# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 11:46:55 2020
#   Inital geometry file: a 74 line input string
#   Ligand name: 2-phenyl-4H-chromen-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1C=C(Oc2ccccc12)c3ccccc3
#
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
 FLN  FLN  2-phenyl-4H-chromen-4-one  ligand  27  17  .  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_FLN
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
 FLN  O1   O  O     0  -0.463  -0.1809   0.7969   0.0555
 FLN  C8A  C  CR66  0   0.371  -1.5306   0.7138   0.0329
 FLN  C4A  C  CR66  0  -0.131  -2.1847  -0.5141  -0.0028
 FLN  C4   C  CR6   0   0.462  -1.3970  -1.7535  -0.0314
 FLN  C3   C  CR16  0  -0.525   0.0325  -1.5451  -0.0349
 FLN  C2   C  CR6   0   0.408   0.5736  -0.3076   0.0171
 FLN  C1'  C  CR6   0   0.028   2.0111  -0.0106   0.0209
 FLN  C2'  C  CR16  0  -0.277   2.4848   1.2294  -0.4142
 FLN  C3'  C  CR16  0  -0.239   3.8462   1.4904  -0.4262
 FLN  C4'  C  CR16  0  -0.250   4.7492   0.5268   0.0019
 FLN  C5'  C  CR16  0  -0.237   4.2838  -0.7047   0.4453
 FLN  C6'  C  CR16  0  -0.303   2.9251  -0.9720   0.4566
 FLN  O4   O  OC    0  -0.444  -1.9156  -2.8623  -0.0609
 FLN  C5   C  CR16  0  -0.292  -3.5833  -0.5254  -0.0184
 FLN  C6   C  CR16  0  -0.245  -4.2921   0.6558   0.0022
 FLN  C7   C  CR16  0  -0.249  -3.6117   1.8763   0.0385
 FLN  C8   C  CR16  0  -0.329  -2.2326   1.9153   0.0545
 FLN  H3   H  HCR6  0   0.281   0.6800  -2.4080  -0.0970
 FLN  H2'  H  HCR6  0   0.266   1.8006   1.9924  -0.7592
 FLN  H3'  H  HCR6  0   0.267   4.2014   2.4511  -0.7740
 FLN  H4'  H  HCR6  0   0.267   5.8109   0.7358  -0.0066
 FLN  H5'  H  HCR6  0   0.267   4.9797  -1.4577   0.7907
 FLN  H6'  H  HCR6  0   0.266   2.5799  -1.9279   0.8276
 FLN  H5   H  HCR6  0   0.270  -4.0997  -1.4755  -0.0482
 FLN  H6   H  HCR6  0   0.269  -5.3733   0.6412  -0.0092
 FLN  H7   H  HCR6  0   0.276  -4.1691   2.8032   0.0548
 FLN  H8   H  HCR6  0   0.284  -1.6981   2.8558   0.0836

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
 FLN  O1   C8A  aromatic  1.352  0.020  1.352
 FLN  O1   C2   aromatic  1.338  0.020  1.338
 FLN  C8A  C4A  aromatic  1.392  0.020  1.392
 FLN  C8A  C8   aromatic  1.392  0.020  1.392
 FLN  C4A  C4   aromatic  1.469  0.020  1.469
 FLN  C4A  C5   aromatic  1.399  0.020  1.399
 FLN  C4   C3   aromatic  1.445  0.020  1.445
 FLN  C4   O4   double    1.224  0.020  1.224
 FLN  C3   C2   aromatic  1.352  0.020  1.352
 FLN  C3   H3   single    0.930  0.020  1.080
 FLN  C2   C1'  single    1.468  0.020  1.468
 FLN  C1'  C2'  aromatic  1.397  0.020  1.397
 FLN  C1'  C6'  aromatic  1.396  0.020  1.396
