# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 11:49:40 2020
#   Inital geometry file: a 84 line input string
#   Ligand name: 1-ethyl-N-[(4-fluorophenyl)methyl]-1H-imidazole-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCn1cnc(c1)C(=O)NCc2ccc(F)cc2
#
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
 LFY  LFY  1-ethyl-N-[(4-fluorophenyl)methyl]-1H-imidazole-4-carboxamide  ligand  32  18  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LFY
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
 LFY  N1   N  NR5   0  -0.400  -4.1995  -0.4281  -0.2383
 LFY  N3   N  NH1   0  -0.644   0.0744   0.8755  -0.7704
 LFY  C4   C  CR5   0  -0.025  -2.2038   0.4222  -0.3203
 LFY  C5   C  CR15  0  -0.051  -3.4637   0.6354   0.1738
 LFY  C6   C  C     0   0.495  -1.0383   1.3047  -0.1497
 LFY  C7   C  CH2   0  -0.333   1.3383   1.5651  -0.7520
 LFY  C8   C  CR6   0   0.087   2.4713   0.6851  -0.2857
 LFY  C10  C  CR16  0  -0.397   4.7621  -0.0662  -0.5199
 LFY  C13  C  CR16  0  -0.273   2.3347  -0.1358   0.8312
 LFY  C1   C  CH3   0  -0.662  -5.8096  -1.0469   1.5277
 LFY  C11  C  CR6   0   0.512   4.5891  -0.8649   0.5921
 LFY  C12  C  CR16  0  -0.397   3.3901  -0.9164   1.2784
 LFY  C2   C  CH2   0  -0.309  -5.5974  -0.6824   0.0698
 LFY  C3   C  CR15  0   0.102  -3.3746  -1.2340  -0.9476
 LFY  C9   C  CR16  0  -0.294   3.6907   0.7039  -0.9534
 LFY  F1   F  F     0  -0.317   5.6157  -1.6192   1.0198
 LFY  N2   N  N     0  -0.464  -2.1649  -0.7507  -1.0199
 LFY  O1   O  O     0  -0.497  -1.1095   2.3362   0.5094
 LFY  H1   H  HNH1  0   0.402   0.0051   0.0238  -1.3077
 LFY  H2   H  HCR5  0   0.302  -3.8803   1.4387   0.7582
 LFY  H3   H  HCH2  0   0.262   1.5702   1.9579  -1.7456
 LFY  H4   H  HCH2  0   0.267   1.2420   2.4269  -0.0912
 LFY  H5   H  HCR6  0   0.279   5.7086  -0.0469  -1.0438
 LFY  H6   H  HCR6  0   0.261   1.3926  -0.1747   1.3640
 LFY  H7   H  HCH3  0   0.246  -6.8660  -1.2457   1.7041
 LFY  H8   H  HCH3  0   0.238  -5.2454  -1.9397   1.7965
 LFY  H9   H  HCH3  0   0.238  -5.5068  -0.2362   2.1904
 LFY  H10  H  HCR6  0   0.280   3.2819  -1.5538   2.1464
 LFY  H11  H  HCH2  0   0.269  -6.1740   0.2027  -0.1976
 LFY  H12  H  HCH2  0   0.268  -5.9281  -1.4912  -0.5801
 LFY  H13  H  HCR5  0   0.289  -3.7176  -2.1581  -1.3884
 LFY  H14  H  HCR6  0   0.264   3.8123   1.3278  -1.8306

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
 LFY  C1   C2   single    1.518  0.020  1.518
 LFY  C2   N1   single    1.454  0.020  1.454
 LFY  N1   C3   aromatic  1.354  0.020  1.354
 LFY  N1   C5   aromatic  1.357  0.020  1.357
 LFY  C3   N2   aromatic  1.305  0.020  1.305
 LFY  C5   C4   aromatic  1.370  0.020  1.370
 LFY  N2   C4   aromatic  1.366  0.020  1.366
 LFY  C4   C6   single    1.472  0.020  1.472
 LFY  C6   O1   double    1.226  0.020  1.226
