7162  -0.5759
 6QT  OAS  O  O     0  -0.386  -1.7128   2.8178  -0.7990
 6QT  CAE  C  CR66  0  -0.117  -2.0987   0.5736  -0.1784
 6QT  CAD  C  CR16  0  -0.351  -3.4854   0.7193  -0.0857
 6QT  CAC  C  CR6   0   0.370  -4.2881  -0.3643   0.2162
 6QT  OAQ  O  OH1   0  -0.618  -5.6227  -0.1754   0.2893
 6QT  CAB  C  CR16  0  -0.330  -3.6920  -1.6118   0.4280
 6QT  CAA  C  CR16  0  -0.320  -2.3218  -1.7650   0.3504
 6QT  CAF  C  CR66  0   0.380  -1.5116  -0.6741   0.0490
 6QT  OAG  O  O     0  -0.475  -0.1801  -0.8808  -0.0196
 6QT  CAJ  C  CR16  0  -0.040   0.6403   0.2683   0.1762
 6QT  CAM  C  CR6   0   0.144   2.0670  -0.1381  -0.0638
 6QT  CAN  C  CR16  0  -0.421   3.0243   0.1343   0.9039
 6QT  CAO  C  CR6   0   0.398   4.3614  -0.1916   0.6851
 6QT  OAR  O  OH1   0  -0.621   5.3234   0.0605   1.5940
 6QT  CAP  C  CR16  0  -0.333   4.7343  -0.8049  -0.5076
 6QT  CAK  C  CR16  0  -0.221   3.7702  -1.0791  -1.4657
 6QT  CAL  C  CR16  0  -0.297   2.4390  -0.7490  -1.2576
 6QT  H1   H  H     0   0.277   0.3714   1.1243  -1.7909
 6QT  H2   H  H     0   0.281   0.8054   2.2900  -0.5461
 6QT  H3   H  HCR6  0   0.261  -3.9308   1.6901  -0.2652
 6QT  H4   H  HOH1  0   0.448  -6.0677  -0.9977   0.5205
 6QT  H5   H  HCR6  0   0.248  -4.3046  -2.4743   0.6653
 6QT  H6   H  HCR6  0   0.258  -1.8747  -2.7344   0.5290
 6QT  H7   H  HCR6  0   0.246   0.5263   0.5985   1.2171
 6QT  H8   H  HCR6  0   0.234   2.7262   0.6032   1.8360
 6QT  H9   H  HOH1  0   0.450   4.9508   0.4960   2.3690
 6QT  H10  H  HCR6  0   0.246   5.7718  -1.0614  -0.6813
 6QT  H11  H  HCR6  0   0.235   4.0671  -1.5564  -2.3907
 6QT  H12  H  HCR6  0   0.231   1.7029  -0.9635  -2.0217

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
 6QT  OAS  CAH  double    1.213  0.020  1.213
 6QT  CAH  CAI  single    1.506  0.020  1.506
 6QT  CAH  CAE  single    1.474  0.020  1.474
 6QT  CAI  CAJ  single    1.521  0.020  1.521
 6QT  CAD  CAE  aromatic  1.397  0.020  1.397
 6QT  CAD  CAC  aromatic  1.382  0.020  1.382
 6QT  CAE  CAF  aromatic  1.398  0.020  1.398
 6QT  OAG  CAF  single    1.349  0.020  1.349
 6QT  OAG  CAJ  single    1.425  0.020  1.425
 6QT  OAQ  CAC  single    1.350  0.020  1.350
 6QT  CAC  CAB  aromatic  1.399  0.020  1.399
 6QT  CAF  CAA  aromatic  1.392  0.020  1.392
 6QT  OAR  CAO  single    1.347  0.020  1.347
 6QT  CAB  CAA  aromatic  1.381  0.020  1.381
 6QT  CAN  CAO  aromatic  1.394  0.020  1.394
 6QT  CAN  CAM  aromatic  1.388  0.020  1.388
 6QT  CAJ  CAM  single    1.503  0.020  1.503
