# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 07:49:39 2020
#   Inital geometry file: a 95 line input string
#   Ligand name: methyl 4-(4-oxo-4H-chromen-2-yl)benzoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=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
 F08  F08  'methyl 4-(4-oxo-4H-chromen-2-yl)benzoate'  ligand  33  21  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_F08
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
 F08  CAA  C  CH3   0  -0.423   6.9190   0.3637  -0.0194
 F08  OAB  O  O2    0  -0.454   5.4996   0.5232  -0.0111
 F08  CAC  C  C     0   0.602   4.7592  -0.5703  -0.0282
 F08  OAD  O  O     0  -0.442   5.2122  -1.6890  -0.0474
 F08  CAE  C  CR6   0  -0.089   3.3021  -0.2738  -0.0200
 F08  CAJ  C  CR16  0  -0.238   2.4103  -1.3412  -0.0175
 F08  CAI  C  CR16  0  -0.260   1.0450  -1.1191  -0.0097
 F08  CAF  C  CR16  0  -0.239   2.8026   1.0273  -0.0153
 F08  CAG  C  CR16  0  -0.308   1.4390   1.2504  -0.0084
 F08  CAH  C  CR6   0   0.028   0.5392   0.1827  -0.0052
 F08  CAK  C  CR6   0   0.434  -0.9115   0.4241   0.0018
 F08  OAU  O  O     0  -0.471  -1.6170  -0.7123   0.0077
 F08  CAT  C  CR66  0   0.371  -2.9687  -0.6938   0.0150
 F08  CAS  C  CR16  0  -0.326  -3.6123  -1.9277   0.0218
 F08  CAR  C  CR16  0  -0.249  -4.9915  -1.9536   0.0298
 F08  CAQ  C  CR16  0  -0.243  -5.7294  -0.7662   0.0310
 F08  CAP  C  CR16  0  -0.293  -5.0778   0.4476   0.0244
 F08  CAO  C  CR66  0  -0.131  -3.6802   0.5020   0.0163
 F08  CAM  C  CR6   0   0.477  -2.9508   1.7751   0.0097
 F08  OAN  O  O     0  -0.439  -3.5157   2.8605   0.0107
 F08  CAL  C  CR16  0  -0.530  -1.5110   1.6349   0.0023
 F08  H1   H  HCH3  0   0.243   7.2538  -0.1547  -0.9173
 F08  H2   H  HCH3  0   0.256   7.3297   1.3685  -0.0075
 F08  H3   H  HCH3  0   0.243   7.2615  -0.1790   0.8612
 F08  H4   H  HCR6  0   0.272   2.7798  -2.3574  -0.0214
 F08  H5   H  HCR6  0   0.274   0.3841  -1.9733  -0.0071
 F08  H6   H  HCR6  0   0.275   3.4679   1.8786  -0.0180
 F08  H7   H  HCR6  0   0.272   1.0890   2.2727  -0.0044
 F08  H8   H  HCR6  0   0.286  -3.0329  -2.8417   0.0209
 F08  H9   H  HCR6  0   0.277  -5.5037  -2.9065   0.0357
 F08  H10  H  HCR6  0   0.270  -6.8100  -0.8031   0.0378
 F08  H11  H  HCR6  0   0.271  -5.6398   1.3719   0.0253
 F08  H12  H  HCR6  0   0.285  -0.9149   2.5358  -0.0037

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
 F08  CAQ  CAP  aromatic  1.378  0.020  1.378
 F08  CAQ  CAR  aromatic  1.398  0.020  1.398
 F08  CAP  CAO  aromatic  1.399  0.020  1.399
 F08  CAR  CAS  aromatic  1.379  0.020  1.379
 F08  OAN  CAM  double    1.224  0.020  1.224
 F08  CAO  CAM  single    1.467  0.020  1.467
 F08  CAO  CAT  aromatic  1.391  0.020  1.391
 F08  CAM  CAL  single    1.447  0.020  1.447
 F08  CAS  CAT  aromatic  1.392  0.020  1.392
 F08  CAT  OAU  single    1.352  0.020  1.352
