# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 02:46:50 2020
#   Inital geometry file: a 89 line input string
#   Ligand name: 4-(4-oxo-4H-chromen-2-yl)benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccc(cc1)C2=CC(=O)c3ccccc3O2
#
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
 1UR  1UR  '4-(4-oxo-4H-chromen-2-yl)benzoic acid'  ligand  29  20  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1UR
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
 1UR  CAK  C  CR16   0  -0.527  -1.1739   1.6067   0.2297
 1UR  CAL  C  CR6    0   0.462  -2.6128   1.7250   0.2472
 1UR  OAM  O  O      0  -0.445  -3.1995   2.7892   0.4000
 1UR  CAN  C  CR66   0  -0.131  -3.3231   0.4502   0.0781
 1UR  CAO  C  CR16   0  -0.293  -4.7197   0.3741   0.0840
 1UR  CAP  C  CR16   0  -0.245  -5.3548  -0.8385  -0.0733
 1UR  CAQ  C  CR16   0  -0.249  -4.6005  -2.0036  -0.2396
 1UR  CAR  C  CR16   0  -0.329  -3.2217  -1.9564  -0.2477
 1UR  CAS  C  CR66   0   0.371  -2.5948  -0.7241  -0.0872
 1UR  OAT  O  O      0  -0.463  -1.2428  -0.7219  -0.1074
 1UR  CAJ  C  CR6    0   0.409  -0.5568   0.4167   0.0508
 1UR  CAG  C  CR6    0   0.016   0.8947   0.2113   0.0248
 1UR  CAF  C  CR16   0  -0.266   1.4479  -1.0352   0.3258
 1UR  CAE  C  CR16   0  -0.274   2.8219  -1.2082   0.3206
 1UR  CAD  C  CR6    0  -0.098   3.6809  -0.1577   0.0105
 1UR  CAB  C  C      0   0.402   5.1932  -0.3589   0.0085
 1UR  OAC  O  O      0  -0.587   5.8848   0.6447  -0.2448
 1UR  OAA  O  OC    -1  -0.588   5.5988  -1.5081   0.2631
 1UR  CAI  C  CR16   0  -0.271   3.1228   1.0806  -0.2990
 1UR  CAH  C  CR16   0  -0.293   1.7518   1.2663  -0.2944
 1UR  H1   H  HCR6   0   0.280  -0.5794   2.4961   0.3834
 1UR  H2   H  HCR6   0   0.270  -5.2941   1.2815   0.2149
 1UR  H3   H  HCR6   0   0.268  -6.4348  -0.8915  -0.0683
 1UR  H4   H  HCR6   0   0.276  -5.0990  -2.9555  -0.3651
 1UR  H5   H  HCR6   0   0.284  -2.6302  -2.8531  -0.3782
 1UR  H6   H  HCR6   0   0.259   0.8145  -1.8739   0.5814
 1UR  H7   H  HCR6   0   0.252   3.2345  -2.1770   0.5669
 1UR  H9   H  HCR6   0   0.253   3.7695   1.9092  -0.5544
 1UR  H10  H  HCR6   0   0.258   1.3506   2.2347  -0.5635

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
 1UR  OAC  CAB  deloc     1.245  0.020  1.245
 1UR  OAA  CAB  deloc     1.245  0.020  1.245
 1UR  CAB  CAD  single    1.526  0.020  1.526
 1UR  CAD  CAI  aromatic  1.393  0.020  1.393
 1UR  CAD  CAE  aromatic  1.392  0.020  1.392
 1UR  CAI  CAH  aromatic  1.384  0.020  1.384
 1UR  CAE  CAF  aromatic  1.385  0.020  1.385
 1UR  CAH  CAG  aromatic  1.396  0.020  1.396