 6QT  CAO  CAP  aromatic  1.392  0.020  1.392
 6QT  CAM  CAL  aromatic  1.392  0.020  1.392
 6QT  CAP  CAK  aromatic  1.387  0.020  1.387
 6QT  CAL  CAK  aromatic  1.387  0.020  1.387
 6QT  CAI  H1   single    0.970  0.020  1.090
 6QT  CAI  H2   single    0.970  0.020  1.090
 6QT  CAD  H3   single    0.930  0.020  1.080
 6QT  OAQ  H4   single    0.850  0.020  0.980
 6QT  CAB  H5   single    0.930  0.020  1.080
 6QT  CAA  H6   single    0.930  0.020  1.080
 6QT  CAJ  H7   single    0.970  0.020  1.090
 6QT  CAN  H8   single    0.930  0.020  1.080
 6QT  OAR  H9   single    0.850  0.020  0.980
 6QT  CAP  H10  single    0.930  0.020  1.080
 6QT  CAK  H11  single    0.930  0.020  1.080
 6QT  CAL  H12  single    0.930  0.020  1.080

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
 6QT  H2   CAI  H1   107.15  3.000
 6QT  H2   CAI  CAJ  109.98  3.000
 6QT  H1   CAI  CAJ  110.33  3.000
 6QT  H2   CAI  CAH  110.02  3.000
 6QT  H1   CAI  CAH  107.74  3.000
 6QT  CAJ  CAI  CAH  111.50  3.000
 6QT  CAE  CAH  OAS  122.62  3.000
 6QT  CAE  CAH  CAI  114.96  3.000
 6QT  OAS  CAH  CAI  122.37  3.000
 6QT  CAF  CAE  CAD  119.95  3.000
 6QT  CAF  CAE  CAH  119.74  3.000
 6QT  CAD  CAE  CAH  120.25  3.000
 6QT  H3   CAD  CAC  120.01  3.000
 6QT  H3   CAD  CAE  119.38  3.000
 6QT  CAC  CAD  CAE  120.61  3.000
 6QT  CAB  CAC  OAQ  122.54  3.000
 6QT  CAB  CAC  CAD  119.01  3.000
 6QT  OAQ  CAC  CAD  118.45  3.000
 6QT  H4   OAQ  CAC  110.50  3.000
 6QT  H5   CAB  CAA  118.99  3.000
 6QT  H5   CAB  CAC  120.13  3.000
 6QT  CAA  CAB  CAC  120.88  3.000
 6QT  H6   CAA  CAF  119.82  3.000
 6QT  H6   CAA  CAB  120.00  3.000
 6QT  CAF  CAA  CAB  120.18  3.000
 6QT  OAG  CAF  CAA  117.73  3.000
 6QT  CAA  CAF  CAE  119.36  3.000
 6QT  OAG  CAF  CAE  122.90  3.000
 6QT  CAJ  OAG  CAF  115.94  3.000
 6QT  H7   CAJ  CAM  109.35  3.000
 6QT  H7   CAJ  OAG  108.24  3.000
 6QT  CAM  CAJ  OAG  107.84  3.000
 6QT  H7   CAJ  CAI  108.62  3.000
 6QT  CAM  CAJ  CAI  112.06  3.000
 6QT  OAG  CAJ  CAI  110.65  3.000
 6QT  CAL  CAM  CAN  119.99  3.000
 6QT  CAL  CAM  CAJ  120.63  3.000
 6QT  CAN  CAM  CAJ  119.36  3.000
 6QT  H8   CAN  CAO  119.97  3.000
 6QT  H8   CAN  CAM  119.62  3.000
 6QT  CAO  CAN  CAM  120.42  3.000
 6QT  CAP  CAO  OAR  117.98  3.000
 6QT  CAP  CAO  CAN  119.64  3.000
 6QT  OAR  CAO  CAN  122.37  3.000
 6QT  H9   OAR  CAO  110.55  3.000
 6QT  H10  CAP  CAK  120.57  3.000
 6QT  H10  CAP  CAO  119.90  3.000
 6QT  CAK  CAP  CAO  119.54  3.000
 6QT  H11  CAK  CAL  119.76  3.000
