# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 08:31:44 2020
#   Inital geometry file: a 80 line input string
#   Ligand name: 1-{1-[(4-fluorophenyl)methyl]-2-methyl-1H-imidazol-4-yl}ethan-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)c1cn(Cc2ccc(F)cc2)c(C)n1
#
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
 EZS  EZS  1-{1-[(4-fluorophenyl)methyl]-2-methyl-1H-imidazol-4-yl}ethan-1-one  ligand  30  17  .  2022-07-25  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_EZS
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
 EZS  C11  C  C     0   0.306   3.9063   0.9860   0.0678
 EZS  C12  C  CH3   0  -0.774   4.8201   0.6233   1.2044
 EZS  C15  C  CR5   0   0.439   1.2663  -1.3689   0.2660
 EZS  C16  C  CH3   0  -0.758   0.5289  -2.5254   0.8341
 EZS  C01  C  CR16  0  -0.264  -1.6960   0.9586  -0.4831
 EZS  C02  C  CR16  0  -0.396  -2.8048   1.4371   0.1959
 EZS  C03  C  CR6   0   0.520  -3.8169   0.5506   0.5177
 EZS  C04  C  CR16  0  -0.399  -3.7544  -0.7867   0.1844
 EZS  C05  C  CR16  0  -0.287  -2.6328  -1.2465  -0.4937
 EZS  C06  C  CR6   0   0.110  -1.5960  -0.3860  -0.8329
 EZS  C07  C  CH2   0  -0.410  -0.3872  -0.8985  -1.5714
 EZS  C09  C  CR15  0  -0.046   1.7501   0.3025  -1.0756
 EZS  C10  C  CR5   0  -0.006   2.7082   0.1664  -0.1029
 EZS  N08  N  NR5   0  -0.426   0.8446  -0.6762  -0.8347
 EZS  N14  N  N     0  -0.459   2.3875  -0.8808   0.7191
 EZS  O13  O  O     0  -0.418   4.1407   1.9129  -0.6868
 EZS  H1   H  HCH3  0   0.263   5.2250  -0.3792   1.0562
 EZS  H2   H  HCH3  0   0.255   5.6426   1.3312   1.2799
 EZS  H3   H  HCH3  0   0.261   4.2745   0.5999   2.1482
 EZS  H4   H  HCH3  0   0.262  -0.4560  -2.2393   1.2065
 EZS  H5   H  HCH3  0   0.260   0.3850  -3.3164   0.0963
 EZS  H6   H  HCH3  0   0.273   1.0984  -2.9363   1.6639
 EZS  H7   H  HCR6  0   0.267  -0.9036   1.6513  -0.7407
 EZS  H8   H  HCR6  0   0.284  -2.8823   2.4818   0.4671
 EZS  H9   H  HCR6  0   0.283  -4.5580  -1.4606   0.4502
 EZS  H10  H  HCR6  0   0.271  -2.5718  -2.2949  -0.7586
 EZS  H11  H  HCH2  0   0.293  -0.4894  -1.9642  -1.7784
 EZS  H12  H  HCH2  0   0.300  -0.2810  -0.4000  -2.5346
 EZS  H13  H  HCR5  0   0.310   1.6475   0.9918  -1.8974
 EZS  F17  F  F     0  -0.314  -4.8933   1.0088   1.1753

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
 EZS  O13  C11  double    1.218  0.020  1.218
 EZS  C09  N08  aromatic  1.355  0.020  1.355
 EZS  C09  C10  aromatic  1.372  0.020  1.372
 EZS  C07  N08  single    1.452  0.020  1.452
 EZS  C07  C06  single    1.506  0.020  1.506
 EZS  C11  C10  single    1.462  0.020  1.462
 EZS  C11  C12  single    1.503  0.020  1.503