 1UR  CAF  CAG  aromatic  1.397  0.020  1.397
 1UR  CAG  CAJ  single    1.466  0.020  1.466
 1UR  CAJ  OAT  single    1.339  0.020  1.339
 1UR  CAJ  CAK  double    1.352  0.020  1.352
 1UR  OAT  CAS  single    1.352  0.020  1.352
 1UR  CAK  CAL  single    1.444  0.020  1.444
 1UR  CAS  CAR  aromatic  1.392  0.020  1.392
 1UR  CAS  CAN  aromatic  1.392  0.020  1.392
 1UR  CAR  CAQ  aromatic  1.380  0.020  1.380
 1UR  CAL  CAN  single    1.469  0.020  1.469
 1UR  CAL  OAM  double    1.225  0.020  1.225
 1UR  CAN  CAO  aromatic  1.399  0.020  1.399
 1UR  CAQ  CAP  aromatic  1.398  0.020  1.398
 1UR  CAO  CAP  aromatic  1.378  0.020  1.378
 1UR  CAK  H1   single    0.930  0.020  1.080
 1UR  CAO  H2   single    0.930  0.020  1.080
 1UR  CAP  H3   single    0.930  0.020  1.080
 1UR  CAQ  H4   single    0.930  0.020  1.080
 1UR  CAR  H5   single    0.930  0.020  1.080
 1UR  CAF  H6   single    0.930  0.020  1.080
 1UR  CAE  H7   single    0.930  0.020  1.080
 1UR  CAI  H9   single    0.930  0.020  1.080
 1UR  CAH  H10  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
 1UR  H1   CAK  CAJ  119.47  3.000
 1UR  H1   CAK  CAL  118.62  3.000
 1UR  CAJ  CAK  CAL  121.90  3.000
 1UR  CAN  CAL  OAM  122.46  3.000
 1UR  OAM  CAL  CAK  123.37  3.000
 1UR  CAN  CAL  CAK  114.16  3.000
 1UR  CAS  CAN  CAO  118.50  3.000
 1UR  CAO  CAN  CAL  121.97  3.000
 1UR  CAS  CAN  CAL  119.53  3.000
 1UR  H2   CAO  CAP  120.48  3.000
 1UR  H2   CAO  CAN  119.01  3.000
 1UR  CAP  CAO  CAN  120.50  3.000
 1UR  H3   CAP  CAQ  119.91  3.000
 1UR  H3   CAP  CAO  120.19  3.000
 1UR  CAQ  CAP  CAO  119.90  3.000
 1UR  H4   CAQ  CAR  119.34  3.000
 1UR  H4   CAQ  CAP  119.90  3.000
 1UR  CAR  CAQ  CAP  120.76  3.000
 1UR  H5   CAR  CAS  120.09  3.000
 1UR  H5   CAR  CAQ  121.24  3.000
 1UR  CAS  CAR  CAQ  118.67  3.000
 1UR  OAT  CAS  CAR  116.75  3.000
 1UR  CAR  CAS  CAN  121.67  3.000
 1UR  OAT  CAS  CAN  121.58  3.000
 1UR  CAJ  OAT  CAS  120.80  3.000
 1UR  CAG  CAJ  OAT  112.71  3.000
 1UR  OAT  CAJ  CAK  122.02  3.000
 1UR  CAG  CAJ  CAK  125.26  3.000
 1UR  CAH  CAG  CAF  118.72  3.000
 1UR  CAF  CAG  CAJ  120.89  3.000
 1UR  CAH  CAG  CAJ  120.39  3.000
 1UR  H6   CAF  CAE  119.01  3.000
 1UR  H6   CAF  CAG  120.73  3.000
 1UR  CAE  CAF  CAG  120.25  3.000
 1UR  H7   CAE  CAD  119.44  3.000
 1UR  H7   CAE  CAF  119.31  3.000
 1UR  CAD  CAE  CAF  121.25  3.000
 1UR  CAI  CAD  CAB  120.93  3.000
 1UR  CAI  CAD  CAE  118.24  3.000
 1UR  CAB  CAD  CAE  120.83  3.000
 1UR  OAA  CAB  OAC  127.22  3.000
 1UR  OAA  CAB  CAD  116.38  3.000
 1UR  OAC  CAB  CAD  116.40  3.000
 1UR  H9   CAI  CAH  119.37  3.000
