# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:11:00 2022
#   Inital geometry file: a 80 line input string
#   Ligand name: 2-(4-fluorophenyl)-4H-chromen-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc(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
 20D  20D  2-(4-fluorophenyl)-4H-chromen-4-one  ligand  27  18  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_20D
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
 20D  CAJ  C  CR16  0  -0.526  -0.4448   1.5843   0.2129
 20D  CAG  C  CR6   0   0.462  -1.8795   1.7513   0.2276
 20D  OAK  O  O     0  -0.443  -2.4295   2.8351   0.3761
 20D  CAF  C  CR66  0  -0.130  -2.6322   0.5005   0.0623
 20D  CAA  C  CR16  0  -0.292  -4.0305   0.4708   0.0748
 20D  CAB  C  CR16  0  -0.245  -4.7059  -0.7204  -0.0772
 20D  CAC  C  CR16  0  -0.249  -3.9916  -1.9101  -0.2451
 20D  CAD  C  CR16  0  -0.329  -2.6120  -1.9088  -0.2599
 20D  CAE  C  CR66  0   0.372  -1.9444  -0.6977  -0.1045
 20D  OAH  O  O     0  -0.464  -0.5924  -0.7399  -0.1313
 20D  CAI  C  CR6   0   0.413   0.1299   0.3747   0.0295
 20D  CAL  C  CR6   0   0.013   1.5735   0.1195  -0.0003
 20D  CAM  C  CR16  0  -0.256   2.0827  -1.1453   0.3022
 20D  CAN  C  CR16  0  -0.397   3.4477  -1.3780   0.2968
 20D  CAO  C  CR6   0   0.535   4.2979  -0.3368  -0.0226
 20D  FAR  F  F     0  -0.305   5.6173  -0.5562  -0.0315
 20D  CAP  C  CR16  0  -0.394   3.8285   0.9249  -0.3383
 20D  CAQ  C  CR16  0  -0.283   2.4630   1.1451  -0.3260
 20D  H1   H  HCR6  0   0.281   0.1786   2.4531   0.3707
 20D  H2   H  HCR6  0   0.271  -4.5739   1.3968   0.2078
 20D  H3   H  HCR6  0   0.269  -5.7870  -0.7377  -0.0669
 20D  H4   H  HCR6  0   0.277  -4.5226  -2.8448  -0.3666
 20D  H5   H  HCR6  0   0.285  -2.0513  -2.8250  -0.3916
 20D  H6   H  HCR6  0   0.277   1.4228  -1.9616   0.5605
 20D  H7   H  HCR6  0   0.291   3.8414  -2.3551   0.5421
 20D  H8   H  HCR6  0   0.291   4.5151   1.7194  -0.5983
 20D  H9   H  HCR6  0   0.277   2.0955   2.1258  -0.5960

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
 20D  FAR  CAO  single    1.338  0.020  1.338
 20D  CAO  CAP  aromatic  1.383  0.020  1.383
 20D  CAO  CAN  aromatic  1.382  0.020  1.382
 20D  CAP  CAQ  aromatic  1.383  0.020  1.383
 20D  CAN  CAM  aromatic  1.385  0.020  1.385
 20D  CAQ  CAL  aromatic  1.396  0.020  1.396
 20D  CAM  CAL  aromatic  1.397  0.020  1.397
 20D  CAL  CAI  single    1.466  0.020  1.466
 20D  CAI  OAH  single    1.338  0.020  1.338
 20D  CAI  CAJ  double    1.352  0.020  1.352
 20D  OAH  CAE  single    1.353  0.020  1.353
 20D  CAJ  CAG  single    1.445  0.020  1.445
 20D  CAE  CAD  aromatic  1.392  0.020  1.392
 20D  CAE  CAF  aromatic  1.392  0.020  1.392
 20D  CAD  CAC  aromatic  1.380  0.020  1.380
 20D  CAG  CAF  single    1.469  0.020  1.469
 20D  CAG  OAK  double    1.224  0.020  1.224
 20D  CAF  CAA  aromatic  1.399  0.020  1.399
 20D  CAC  CAB  aromatic  1.398  0.020  1.398
 20D  CAA  CAB  aromatic  1.378  0.020  1.378
 20D  CAJ  H1   single    0.930  0.020  1.080
 20D  CAA  H2   single    0.930  0.020  1.080
 20D  CAB  H3   single    0.930  0.020  1.080
 20D  CAC  H4   single    0.930  0.020  1.080
 20D  CAD  H5   single    0.930  0.020  1.080
 20D  CAM  H6   single    0.930  0.020  1.080
 20D  CAN  H7   single    0.930  0.020  1.080
 20D  CAP  H8   single    0.930  0.020  1.080
 20D  CAQ  H9   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
 20D  H1   CAJ  CAI  119.60  3.000
 20D  H1   CAJ  CAG  118.58  3.000
 20D  CAI  CAJ  CAG  121.81  3.000
 20D  CAF  CAG  OAK  122.49  3.000
 20D  OAK  CAG  CAJ  123.34  3.000
 20D  CAF  CAG  CAJ  114.16  3.000
 20D  CAE  CAF  CAA  118.48  3.000
