# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 18:11:14 2020
#   Inital geometry file: a 86 line input string
#   Ligand name: 3-(3,4-dihydroxyphenyl)-7-hydroxy-chromen-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc2C(=O)C(=COc2c1)c3ccc(O)c(O)c3
#
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
 47X  47X  3-(3,4-dihydroxyphenyl)-7-hydroxy-chromen-4-one  ligand  30  20  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_47X
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
 47X  CAA   C  CR16  0  -0.330   4.4346   1.2207   0.5139
 47X  CAB   C  CR6   0   0.382   4.8283  -0.0840   0.1665
 47X  CAC   C  CR16  0  -0.473   3.8763  -1.0408  -0.1458
 47X  CAD   C  CR16  0  -0.279   3.1027   1.5446   0.5439
 47X  CAE   C  CR66  0  -0.143   2.1139   0.6000   0.2319
 47X  CAF   C  CR66  0   0.390   2.5344  -0.6829  -0.1081
 47X  OAG   O  O     0  -0.428   1.6426  -1.6458  -0.4227
 47X  CAH   C  CR16  0   0.039   0.3374  -1.3659  -0.4082
 47X  CAI   C  CR6   0  -0.226  -0.1980  -0.1722  -0.0884
 47X  CAJ   C  CR6   0   0.426   0.6917   0.9334   0.2689
 47X  CAK   C  CR6   0   0.083  -1.6628  -0.0055  -0.0689
 47X  CAL   C  CR16  0  -0.395  -2.4594  -0.9339   0.6032
 47X  CAM   C  CR6   0   0.310  -3.8404  -0.8241   0.6113
 47X  CAN   C  CR6   0   0.247  -4.4494   0.2446  -0.0578
 47X  CAO   C  CR16  0  -0.362  -3.6618   1.1725  -0.7209
 47X  CAP   C  CR16  0  -0.306  -2.2791   1.0541  -0.7274
 47X  OAQ   O  OH1   0  -0.642  -5.7989   0.2944  -0.0017
 47X  OAR   O  OH1   0  -0.635  -4.5635  -1.7492   1.2776
 47X  OAS   O  OH1   0  -0.615   6.1400  -0.3410   0.1542
 47X  OAT   O  O     0  -0.428   0.2858   2.0431   0.5842
 47X  HAA   H  HCR6  0   0.278   5.1890   1.9586   0.7544
 47X  HAC   H  HCR6  0   0.299   4.1594  -2.0503  -0.4194
 47X  HAD   H  HCR6  0   0.273   2.8008   2.5478   0.8128
 47X  HAH   H  HCR6  0   0.307  -0.2545  -2.2257  -0.6943
 47X  HAL   H  HCR6  0   0.262  -2.0025  -1.7539   1.1448
 47X  HAO   H  HCR6  0   0.275  -4.1330   1.9989  -1.2409
 47X  HAP   H  HCR6  0   0.251  -1.6923   1.7851  -1.2650
 47X  HOAQ  H  HOH1  0   0.483  -6.1352   1.0730  -0.4588
 47X  HOAR  H  HOH1  0   0.473  -5.5045  -1.5460   1.2238
 47X  HOAS  H  HOH1  0   0.483   6.3130  -1.2566  -0.0953

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
 47X  CAD  CAA   aromatic  1.371  0.020  1.371
 47X  CAA  CAB   aromatic  1.406  0.020  1.406
 47X  CAA  HAA   single    0.930  0.020  1.080
 47X  CAC  CAB   aromatic  1.385  0.020  1.385
 47X  CAB  OAS   single    1.337  0.020  1.337
 47X  CAF  CAC   aromatic  1.389  0.020  1.389
 47X  CAC  HAC   single    0.930  0.020  1.080
 47X  CAE  CAD   aromatic  1.403  0.020  1.403
