# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 04:54:15 2020
#   Inital geometry file: a 78 line input string
#   Ligand name: 3,9-dihydroxy-6H-[1]benzofuro[3,2-c]chromen-6-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc2c(OC(=O)c3c2oc4cc(O)ccc34)c1
#
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
 CUE  CUE  3,9-dihydroxy-6H-[1]benzofuro[3,2-c]chromen-6-one  ligand  28  20  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_CUE
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
 CUE  OAA  O  O     0  -0.419   0.0628   3.0959   0.0564
 CUE  OAC  O  OH1   0  -0.629   5.5192  -1.3892  -0.1771
 CUE  CAD  C  CR16  0  -0.337  -3.6070  -1.8987   0.0851
 CUE  CAE  C  CR16  0  -0.378   4.2487   0.6495  -0.1052
 CUE  CAF  C  CR16  0  -0.286  -2.2345  -1.8700   0.0494
 CUE  CAG  C  CR16  0  -0.356   3.0259   1.2950  -0.0575
 CUE  CAH  C  CR16  0  -0.462  -3.6702   0.5252   0.1218
 CUE  CAI  C  CR16  0  -0.435   3.1882  -1.5410  -0.1032
 CUE  OAJ  O  O     0  -0.478  -1.6852   1.7546   0.0866
 CUE  OAK  O  O     0  -0.462   0.7559  -1.4538  -0.0283
 CUE  CAL  C  CR6   0   0.383  -4.3311  -0.6971   0.1201
 CUE  CAM  C  CR6   0   0.358   4.3355  -0.7514  -0.1282
 CUE  CAN  C  CR6   0   0.509  -0.3328   1.9584   0.0506
 CUE  CAO  C  CR66  0   0.372  -2.2858   0.5396   0.0851
 CUE  CAP  C  CR56  0   0.353   1.9895  -0.8643  -0.0571
 CUE  CAQ  C  CR66  0  -0.089  -1.5483  -0.6501   0.0484
 CUE  CAR  C  CR56  0   0.106   1.8677   0.5263  -0.0330
 CUE  CAS  C  CR56  0   0.489  -0.1433  -0.4637   0.0119
 CUE  CAT  C  CR56  0  -0.276   0.4526   0.7644   0.0122
 CUE  H1   H  HOH1  0   0.484  -6.0726   0.0849   0.1727
 CUE  H2   H  HOH1  0   0.478   6.2458  -0.7558  -0.1840
 CUE  H3   H  HCR6  0   0.281  -4.1365  -2.8419   0.0843
 CUE  H4   H  HCR6  0   0.279   5.1584   1.2381  -0.1256
 CUE  H5   H  HCR6  0   0.278  -1.6793  -2.7980   0.0218
 CUE  H6   H  HCR6  0   0.265   2.9803   2.3748  -0.0406
 CUE  H7   H  HCR6  0   0.301  -4.2215   1.4576   0.1511
 CUE  H8   H  HCR6  0   0.286   3.2438  -2.6217  -0.1204
 CUE  OAB  O  OH1   0  -0.614  -5.6647  -0.7888   0.1495

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
 CUE  OAC  CAM  single    1.345  0.020  1.345
 CUE  CAM  CAI  aromatic  1.393  0.020  1.393
 CUE  CAM  CAE  aromatic  1.404  0.020  1.404
 CUE  CAI  CAP  aromatic  1.377  0.020  1.377
 CUE  CAE  CAG  aromatic  1.383  0.020  1.383
 CUE  CAP  OAK  aromatic  1.368  0.020  1.368
 CUE  CAP  CAR  aromatic  1.396  0.020  1.396
 CUE  OAK  CAS  aromatic  1.338  0.020  1.338
 CUE  CAG  CAR  aromatic  1.390  0.020  1.390
 CUE  CAR  CAT  aromatic  1.436  0.020  1.436
 CUE  CAS  CAT  aromatic  1.365  0.020  1.365
 CUE  CAS  CAQ  aromatic  1.418  0.020  1.418
 CUE  CAT  CAN  single    1.430  0.020  1.430
 CUE  CAF  CAQ  aromatic  1.400  0.020  1.400
 CUE  CAF  CAD  aromatic  1.373  0.020  1.373
