# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 03:53:06 2020
#   Inital geometry file: a 80 line input string
#   Ligand name: 6-fluoro-2-phenyl-4H-chromen-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc2OC(=CC(=O)c2c1)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
 1V4  1V4  6-fluoro-2-phenyl-4H-chromen-4-one  ligand  27  18  .  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_1V4
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
 1V4  CAB  C  CR16  0  -0.534   0.4792   1.5902  -0.0210
 1V4  CAD  C  CR6   0   0.478  -0.9436   1.8295  -0.0183
 1V4  OAI  O  O     0  -0.440  -1.4421   2.9474  -0.0308
 1V4  CAC  C  CR66  0  -0.115  -1.7598   0.6072  -0.0005
 1V4  CAG  C  CR16  0  -0.466  -3.1560   0.6613   0.0039
 1V4  CAK  C  CR6   0   0.555  -3.8629  -0.5129   0.0215
 1V4  F1   F  F     0  -0.309  -5.2020  -0.4740   0.0276
 1V4  CAL  C  CR16  0  -0.406  -3.2367  -1.7557   0.0338
 1V4  CAJ  C  CR16  0  -0.309  -1.8603  -1.8174   0.0279
 1V4  CAF  C  CR66  0   0.366  -1.1303  -0.6318   0.0111
 1V4  OAE  O  O     0  -0.469   0.2155  -0.7434   0.0065
 1V4  CAA  C  CR6   0   0.432   0.9989   0.3405  -0.0088
 1V4  CAH  C  CR6   0   0.021   2.4286  -0.0003  -0.0120
 1V4  CAN  C  CR16  0  -0.273   2.8431  -1.3350  -0.0286
 1V4  CAP  C  CR16  0  -0.236   4.1931  -1.6509  -0.0328
 1V4  CAR  C  CR16  0  -0.252   5.1488  -0.6454  -0.0203
 1V4  CAQ  C  CR16  0  -0.232   4.7456   0.6841  -0.0029
 1V4  CAO  C  CR16  0  -0.319   3.3994   1.0049   0.0015
 1V4  H1   H  HCR6  0   0.284   1.1350   2.4482  -0.0351
 1V4  H2   H  HCR6  0   0.292  -3.6627   1.6175  -0.0057
 1V4  H3   H  HCR6  0   0.300  -3.8263  -2.6625   0.0488
 1V4  H4   H  HCR6  0   0.297  -1.3506  -2.7717   0.0372
 1V4  H5   H  HCR6  0   0.268   2.1222  -2.1396  -0.0397
 1V4  H6   H  HCR6  0   0.267   4.4951  -2.6897  -0.0467
 1V4  H7   H  HCR6  0   0.268   6.2020  -0.8933  -0.0239
 1V4  H8   H  HCR6  0   0.269   5.4820   1.4760   0.0085
 1V4  H9   H  HCR6  0   0.265   3.1169   2.0483   0.0173

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
 1V4  CAR  CAP  aromatic  1.387  0.020  1.387
 1V4  CAR  CAQ  aromatic  1.389  0.020  1.389
 1V4  CAP  CAN  aromatic  1.387  0.020  1.387
 1V4  CAQ  CAO  aromatic  1.384  0.020  1.384
 1V4  CAN  CAH  aromatic  1.398  0.020  1.398
 1V4  CAO  CAH  aromatic  1.398  0.020  1.398
 1V4  CAH  CAA  single    1.470  0.020  1.470
 1V4  CAA  OAE  single    1.337  0.020  1.337