 47X  CAD  HAD   single    0.930  0.020  1.080
 47X  CAJ  CAE   single    1.461  0.020  1.461
 47X  CAE  CAF   aromatic  1.392  0.020  1.392
 47X  OAG  CAF   single    1.350  0.020  1.350
 47X  CAH  OAG   single    1.335  0.020  1.335
 47X  CAI  CAH   double    1.347  0.020  1.347
 47X  CAH  HAH   single    0.930  0.020  1.080
 47X  CAK  CAI   single    1.474  0.020  1.474
 47X  CAI  CAJ   single    1.463  0.020  1.463
 47X  OAT  CAJ   double    1.223  0.020  1.223
 47X  CAP  CAK   aromatic  1.391  0.020  1.391
 47X  CAL  CAK   aromatic  1.396  0.020  1.396
 47X  CAM  CAL   aromatic  1.385  0.020  1.385
 47X  CAL  HAL   single    0.930  0.020  1.080
 47X  CAN  CAM   aromatic  1.400  0.020  1.400
 47X  OAR  CAM   single    1.350  0.020  1.350
 47X  OAQ  CAN   single    1.352  0.020  1.352
 47X  CAN  CAO   aromatic  1.386  0.020  1.386
 47X  CAO  CAP   aromatic  1.388  0.020  1.388
 47X  CAO  HAO   single    0.930  0.020  1.080
 47X  CAP  HAP   single    0.930  0.020  1.080
 47X  OAQ  HOAQ  single    0.850  0.020  0.980
 47X  OAR  HOAR  single    0.850  0.020  0.980
 47X  OAS  HOAS  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
 47X  HAA   CAA  CAD  120.74  3.000
 47X  HAA   CAA  CAB  119.49  3.000
 47X  CAD   CAA  CAB  119.77  3.000
 47X  OAS   CAB  CAC  122.65  3.000
 47X  OAS   CAB  CAA  117.09  3.000
 47X  CAC   CAB  CAA  120.26  3.000
 47X  HAC   CAC  CAF  119.95  3.000
 47X  HAC   CAC  CAB  121.38  3.000
 47X  CAF   CAC  CAB  118.67  3.000
 47X  HAD   CAD  CAE  118.89  3.000
 47X  HAD   CAD  CAA  119.72  3.000
 47X  CAE   CAD  CAA  121.39  3.000
 47X  CAJ   CAE  CAF  120.69  3.000
 47X  CAF   CAE  CAD  117.52  3.000
 47X  CAJ   CAE  CAD  121.79  3.000
 47X  OAG   CAF  CAE  120.99  3.000
 47X  OAG   CAF  CAC  116.62  3.000
 47X  CAE   CAF  CAC  122.39  3.000
 47X  CAH   OAG  CAF  119.60  3.000
 47X  HAH   CAH  CAI  123.33  3.000
 47X  HAH   CAH  OAG  111.42  3.000
 47X  CAI   CAH  OAG  125.25  3.000
 47X  CAK   CAI  CAJ  121.03  3.000
 47X  CAJ   CAI  CAH  119.07  3.000
 47X  CAK   CAI  CAH  119.88  3.000
 47X  OAT   CAJ  CAI  123.14  3.000
 47X  OAT   CAJ  CAE  122.45  3.000
 47X  CAI   CAJ  CAE  114.41  3.000
 47X  CAP   CAK  CAL  118.79  3.000
 47X  CAL   CAK  CAI  119.88  3.000
 47X  CAP   CAK  CAI  121.33  3.000
 47X  HAL   CAL  CAM  118.51  3.000
 47X  HAL   CAL  CAK  120.22  3.000
 47X  CAM   CAL  CAK  121.27  3.000
 47X  OAR   CAM  CAN  121.73  3.000
 47X  OAR   CAM  CAL  118.85  3.000
 47X  CAN   CAM  CAL  119.42  3.000
 47X  OAQ   CAN  CAO  124.23  3.000
 47X  CAO   CAN  CAM  119.50  3.000
 47X  OAQ   CAN  CAM  116.27  3.000
 47X  HAO   CAO  CAP  119.72  3.000
 47X  HAO   CAO  CAN  119.53  3.000
