# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 09:35:32 2022
#   Inital geometry file: a 48 line input string
#   Ligand name: 2H-imidazol-4-ylacetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CC1=NCN=C1
#
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
 IZC  IZC  '2H-imidazol-4-ylacetic acid'  ligand  14  9  .  2022-09-15  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_IZC
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
 IZC  O1   O  OC    -1  -0.627   3.1465  -0.7081  -0.0286
 IZC  O2   O  O      0  -0.582   1.9912   1.1942  -0.0978
 IZC  N1   N  N      0  -0.361  -2.8150  -0.3997   0.0259
 IZC  N3   N  N      0  -0.372  -0.8870   0.9481   0.0234
 IZC  C2   C  CH2    0  -0.233  -2.3236   0.9554   0.0384
 IZC  C4   C  CR5    0   0.203  -0.5423  -0.2819   0.0035
 IZC  C5   C  CR15   0  -0.099  -1.7654  -1.1192   0.0064
 IZC  C6   C  CH2    0  -0.696   0.8111  -0.9007  -0.0106
 IZC  C7   C  C      0   0.427   2.0919  -0.0402  -0.0483
 IZC  H5   H  HCR5   0   0.268  -1.7919  -2.2035  -0.0073
 IZC  H61  H  HCH2   0   0.263   0.8408  -1.5949  -0.8590
 IZC  H62  H  HCH2   0   0.263   0.8703  -1.5610   0.8631
 IZC  H21  H  HCH2   0   0.272  -2.6953   1.4796   0.9252
 IZC  H22  H  HCH2   0   0.272  -2.7142   1.5025  -0.8259

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
 IZC  O1  C7   deloc   1.249  0.020  1.249
 IZC  O2  C7   deloc   1.239  0.020  1.239
 IZC  N1  C2   single  1.441  0.020  1.441
 IZC  N1  C5   double  1.273  0.020  1.273
 IZC  N3  C2   single  1.437  0.020  1.437
 IZC  N3  C4   double  1.278  0.020  1.278
 IZC  C2  H21  single  0.970  0.020  1.090
 IZC  C2  H22  single  0.970  0.020  1.090
 IZC  C4  C5   single  1.482  0.020  1.482
 IZC  C4  C6   single  1.488  0.020  1.488
 IZC  C5  H5   single  0.930  0.020  1.080
 IZC  C6  C7   single  1.543  0.020  1.543
 IZC  C6  H61  single  0.970  0.020  1.090
 IZC  C6  H62  single  0.970  0.020  1.090

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
 IZC  C5   N1  C2   104.51  3.000
 IZC  C4   N3  C2   105.95  3.000
 IZC  H22  C2  H21  106.20  3.000
 IZC  H22  C2  N3   110.54  3.000
 IZC  H21  C2  N3   110.50  3.000
 IZC  H22  C2  N1   109.95  3.000
 IZC  H21  C2  N1   109.96  3.000
 IZC  N3   C2  N1   109.63  3.000
 IZC  C6   C4  C5   121.03  3.000
 IZC  C6   C4  N3   130.23  3.000
 IZC  C5   C4  N3   108.73  3.000
 IZC  H5   C5  C4   125.79  3.000
 IZC  H5   C5  N1   123.04  3.000
 IZC  C4   C5  N1   111.17  3.000
 IZC  H62  C6  H61  103.52  3.000
 IZC  H62  C6  C7   108.07  3.000
 IZC  H61  C6  C7   108.15  3.000
 IZC  H62  C6  C4   106.97  3.000
 IZC  H61  C6  C4   107.17  3.000
 IZC  C7   C6  C4   121.54  3.000
 IZC  C6   C7  O2   119.26  3.000
 IZC  C6   C7  O1   113.72  3.000
 IZC  O2   C7  O1   127.01  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
 IZC  Var_01  C4   C5  N1  C2   -0.07  30.0  1
 IZC  Var_02  C5   C4  N3  C2   -0.05  30.0  1
 IZC  Var_03  H21  C2  N3  C4  121.37  30.0  1
 IZC  Var_04  C7   C6  C4  N3   -2.02  30.0  3
 IZC  Var_05  C4   C6  C7  O1  178.62  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
 IZC  plan-1  O1  0.020
 IZC  plan-1  O2  0.020
 IZC  plan-1  C6  0.020
 IZC  plan-1  C7  0.020