 FLN  C2'  C3'  aromatic  1.386  0.020  1.386
 FLN  C2'  H2'  single    0.930  0.020  1.080
 FLN  C3'  C4'  aromatic  1.388  0.020  1.388
 FLN  C3'  H3'  single    0.930  0.020  1.080
 FLN  C4'  C5'  aromatic  1.389  0.020  1.389
 FLN  C4'  H4'  single    0.930  0.020  1.080
 FLN  C5'  C6'  aromatic  1.385  0.020  1.385
 FLN  C5'  H5'  single    0.930  0.020  1.080
 FLN  C6'  H6'  single    0.930  0.020  1.080
 FLN  C5   C6   aromatic  1.378  0.020  1.378
 FLN  C5   H5   single    0.930  0.020  1.080
 FLN  C6   C7   aromatic  1.398  0.020  1.398
 FLN  C6   H6   single    0.930  0.020  1.080
 FLN  C7   C8   aromatic  1.380  0.020  1.380
 FLN  C7   H7   single    0.930  0.020  1.080
 FLN  C8   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
 FLN  C2   O1   C8A  120.77  3.000
 FLN  C8   C8A  C4A  121.67  3.000
 FLN  C8   C8A  O1   116.75  3.000
 FLN  C4A  C8A  O1   121.58  3.000
 FLN  C5   C4A  C4   121.95  3.000
 FLN  C5   C4A  C8A  118.51  3.000
 FLN  C4   C4A  C8A  119.53  3.000
 FLN  O4   C4   C3   123.34  3.000
 FLN  O4   C4   C4A  122.51  3.000
 FLN  C3   C4   C4A  114.15  3.000
 FLN  H3   C3   C2   119.57  3.000
 FLN  H3   C3   C4   118.55  3.000
 FLN  C2   C3   C4   121.88  3.000
 FLN  C1'  C2   C3   125.27  3.000
 FLN  C1'  C2   O1   112.65  3.000
 FLN  C3   C2   O1   122.07  3.000
 FLN  C6'  C1'  C2'  119.11  3.000
 FLN  C6'  C1'  C2   120.17  3.000
 FLN  C2'  C1'  C2   120.73  3.000
 FLN  H2'  C2'  C3'  119.06  3.000
 FLN  H2'  C2'  C1'  120.74  3.000
 FLN  C3'  C2'  C1'  120.19  3.000
 FLN  H3'  C3'  C4'  120.14  3.000
 FLN  H3'  C3'  C2'  119.50  3.000
 FLN  C4'  C3'  C2'  120.36  3.000
 FLN  H4'  C4'  C5'  120.16  3.000
 FLN  H4'  C4'  C3'  120.11  3.000
 FLN  C5'  C4'  C3'  119.72  3.000
 FLN  H5'  C5'  C6'  119.61  3.000
 FLN  H5'  C5'  C4'  120.23  3.000
 FLN  C6'  C5'  C4'  120.16  3.000
 FLN  H6'  C6'  C5'  119.11  3.000
 FLN  H6'  C6'  C1'  120.43  3.000
 FLN  C5'  C6'  C1'  120.45  3.000
 FLN  H5   C5   C6   120.51  3.000
 FLN  H5   C5   C4A  118.99  3.000
 FLN  C6   C5   C4A  120.49  3.000
 FLN  H6   C6   C7   119.92  3.000
 FLN  H6   C6   C5   120.18  3.000
 FLN  C7   C6   C5   119.90  3.000
 FLN  H7   C7   C8   119.38  3.000
 FLN  H7   C7   C6   119.85  3.000
 FLN  C8   C7   C6   120.77  3.000
 FLN  H8   C8   C7   121.24  3.000
 FLN  H8   C8   C8A  120.10  3.000
 FLN  C7   C8   C8A  118.66  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
 FLN  CONST_01  C4   C4A  C8A  O1     0.00  0.0  0
 FLN  CONST_02  C5   C4A  C8A  O1   180.00  0.0  0
 FLN  CONST_03  C7   C8   C8A  O1   180.00  0.0  0
 FLN  CONST_04  C4   C3   C2   O1     0.00  0.0  0