 1UR  H9   CAI  CAD  119.60  3.000
 1UR  CAH  CAI  CAD  121.03  3.000
 1UR  H10  CAH  CAI  119.12  3.000
 1UR  H10  CAH  CAG  120.36  3.000
 1UR  CAI  CAH  CAG  120.51  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
 1UR  CONST_01  CAQ  CAR  CAS  CAN     0.00   0.0  0
 1UR  CONST_02  CAQ  CAP  CAO  CAN     0.00   0.0  0
 1UR  CONST_03  CAR  CAS  CAN  CAO     0.00   0.0  0
 1UR  CONST_04  CAR  CAQ  CAP  CAO     0.00   0.0  0
 1UR  CONST_05  CAS  CAR  CAQ  CAP     0.00   0.0  0
 1UR  CONST_06  CAS  CAN  CAO  CAP     0.00   0.0  0
 1UR  CONST_07  CAD  CAI  CAH  CAG     0.00   0.0  0
 1UR  CONST_08  CAD  CAE  CAF  CAG     0.00   0.0  0
 1UR  CONST_09  CAI  CAD  CAE  CAF     0.00   0.0  0
 1UR  CONST_10  CAI  CAH  CAG  CAF     0.00   0.0  0
 1UR  CONST_11  CAH  CAI  CAD  CAE     0.00   0.0  0
 1UR  CONST_12  CAH  CAG  CAF  CAE     0.00   0.0  0
 1UR  CONST_13  CAI  CAH  CAG  CAJ   180.00   0.0  0
 1UR  CONST_14  CAE  CAF  CAG  CAJ   180.00   0.0  0
 1UR  CONST_15  CAB  CAD  CAE  CAF   180.00   0.0  0
 1UR  CONST_16  CAH  CAI  CAD  CAB   180.00   0.0  0
 1UR  CONST_17  H2   CAO  CAN  CAL     0.00   0.0  0
 1UR  CONST_18  H5   CAR  CAS  CAN   180.00   0.0  0
 1UR  CONST_19  H3   CAP  CAO  CAN   180.00   0.0  0
 1UR  CONST_20  H4   CAQ  CAP  CAO   180.00   0.0  0
 1UR  CONST_21  H10  CAH  CAG  CAJ     0.00   0.0  0
 1UR  CONST_22  H6   CAF  CAG  CAJ     0.00   0.0  0
 1UR  CONST_23  H9   CAI  CAH  CAG   180.00   0.0  0
 1UR  CONST_24  H7   CAE  CAF  CAG   180.00   0.0  0
 1UR  Var_01    CAH  CAG  CAJ  CAK   -23.35  30.0  3
 1UR  Var_02    CAS  CAN  CAL  CAK    -0.37  30.0  1
 1UR  Var_03    CAG  CAJ  CAK  CAL  -179.79  30.0  1
 1UR  Var_04    CAJ  CAK  CAL  CAN     0.97  30.0  1
 1UR  Var_05    OAC  CAB  CAD  CAE  -178.10  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
 1UR  plan-1  CAJ  0.020
 1UR  plan-1  CAG  0.020
 1UR  plan-1  CAF  0.020
 1UR  plan-1  CAE  0.020
 1UR  plan-1  CAD  0.020
 1UR  plan-1  CAB  0.020
 1UR  plan-1  CAI  0.020
 1UR  plan-1  CAH  0.020
 1UR  plan-1  H6   0.020
 1UR  plan-1  H7   0.020
 1UR  plan-1  H9   0.020
 1UR  plan-1  H10  0.020
 1UR  plan-2  CAL  0.020
 1UR  plan-2  CAN  0.020
 1UR  plan-2  CAO  0.020
 1UR  plan-2  CAP  0.020
 1UR  plan-2  CAQ  0.020
 1UR  plan-2  CAR  0.020
 1UR  plan-2  CAS  0.020
 1UR  plan-2  OAT  0.020
 1UR  plan-2  H2   0.020
 1UR  plan-2  H3   0.020
 1UR  plan-2  H4   0.020
 1UR  plan-2  H5   0.020
 1UR  plan-3  CAK  0.020
 1UR  plan-3  CAL  0.020
 1UR  plan-3  OAM  0.020
 1UR  plan-3  CAN  0.020
 1UR  plan-4  CAD  0.020
 1UR  plan-4  CAB  0.020
 1UR  plan-4  OAC  0.020
 1UR  plan-4  OAA  0.020

