# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 13:10:27 2020
#   Inital geometry file: a 86 line input string
#   Ligand name: (5Z)-5-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-2-[(E)-(hydroxyimino)methyl]-3-methyl-3,5-dihydro-4H-imidazol-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1C(=O)\C(=C\c2cc(F)c(O)c(F)c2)N=C1\C=N\O
#
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
 747  747  (5Z)-5-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-2-[(E)-(hydroxyimino)methyl]-3-methyl-3,5-dihydro-4H-imidazol-4-one  ligand  29  20  .  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_747
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
 747  F1   F  F     0  -0.315  -2.8752  -2.4362   0.0651
 747  C2   C  CR6   0   0.512  -2.7420  -1.0995   0.0533
 747  C1   C  CR6   0   0.079  -3.9174  -0.3500   0.0485
 747  O1   O  OH1   0  -0.602  -5.1479  -0.8656   0.0553
 747  C3   C  CR16  0  -0.496  -1.4895  -0.5391   0.0471
 747  C4   C  CR6   0   0.164  -1.3641   0.8559   0.0355
 747  C5   C  CR16  0  -0.484  -2.5282   1.6353   0.0300
 747  C    C  CR6   0   0.497  -3.7625   1.0332   0.0362
 747  F    F  F     0  -0.306  -4.8728   1.7798   0.0308
 747  C6   C  C1    0  -0.390  -0.0953   1.5476   0.0292
 747  C7   C  CR5   0   0.098   1.1526   1.0364   0.0292
 747  C10  C  CR5   0   0.540   2.3640   1.8911   0.0207
 747  C12  C  CR5   0   0.540   2.8274  -0.2868   0.0303
 747  N13  N  N     0  -0.477   1.5345  -0.2915   0.0353
 747  O14  O  O     0  -0.441   2.4784   3.0987   0.0141
 747  N15  N  NR5   0  -0.582   3.3900   0.9712   0.0216
 747  C16  C  CH3   0  -0.551   4.7973   1.2990   0.0137
 747  C17  C  C1    0  -0.157   3.6744  -1.4674   0.0329
 747  N18  N  N     0  -0.059   3.1186  -2.6115   0.0377
 747  O19  O  OH1   0  -0.515   4.0055  -3.6188   0.0389
 747  H1   H  HOH1  0   0.487  -5.1255  -1.8303   0.0619
 747  H2   H  HCR6  0   0.304  -0.6172  -1.1776   0.0517
 747  H3   H  HCR6  0   0.292  -2.4659   2.7160   0.0210
 747  H4   H  H     0   0.276  -0.1558   2.6309   0.0231
 747  H5   H  HCH3  0   0.267   5.2874   0.9059  -0.8759
 747  H6   H  HCH3  0   0.277   4.8941   2.3808   0.0087
 747  H7   H  HCH3  0   0.267   5.2956   0.9133   0.9017
 747  H8   H  H     0   0.285   4.7548  -1.3454   0.0295
 747  H9   H  HOH1  0   0.490   3.4709  -4.4218   0.0431

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
 747  F    C    single    1.338  0.020  1.338
 747  O19  N18  single    1.342  0.020  1.342
 747  O1   C1   single    1.334  0.020  1.334
 747  C    C1   aromatic  1.392  0.020  1.392
 747  C    C5   aromatic  1.373  0.020  1.373
 747  C17  N18  double    1.272  0.020  1.272
 747  C17  C12  single    1.453  0.020  1.453
 747  C1   C2   aromatic  1.394  0.020  1.394
 747  C5   C4   aromatic  1.401  0.020  1.401
 747  N13  C12  double    1.293  0.020  1.293
 747  N13  C7   single    1.382  0.020  1.382
 747  C12  N15  single    1.378  0.020  1.378
 747  C2   F1   single    1.343  0.020  1.343
 747  C2   C3   aromatic  1.372  0.020  1.372
 747  C4   C3   aromatic  1.401  0.020  1.401
 747  C4   C6   single    1.445  0.020  1.445
 747  N15  C16  single    1.445  0.020  1.445
 747  N15  C10  single    1.378  0.020  1.378
 747  C7   C6   double    1.349  0.020  1.349
 747  C7   C10  single    1.483  0.020  1.483
 747  C10  O14  double    1.213  0.020  1.213
 747  O1   H1   single    0.850  0.020  0.980
 747  C3   H2   single    0.930  0.020  1.080
 747  C5   H3   single    0.930  0.020  1.080
 747  C6   H4   single    0.930  0.020  1.080
 747  C16  H5   single    0.970  0.020  1.090
 747  C16  H6   single    0.970  0.020  1.090
 747  C16  H7   single    0.970  0.020  1.090
 747  C17  H8   single    0.930  0.020  1.080
 747  O19  H9   single    0.850  0.020  0.980

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
 747  C3   C2   C1   123.37  3.000
 747  C3   C2   F1   119.79  3.000
 747  C1   C2   F1   116.83  3.000
 747  C    C1   O1   119.13  3.000
 747  C    C1   C2   116.13  3.000
