# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 02:31:00 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  19  11  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

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  OH1   0  -0.595  -4.3129   0.3344  -0.1102
 4IC  C02  C  C     0   0.553  -3.0880  -0.1789  -0.1576
 4IC  O03  O  O     0  -0.439  -2.8232  -1.2061  -0.7290
 4IC  C04  C  CH2   0  -0.654  -2.0967   0.6813   0.5843
 4IC  C06  C  C1    0  -0.194  -0.7095   0.1340   0.5503
 4IC  C07  C  C1    0  -0.313   0.3204   0.7843   0.0080
 4IC  C08  C  CR5   0   0.118   1.6903   0.3059  -0.0200
 4IC  C09  C  CR15  0  -0.098   2.7710   0.9392  -0.5822
 4IC  N10  N  NR15  0  -0.564   3.8308   0.1149  -0.3607
 4IC  C11  C  CR15  0   0.092   3.3754  -0.9625   0.3101
 4IC  N12  N  N     0  -0.459   2.0910  -0.8831   0.5335
 4IC  H1   H  HOH1  0   0.480  -4.9286  -0.2311  -0.5999
 4IC  H2   H  HCH2  0   0.294  -2.1315   1.6910   0.1652
 4IC  H3   H  HCH2  0   0.292  -2.4504   0.7776   1.6171
 4IC  H4   H  H     0   0.248  -0.5455  -0.8310   1.0179
 4IC  H5   H  H     0   0.248   0.1508   1.7512  -0.4576
 4IC  H6   H  HCR5  0   0.289   2.8635   1.8767  -1.1044
 4IC  H7   H  HNR5  0   0.423   4.7828   0.2782  -0.6471
 4IC  H8   H  HCR5  0   0.279   4.0234  -1.7714   0.6108

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    1.508  0.020  1.508
 4IC  C04  C06  single    1.492  0.020  1.492
 4IC  C02  O03  double    1.205  0.020  1.205
 4IC  C02  O01  single    1.329  0.020  1.329
 4IC  C06  C07  double    1.333  0.020  1.333
 4IC  C07  C08  single    1.451  0.020  1.451
 4IC  N12  C08  aromatic  1.371  0.020  1.371
 4IC  N12  C11  aromatic  1.306  0.020  1.306
 4IC  C08  C09  aromatic  1.373  0.020  1.373
 4IC  C11  N10  aromatic  1.348  0.020  1.348
 4IC  C09  N10  aromatic  1.361  0.020  1.361
 4IC  O01  H1   single    0.850  0.020  0.980
 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  H1   O01  C02  110.02  3.000
 4IC  C04  C02  O03  125.12  3.000
 4IC  O03  C02  O01  123.28  3.000
 4IC  C04  C02  O01  111.60  3.000
 4IC  H3   C04  H2   105.65  3.000
 4IC  H3   C04  C06  110.73  3.000
 4IC  H2   C04  C06  111.08  3.000
 4IC  H3   C04  C02  107.56  3.000
 4IC  H2   C04  C02  108.49  3.000
 4IC  C06  C04  C02  113.01  3.000
 4IC  H4   C06  C07  119.50  3.000
 4IC  H4   C06  C04  117.20  3.000
 4IC  C07  C06  C04  123.28  3.000
 4IC  H5   C07  C08  115.62  3.000
 4IC  H5   C07  C06  119.20  3.000
 4IC  C08  C07  C06  125.18  3.000
 4IC  N12  C08  C09  109.58  3.000
 4IC  C09  C08  C07  126.79  3.000
 4IC  N12  C08  C07  123.63  3.000
 4IC  H6   C09  N10  122.63  3.000
 4IC  H6   C09  C08  131.88  3.000
 4IC  N10  C09  C08  105.49  3.000
 4IC  H7   N10  C11  126.16  3.000
 4IC  H7   N10  C09  126.27  3.000
 4IC  C11  N10  C09  107.58  3.000
 4IC  H8   C11  N12  126.05  3.000
 4IC  H8   C11  N10  122.32  3.000
 4IC  N12  C11  N10  111.62  3.000
 4IC  C11  N12  C08  105.73  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  CONST_11  H1   O01  C02  O03     0.00   0.0  0
 4IC  Var_01    N12  C08  C07  C06    -0.90  30.0  2
 4IC  Var_02    C08  C07  C06  C04   178.47   0.0  2
 4IC  Var_03    C06  C04  C02  O01  -179.96  30.0  1
 4IC  Var_04    C07  C06  C04  C02   118.87  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-2  H1   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