 6QT  H11  CAK  CAP  119.15  3.000
 6QT  CAL  CAK  CAP  121.09  3.000
 6QT  H12  CAL  CAK  119.97  3.000
 6QT  H12  CAL  CAM  120.71  3.000
 6QT  CAK  CAL  CAM  119.32  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
 6QT  CONST_01  CAB  CAC  CAD  CAE     0.00   0.0  0
 6QT  CONST_02  CAB  CAA  CAF  CAE     0.00   0.0  0
 6QT  CONST_03  CAA  CAF  CAE  CAD     0.00   0.0  0
 6QT  CONST_04  CAA  CAB  CAC  CAD     0.00   0.0  0
 6QT  CONST_05  CAF  CAE  CAD  CAC     0.00   0.0  0
 6QT  CONST_06  CAF  CAA  CAB  CAC     0.00   0.0  0
 6QT  CONST_07  CAP  CAO  CAN  CAM     0.00   0.0  0
 6QT  CONST_08  CAP  CAK  CAL  CAM     0.00   0.0  0
 6QT  CONST_09  CAK  CAP  CAO  CAN     0.00   0.0  0
 6QT  CONST_10  CAK  CAL  CAM  CAN     0.00   0.0  0
 6QT  CONST_11  CAL  CAM  CAN  CAO     0.00   0.0  0
 6QT  CONST_12  CAL  CAK  CAP  CAO     0.00   0.0  0
 6QT  CONST_13  CAO  CAN  CAM  CAJ   180.00   0.0  0
 6QT  CONST_14  CAK  CAL  CAM  CAJ   180.00   0.0  0
 6QT  CONST_15  OAQ  CAC  CAD  CAE   180.00   0.0  0
 6QT  CONST_16  CAA  CAB  CAC  OAQ   180.00   0.0  0
 6QT  CONST_17  OAR  CAO  CAN  CAM   180.00   0.0  0
 6QT  CONST_18  CAK  CAP  CAO  OAR   180.00   0.0  0
 6QT  CONST_19  H3   CAD  CAE  CAH     0.00   0.0  0
 6QT  CONST_20  H6   CAA  CAF  CAE   180.00   0.0  0
 6QT  CONST_21  H5   CAB  CAC  CAD   180.00   0.0  0
 6QT  CONST_22  H8   CAN  CAM  CAJ     0.00   0.0  0
 6QT  CONST_23  H12  CAL  CAM  CAJ     0.00   0.0  0
 6QT  CONST_24  H11  CAK  CAL  CAM   180.00   0.0  0
 6QT  CONST_25  H10  CAP  CAO  CAN   180.00   0.0  0
 6QT  Var_01    CAD  CAE  CAH  CAI  -175.41  30.0  1
 6QT  Var_02    CAJ  CAI  CAH  CAE   -29.86  30.0  1

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
 6QT  chir_01  CAJ  CAI  OAG  CAM  negativ

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
 6QT  plan-1  CAJ  0.020
 6QT  plan-1  CAM  0.020
 6QT  plan-1  CAN  0.020
 6QT  plan-1  CAO  0.020
 6QT  plan-1  OAR  0.020
 6QT  plan-1  CAP  0.020
 6QT  plan-1  CAK  0.020
 6QT  plan-1  CAL  0.020
 6QT  plan-1  H8   0.020
 6QT  plan-1  H10  0.020
 6QT  plan-1  H11  0.020
 6QT  plan-1  H12  0.020
 6QT  plan-2  CAH  0.020
 6QT  plan-2  CAE  0.020
 6QT  plan-2  CAD  0.020
 6QT  plan-2  CAC  0.020
 6QT  plan-2  OAQ  0.020
 6QT  plan-2  CAB  0.020
 6QT  plan-2  CAA  0.020
 6QT  plan-2  CAF  0.020
 6QT  plan-2  OAG  0.020
 6QT  plan-2  H3   0.020
 6QT  plan-2  H5   0.020
 6QT  plan-2  H6   0.020
 6QT  plan-3  CAI  0.020
 6QT  plan-3  CAH  0.020
 6QT  plan-3  OAS  0.020
 6QT  plan-3  CAE  0.020