 CUE  CAQ  CAO  aromatic  1.400  0.020  1.400
 CUE  CAD  CAL  aromatic  1.403  0.020  1.403
 CUE  CAN  OAA  double    1.204  0.020  1.204
 CUE  CAN  OAJ  single    1.368  0.020  1.368
 CUE  CAO  OAJ  single    1.355  0.020  1.355
 CUE  CAO  CAH  aromatic  1.385  0.020  1.385
 CUE  CAL  CAH  aromatic  1.390  0.020  1.390
 CUE  CAL  OAB  single    1.337  0.020  1.337
 CUE  OAB  H1   single    0.850  0.020  0.980
 CUE  OAC  H2   single    0.850  0.020  0.980
 CUE  CAD  H3   single    0.930  0.020  1.080
 CUE  CAE  H4   single    0.930  0.020  1.080
 CUE  CAF  H5   single    0.930  0.020  1.080
 CUE  CAG  H6   single    0.930  0.020  1.080
 CUE  CAH  H7   single    0.930  0.020  1.080
 CUE  CAI  H8   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
 CUE  H2   OAC  CAM  110.60  3.000
 CUE  H3   CAD  CAL  119.61  3.000
 CUE  H3   CAD  CAF  120.49  3.000
 CUE  CAL  CAD  CAF  119.90  3.000
 CUE  H4   CAE  CAM  119.32  3.000
 CUE  H4   CAE  CAG  119.29  3.000
 CUE  CAM  CAE  CAG  121.39  3.000
 CUE  H5   CAF  CAQ  119.74  3.000
 CUE  H5   CAF  CAD  119.71  3.000
 CUE  CAQ  CAF  CAD  120.55  3.000
 CUE  H6   CAG  CAR  121.12  3.000
 CUE  H6   CAG  CAE  120.26  3.000
 CUE  CAR  CAG  CAE  118.62  3.000
 CUE  H7   CAH  CAO  120.02  3.000
 CUE  H7   CAH  CAL  120.99  3.000
 CUE  CAO  CAH  CAL  118.99  3.000
 CUE  H8   CAI  CAP  122.40  3.000
 CUE  H8   CAI  CAM  121.56  3.000
 CUE  CAP  CAI  CAM  116.04  3.000
 CUE  CAO  OAJ  CAN  124.86  3.000
 CUE  CAS  OAK  CAP  106.73  3.000
 CUE  CAH  CAL  CAD  120.51  3.000
 CUE  CAH  CAL  OAB  122.33  3.000
 CUE  CAD  CAL  OAB  117.16  3.000
 CUE  CAI  CAM  CAE  120.96  3.000
 CUE  CAE  CAM  OAC  121.88  3.000
 CUE  CAI  CAM  OAC  117.17  3.000
 CUE  CAT  CAN  OAJ  114.79  3.000
 CUE  OAJ  CAN  OAA  117.73  3.000
 CUE  CAT  CAN  OAA  127.48  3.000
 CUE  CAQ  CAO  OAJ  121.89  3.000
 CUE  OAJ  CAO  CAH  116.89  3.000
 CUE  CAQ  CAO  CAH  121.22  3.000
 CUE  CAR  CAP  OAK  110.50  3.000
 CUE  CAR  CAP  CAI  124.46  3.000
 CUE  OAK  CAP  CAI  125.03  3.000
 CUE  CAS  CAQ  CAO  114.26  3.000
 CUE  CAO  CAQ  CAF  118.84  3.000
 CUE  CAS  CAQ  CAF  126.90  3.000
 CUE  CAT  CAR  CAP  104.58  3.000
 CUE  CAT  CAR  CAG  136.88  3.000
 CUE  CAP  CAR  CAG  118.53  3.000
 CUE  CAT  CAS  CAQ  123.43  3.000
 CUE  CAQ  CAS  OAK  124.71  3.000
 CUE  CAT  CAS  OAK  111.86  3.000
 CUE  CAS  CAT  CAR  106.32  3.000
 CUE  CAS  CAT  CAN  120.77  3.000
 CUE  CAR  CAT  CAN  132.91  3.000
 CUE  H1   OAB  CAL  111.11  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
 CUE  CONST_01  CAS  CAQ  CAF  CAD  180.00   0.0  0
 CUE  CONST_02  CAO  CAQ  CAF  CAD    0.00   0.0  0
 CUE  CONST_03  CAO  CAH  CAL  CAD    0.00   0.0  0
 CUE  CONST_04  CAP  CAI  CAM  CAE    0.00   0.0  0
 CUE  CONST_05  CAP  CAR  CAG  CAE    0.00   0.0  0
 CUE  CONST_06  CAT  CAR  CAG  CAE  180.00   0.0  0