 20D  CAA  CAF  CAG  121.95  3.000
 20D  CAE  CAF  CAG  119.56  3.000
 20D  H2   CAA  CAB  120.49  3.000
 20D  H2   CAA  CAF  119.02  3.000
 20D  CAB  CAA  CAF  120.49  3.000
 20D  H3   CAB  CAC  119.90  3.000
 20D  H3   CAB  CAA  120.19  3.000
 20D  CAC  CAB  CAA  119.91  3.000
 20D  H4   CAC  CAD  119.37  3.000
 20D  H4   CAC  CAB  119.87  3.000
 20D  CAD  CAC  CAB  120.76  3.000
 20D  H5   CAD  CAE  120.12  3.000
 20D  H5   CAD  CAC  121.24  3.000
 20D  CAE  CAD  CAC  118.64  3.000
 20D  OAH  CAE  CAD  116.74  3.000
 20D  CAD  CAE  CAF  121.71  3.000
 20D  OAH  CAE  CAF  121.54  3.000
 20D  CAI  OAH  CAE  120.74  3.000
 20D  CAL  CAI  OAH  112.58  3.000
 20D  OAH  CAI  CAJ  122.17  3.000
 20D  CAL  CAI  CAJ  125.24  3.000
 20D  CAQ  CAL  CAM  118.91  3.000
 20D  CAM  CAL  CAI  120.81  3.000
 20D  CAQ  CAL  CAI  120.27  3.000
 20D  H6   CAM  CAN  118.41  3.000
 20D  H6   CAM  CAL  120.87  3.000
 20D  CAN  CAM  CAL  120.72  3.000
 20D  H7   CAN  CAO  120.61  3.000
 20D  H7   CAN  CAM  120.65  3.000
 20D  CAO  CAN  CAM  118.74  3.000
 20D  CAP  CAO  FAR  118.88  3.000
 20D  CAP  CAO  CAN  122.11  3.000
 20D  FAR  CAO  CAN  119.01  3.000
 20D  H8   CAP  CAQ  120.78  3.000
 20D  H8   CAP  CAO  120.64  3.000
 20D  CAQ  CAP  CAO  118.58  3.000
 20D  H9   CAQ  CAP  118.53  3.000
 20D  H9   CAQ  CAL  120.52  3.000
 20D  CAP  CAQ  CAL  120.93  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
 20D  CONST_01  CAC  CAD  CAE  CAF    0.00   0.0  0
 20D  CONST_02  CAC  CAB  CAA  CAF    0.00   0.0  0
 20D  CONST_03  CAD  CAE  CAF  CAA    0.00   0.0  0
 20D  CONST_04  CAD  CAC  CAB  CAA    0.00   0.0  0
 20D  CONST_05  CAE  CAD  CAC  CAB    0.00   0.0  0
 20D  CONST_06  CAE  CAF  CAA  CAB    0.00   0.0  0
 20D  CONST_07  CAO  CAP  CAQ  CAL    0.00   0.0  0
 20D  CONST_08  CAO  CAN  CAM  CAL    0.00   0.0  0
 20D  CONST_09  CAP  CAO  CAN  CAM    0.00   0.0  0
 20D  CONST_10  CAP  CAQ  CAL  CAM    0.00   0.0  0
 20D  CONST_11  CAQ  CAP  CAO  CAN    0.00   0.0  0
 20D  CONST_12  CAQ  CAL  CAM  CAN    0.00   0.0  0
 20D  CONST_13  CAP  CAQ  CAL  CAI  180.00   0.0  0
 20D  CONST_14  CAN  CAM  CAL  CAI  180.00   0.0  0
 20D  CONST_15  FAR  CAO  CAN  CAM  180.00   0.0  0
 20D  CONST_16  CAQ  CAP  CAO  FAR  180.00   0.0  0
 20D  CONST_17  H2   CAA  CAF  CAG    0.00   0.0  0
 20D  CONST_18  H5   CAD  CAE  CAF  180.00   0.0  0
 20D  CONST_19  H3   CAB  CAA  CAF  180.00   0.0  0
 20D  CONST_20  H4   CAC  CAB  CAA  180.00   0.0  0
 20D  CONST_21  H9   CAQ  CAL  CAI    0.00   0.0  0
 20D  CONST_22  H6   CAM  CAL  CAI    0.00   0.0  0
 20D  CONST_23  H8   CAP  CAQ  CAL  180.00   0.0  0
 20D  CONST_24  H7   CAN  CAM  CAL  180.00   0.0  0
 20D  Var_01    CAQ  CAL  CAI  CAJ  -23.70  30.0  2
 20D  Var_02    CAE  CAF  CAG  CAJ   -0.72  30.0  1
 20D  Var_03    CAL  CAI  CAJ  CAG  179.93  30.0  1
 20D  Var_04    CAI  CAJ  CAG  CAF    1.48  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
 20D  plan-1  CAI  0.020
 20D  plan-1  CAL  0.020
 20D  plan-1  CAM  0.020
 20D  plan-1  CAN  0.020
 20D  plan-1  CAO  0.020
 20D  plan-1  FAR  0.020
 20D  plan-1  CAP  0.020
 20D  plan-1  CAQ  0.020
 20D  plan-1  H6   0.020
 20D  plan-1  H7   0.020
 20D  plan-1  H8   0.020
 20D  plan-1  H9   0.020
 20D  plan-2  CAG  0.020
 20D  plan-2  CAF  0.020
 20D  plan-2  CAA  0.020
 20D  plan-2  CAB  0.020
 20D  plan-2  CAC  0.020
 20D  plan-2  CAD  0.020
 20D  plan-2  CAE  0.020
 20D  plan-2  OAH  0.020
 20D  plan-2  H2   0.020
 20D  plan-2  H3   0.020
 20D  plan-2  H4   0.020
 20D  plan-2  H5   0.020
 20D  plan-3  CAJ  0.020
 20D  plan-3  CAG  0.020
 20D  plan-3  OAK  0.020
 20D  plan-3  CAF  0.020