 F08  CAL  CAK  double    1.351  0.020  1.351
 F08  OAU  CAK  single    1.338  0.020  1.338
 F08  CAK  CAH  single    1.471  0.020  1.471
 F08  CAH  CAI  aromatic  1.397  0.020  1.397
 F08  CAH  CAG  aromatic  1.396  0.020  1.396
 F08  CAI  CAJ  aromatic  1.383  0.020  1.383
 F08  CAG  CAF  aromatic  1.382  0.020  1.382
 F08  CAJ  CAE  aromatic  1.391  0.020  1.391
 F08  CAF  CAE  aromatic  1.394  0.020  1.394
 F08  CAE  CAC  single    1.487  0.020  1.487
 F08  CAC  OAD  double    1.207  0.020  1.207
 F08  CAC  OAB  single    1.321  0.020  1.321
 F08  OAB  CAA  single    1.428  0.020  1.428
 F08  CAA  H1   single    0.970  0.020  1.090
 F08  CAA  H2   single    0.970  0.020  1.090
 F08  CAA  H3   single    0.970  0.020  1.090
 F08  CAJ  H4   single    0.930  0.020  1.080
 F08  CAI  H5   single    0.930  0.020  1.080
 F08  CAF  H6   single    0.930  0.020  1.080
 F08  CAG  H7   single    0.930  0.020  1.080
 F08  CAS  H8   single    0.930  0.020  1.080
 F08  CAR  H9   single    0.930  0.020  1.080
 F08  CAQ  H10  single    0.930  0.020  1.080
 F08  CAP  H11  single    0.930  0.020  1.080
 F08  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
 F08  H3   CAA  H2   109.46  3.000
 F08  H3   CAA  H1   109.42  3.000
 F08  H2   CAA  H1   109.46  3.000
 F08  H3   CAA  OAB  111.30  3.000
 F08  H2   CAA  OAB  105.81  3.000
 F08  H1   CAA  OAB  111.30  3.000
 F08  CAC  OAB  CAA  117.68  3.000
 F08  CAE  CAC  OAD  123.54  3.000
 F08  OAD  CAC  OAB  123.86  3.000
 F08  CAE  CAC  OAB  112.60  3.000
 F08  CAF  CAE  CAJ  119.12  3.000
 F08  CAF  CAE  CAC  122.50  3.000
 F08  CAJ  CAE  CAC  118.38  3.000
 F08  H4   CAJ  CAI  119.22  3.000
 F08  H4   CAJ  CAE  120.14  3.000
 F08  CAI  CAJ  CAE  120.64  3.000
 F08  H5   CAI  CAH  121.03  3.000
 F08  H5   CAI  CAJ  118.50  3.000
 F08  CAH  CAI  CAJ  120.47  3.000
 F08  H6   CAF  CAG  118.71  3.000
 F08  H6   CAF  CAE  120.99  3.000
 F08  CAG  CAF  CAE  120.29  3.000
 F08  H7   CAG  CAH  120.98  3.000
 F08  H7   CAG  CAF  118.19  3.000
 F08  CAH  CAG  CAF  120.83  3.000
 F08  CAK  CAH  CAG  120.67  3.000
 F08  CAG  CAH  CAI  118.65  3.000
 F08  CAK  CAH  CAI  120.68  3.000
 F08  CAL  CAK  OAU  121.83  3.000
 F08  OAU  CAK  CAH  112.39  3.000
 F08  CAL  CAK  CAH  125.79  3.000
 F08  CAT  OAU  CAK  121.05  3.000
 F08  CAO  CAT  CAS  121.70  3.000
 F08  CAS  CAT  OAU  116.76  3.000
 F08  CAO  CAT  OAU  121.54  3.000
 F08  H8   CAS  CAR  121.29  3.000
 F08  H8   CAS  CAT  120.09  3.000
 F08  CAR  CAS  CAT  118.62  3.000
 F08  H9   CAR  CAQ  119.88  3.000
 F08  H9   CAR  CAS  119.34  3.000
 F08  CAQ  CAR  CAS  120.78  3.000
 F08  H10  CAQ  CAP  120.18  3.000
 F08  H10  CAQ  CAR  119.90  3.000
 F08  CAP  CAQ  CAR  119.91  3.000
 F08  H11  CAP  CAO  119.07  3.000
 F08  H11  CAP  CAQ  120.47  3.000
 F08  CAO  CAP  CAQ  120.46  3.000
 F08  CAM  CAO  CAP  122.04  3.000