 1V4  CAA  CAB  double    1.353  0.020  1.353
 1V4  OAE  CAF  single    1.350  0.020  1.350
 1V4  CAB  CAD  single    1.443  0.020  1.443
 1V4  CAF  CAJ  aromatic  1.392  0.020  1.392
 1V4  CAF  CAC  aromatic  1.390  0.020  1.390
 1V4  CAJ  CAL  aromatic  1.378  0.020  1.378
 1V4  CAD  CAC  single    1.470  0.020  1.470
 1V4  CAD  OAI  double    1.224  0.020  1.224
 1V4  CAC  CAG  aromatic  1.397  0.020  1.397
 1V4  CAL  CAK  aromatic  1.392  0.020  1.392
 1V4  CAG  CAK  aromatic  1.371  0.020  1.371
 1V4  CAK  F1   single    1.340  0.020  1.340
 1V4  CAB  H1   single    0.930  0.020  1.080
 1V4  CAG  H2   single    0.930  0.020  1.080
 1V4  CAL  H3   single    0.930  0.020  1.080
 1V4  CAJ  H4   single    0.930  0.020  1.080
 1V4  CAN  H5   single    0.930  0.020  1.080
 1V4  CAP  H6   single    0.930  0.020  1.080
 1V4  CAR  H7   single    0.930  0.020  1.080
 1V4  CAQ  H8   single    0.930  0.020  1.080
 1V4  CAO  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
 1V4  H1   CAB  CAA  120.03  3.000
 1V4  H1   CAB  CAD  117.84  3.000
 1V4  CAA  CAB  CAD  122.13  3.000
 1V4  CAC  CAD  OAI  122.24  3.000
 1V4  OAI  CAD  CAB  123.58  3.000
 1V4  CAC  CAD  CAB  114.18  3.000
 1V4  CAF  CAC  CAG  119.15  3.000
 1V4  CAG  CAC  CAD  121.51  3.000
 1V4  CAF  CAC  CAD  119.34  3.000
 1V4  H2   CAG  CAK  121.04  3.000
 1V4  H2   CAG  CAC  120.14  3.000
 1V4  CAK  CAG  CAC  118.83  3.000
 1V4  CAL  CAK  F1   118.40  3.000
 1V4  F1   CAK  CAG  119.38  3.000
 1V4  CAL  CAK  CAG  122.22  3.000
 1V4  H3   CAL  CAJ  120.47  3.000
 1V4  H3   CAL  CAK  120.23  3.000
 1V4  CAJ  CAL  CAK  119.30  3.000
 1V4  H4   CAJ  CAF  120.28  3.000
 1V4  H4   CAJ  CAL  120.67  3.000
 1V4  CAF  CAJ  CAL  119.05  3.000
 1V4  OAE  CAF  CAJ  116.88  3.000
 1V4  CAJ  CAF  CAC  121.45  3.000
 1V4  OAE  CAF  CAC  121.67  3.000
 1V4  CAA  OAE  CAF  121.12  3.000
 1V4  CAH  CAA  OAE  112.45  3.000
 1V4  OAE  CAA  CAB  121.56  3.000
 1V4  CAH  CAA  CAB  125.99  3.000
 1V4  CAO  CAH  CAN  118.75  3.000
 1V4  CAO  CAH  CAA  120.59  3.000
 1V4  CAN  CAH  CAA  120.66  3.000
 1V4  H5   CAN  CAP  118.68  3.000
 1V4  H5   CAN  CAH  120.90  3.000
 1V4  CAP  CAN  CAH  120.42  3.000
 1V4  H6   CAP  CAR  120.24  3.000
 1V4  H6   CAP  CAN  119.38  3.000
 1V4  CAR  CAP  CAN  120.37  3.000
 1V4  H7   CAR  CAQ  120.12  3.000
 1V4  H7   CAR  CAP  120.29  3.000
 1V4  CAQ  CAR  CAP  119.58  3.000
 1V4  H8   CAQ  CAO  119.51  3.000
 1V4  H8   CAQ  CAR  120.21  3.000
