# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 01:37:33 2022
#   Inital geometry file: a 52 line input string
#   Ligand name: 3-fluoranylpyridine-2,4-dicarboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccnc(C(O)=O)c1F
#
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
 U4B  U4B  '3-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_U4B
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
 U4B  C02   C  C      0   0.393  58.8717  17.3635  12.3592
 U4B  C04   C  CR6    0  -0.150  58.7467  17.2158  13.8784
 U4B  C05   C  CR16   0  -0.344  59.7927  16.6695  14.6194
 U4B  C06   C  CR16   0  -0.095  59.6753  16.5572  15.9922
 U4B  C08   C  CR6    0  -0.078  57.5706  17.4490  15.9930
 U4B  C09   C  C      0   0.379  56.3549  17.8954  16.8045
 U4B  C12   C  CR6    0   0.442  57.6408  17.6083  14.6123
 U4B  F13   F  F      0  -0.300  56.5587  18.0902  13.9836
 U4B  N07   N  N      0  -0.421  58.5894  16.9225  16.6649
 U4B  O01   O  OC    -1  -0.575  58.3608  18.3755  11.8549
 U4B  O03   O  O      0  -0.582  59.5002  16.4530  11.7931
 U4B  O10   O  O      0  -0.588  56.0173  19.0820  16.6533
 U4B  O11   O  OC    -1  -0.586  55.8553  17.0347  17.5466
 U4B  H051  H  HCR6   0   0.257  60.6913  16.3313  14.1214
 U4B  H061  H  HCR6   0   0.250  60.4890  16.1412  16.5768

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
 U4B  O03  C02   deloc     1.243  0.020  1.243
 U4B  O01  C02   deloc     1.241  0.020  1.241
 U4B  C02  C04   single    1.531  0.020  1.531
 U4B  C04  C12   aromatic  1.384  0.020  1.384
 U4B  C04  C05   aromatic  1.393  0.020  1.393
 U4B  F13  C12   single    1.341  0.020  1.341
 U4B  C12  C08   aromatic  1.392  0.020  1.392
 U4B  C05  C06   aromatic  1.382  0.020  1.382
 U4B  C06  N07   aromatic  1.329  0.020  1.329
 U4B  C08  N07   aromatic  1.329  0.020  1.329
 U4B  C08  C09   single    1.528  0.020  1.528
 U4B  O10  C09   deloc     1.243  0.020  1.243
 U4B  C09  O11   deloc     1.241  0.020  1.241
 U4B  C05  H051  single    0.930  0.020  1.080
 U4B  C06  H061  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
 U4B  O03   C02  O01  128.37  3.000
 U4B  O01   C02  C04  116.63  3.000
 U4B  O03   C02  C04  114.99  3.000
 U4B  C12   C04  C05  115.40  3.000
 U4B  C05   C04  C02  120.27  3.000
 U4B  C12   C04  C02  124.32  3.000
 U4B  H051  C05  C06  120.16  3.000
 U4B  H051  C05  C04  120.09  3.000
 U4B  C06   C05  C04  119.75  3.000
 U4B  H061  C06  N07  116.46  3.000
 U4B  H061  C06  C05  120.18  3.000
 U4B  N07   C06  C05  123.36  3.000
 U4B  N07   C08  C12  120.54  3.000
 U4B  N07   C08  C09  117.20  3.000
 U4B  C12   C08  C09  122.24  3.000
 U4B  O11   C09  O10  128.70  3.000
 U4B  O11   C09  C08  115.79  3.000
 U4B  O10   C09  C08  115.49  3.000
 U4B  F13   C12  C08  117.74  3.000
 U4B  C08   C12  C04  122.27  3.000
 U4B  F13   C12  C04  119.87  3.000
 U4B  C08   N07  C06  118.65  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
 U4B  CONST_01  N07   C08  C12  C04    0.00   0.0  0
 U4B  CONST_02  N07   C06  C05  C04    0.00   0.0  0
 U4B  CONST_03  C08   C12  C04  C05    0.00   0.0  0
 U4B  CONST_04  C08   N07  C06  C05    0.00   0.0  0
 U4B  CONST_05  C12   C04  C05  C06    0.00   0.0  0
 U4B  CONST_06  C12   C08  N07  C06    0.00   0.0  0
 U4B  CONST_07  C08   C12  C04  C02  180.00   0.0  0
 U4B  CONST_08  C06   C05  C04  C02  180.00   0.0  0
 U4B  CONST_09  C09   C08  C12  C04  180.00   0.0  0
 U4B  CONST_10  F13   C12  C04  C05  180.00   0.0  0
 U4B  CONST_11  C09   C08  N07  C06  180.00   0.0  0
 U4B  CONST_12  N07   C08  C12  F13  180.00   0.0  0
 U4B  CONST_13  H061  C06  C05  C04  180.00   0.0  0
 U4B  CONST_14  H051  C05  C04  C12  180.00   0.0  0
 U4B  Var_01    O03   C02  C04  C05   35.46  30.0  2
 U4B  Var_02    O10   C09  C08  C12  -54.27  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
 U4B  plan-1  C02   0.020
 U4B  plan-1  C04   0.020
 U4B  plan-1  C05   0.020
 U4B  plan-1  C06   0.020
 U4B  plan-1  C08   0.020
 U4B  plan-1  C09   0.020
 U4B  plan-1  C12   0.020
 U4B  plan-1  F13   0.020
 U4B  plan-1  N07   0.020
 U4B  plan-1  H051  0.020
 U4B  plan-1  H061  0.020
 U4B  plan-2  C02   0.020
 U4B  plan-2  C04   0.020
 U4B  plan-2  O01   0.020
 U4B  plan-2  O03   0.020
 U4B  plan-3  C08   0.020
 U4B  plan-3  C09   0.020
 U4B  plan-3  O10   0.020
 U4B  plan-3  O11   0.020

