# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 17:04:39 2020
#   Inital geometry file: a 56 line input string
#   Ligand name: (3E)-4-(1H-imidazol-4-yl)but-3-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C\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
 4IC  4IC  '(3E)-4-(1H-imidazol-4-yl)but-3-enoic acid'  ligand  18  11  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4IC
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
 4IC  O01  O  OC    -1  -0.626  -4.3249   0.3524  -0.1322
 4IC  C02  C  C      0   0.416  -3.1668  -0.1100  -0.1145
 4IC  O03  O  O      0  -0.602  -2.7825  -1.1815  -0.6187
 4IC  C04  C  CH2    0  -0.657  -2.1133   0.7493   0.6236
 4IC  C06  C  C1     0  -0.168  -0.7273   0.2084   0.5721
 4IC  C07  C  C1     0  -0.339   0.3140   0.8475   0.0341
 4IC  C08  C  CR5    0   0.120   1.6752   0.3402  -0.0182
 4IC  C09  C  CR15   0  -0.112   2.7658   0.9588  -0.5782
 4IC  N10  N  NR15   0  -0.564   3.8110   0.1061  -0.3827
 4IC  C11  C  CR15   0   0.088   3.3375  -0.9724   0.2711
 4IC  N12  N  N      0  -0.463   2.0565  -0.8682   0.5082
 4IC  H2   H  HCH2   0   0.235  -2.1405   1.7686   0.2250
 4IC  H3   H  HCH2   0   0.236  -2.4372   0.8358   1.6681
 4IC  H4   H  H      0   0.224  -0.5624  -0.7684   1.0162
 4IC  H5   H  H      0   0.232   0.1614   1.8260  -0.4141
 4IC  H6   H  HCR5   0   0.284   2.8759   1.9037  -1.0832
 4IC  H7   H  HNR5   0   0.420   4.7635   0.2531  -0.6755
 4IC  H8   H  HCR5   0   0.276   3.9691  -1.8018   0.5503

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
 4IC  C04  C02  single    1.547  0.020  1.547
 4IC  C04  C06  single    1.489  0.020  1.489
 4IC  C02  O03  deloc     1.245  0.020  1.245
 4IC  C02  O01  deloc     1.247  0.020  1.247
 4IC  C06  C07  double    1.335  0.020  1.335
 4IC  C07  C08  single    1.454  0.020  1.454
 4IC  N12  C08  aromatic  1.372  0.020  1.372
 4IC  N12  C11  aromatic  1.307  0.020  1.307
 4IC  C08  C09  aromatic  1.373  0.020  1.373
 4IC  C11  N10  aromatic  1.347  0.020  1.347
 4IC  C09  N10  aromatic  1.363  0.020  1.363
 4IC  C04  H2   single    0.970  0.020  1.090
 4IC  C04  H3   single    0.970  0.020  1.090
 4IC  C06  H4   single    0.930  0.020  1.080
 4IC  C07  H5   single    0.930  0.020  1.080
 4IC  C09  H6   single    0.930  0.020  1.080
 4IC  N10  H7   single    0.860  0.020  1.020
 4IC  C11  H8   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
 4IC  C04  C02  O03  117.46  3.000
 4IC  O03  C02  O01  126.87  3.000
 4IC  C04  C02  O01  115.67  3.000
 4IC  H3   C04  H2   105.43  3.000
 4IC  H3   C04  C06  109.66  3.000
 4IC  H2   C04  C06  110.41  3.000
 4IC  H3   C04  C02  107.28  3.000
 4IC  H2   C04  C02  109.06  3.000
 4IC  C06  C04  C02  114.56  3.000
 4IC  H4   C06  C07  118.50  3.000
 4IC  H4   C06  C04  117.01  3.000
 4IC  C07  C06  C04  124.48  3.000
 4IC  H5   C07  C08  115.51  3.000
 4IC  H5   C07  C06  119.18  3.000
 4IC  C08  C07  C06  125.30  3.000
 4IC  N12  C08  C09  109.42  3.000
 4IC  C09  C08  C07  126.96  3.000
 4IC  N12  C08  C07  123.62  3.000
 4IC  H6   C09  N10  122.52  3.000
 4IC  H6   C09  C08  131.89  3.000
 4IC  N10  C09  C08  105.59  3.000
 4IC  H7   N10  C11  126.18  3.000
 4IC  H7   N10  C09  126.31  3.000
 4IC  C11  N10  C09  107.51  3.000
 4IC  H8   C11  N12  126.01  3.000
 4IC  H8   C11  N10  122.35  3.000
 4IC  N12  C11  N10  111.64  3.000
 4IC  C11  N12  C08  105.84  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
 4IC  CONST_01  N10  C11  N12  C08     0.00   0.0  0
 4IC  CONST_02  C11  N10  C09  C08     0.00   0.0  0
 4IC  CONST_03  C11  N12  C08  C09     0.00   0.0  0
 4IC  CONST_04  N12  C11  N10  C09     0.00   0.0  0
 4IC  CONST_05  N12  C08  C09  N10     0.00   0.0  0
 4IC  CONST_06  C11  N12  C08  C07   180.00   0.0  0
 4IC  CONST_07  N10  C09  C08  C07   180.00   0.0  0
 4IC  CONST_08  H8   C11  N12  C08   180.00   0.0  0
 4IC  CONST_09  H7   N10  C09  C08   180.00   0.0  0
 4IC  CONST_10  H6   C09  N10  C11   180.00   0.0  0
 4IC  Var_01    N12  C08  C07  C06    -1.06  30.0  2
 4IC  Var_02    C08  C07  C06  C04   179.58   0.0  2
 4IC  Var_03    C06  C04  C02  O01  -177.12  30.0  2
 4IC  Var_04    C07  C06  C04  C02   119.53  30.0  3

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
 4IC  plan-1  C07  0.020
 4IC  plan-1  C08  0.020
 4IC  plan-1  C09  0.020
 4IC  plan-1  N10  0.020
 4IC  plan-1  C11  0.020
 4IC  plan-1  N12  0.020
 4IC  plan-1  H6   0.020
 4IC  plan-1  H7   0.020
 4IC  plan-1  H8   0.020
 4IC  plan-2  O01  0.020
 4IC  plan-2  C02  0.020
 4IC  plan-2  O03  0.020
 4IC  plan-2  C04  0.020
 4IC  plan-3  C04  0.020
 4IC  plan-3  C06  0.020
 4IC  plan-3  C07  0.020
 4IC  plan-3  C08  0.020
 4IC  plan-3  H4   0.020
 4IC  plan-3  H5   0.020