 LFY  C6   N3   single    1.344  0.020  1.344
 LFY  N3   C7   single    1.440  0.020  1.440
 LFY  C7   C8   single    1.508  0.020  1.508
 LFY  C8   C9   aromatic  1.390  0.020  1.390
 LFY  C8   C13  aromatic  1.393  0.020  1.393
 LFY  C9   C10  aromatic  1.389  0.020  1.389
 LFY  C13  C12  aromatic  1.387  0.020  1.387
 LFY  C10  C11  aromatic  1.380  0.020  1.380
 LFY  C12  C11  aromatic  1.383  0.020  1.383
 LFY  C11  F1   single    1.344  0.020  1.344
 LFY  N3   H1   single    0.860  0.020  1.020
 LFY  C5   H2   single    0.930  0.020  1.080
 LFY  C7   H3   single    0.970  0.020  1.090
 LFY  C7   H4   single    0.970  0.020  1.090
 LFY  C10  H5   single    0.930  0.020  1.080
 LFY  C13  H6   single    0.930  0.020  1.080
 LFY  C1   H7   single    0.970  0.020  1.090
 LFY  C1   H8   single    0.970  0.020  1.090
 LFY  C1   H9   single    0.970  0.020  1.090
 LFY  C12  H10  single    0.930  0.020  1.080
 LFY  C2   H11  single    0.970  0.020  1.090
 LFY  C2   H12  single    0.970  0.020  1.090
 LFY  C3   H13  single    0.930  0.020  1.080
 LFY  C9   H14  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
 LFY  C3   N1   C2   126.35  3.000
 LFY  C3   N1   C5   107.17  3.000
 LFY  C2   N1   C5   126.44  3.000
 LFY  H1   N3   C7   118.11  3.000
 LFY  H1   N3   C6   117.28  3.000
 LFY  C7   N3   C6   124.59  3.000
 LFY  N2   C4   C6   123.47  3.000
 LFY  C6   C4   C5   126.38  3.000
 LFY  N2   C4   C5   110.15  3.000
 LFY  H2   C5   C4   131.86  3.000
 LFY  H2   C5   N1   122.64  3.000
 LFY  C4   C5   N1   105.49  3.000
 LFY  O1   C6   C4   121.38  3.000
 LFY  O1   C6   N3   124.39  3.000
 LFY  C4   C6   N3   114.23  3.000
 LFY  H4   C7   H3   106.59  3.000
 LFY  H4   C7   C8   109.88  3.000
 LFY  H3   C7   C8   109.34  3.000
 LFY  H4   C7   N3   107.98  3.000
 LFY  H3   C7   N3   110.28  3.000
 LFY  C8   C7   N3   112.58  3.000
 LFY  C9   C8   C13  118.63  3.000
 LFY  C13  C8   C7   121.20  3.000
 LFY  C9   C8   C7   120.16  3.000
 LFY  H5   C10  C9   120.91  3.000
 LFY  H5   C10  C11  120.67  3.000
 LFY  C9   C10  C11  118.41  3.000
 LFY  H6   C13  C12  118.89  3.000
 LFY  H6   C13  C8   120.07  3.000
 LFY  C12  C13  C8   121.05  3.000
 LFY  H9   C1   H8   108.40  3.000
 LFY  H9   C1   H7   107.86  3.000
 LFY  H8   C1   H7   108.21  3.000
 LFY  H9   C1   C2   111.51  3.000
 LFY  H8   C1   C2   111.18  3.000
 LFY  H7   C1   C2   109.57  3.000
 LFY  F1   C11  C12  118.92  3.000
 LFY  F1   C11  C10  119.05  3.000
 LFY  C12  C11  C10  122.03  3.000
 LFY  H10  C12  C11  120.45  3.000
 LFY  H10  C12  C13  120.94  3.000
 LFY  C11  C12  C13  118.62  3.000
 LFY  H12  C2   H11  107.22  3.000
 LFY  H12  C2   C1   110.64  3.000
 LFY  H11  C2   C1   110.91  3.000
 LFY  H12  C2   N1   107.18  3.000
 LFY  H11  C2   N1   108.34  3.000
