# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May 21 15:08:03 2020
#   Inital geometry file: a 61 line input string
#   Ligand name: 5-(2-fluorophenyl)-1,3-oxazole-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ncoc1c2ccccc2F
#
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
 P60  P60  '5-(2-fluorophenyl)-1,3-oxazole-4-carboxylic acid'  ligand  21  15  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_P60
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
 P60  C01   C  CR16  0  -0.262   2.5258  -1.5468   0.9607
 P60  C02   C  CR16  0  -0.233   3.4903  -0.8558   0.2378
 P60  C03   C  CR16  0  -0.405   3.1470   0.2748  -0.4887
 P60  C04   C  CR6   0   0.547   1.8327   0.6948  -0.4754
 P60  C05   C  CR6   0  -0.227   0.8430   0.0266   0.2357
 P60  C06   C  CR16  0  -0.243   1.2127  -1.1079   0.9580
 P60  C07   C  CR5   0   0.411  -0.5330   0.5049   0.2356
 P60  C08   C  CR5   0  -0.029  -1.7536  -0.0541   0.0061
 P60  C09   C  C     0   0.461  -2.0473  -1.4238  -0.4311
 P60  O10   O  O     0  -0.429  -1.1989  -2.2491  -0.6660
 P60  O11   O  OH1   0  -0.585  -3.3475  -1.6367  -0.5453
 P60  N12   N  N     0  -0.399  -2.7289   0.9019   0.1898
 P60  C13   C  CR15  0   0.166  -2.0860   1.9627   0.5051
 P60  O14   O  O     0  -0.383  -0.7564   1.7964   0.5525
 P60  F15   F  F     0  -0.297   1.4923   1.7758  -1.1879
 P60  H01   H  HCR6  0   0.270   2.7974  -2.4253   1.5293
 P60  H02   H  HCR6  0   0.277   4.5169  -1.1959   0.2373
 P60  H03   H  HCR6  0   0.288   3.8839   0.8210  -1.0624
 P60  H06   H  HCR6  0   0.272   0.4664  -1.6353   1.5353
 P60  HO11  H  HOH1  0   0.491  -3.5066  -2.5469  -0.8377
 P60  H13   H  HCR5  0   0.309  -2.4745   2.9440   0.7289

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
 P60  C01  C06   aromatic  1.384  0.020  1.384
 P60  C01  C02   aromatic  1.389  0.020  1.389
 P60  C01  H01   single    0.930  0.020  1.080
 P60  C02  C03   aromatic  1.387  0.020  1.387
 P60  C02  H02   single    0.930  0.020  1.080
 P60  C03  C04   aromatic  1.380  0.020  1.380
 P60  C03  H03   single    0.930  0.020  1.080
 P60  C05  C04   aromatic  1.390  0.020  1.390
 P60  C04  F15   single    1.339  0.020  1.339
 P60  C06  C05   aromatic  1.395  0.020  1.395
 P60  C05  C07   single    1.457  0.020  1.457
 P60  C06  H06   single    0.930  0.020  1.080
 P60  O14  C07   aromatic  1.348  0.020  1.348
 P60  C07  C08   aromatic  1.362  0.020  1.362
 P60  N12  C08   aromatic  1.378  0.020  1.378
 P60  C08  C09   single    1.468  0.020  1.468
 P60  O10  C09   double    1.207  0.020  1.207
 P60  C09  O11   single    1.322  0.020  1.322
 P60  O11  HO11  single    0.850  0.020  0.980
 P60  C13  N12   aromatic  1.280  0.020  1.280
 P60  O14  C13   aromatic  1.341  0.020  1.341
 P60  C13  H13   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
 P60  H01   C01  C06  119.79  3.000
 P60  H01   C01  C02  120.22  3.000
 P60  C06   C01  C02  119.99  3.000
 P60  H02   C02  C03  119.41  3.000
 P60  H02   C02  C01  120.19  3.000
 P60  C03   C02  C01  120.40  3.000
 P60  H03   C03  C04  120.02  3.000
 P60  H03   C03  C02  121.37  3.000
