# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 20:21:36 2020
#   Inital geometry file: a 41 line input string
#   Ligand name: 2-ethyl-1H-imidazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1[nH]ccn1
#
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
 2EZ  2EZ  '2-ethyl-1H-imidazole     '  ligand  15  7  .  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_2EZ
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
 2EZ  N1   N  NR15  0  -0.601  -1.0584  -0.0946  -0.7289
 2EZ  C2   C  CR5   0   0.452  -0.1104   0.2118   0.1826
 2EZ  N3   N  N     0  -0.463   1.0751   0.2506  -0.3785
 2EZ  C4   C  CR15  0  -0.223   0.8751  -0.0401  -1.6996
 2EZ  C5   C  CR15  0  -0.115  -0.4499  -0.2578  -1.9411
 2EZ  C6   C  CH2   0  -0.521  -0.4072   0.4486   1.6253
 2EZ  C7   C  CH3   0  -0.660   0.3177  -0.5361   2.5383
 2EZ  HN1  H  HNR5  0   0.414  -2.0469  -0.1780  -0.5512
 2EZ  H4   H  HCR5  0   0.244   1.6910  -0.0793  -2.4049
 2EZ  H5   H  HCR5  0   0.280  -0.9975  -0.5093  -2.8332
 2EZ  H61  H  HCH2  0   0.249  -1.4848   0.3862   1.7875
 2EZ  H62  H  HCH2  0   0.253  -0.1150   1.4684   1.8869
 2EZ  H71  H  HCH3  0   0.234   0.0942  -0.3271   3.5843
 2EZ  H72  H  HCH3  0   0.228   0.0170  -1.5630   2.3303
 2EZ  H73  H  HCH3  0   0.229   1.3970  -0.4683   2.4063

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
 2EZ  N1  C2   aromatic  1.350  0.020  1.350
 2EZ  N1  C5   aromatic  1.366  0.020  1.366
 2EZ  N1  HN1  single    0.860  0.020  1.020
 2EZ  C2  N3   aromatic  1.312  0.020  1.312
 2EZ  C2  C6   single    1.492  0.020  1.492
 2EZ  N3  C4   aromatic  1.367  0.020  1.367
 2EZ  C4  C5   aromatic  1.364  0.020  1.364
 2EZ  C4  H4   single    0.930  0.020  1.080
 2EZ  C5  H5   single    0.930  0.020  1.080
 2EZ  C6  C7   single    1.526  0.020  1.526
 2EZ  C6  H61  single    0.970  0.020  1.090
 2EZ  C6  H62  single    0.970  0.020  1.090
 2EZ  C7  H71  single    0.970  0.020  1.090
 2EZ  C7  H72  single    0.970  0.020  1.090
 2EZ  C7  H73  single    0.970  0.020  1.090

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
 2EZ  HN1  N1  C5   125.69  3.000
 2EZ  HN1  N1  C2   126.04  3.000
 2EZ  C5   N1  C2   108.26  3.000
 2EZ  C6   C2  N3   126.06  3.000
 2EZ  C6   C2  N1   123.31  3.000
 2EZ  N3   C2  N1   110.63  3.000
 2EZ  C4   N3  C2   105.95  3.000
 2EZ  H4   C4  C5   127.78  3.000
 2EZ  H4   C4  N3   121.91  3.000
 2EZ  C5   C4  N3   110.30  3.000
 2EZ  H5   C5  C4   132.69  3.000
 2EZ  H5   C5  N1   122.45  3.000
 2EZ  C4   C5  N1   104.86  3.000
 2EZ  H62  C6  H61  106.36  3.000
 2EZ  H62  C6  C7   109.39  3.000
 2EZ  H61  C6  C7   110.06  3.000
 2EZ  H62  C6  C2   109.06  3.000
 2EZ  H61  C6  C2   109.34  3.000
 2EZ  C7   C6  C2   112.44  3.000
 2EZ  H73  C7  H72  107.99  3.000
 2EZ  H73  C7  H71  107.91  3.000
 2EZ  H72  C7  H71  107.90  3.000
 2EZ  H73  C7  C6   110.97  3.000
 2EZ  H72  C7  C6   111.27  3.000
 2EZ  H71  C7  C6   110.68  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
 2EZ  CONST_01  C4   N3  C2  N1    0.00   0.0  0
 2EZ  CONST_02  N3   C4  C5  N1    0.00   0.0  0
 2EZ  CONST_03  C4   C5  N1  C2    0.00   0.0  0
 2EZ  CONST_04  C5   C4  N3  C2    0.00   0.0  0
 2EZ  CONST_05  C5   N1  C2  N3    0.00   0.0  0
 2EZ  CONST_06  C6   C2  N3  C4  180.00   0.0  0
 2EZ  CONST_07  C6   C2  N1  C5  180.00   0.0  0
 2EZ  CONST_08  H4   C4  C5  N1  180.00   0.0  0
 2EZ  CONST_09  H5   C5  N1  C2  180.00   0.0  0
 2EZ  CONST_10  HN1  N1  C2  N3  180.00   0.0  0
 2EZ  Var_01    C7   C6  C2  N1  119.58  30.0  2
 2EZ  Var_02    H71  C7  C6  C2  179.05  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
 2EZ  plan-1  N1   0.020
 2EZ  plan-1  C2   0.020
 2EZ  plan-1  N3   0.020
 2EZ  plan-1  C4   0.020
 2EZ  plan-1  C5   0.020
 2EZ  plan-1  C6   0.020
 2EZ  plan-1  HN1  0.020
 2EZ  plan-1  H4   0.020
 2EZ  plan-1  H5   0.020