 LFY  C1   C2   N1   112.33  3.000
 LFY  H13  C3   N2   126.08  3.000
 LFY  H13  C3   N1   121.99  3.000
 LFY  N2   C3   N1   111.93  3.000
 LFY  H14  C9   C10  119.05  3.000
 LFY  H14  C9   C8   119.67  3.000
 LFY  C10  C9   C8   121.28  3.000
 LFY  C3   N2   C4   105.26  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
 LFY  CONST_01  C4   N2   C3   N1      0.00   0.0  0
 LFY  CONST_02  N2   C4   C5   N1      0.00   0.0  0
 LFY  CONST_03  C3   N1   C5   C4      0.00   0.0  0
 LFY  CONST_04  N2   C3   N1   C5      0.00   0.0  0
 LFY  CONST_05  C3   N2   C4   C5      0.00   0.0  0
 LFY  CONST_06  C11  C10  C9   C8      0.00   0.0  0
 LFY  CONST_07  C11  C12  C13  C8      0.00   0.0  0
 LFY  CONST_08  C13  C8   C9   C10     0.00   0.0  0
 LFY  CONST_09  C13  C12  C11  C10     0.00   0.0  0
 LFY  CONST_10  C9   C8   C13  C12     0.00   0.0  0
 LFY  CONST_11  C9   C10  C11  C12     0.00   0.0  0
 LFY  CONST_12  C6   C4   C5   N1    180.00   0.0  0
 LFY  CONST_13  C2   N1   C5   C4    180.00   0.0  0
 LFY  CONST_14  C3   N2   C4   C6    180.00   0.0  0
 LFY  CONST_15  C10  C9   C8   C7    180.00   0.0  0
 LFY  CONST_16  C12  C13  C8   C7    180.00   0.0  0
 LFY  CONST_17  F1   C11  C12  C13   180.00   0.0  0
 LFY  CONST_18  N2   C3   N1   C2    180.00   0.0  0
 LFY  CONST_19  F1   C11  C10  C9    180.00   0.0  0
 LFY  CONST_20  H13  C3   N2   C4    180.00   0.0  0
 LFY  CONST_21  H5   C10  C9   C8    180.00   0.0  0
 LFY  CONST_22  H10  C12  C13  C8    180.00   0.0  0
 LFY  CONST_23  H14  C9   C8   C13   180.00   0.0  0
 LFY  CONST_24  H6   C13  C12  C11   180.00   0.0  0
 LFY  CONST_25  H2   C5   N1   C3    180.00   0.0  0
 LFY  CONST_26  C7   N3   C6   C4    180.00   0.0  0
 LFY  CONST_27  H1   N3   C6   C4      0.00   0.0  0
 LFY  CONST_28  O1   C6   N3   C7      0.00   0.0  0
 LFY  Var_01    C5   C4   C6   N3   -178.26  30.0  2
 LFY  Var_02    C9   C8   C7   N3    136.31  30.0  2
 LFY  Var_03    C1   C2   N1   C5    -70.09  30.0  2
 LFY  Var_04    C8   C7   N3   C6    126.03  30.0  3
 LFY  Var_05    H7   C1   C2   N1   -178.94  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
 LFY  plan-1  N1   0.020
 LFY  plan-1  C4   0.020
 LFY  plan-1  C5   0.020
 LFY  plan-1  C6   0.020
 LFY  plan-1  C2   0.020
 LFY  plan-1  C3   0.020
 LFY  plan-1  N2   0.020
 LFY  plan-1  H2   0.020
 LFY  plan-1  H13  0.020
 LFY  plan-2  C7   0.020
 LFY  plan-2  C8   0.020
 LFY  plan-2  C10  0.020
 LFY  plan-2  C13  0.020
 LFY  plan-2  C11  0.020
 LFY  plan-2  C12  0.020
 LFY  plan-2  C9   0.020
 LFY  plan-2  F1   0.020
 LFY  plan-2  H5   0.020
 LFY  plan-2  H6   0.020
 LFY  plan-2  H10  0.020
 LFY  plan-2  H14  0.020
 LFY  plan-3  N3   0.020
 LFY  plan-3  C4   0.020
 LFY  plan-3  C6   0.020
 LFY  plan-3  C7   0.020
 LFY  plan-3  O1   0.020
 LFY  plan-3  H1   0.020