 P60  C04   C03  C02  118.61  3.000
 P60  F15   C04  C05  118.65  3.000
 P60  F15   C04  C03  118.87  3.000
 P60  C05   C04  C03  122.48  3.000
 P60  C07   C05  C06  121.17  3.000
 P60  C07   C05  C04  120.98  3.000
 P60  C06   C05  C04  117.85  3.000
 P60  H06   C06  C05  119.37  3.000
 P60  H06   C06  C01  119.94  3.000
 P60  C05   C06  C01  120.68  3.000
 P60  O14   C07  C08  106.51  3.000
 P60  C08   C07  C05  135.38  3.000
 P60  O14   C07  C05  118.10  3.000
 P60  N12   C08  C09  123.07  3.000
 P60  C09   C08  C07  127.78  3.000
 P60  N12   C08  C07  109.09  3.000
 P60  O11   C09  O10  124.36  3.000
 P60  O11   C09  C08  111.88  3.000
 P60  O10   C09  C08  123.75  3.000
 P60  HO11  O11  C09  109.79  3.000
 P60  C13   N12  C08  104.62  3.000
 P60  H13   C13  O14  117.56  3.000
 P60  H13   C13  N12  128.61  3.000
 P60  O14   C13  N12  113.83  3.000
 P60  C13   O14  C07  105.95  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
 P60  CONST_01  C04   C05  C06  C01    0.00   0.0  0
 P60  CONST_02  C07   C05  C06  C01  180.00   0.0  0
 P60  CONST_03  C04   C03  C02  C01    0.00   0.0  0
 P60  CONST_04  C05   C06  C01  C02    0.00   0.0  0
 P60  CONST_05  C05   C04  C03  C02    0.00   0.0  0
 P60  CONST_06  C06   C01  C02  C03    0.00   0.0  0
 P60  CONST_07  C06   C05  C04  C03    0.00   0.0  0
 P60  CONST_08  C07   C05  C04  C03  180.00   0.0  0
 P60  CONST_11  C13   O14  C07  C05  180.00   0.0  0
 P60  CONST_12  N12   C08  C07  C05  180.00   0.0  0
 P60  CONST_15  N12   C13  O14  C07    0.00   0.0  0
 P60  CONST_16  C13   N12  C08  C07    0.00   0.0  0
 P60  CONST_17  C13   O14  C07  C08    0.00   0.0  0
 P60  CONST_18  O14   C13  N12  C08    0.00   0.0  0
 P60  CONST_19  O14   C07  C08  N12    0.00   0.0  0
 P60  CONST_20  F15   C04  C03  C02  180.00   0.0  0
 P60  CONST_21  C09   C08  C07  C05    0.00   0.0  0
 P60  CONST_22  F15   C04  C05  C06  180.00   0.0  0
 P60  CONST_23  F15   C04  C05  C07    0.00   0.0  0
 P60  CONST_24  O14   C07  C08  C09  180.00   0.0  0
 P60  CONST_25  C13   N12  C08  C09  180.00   0.0  0
 P60  CONST_26  H03   C03  C02  C01  180.00   0.0  0
 P60  CONST_27  H06   C06  C01  C02  180.00   0.0  0
 P60  CONST_28  H01   C01  C02  C03  180.00   0.0  0
 P60  CONST_29  H02   C02  C03  C04  180.00   0.0  0
 P60  CONST_30  H13   C13  O14  C07  180.00   0.0  0
 P60  CONST_31  HO11  O11  C09  C08  180.00   0.0  0
 P60  Var_01    O10   C09  C08  C07   -1.04  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
 P60  plan-1  C05   0.020
 P60  plan-1  C07   0.020
 P60  plan-1  C08   0.020
 P60  plan-1  C09   0.020
 P60  plan-1  N12   0.020
 P60  plan-1  C13   0.020
 P60  plan-1  O14   0.020
 P60  plan-1  H13   0.020
 P60  plan-2  C01   0.020
 P60  plan-2  C02   0.020
 P60  plan-2  C03   0.020
 P60  plan-2  C04   0.020
 P60  plan-2  C05   0.020
 P60  plan-2  C06   0.020
 P60  plan-2  C07   0.020
 P60  plan-2  F15   0.020
 P60  plan-2  H01   0.020
 P60  plan-2  H02   0.020
 P60  plan-2  H03   0.020
 P60  plan-2  H06   0.020
 P60  plan-3  C08   0.020
 P60  plan-3  C09   0.020
 P60  plan-3  O10   0.020
 P60  plan-3  O11   0.020
 P60  plan-3  HO11  0.020