 EZS  N08  C15  aromatic  1.367  0.020  1.367
 EZS  C10  N14  aromatic  1.369  0.020  1.369
 EZS  C01  C06  aromatic  1.393  0.020  1.393
 EZS  C01  C02  aromatic  1.385  0.020  1.385
 EZS  C06  C05  aromatic  1.389  0.020  1.389
 EZS  C15  N14  aromatic  1.304  0.020  1.304
 EZS  C15  C16  single    1.485  0.020  1.485
 EZS  C02  C03  aromatic  1.383  0.020  1.383
 EZS  C05  C04  aromatic  1.389  0.020  1.389
 EZS  C03  C04  aromatic  1.380  0.020  1.380
 EZS  C03  F17  single    1.342  0.020  1.342
 EZS  C12  H1   single    0.970  0.020  1.090
 EZS  C12  H2   single    0.970  0.020  1.090
 EZS  C12  H3   single    0.970  0.020  1.090
 EZS  C16  H4   single    0.970  0.020  1.090
 EZS  C16  H5   single    0.970  0.020  1.090
 EZS  C16  H6   single    0.970  0.020  1.090
 EZS  C01  H7   single    0.930  0.020  1.080
 EZS  C02  H8   single    0.930  0.020  1.080
 EZS  C04  H9   single    0.930  0.020  1.080
 EZS  C05  H10  single    0.930  0.020  1.080
 EZS  C07  H11  single    0.970  0.020  1.090
 EZS  C07  H12  single    0.970  0.020  1.090
 EZS  C09  H13  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
 EZS  O13  C11  C10  120.80  3.000
 EZS  C10  C11  C12  116.84  3.000
 EZS  O13  C11  C12  122.36  3.000
 EZS  H3   C12  H2   109.41  3.000
 EZS  H3   C12  H1   106.47  3.000
 EZS  H2   C12  H1   109.07  3.000
 EZS  H3   C12  C11  110.83  3.000
 EZS  H2   C12  C11  110.81  3.000
 EZS  H1   C12  C11  110.15  3.000
 EZS  N14  C15  N08  110.81  3.000
 EZS  N14  C15  C16  125.85  3.000
 EZS  N08  C15  C16  123.34  3.000
 EZS  H6   C16  H5   108.13  3.000
 EZS  H6   C16  H4   108.15  3.000
 EZS  H5   C16  H4   107.56  3.000
 EZS  H6   C16  C15  109.05  3.000
 EZS  H5   C16  C15  111.80  3.000
 EZS  H4   C16  C15  112.01  3.000
 EZS  H7   C01  C06  120.32  3.000
 EZS  H7   C01  C02  118.75  3.000
 EZS  C06  C01  C02  120.93  3.000
 EZS  H8   C02  C03  120.53  3.000
 EZS  H8   C02  C01  120.90  3.000
 EZS  C03  C02  C01  118.57  3.000
 EZS  F17  C03  C04  119.06  3.000
 EZS  F17  C03  C02  118.81  3.000
 EZS  C04  C03  C02  122.13  3.000
 EZS  H9   C04  C05  120.90  3.000
 EZS  H9   C04  C03  120.71  3.000
 EZS  C05  C04  C03  118.39  3.000
 EZS  H10  C05  C06  119.85  3.000
 EZS  H10  C05  C04  119.04  3.000
 EZS  C06  C05  C04  121.11  3.000
 EZS  C07  C06  C05  120.51  3.000
 EZS  C05  C06  C01  118.88  3.000
 EZS  C07  C06  C01  120.61  3.000
 EZS  H12  C07  H11  106.76  3.000
 EZS  H12  C07  N08  107.20  3.000
 EZS  H11  C07  N08  108.99  3.000
 EZS  H12  C07  C06  110.85  3.000
 EZS  H11  C07  C06  110.52  3.000
 EZS  N08  C07  C06  112.32  3.000
 EZS  H13  C09  N08  122.28  3.000
 EZS  H13  C09  C10  132.11  3.000
