# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 00:38:49 2022
#   Inital geometry file: a 52 line input string
#   Ligand name: 5-fluoranylpyridine-2,4-dicarboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1cc(C(O)=O)c(F)cn1
#
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
 U4Q  U4Q  '5-fluoranylpyridine-2,4-dicarboxylic acid'  ligand  15  13  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_U4Q
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
 U4Q  C10   C  CR6    0   0.416  12.4801  -3.6647  -20.3902
 U4Q  C02   C  C      0   0.387   8.9617  -3.4392  -22.7438
 U4Q  C04   C  CR6    0   0.030  10.2327  -3.5270  -21.8897
 U4Q  C05   C  CR16   0  -0.335  10.3739  -4.5323  -20.9383
 U4Q  C06   C  CR6    0  -0.139  11.5101  -4.6204  -20.1402
 U4Q  C07   C  C      0   0.391  11.6269  -5.6981  -19.0607
 U4Q  C12   C  CR16   0  -0.234  12.2959  -2.7003  -21.3657
 U4Q  F11   F  F      0  -0.303  13.6451  -3.6622  -19.7253
 U4Q  N13   N  N      0  -0.401  11.1939  -2.6265  -22.0936
 U4Q  O01   O  OC    -1  -0.584   8.0767  -4.2766  -22.4796
 U4Q  O03   O  O      0  -0.586   8.9322  -2.5529  -23.6124
 U4Q  O08   O  OC    -1  -0.578  12.1294  -5.3396  -17.9834
 U4Q  O09   O  O      0  -0.580  11.1782  -6.8133  -19.3726
 U4Q  H051  H  HCR6   0   0.252   9.5806  -5.2545  -20.8084
 U4Q  H121  H  HCR6   0   0.263  13.0747  -1.9666  -21.5528

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
 U4Q  O03  C02   deloc     1.241  0.020  1.241
 U4Q  C02  O01   deloc     1.247  0.020  1.247
 U4Q  C02  C04   single    1.534  0.020  1.534
 U4Q  N13  C04   aromatic  1.333  0.020  1.333
 U4Q  N13  C12   aromatic  1.323  0.020  1.323
 U4Q  C04  C05   aromatic  1.391  0.020  1.391
 U4Q  C12  C10   aromatic  1.384  0.020  1.384
 U4Q  C05  C06   aromatic  1.391  0.020  1.391
 U4Q  C10  C06   aromatic  1.384  0.020  1.384
 U4Q  C10  F11   single    1.341  0.020  1.341
 U4Q  C06  C07   single    1.530  0.020  1.530
 U4Q  O09  C07   deloc     1.242  0.020  1.242
 U4Q  C07  O08   deloc     1.242  0.020  1.242
 U4Q  C05  H051  single    0.930  0.020  1.080
 U4Q  C12  H121  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
 U4Q  F11   C10  C12  117.63  3.000
 U4Q  F11   C10  C06  121.35  3.000
 U4Q  C12   C10  C06  120.99  3.000
 U4Q  O03   C02  O01  127.66  3.000
 U4Q  O01   C02  C04  115.58  3.000
 U4Q  O03   C02  C04  116.76  3.000
 U4Q  N13   C04  C05  121.31  3.000
 U4Q  C05   C04  C02  120.41  3.000
 U4Q  N13   C04  C02  118.27  3.000
 U4Q  H051  C05  C06  119.23  3.000
 U4Q  H051  C05  C04  119.38  3.000
 U4Q  C06   C05  C04  121.39  3.000
 U4Q  C07   C06  C05  120.78  3.000
 U4Q  C07   C06  C10  124.07  3.000
 U4Q  C05   C06  C10  115.15  3.000
 U4Q  O09   C07  O08  128.57  3.000
 U4Q  O08   C07  C06  116.09  3.000
 U4Q  O09   C07  C06  115.32  3.000
 U4Q  H121  C12  N13  117.70  3.000
 U4Q  H121  C12  C10  119.78  3.000
 U4Q  N13   C12  C10  122.53  3.000
 U4Q  C12   N13  C04  118.61  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
 U4Q  CONST_01  C04   N13  C12  C10     0.00   0.0  0
 U4Q  CONST_02  C04   C05  C06  C10     0.00   0.0  0
 U4Q  CONST_03  C12   N13  C04  C05     0.00   0.0  0
 U4Q  CONST_04  C12   C10  C06  C05     0.00   0.0  0
 U4Q  CONST_05  N13   C04  C05  C06     0.00   0.0  0
 U4Q  CONST_06  N13   C12  C10  C06     0.00   0.0  0
 U4Q  CONST_07  C12   N13  C04  C02   180.00   0.0  0
 U4Q  CONST_08  C06   C05  C04  C02   180.00   0.0  0
 U4Q  CONST_09  C07   C06  C05  C04   180.00   0.0  0
 U4Q  CONST_10  F11   C10  C06  C05   180.00   0.0  0
 U4Q  CONST_11  C12   C10  C06  C07   180.00   0.0  0
 U4Q  CONST_12  N13   C12  C10  F11   180.00   0.0  0
 U4Q  CONST_13  H051  C05  C06  C10   180.00   0.0  0
 U4Q  CONST_14  H121  C12  N13  C04   180.00   0.0  0
 U4Q  Var_01    O09   C07  C06  C10  -141.76  30.0  2
 U4Q  Var_02    O03   C02  C04  C05  -176.87  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
 U4Q  plan-1  C10   0.020
 U4Q  plan-1  C02   0.020
 U4Q  plan-1  C04   0.020
 U4Q  plan-1  C05   0.020
 U4Q  plan-1  C06   0.020
 U4Q  plan-1  C07   0.020
 U4Q  plan-1  C12   0.020
 U4Q  plan-1  F11   0.020
 U4Q  plan-1  N13   0.020
 U4Q  plan-1  H051  0.020
 U4Q  plan-1  H121  0.020
 U4Q  plan-2  C02   0.020
 U4Q  plan-2  C04   0.020
 U4Q  plan-2  O01   0.020
 U4Q  plan-2  O03   0.020
 U4Q  plan-3  C06   0.020
 U4Q  plan-3  C07   0.020
 U4Q  plan-3  O08   0.020
 U4Q  plan-3  O09   0.020