 47X  CAP   CAO  CAN  120.75  3.000
 47X  HAP   CAP  CAO  119.05  3.000
 47X  HAP   CAP  CAK  120.67  3.000
 47X  CAO   CAP  CAK  120.27  3.000
 47X  HOAQ  OAQ  CAN  111.01  3.000
 47X  HOAR  OAR  CAM  110.53  3.000
 47X  HOAS  OAS  CAB  111.15  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
 47X  CONST_01  CAF  CAE  CAD  CAA     0.00   0.0  0
 47X  CONST_02  CAF  CAC  CAB  CAA     0.00   0.0  0
 47X  CONST_03  CAE  CAD  CAA  CAB     0.00   0.0  0
 47X  CONST_04  CAE  CAF  CAC  CAB     0.00   0.0  0
 47X  CONST_05  CAD  CAA  CAB  CAC     0.00   0.0  0
 47X  CONST_06  CAD  CAE  CAF  CAC     0.00   0.0  0
 47X  CONST_07  CAN  CAO  CAP  CAK     0.00   0.0  0
 47X  CONST_08  CAN  CAM  CAL  CAK     0.00   0.0  0
 47X  CONST_09  CAO  CAP  CAK  CAL     0.00   0.0  0
 47X  CONST_10  CAO  CAN  CAM  CAL     0.00   0.0  0
 47X  CONST_11  CAP  CAK  CAL  CAM     0.00   0.0  0
 47X  CONST_12  CAP  CAO  CAN  CAM     0.00   0.0  0
 47X  CONST_13  CAO  CAP  CAK  CAI   180.00   0.0  0
 47X  CONST_14  CAM  CAL  CAK  CAI   180.00   0.0  0
 47X  CONST_15  OAS  CAB  CAA  CAD   180.00   0.0  0
 47X  CONST_16  OAS  CAB  CAC  CAF   180.00   0.0  0
 47X  CONST_17  OAR  CAM  CAL  CAK   180.00   0.0  0
 47X  CONST_18  OAQ  CAN  CAM  CAL   180.00   0.0  0
 47X  CONST_19  OAR  CAM  CAN  CAO   180.00   0.0  0
 47X  CONST_20  OAQ  CAN  CAO  CAP   180.00   0.0  0
 47X  CONST_21  HAC  CAC  CAB  CAA   180.00   0.0  0
 47X  CONST_22  HAD  CAD  CAA  CAB   180.00   0.0  0
 47X  CONST_23  HAA  CAA  CAB  CAC   180.00   0.0  0
 47X  CONST_24  HAP  CAP  CAK  CAI     0.00   0.0  0
 47X  CONST_25  HAL  CAL  CAK  CAI     0.00   0.0  0
 47X  CONST_26  HAO  CAO  CAP  CAK   180.00   0.0  0
 47X  Var_01    CAI  CAJ  CAE  CAD   179.87  30.0  1
 47X  Var_02    CAH  CAI  CAJ  CAE     0.15  30.0  1
 47X  Var_03    CAI  CAH  OAG  CAF    -0.54  30.0  1
 47X  Var_04    CAP  CAK  CAI  CAH  -130.35  30.0  3

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
 47X  plan-1  CAI  0.020
 47X  plan-1  CAK  0.020
 47X  plan-1  CAL  0.020
 47X  plan-1  CAM  0.020
 47X  plan-1  CAN  0.020
 47X  plan-1  CAO  0.020
 47X  plan-1  CAP  0.020
 47X  plan-1  OAQ  0.020
 47X  plan-1  OAR  0.020
 47X  plan-1  HAL  0.020
 47X  plan-1  HAO  0.020
 47X  plan-1  HAP  0.020
 47X  plan-2  CAA  0.020
 47X  plan-2  CAB  0.020
 47X  plan-2  CAC  0.020
 47X  plan-2  CAD  0.020
 47X  plan-2  CAE  0.020
 47X  plan-2  CAF  0.020
 47X  plan-2  OAG  0.020
 47X  plan-2  CAJ  0.020
 47X  plan-2  OAS  0.020
 47X  plan-2  HAA  0.020
 47X  plan-2  HAC  0.020
 47X  plan-2  HAD  0.020
 47X  plan-3  CAE  0.020
 47X  plan-3  CAI  0.020
 47X  plan-3  CAJ  0.020
 47X  plan-3  OAT  0.020