 F08  CAM  CAO  CAT  119.44  3.000
 F08  CAP  CAO  CAT  118.52  3.000
 F08  CAL  CAM  OAN  123.06  3.000
 F08  CAL  CAM  CAO  114.25  3.000
 F08  OAN  CAM  CAO  122.69  3.000
 F08  H12  CAL  CAM  117.93  3.000
 F08  H12  CAL  CAK  120.17  3.000
 F08  CAM  CAL  CAK  121.90  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
 F08  CONST_01  CAH  CAI  CAJ  CAE     0.00   0.0  0
 F08  CONST_02  CAH  CAG  CAF  CAE     0.00   0.0  0
 F08  CONST_03  CAG  CAH  CAI  CAJ     0.00   0.0  0
 F08  CONST_04  CAG  CAF  CAE  CAJ     0.00   0.0  0
 F08  CONST_05  CAF  CAG  CAH  CAI     0.00   0.0  0
 F08  CONST_06  CAF  CAE  CAJ  CAI     0.00   0.0  0
 F08  CONST_07  CAQ  CAP  CAO  CAT     0.00   0.0  0
 F08  CONST_08  CAQ  CAR  CAS  CAT     0.00   0.0  0
 F08  CONST_09  CAP  CAQ  CAR  CAS     0.00   0.0  0
 F08  CONST_10  CAP  CAO  CAT  CAS     0.00   0.0  0
 F08  CONST_11  CAO  CAP  CAQ  CAR     0.00   0.0  0
 F08  CONST_12  CAO  CAT  CAS  CAR     0.00   0.0  0
 F08  CONST_13  CAK  CAH  CAI  CAJ   180.00   0.0  0
 F08  CONST_14  CAK  CAH  CAG  CAF   180.00   0.0  0
 F08  CONST_15  CAI  CAJ  CAE  CAC   180.00   0.0  0
 F08  CONST_16  CAG  CAF  CAE  CAC   180.00   0.0  0
 F08  CONST_17  H5   CAI  CAJ  CAE   180.00   0.0  0
 F08  CONST_18  H7   CAG  CAF  CAE   180.00   0.0  0
 F08  CONST_19  H6   CAF  CAE  CAJ   180.00   0.0  0
 F08  CONST_20  H4   CAJ  CAE  CAF   180.00   0.0  0
 F08  CONST_21  H8   CAS  CAT  OAU     0.00   0.0  0
 F08  CONST_22  H11  CAP  CAO  CAT   180.00   0.0  0
 F08  CONST_23  H9   CAR  CAS  CAT   180.00   0.0  0
 F08  CONST_24  H10  CAQ  CAR  CAS   180.00   0.0  0
 F08  Var_01    CAL  CAK  CAH  CAI  -179.78  30.0  3
 F08  Var_02    CAM  CAL  CAK  CAH  -179.99  30.0  1
 F08  Var_03    CAO  CAM  CAL  CAK    -0.01  30.0  1
 F08  Var_04    CAO  CAT  OAU  CAK     0.01  30.0  1
 F08  Var_05    CAL  CAM  CAO  CAT    -0.00  30.0  1
 F08  Var_06    CAJ  CAE  CAC  OAB  -179.12  30.0  2
 F08  Var_07    CAE  CAC  OAB  CAA  -179.89  30.0  1
 F08  Var_08    H1   CAA  OAB  CAC    60.92  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
 F08  plan-1  CAC  0.020
 F08  plan-1  CAE  0.020
 F08  plan-1  CAJ  0.020
 F08  plan-1  CAI  0.020
 F08  plan-1  CAF  0.020
 F08  plan-1  CAG  0.020
 F08  plan-1  CAH  0.020
 F08  plan-1  CAK  0.020
 F08  plan-1  H4   0.020
 F08  plan-1  H5   0.020
 F08  plan-1  H6   0.020
 F08  plan-1  H7   0.020
 F08  plan-2  OAU  0.020
 F08  plan-2  CAT  0.020
 F08  plan-2  CAS  0.020
 F08  plan-2  CAR  0.020
 F08  plan-2  CAQ  0.020
 F08  plan-2  CAP  0.020
 F08  plan-2  CAO  0.020
 F08  plan-2  CAM  0.020
 F08  plan-2  H8   0.020
 F08  plan-2  H9   0.020
 F08  plan-2  H10  0.020
 F08  plan-2  H11  0.020
 F08  plan-3  CAO  0.020
 F08  plan-3  CAM  0.020
 F08  plan-3  OAN  0.020
 F08  plan-3  CAL  0.020
 F08  plan-4  OAB  0.020
 F08  plan-4  CAC  0.020
 F08  plan-4  OAD  0.020
 F08  plan-4  CAE  0.020