 FLN  CONST_07  C3   C2   O1   C8A    0.00  0.0  0
 FLN  CONST_08  C1'  C2   O1   C8A  180.00  0.0  0
 FLN  CONST_09  C3   C4   C4A  C8A    0.00  0.0  0
 FLN  CONST_10  C6   C5   C4A  C8A    0.00  0.0  0
 FLN  CONST_11  C6   C7   C8   C8A    0.00  0.0  0
 FLN  CONST_12  C2   O1   C8A  C4A    0.00  0.0  0
 FLN  CONST_13  C7   C8   C8A  C4A    0.00  0.0  0
 FLN  CONST_14  C2   C3   C4   C4A    0.00  0.0  0
 FLN  CONST_15  C7   C6   C5   C4A    0.00  0.0  0
 FLN  CONST_16  C8   C8A  C4A  C4   180.00  0.0  0
 FLN  CONST_17  C6   C5   C4A  C4   180.00  0.0  0
 FLN  CONST_18  C1'  C2   C3   C4   180.00  0.0  0
 FLN  CONST_19  C5   C4A  C4   C3   180.00  0.0  0
 FLN  CONST_22  C8   C8A  O1   C2   180.00  0.0  0
 FLN  CONST_23  C3'  C2'  C1'  C2   180.00  0.0  0
 FLN  CONST_24  C5'  C6'  C1'  C2   180.00  0.0  0
 FLN  CONST_25  C4'  C3'  C2'  C1'    0.00  0.0  0
 FLN  CONST_26  C4'  C5'  C6'  C1'    0.00  0.0  0
 FLN  CONST_27  C5'  C6'  C1'  C2'    0.00  0.0  0
 FLN  CONST_28  C5'  C4'  C3'  C2'    0.00  0.0  0
 FLN  CONST_29  C6'  C1'  C2'  C3'    0.00  0.0  0
 FLN  CONST_30  C6'  C5'  C4'  C3'    0.00  0.0  0
 FLN  CONST_31  C8   C8A  C4A  C5     0.00  0.0  0
 FLN  CONST_32  C8   C7   C6   C5     0.00  0.0  0
 FLN  CONST_33  O4   C4   C4A  C8A  180.00  0.0  0
 FLN  CONST_34  O4   C4   C3   C2   180.00  0.0  0
 FLN  CONST_35  C5   C4A  C4   O4     0.00  0.0  0
 FLN  CONST_36  H8   C8   C8A  O1     0.00  0.0  0
 FLN  CONST_37  H3   C3   C2   O1   180.00  0.0  0
 FLN  CONST_38  H5   C5   C4A  C8A  180.00  0.0  0
 FLN  CONST_39  H7   C7   C8   C8A  180.00  0.0  0
 FLN  CONST_40  H6   C6   C5   C4A  180.00  0.0  0
 FLN  CONST_41  H2'  C2'  C1'  C2     0.00  0.0  0
 FLN  CONST_42  H6'  C6'  C1'  C2     0.00  0.0  0
 FLN  CONST_43  H3'  C3'  C2'  C1'  180.00  0.0  0
 FLN  CONST_44  H5'  C5'  C6'  C1'  180.00  0.0  0
 FLN  CONST_45  H4'  C4'  C3'  C2'  180.00  0.0  0

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
 FLN  plan-1  C2   0.020
 FLN  plan-1  C1'  0.020
 FLN  plan-1  C2'  0.020
 FLN  plan-1  C3'  0.020
 FLN  plan-1  C4'  0.020
 FLN  plan-1  C5'  0.020
 FLN  plan-1  C6'  0.020
 FLN  plan-1  H2'  0.020
 FLN  plan-1  H3'  0.020
 FLN  plan-1  H4'  0.020
 FLN  plan-1  H5'  0.020
 FLN  plan-1  H6'  0.020
 FLN  plan-2  O1   0.020
 FLN  plan-2  C8A  0.020
 FLN  plan-2  C4A  0.020
 FLN  plan-2  C4   0.020
 FLN  plan-2  C5   0.020
 FLN  plan-2  C6   0.020
 FLN  plan-2  C7   0.020
 FLN  plan-2  C8   0.020
 FLN  plan-2  H5   0.020
 FLN  plan-2  H6   0.020
 FLN  plan-2  H7   0.020
 FLN  plan-2  H8   0.020
 FLN  plan-3  C4A  0.020
 FLN  plan-3  C4   0.020
 FLN  plan-3  C3   0.020
 FLN  plan-3  O4   0.020

