# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 19:22:23 2020
#   Inital geometry file: a 50 line input string
#   Ligand name: 5-fluoro-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C1=C(F)C(=O)NC(=O)N1
#
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
 FOT  FOT  '5-fluoro-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid'  ligand  14  12  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FOT
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
 FOT  C2   C  CR6    0   0.670  -1.4940  -1.3263   0.0251
 FOT  C6   C  CR6    0   0.479  -1.4574   1.1444   0.0060
 FOT  C5   C  CR6    0   0.295  -0.0099   1.0497  -0.0045
 FOT  O2   O  O      0  -0.482  -2.1365  -2.3573   0.0345
 FOT  N3   N  NR16   0  -0.701  -0.1362  -1.2780   0.0163
 FOT  N1   N  NR16   0  -0.718  -2.0861  -0.0829   0.0256
 FOT  O6   O  O      0  -0.457  -2.0815   2.1871   0.0007
 FOT  F5   F  F      0  -0.288   0.6266   2.2212  -0.0200
 FOT  C4   C  CR6    0   0.035   0.6187  -0.1377   0.0026
 FOT  C41  C  C      0   0.441   2.1372  -0.3854  -0.0021
 FOT  O42  O  O      0  -0.548   2.8638   0.6111  -0.0174
 FOT  O41  O  OC    -1  -0.579   2.4457  -1.5884   0.0104
 FOT  HN3  H  HNR6   0   0.423   0.3920  -2.1439   0.0175
 FOT  HN1  H  HNR6   0   0.430  -3.0984  -0.0736   0.0311

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
 FOT  C2   O2   double  1.215  0.020  1.215
 FOT  C2   N3   single  1.359  0.020  1.359
 FOT  C2   N1   single  1.377  0.020  1.377
 FOT  C6   C5   single  1.451  0.020  1.451
 FOT  C6   N1   single  1.379  0.020  1.379
 FOT  C6   O6   double  1.215  0.020  1.215
 FOT  C5   F5   single  1.333  0.020  1.333
 FOT  C5   C4   double  1.344  0.020  1.344
 FOT  N3   C4   single  1.368  0.020  1.368
 FOT  N3   HN3  single  0.860  0.020  1.020
 FOT  N1   HN1  single  0.860  0.020  1.020
 FOT  C4   C41  single  1.539  0.020  1.539
 FOT  C41  O42  deloc   1.233  0.020  1.233
 FOT  C41  O41  deloc   1.242  0.020  1.242

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
 FOT  N1   C2   N3   113.43  3.000
 FOT  N1   C2   O2   122.61  3.000
 FOT  N3   C2   O2   123.97  3.000
 FOT  O6   C6   N1   121.97  3.000
 FOT  O6   C6   C5   124.64  3.000
 FOT  N1   C6   C5   113.39  3.000
 FOT  C4   C5   F5   123.59  3.000
 FOT  C4   C5   C6   121.63  3.000
 FOT  F5   C5   C6   114.78  3.000
 FOT  HN3  N3   C4   115.11  3.000
 FOT  HN3  N3   C2   119.35  3.000
 FOT  C4   N3   C2   125.55  3.000
 FOT  HN1  N1   C6   116.60  3.000
 FOT  HN1  N1   C2   115.99  3.000
 FOT  C6   N1   C2   127.41  3.000
 FOT  C41  C4   N3   114.25  3.000
 FOT  C41  C4   C5   127.16  3.000
 FOT  N3   C4   C5   118.60  3.000
 FOT  O41  C41  O42  129.52  3.000
 FOT  O41  C41  C4   113.64  3.000
 FOT  O42  C41  C4   116.84  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
 FOT  CONST_01  C5   C6   N1  C2    0.00   0.0  0
 FOT  CONST_02  N3   C2   N1  C6    0.00   0.0  0
 FOT  CONST_03  C4   N3   C2  N1    0.00   0.0  0
 FOT  CONST_04  O6   C6   N1  C2  180.00   0.0  0
 FOT  CONST_05  O2   C2   N1  C6  180.00   0.0  0
 FOT  CONST_06  C4   N3   C2  O2  180.00   0.0  0
 FOT  CONST_07  HN1  N1   C6  C5  180.00   0.0  0
 FOT  CONST_08  HN3  N3   C2  N1  180.00   0.0  0
 FOT  Var_01    O42  C41  C4  C5   -0.19  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
 FOT  plan-1  C2   0.020
 FOT  plan-1  C6   0.020
 FOT  plan-1  C5   0.020
 FOT  plan-1  O2   0.020
 FOT  plan-1  N3   0.020
 FOT  plan-1  N1   0.020
 FOT  plan-1  O6   0.020
 FOT  plan-1  F5   0.020
 FOT  plan-1  C4   0.020
 FOT  plan-1  C41  0.020
 FOT  plan-1  HN3  0.020
 FOT  plan-1  HN1  0.020
 FOT  plan-2  C4   0.020
 FOT  plan-2  C41  0.020
 FOT  plan-2  O42  0.020
 FOT  plan-2  O41  0.020