 1V4  CAO  CAQ  CAR  120.28  3.000
 1V4  H9   CAO  CAQ  118.55  3.000
 1V4  H9   CAO  CAH  120.85  3.000
 1V4  CAQ  CAO  CAH  120.59  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
 1V4  CONST_01  CAL  CAJ  CAF  CAC     0.00   0.0  0
 1V4  CONST_02  CAL  CAK  CAG  CAC     0.00   0.0  0
 1V4  CONST_03  CAJ  CAF  CAC  CAG     0.00   0.0  0
 1V4  CONST_04  CAJ  CAL  CAK  CAG     0.00   0.0  0
 1V4  CONST_05  CAF  CAJ  CAL  CAK     0.00   0.0  0
 1V4  CONST_06  CAF  CAC  CAG  CAK     0.00   0.0  0
 1V4  CONST_07  CAR  CAP  CAN  CAH     0.00   0.0  0
 1V4  CONST_08  CAR  CAQ  CAO  CAH     0.00   0.0  0
 1V4  CONST_09  CAQ  CAR  CAP  CAN     0.00   0.0  0
 1V4  CONST_10  CAQ  CAO  CAH  CAN     0.00   0.0  0
 1V4  CONST_11  CAO  CAQ  CAR  CAP     0.00   0.0  0
 1V4  CONST_12  CAO  CAH  CAN  CAP     0.00   0.0  0
 1V4  CONST_13  CAP  CAN  CAH  CAA   180.00   0.0  0
 1V4  CONST_14  CAQ  CAO  CAH  CAA   180.00   0.0  0
 1V4  CONST_15  F1   CAK  CAG  CAC   180.00   0.0  0
 1V4  CONST_16  CAJ  CAL  CAK  F1    180.00   0.0  0
 1V4  CONST_17  H2   CAG  CAC  CAD     0.00   0.0  0
 1V4  CONST_18  H4   CAJ  CAF  CAC   180.00   0.0  0
 1V4  CONST_19  H3   CAL  CAK  CAG   180.00   0.0  0
 1V4  CONST_20  H5   CAN  CAH  CAA     0.00   0.0  0
 1V4  CONST_21  H9   CAO  CAH  CAA     0.00   0.0  0
 1V4  CONST_22  H6   CAP  CAN  CAH   180.00   0.0  0
 1V4  CONST_23  H8   CAQ  CAO  CAH   180.00   0.0  0
 1V4  CONST_24  H7   CAR  CAP  CAN   180.00   0.0  0
 1V4  Var_01    CAN  CAH  CAA  CAB  -178.55  30.0  2
 1V4  Var_02    CAF  CAC  CAD  CAB    -0.03  30.0  1
 1V4  Var_03    CAH  CAA  CAB  CAD   179.92  30.0  1
 1V4  Var_04    CAA  CAB  CAD  CAC     0.03  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
 1V4  plan-1  CAA  0.020
 1V4  plan-1  CAH  0.020
 1V4  plan-1  CAN  0.020
 1V4  plan-1  CAP  0.020
 1V4  plan-1  CAR  0.020
 1V4  plan-1  CAQ  0.020
 1V4  plan-1  CAO  0.020
 1V4  plan-1  H5   0.020
 1V4  plan-1  H6   0.020
 1V4  plan-1  H7   0.020
 1V4  plan-1  H8   0.020
 1V4  plan-1  H9   0.020
 1V4  plan-2  CAD  0.020
 1V4  plan-2  CAC  0.020
 1V4  plan-2  CAG  0.020
 1V4  plan-2  CAK  0.020
 1V4  plan-2  F1   0.020
 1V4  plan-2  CAL  0.020
 1V4  plan-2  CAJ  0.020
 1V4  plan-2  CAF  0.020
 1V4  plan-2  OAE  0.020
 1V4  plan-2  H2   0.020
 1V4  plan-2  H3   0.020
 1V4  plan-2  H4   0.020
 1V4  plan-3  CAB  0.020
 1V4  plan-3  CAD  0.020
 1V4  plan-3  OAI  0.020
 1V4  plan-3  CAC  0.020

