# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 18:54:27 2020
#   Inital geometry file: a 42 line input string
#   Ligand name: 1-(1H-imidazol-1-yl)ethan-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)n1ccnc1
#
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
 6EX  6EX  1-(1H-imidazol-1-yl)ethan-1-one  ligand  14  8  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6EX
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
 6EX  CAA  C  CH3   0  -0.808   2.0986   1.1497   0.0117
 6EX  CAG  C  C     0   0.552   1.3528  -0.1478   0.0032
 6EX  OAB  O  O     0  -0.398   1.8687  -1.2343   0.0107
 6EX  NAH  N  NR5   0  -0.498  -0.0488  -0.0494  -0.0140
 6EX  CAD  C  CR15  0  -0.079  -0.9305  -1.1127  -0.0225
 6EX  CAC  C  CR15  0  -0.206  -2.1648  -0.5547  -0.0322
 6EX  NAF  N  N     0  -0.432  -2.0763   0.8200  -0.0295
 6EX  CAE  C  CR15  0   0.133  -0.8102   1.0898  -0.0182
 6EX  H1   H  HCH3  0   0.286   1.8475   1.7389   0.8943
 6EX  H2   H  HCH3  0   0.292   3.1668   0.9535   0.0154
 6EX  H3   H  HCH3  0   0.285   1.8547   1.7500  -0.8652
 6EX  H4   H  HCR5  0   0.306  -0.6041  -2.1376  -0.0228
 6EX  H5   H  HCR5  0   0.267  -3.1176  -1.0601  -0.0412
 6EX  H6   H  HCR5  0   0.300  -0.3779   2.0781  -0.0127

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
 6EX  OAB  CAG  double    1.203  0.020  1.203
 6EX  CAG  CAA  single    1.497  0.020  1.497
 6EX  CAG  NAH  single    1.405  0.020  1.405
 6EX  CAD  NAH  aromatic  1.381  0.020  1.381
 6EX  CAD  CAC  aromatic  1.355  0.020  1.355
 6EX  NAH  CAE  aromatic  1.370  0.020  1.370
 6EX  CAC  NAF  aromatic  1.378  0.020  1.378
 6EX  CAE  NAF  aromatic  1.295  0.020  1.295
 6EX  CAA  H1   single    0.970  0.020  1.090
 6EX  CAA  H2   single    0.970  0.020  1.090
 6EX  CAA  H3   single    0.970  0.020  1.090
 6EX  CAD  H4   single    0.930  0.020  1.080
 6EX  CAC  H5   single    0.930  0.020  1.080
 6EX  CAE  H6   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
 6EX  H3   CAA  H2   108.80  3.000
 6EX  H3   CAA  H1   107.57  3.000
 6EX  H2   CAA  H1   108.74  3.000
 6EX  H3   CAA  CAG  111.18  3.000
 6EX  H2   CAA  CAG  109.48  3.000
 6EX  H1   CAA  CAG  111.00  3.000
 6EX  NAH  CAG  OAB  119.42  3.000
 6EX  NAH  CAG  CAA  115.88  3.000
 6EX  OAB  CAG  CAA  124.70  3.000
 6EX  CAE  NAH  CAD  106.58  3.000
 6EX  CAE  NAH  CAG  127.77  3.000
 6EX  CAD  NAH  CAG  125.65  3.000
 6EX  H4   CAD  CAC  132.00  3.000
 6EX  H4   CAD  NAH  122.67  3.000
 6EX  CAC  CAD  NAH  105.34  3.000
 6EX  H5   CAC  NAF  121.63  3.000
 6EX  H5   CAC  CAD  127.73  3.000
 6EX  NAF  CAC  CAD  110.64  3.000
 6EX  CAE  NAF  CAC  105.72  3.000
 6EX  H6   CAE  NAF  125.66  3.000
 6EX  H6   CAE  NAH  122.62  3.000
 6EX  NAF  CAE  NAH  111.73  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
 6EX  CONST_01  NAF  CAC  CAD  NAH    0.00   0.0  0
 6EX  CONST_02  CAC  NAF  CAE  NAH    0.00   0.0  0
 6EX  CONST_03  NAF  CAE  NAH  CAD    0.00   0.0  0
 6EX  CONST_04  CAE  NAF  CAC  CAD    0.00   0.0  0
 6EX  CONST_05  CAE  NAH  CAD  CAC    0.00   0.0  0
 6EX  CONST_06  CAC  CAD  NAH  CAG  180.00   0.0  0
 6EX  CONST_07  NAF  CAE  NAH  CAG  180.00   0.0  0
 6EX  CONST_08  H5   CAC  CAD  NAH  180.00   0.0  0
 6EX  CONST_09  H6   CAE  NAH  CAD  180.00   0.0  0
 6EX  CONST_10  H4   CAD  CAC  NAF  180.00   0.0  0
 6EX  CONST_11  CAD  NAH  CAG  CAA  180.00   0.0  0
 6EX  CONST_12  CAE  NAH  CAG  CAA    0.00   0.0  0
 6EX  CONST_13  CAD  NAH  CAG  OAB    0.00   0.0  0
 6EX  CONST_14  CAE  NAH  CAG  OAB  180.00   0.0  0
 6EX  Var_01    H1   CAA  CAG  NAH   60.47  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
 6EX  plan-1  CAA  0.020
 6EX  plan-1  CAG  0.020
 6EX  plan-1  OAB  0.020
 6EX  plan-1  NAH  0.020
 6EX  plan-1  CAD  0.020
 6EX  plan-1  CAC  0.020
 6EX  plan-1  NAF  0.020
 6EX  plan-1  CAE  0.020
 6EX  plan-1  H4   0.020
 6EX  plan-1  H5   0.020
 6EX  plan-1  H6   0.020

