# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 23:30:53 2020
#   Inital geometry file: a 50 line input string
#   Ligand name: (2E)-3-(1H-imidazol-4-yl)prop-2-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)\C=C\c1c[nH]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
 URO  URO  '(2E)-3-(1H-imidazol-4-yl)prop-2-enoic acid'  ligand  15  10  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_URO
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
 URO  OAA  O  O      0  -0.608   1.2437  -0.0076   2.9776
 URO  CAI  C  C      0   0.394   0.0269  -0.0161   2.6963
 URO  OAB  O  OC    -1  -0.622  -0.9223  -0.0240   3.5100
 URO  CAC  C  C1     0  -0.425  -0.3620  -0.0170   1.2401
 URO  CAD  C  C1     0  -0.283   0.5285  -0.0036   0.2446
 URO  CAJ  C  CR5    0   0.123   0.2180  -0.0031  -1.1701
 URO  CAF  C  CR15   0  -0.095   1.1209   0.0109  -2.2061
 URO  NAH  N  NR15   0  -0.564   0.3740   0.0041  -3.3421
 URO  CAE  C  CR15   0   0.090  -0.9244  -0.0130  -2.9745
 URO  NAG  N  N      0  -0.457  -1.0579  -0.0179  -1.6760
 URO  HAC  H  H      0   0.218  -1.4232  -0.0285   1.0091
 URO  HAD  H  H      0   0.237   1.5856   0.0082   0.4924
 URO  HAF  H  HCR5   0   0.289   2.1979   0.0244  -2.2177
 URO  HAH  H  HNR5   0   0.423   0.7242   0.0117  -4.2869
 URO  HAE  H  HCR5   0   0.279  -1.7270  -0.0211  -3.6957

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
 URO  OAA  CAI  deloc     1.249  0.020  1.249
 URO  CAI  OAB  deloc     1.250  0.020  1.250
 URO  CAI  CAC  single    1.507  0.020  1.507
 URO  CAC  CAD  double    1.336  0.020  1.336
 URO  CAC  HAC  single    0.930  0.020  1.080
 URO  CAD  CAJ  single    1.448  0.020  1.448
 URO  CAD  HAD  single    0.930  0.020  1.080
 URO  CAJ  CAF  aromatic  1.374  0.020  1.374
 URO  CAJ  NAG  aromatic  1.373  0.020  1.373
 URO  CAF  NAH  aromatic  1.360  0.020  1.360
 URO  CAF  HAF  single    0.930  0.020  1.080
 URO  NAH  CAE  aromatic  1.350  0.020  1.350
 URO  NAH  HAH  single    0.860  0.020  1.020
 URO  CAE  NAG  aromatic  1.305  0.020  1.305
 URO  CAE  HAE  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
 URO  CAC  CAI  OAB  115.65  3.000
 URO  CAC  CAI  OAA  117.97  3.000
 URO  OAB  CAI  OAA  126.38  3.000
 URO  HAC  CAC  CAD  119.54  3.000
 URO  HAC  CAC  CAI  117.23  3.000
 URO  CAD  CAC  CAI  123.23  3.000
 URO  HAD  CAD  CAJ  115.58  3.000
 URO  HAD  CAD  CAC  118.62  3.000
 URO  CAJ  CAD  CAC  125.80  3.000
 URO  NAG  CAJ  CAF  109.45  3.000
 URO  NAG  CAJ  CAD  124.01  3.000
 URO  CAF  CAJ  CAD  126.54  3.000
 URO  HAF  CAF  NAH  122.71  3.000
 URO  HAF  CAF  CAJ  131.70  3.000
 URO  NAH  CAF  CAJ  105.60  3.000
 URO  HAH  NAH  CAE  126.15  3.000
 URO  HAH  NAH  CAF  126.33  3.000
 URO  CAE  NAH  CAF  107.52  3.000
 URO  HAE  CAE  NAG  126.07  3.000
 URO  HAE  CAE  NAH  122.26  3.000
 URO  NAG  CAE  NAH  111.68  3.000
 URO  CAE  NAG  CAJ  105.76  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
 URO  CONST_01  CAE  NAH  CAF  CAJ     0.00   0.0  0
 URO  CONST_02  NAH  CAE  NAG  CAJ     0.00   0.0  0
 URO  CONST_03  CAE  NAG  CAJ  CAF     0.00   0.0  0
 URO  CONST_04  NAG  CAE  NAH  CAF     0.00   0.0  0
 URO  CONST_05  NAG  CAJ  CAF  NAH     0.00   0.0  0
 URO  CONST_06  NAH  CAF  CAJ  CAD   180.00   0.0  0
 URO  CONST_07  CAE  NAG  CAJ  CAD   180.00   0.0  0
 URO  CONST_08  HAH  NAH  CAF  CAJ   180.00   0.0  0
 URO  CONST_09  HAE  CAE  NAG  CAJ   180.00   0.0  0
 URO  CONST_10  HAF  CAF  NAH  CAE   180.00   0.0  0
 URO  Var_01    CAF  CAJ  CAD  CAC   179.98  30.0  2
 URO  Var_02    CAJ  CAD  CAC  CAI  -179.97   0.0  2
 URO  Var_03    CAD  CAC  CAI  OAA    -0.29  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
 URO  plan-1  CAD  0.020
 URO  plan-1  CAJ  0.020
 URO  plan-1  CAF  0.020
 URO  plan-1  NAH  0.020
 URO  plan-1  CAE  0.020
 URO  plan-1  NAG  0.020
 URO  plan-1  HAF  0.020
 URO  plan-1  HAH  0.020
 URO  plan-1  HAE  0.020
 URO  plan-2  OAA  0.020
 URO  plan-2  CAI  0.020
 URO  plan-2  OAB  0.020
 URO  plan-2  CAC  0.020
 URO  plan-3  CAI  0.020
 URO  plan-3  CAC  0.020
 URO  plan-3  CAD  0.020
 URO  plan-3  CAJ  0.020
 URO  plan-3  HAC  0.020
 URO  plan-3  HAD  0.020