 CUE  CONST_07  OAK  CAS  CAQ  CAF    0.00   0.0  0
 CUE  CONST_08  CAT  CAS  CAQ  CAF  180.00   0.0  0
 CUE  CONST_09  CAH  CAO  CAQ  CAF    0.00   0.0  0
 CUE  CONST_10  CAH  CAL  CAD  CAF    0.00   0.0  0
 CUE  CONST_11  CAI  CAM  CAE  CAG    0.00   0.0  0
 CUE  CONST_12  CAI  CAP  CAR  CAG    0.00   0.0  0
 CUE  CONST_13  OAK  CAP  CAR  CAG  180.00   0.0  0
 CUE  CONST_14  CAS  CAT  CAR  CAG  180.00   0.0  0
 CUE  CONST_15  CAS  CAQ  CAO  CAH  180.00   0.0  0
 CUE  CONST_16  CAS  OAK  CAP  CAI  180.00   0.0  0
 CUE  CONST_17  CAT  CAR  CAP  CAI  180.00   0.0  0
 CUE  CONST_18  CAM  CAI  CAP  OAK  180.00   0.0  0
 CUE  CONST_19  CAT  CAR  CAP  OAK    0.00   0.0  0
 CUE  CONST_20  CAR  CAT  CAS  OAK    0.00   0.0  0
 CUE  CONST_21  CAO  CAQ  CAS  OAK  180.00   0.0  0
 CUE  CONST_22  CAQ  CAF  CAD  CAL    0.00   0.0  0
 CUE  CONST_23  CAQ  CAO  CAH  CAL    0.00   0.0  0
 CUE  CONST_24  CAR  CAP  CAI  CAM    0.00   0.0  0
 CUE  CONST_25  CAR  CAG  CAE  CAM    0.00   0.0  0
 CUE  CONST_26  CAT  CAS  CAQ  CAO    0.00   0.0  0
 CUE  CONST_27  CAT  CAS  OAK  CAP    0.00   0.0  0
 CUE  CONST_28  CAQ  CAS  OAK  CAP  180.00   0.0  0
 CUE  CONST_29  CAS  CAT  CAR  CAP    0.00   0.0  0
 CUE  CONST_30  CAR  CAT  CAS  CAQ  180.00   0.0  0
 CUE  CONST_31  CAS  OAK  CAP  CAR    0.00   0.0  0
 CUE  CONST_32  CAF  CAD  CAL  OAB  180.00   0.0  0
 CUE  CONST_33  CAO  CAH  CAL  OAB  180.00   0.0  0
 CUE  CONST_34  CAP  CAI  CAM  OAC  180.00   0.0  0
 CUE  CONST_35  CAG  CAE  CAM  OAC  180.00   0.0  0
 CUE  CONST_36  H7   CAH  CAL  CAD  180.00   0.0  0
 CUE  CONST_37  H8   CAI  CAM  CAE  180.00   0.0  0
 CUE  CONST_38  H3   CAD  CAL  CAH  180.00   0.0  0
 CUE  CONST_39  H4   CAE  CAM  CAI  180.00   0.0  0
 CUE  CONST_40  H5   CAF  CAD  CAL  180.00   0.0  0
 CUE  CONST_41  H6   CAG  CAE  CAM  180.00   0.0  0
 CUE  Var_01    CAR  CAT  CAN  OAJ  179.91  30.0  1
 CUE  Var_02    CAQ  CAO  OAJ  CAN    0.15  30.0  1
 CUE  Var_03    CAT  CAN  OAJ  CAO   -0.13  30.0  1

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
 CUE  plan-1  OAA  0.020
 CUE  plan-1  OAJ  0.020
 CUE  plan-1  CAN  0.020
 CUE  plan-1  CAT  0.020
 CUE  plan-2  OAC  0.020
 CUE  plan-2  CAE  0.020
 CUE  plan-2  CAG  0.020
 CUE  plan-2  CAI  0.020
 CUE  plan-2  OAK  0.020
 CUE  plan-2  CAM  0.020
 CUE  plan-2  CAN  0.020
 CUE  plan-2  CAP  0.020
 CUE  plan-2  CAQ  0.020
 CUE  plan-2  CAR  0.020
 CUE  plan-2  CAS  0.020
 CUE  plan-2  CAT  0.020
 CUE  plan-2  H4   0.020
 CUE  plan-2  H6   0.020
 CUE  plan-2  H8   0.020
 CUE  plan-3  CAD  0.020
 CUE  plan-3  CAF  0.020
 CUE  plan-3  CAH  0.020
 CUE  plan-3  OAJ  0.020
 CUE  plan-3  CAL  0.020
 CUE  plan-3  CAO  0.020
 CUE  plan-3  CAQ  0.020
 CUE  plan-3  CAS  0.020
 CUE  plan-3  H3   0.020
 CUE  plan-3  H5   0.020
 CUE  plan-3  H7   0.020
 CUE  plan-3  OAB  0.020