 747  O1   C1   C2   124.74  3.000
 747  H1   O1   C1   111.41  3.000
 747  H2   C3   C4   121.07  3.000
 747  H2   C3   C2   119.69  3.000
 747  C4   C3   C2   119.24  3.000
 747  C6   C4   C5   117.60  3.000
 747  C6   C4   C3   123.73  3.000
 747  C5   C4   C3   118.67  3.000
 747  H3   C5   C    119.30  3.000
 747  H3   C5   C4   120.50  3.000
 747  C    C5   C4   120.20  3.000
 747  F    C    C5   120.08  3.000
 747  C5   C    C1   122.39  3.000
 747  F    C    C1   117.53  3.000
 747  H4   C6   C7   115.47  3.000
 747  H4   C6   C4   115.40  3.000
 747  C7   C6   C4   129.13  3.000
 747  N13  C7   C10  109.16  3.000
 747  C10  C7   C6   122.52  3.000
 747  N13  C7   C6   128.32  3.000
 747  N15  C10  O14  126.47  3.000
 747  O14  C10  C7   130.62  3.000
 747  N15  C10  C7   102.91  3.000
 747  C17  C12  N15  120.24  3.000
 747  N15  C12  N13  114.31  3.000
 747  C17  C12  N13  125.45  3.000
 747  C12  N13  C7   105.84  3.000
 747  C16  N15  C12  127.21  3.000
 747  C16  N15  C10  125.01  3.000
 747  C12  N15  C10  107.78  3.000
 747  H7   C16  H6   108.40  3.000
 747  H7   C16  H5   109.42  3.000
 747  H6   C16  H5   108.40  3.000
 747  H7   C16  N15  111.15  3.000
 747  H6   C16  N15  108.23  3.000
 747  H5   C16  N15  111.15  3.000
 747  H8   C17  N18  122.36  3.000
 747  H8   C17  C12  119.21  3.000
 747  N18  C17  C12  118.43  3.000
 747  O19  N18  C17  112.73  3.000
 747  H9   O19  N18  104.98  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
 747  CONST_01  C5   C    C1   C2      0.00   0.0  0
 747  CONST_02  C5   C4   C3   C2      0.00   0.0  0
 747  CONST_03  C4   C5   C    C1      0.00   0.0  0
 747  CONST_04  C4   C3   C2   C1      0.00   0.0  0
 747  CONST_05  C    C1   C2   C3      0.00   0.0  0
 747  CONST_06  C    C5   C4   C3      0.00   0.0  0
 747  CONST_07  N15  C12  N13  C7      0.00   0.0  0
 747  CONST_08  C12  N15  C10  C7      0.00   0.0  0
 747  CONST_09  N13  C12  N15  C10     0.00   0.0  0
 747  CONST_10  C12  N13  C7   C10     0.00   0.0  0
 747  CONST_11  N15  C10  C7   N13     0.00   0.0  0
 747  CONST_12  C    C1   C2   F1    180.00   0.0  0
 747  CONST_13  C4   C3   C2   F1    180.00   0.0  0
 747  CONST_14  F    C    C1   C2    180.00   0.0  0
 747  CONST_15  C6   C4   C3   C2    180.00   0.0  0
 747  CONST_16  C5   C    C1   O1    180.00   0.0  0
 747  CONST_17  C3   C2   C1   O1    180.00   0.0  0
 747  CONST_18  F    C    C5   C4    180.00   0.0  0
 747  CONST_19  C6   C4   C5   C     180.00   0.0  0
 747  CONST_20  C17  C12  N13  C7    180.00   0.0  0
 747  CONST_21  C16  N15  C10  C7    180.00   0.0  0
 747  CONST_22  C17  C12  N15  C10   180.00   0.0  0
 747  CONST_23  O14  C10  N15  C12   180.00   0.0  0
 747  CONST_24  C16  N15  C12  N13   180.00   0.0  0
 747  CONST_25  H3   C5   C    C1    180.00   0.0  0
 747  CONST_26  H2   C3   C2   C1    180.00   0.0  0
 747  CONST_27  C16  N15  C10  O14     0.00   0.0  0
 747  CONST_28  C17  C12  N15  C16     0.00   0.0  0
 747  CONST_29  O19  N18  C17  C12   180.00   0.0  0
 747  CONST_30  H8   C17  N18  O19     0.00   0.0  0
 747  Var_01    C7   C6   C4   C3      0.20  30.0  2
 747  Var_02    N13  C7   C6   C4      0.00  30.0  2
 747  Var_03    N18  C17  C12  N13     0.16  30.0  2
 747  Var_04    H5   C16  N15  C10  -118.84  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
 747  plan-1  C6   0.020
 747  plan-1  C7   0.020
 747  plan-1  C10  0.020
 747  plan-1  C12  0.020
 747  plan-1  N13  0.020
 747  plan-1  O14  0.020
 747  plan-1  N15  0.020
 747  plan-1  C16  0.020
 747  plan-1  C17  0.020
 747  plan-2  F1   0.020
 747  plan-2  C2   0.020
 747  plan-2  C1   0.020
 747  plan-2  O1   0.020
 747  plan-2  C3   0.020
 747  plan-2  C4   0.020
 747  plan-2  C5   0.020
 747  plan-2  C    0.020
 747  plan-2  F    0.020
 747  plan-2  C6   0.020
 747  plan-2  H2   0.020
 747  plan-2  H3   0.020
 747  plan-3  C12  0.020
 747  plan-3  C17  0.020
 747  plan-3  N18  0.020
 747  plan-3  O19  0.020
 747  plan-3  H8   0.020