 EZS  N08  C09  C10  105.60  3.000
 EZS  N14  C10  C09  109.74  3.000
 EZS  N14  C10  C11  123.41  3.000
 EZS  C09  C10  C11  126.84  3.000
 EZS  C09  N08  C07  125.96  3.000
 EZS  C07  N08  C15  126.33  3.000
 EZS  C09  N08  C15  107.64  3.000
 EZS  C10  N14  C15  106.20  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
 EZS  CONST_01  C10  C09  N08  C15     0.00   0.0  0
 EZS  CONST_02  C09  C10  N14  C15     0.00   0.0  0
 EZS  CONST_03  C04  C05  C06  C01     0.00   0.0  0
 EZS  CONST_04  C04  C03  C02  C01     0.00   0.0  0
 EZS  CONST_05  C05  C06  C01  C02     0.00   0.0  0
 EZS  CONST_06  C05  C04  C03  C02     0.00   0.0  0
 EZS  CONST_07  C06  C01  C02  C03     0.00   0.0  0
 EZS  CONST_08  C06  C05  C04  C03     0.00   0.0  0
 EZS  CONST_09  N14  C15  N08  C09     0.00   0.0  0
 EZS  CONST_10  N08  C15  N14  C10     0.00   0.0  0
 EZS  CONST_11  N14  C10  C09  N08     0.00   0.0  0
 EZS  CONST_12  N08  C09  C10  C11   180.00   0.0  0
 EZS  CONST_13  C15  N14  C10  C11   180.00   0.0  0
 EZS  CONST_14  C09  N08  C15  C16   180.00   0.0  0
 EZS  CONST_15  C10  N14  C15  C16   180.00   0.0  0
 EZS  CONST_16  F17  C03  C02  C01   180.00   0.0  0
 EZS  CONST_17  C07  C06  C01  C02   180.00   0.0  0
 EZS  CONST_18  C07  C06  C05  C04   180.00   0.0  0
 EZS  CONST_19  F17  C03  C04  C05   180.00   0.0  0
 EZS  CONST_20  C10  C09  N08  C07   180.00   0.0  0
 EZS  CONST_21  N14  C15  N08  C07   180.00   0.0  0
 EZS  CONST_22  H13  C09  N08  C15   180.00   0.0  0
 EZS  CONST_23  H10  C05  C06  C01   180.00   0.0  0
 EZS  CONST_24  H9   C04  C03  C02   180.00   0.0  0
 EZS  CONST_25  H7   C01  C02  C03   180.00   0.0  0
 EZS  CONST_26  H8   C02  C03  C04   180.00   0.0  0
 EZS  Var_01    C06  C07  N08  C15    74.45  30.0  2
 EZS  Var_02    N08  C07  C06  C01    59.21  30.0  3
 EZS  Var_03    C09  C10  C11  C12  -179.07  30.0  2
 EZS  Var_04    H4   C16  C15  N08   -63.76  30.0  2
 EZS  Var_05    H1   C12  C11  C10    62.84  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
 EZS  plan-1  C11  0.020
 EZS  plan-1  C15  0.020
 EZS  plan-1  C16  0.020
 EZS  plan-1  C07  0.020
 EZS  plan-1  C09  0.020
 EZS  plan-1  C10  0.020
 EZS  plan-1  N08  0.020
 EZS  plan-1  N14  0.020
 EZS  plan-1  H13  0.020
 EZS  plan-2  C01  0.020
 EZS  plan-2  C02  0.020
 EZS  plan-2  C03  0.020
 EZS  plan-2  C04  0.020
 EZS  plan-2  C05  0.020
 EZS  plan-2  C06  0.020
 EZS  plan-2  C07  0.020
 EZS  plan-2  H7   0.020
 EZS  plan-2  H8   0.020
 EZS  plan-2  H9   0.020
 EZS  plan-2  H10  0.020
 EZS  plan-2  F17  0.020
 EZS  plan-3  C11  0.020
 EZS  plan-3  C12  0.020
 EZS  plan-3  C10  0.020
 EZS  plan-3  O13  0.020

