# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 07:59:12 2020
#   Inital geometry file: a 49 line input string
#   Ligand name: 2-(2-methyl-1H-imidazol-1-yl)ethanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1nccn1CCO
#
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
 51F  51F  2-(2-methyl-1H-imidazol-1-yl)ethanol  ligand  19  9  .  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_51F
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
 51F  OAB  O  OH1   0  -0.666   3.3576  -0.1628   0.0203
 51F  CAE  C  CH2   0  -0.139   2.0399  -0.2665   0.5004
 51F  CAF  C  CH2   0  -0.349   1.1126  -0.1766  -0.7021
 51F  NAI  N  NR5   0  -0.435  -0.2740  -0.2912  -0.3090
 51F  CAD  C  CR15  0  -0.112  -0.9525  -1.4640  -0.1062
 51F  CAC  C  CR15  0  -0.226  -2.1957  -1.0982   0.3128
 51F  NAG  N  N     0  -0.468  -2.2893   0.2641   0.3755
 51F  CAH  C  CR5   0   0.429  -1.1195   0.7233   0.0011
 51F  CAA  C  CH3   0  -0.757  -0.7415   2.1579  -0.0918
 51F  H1   H  HOH1  0   0.461   3.9586  -0.2418   0.7665
 51F  H2   H  HCH2  0   0.207   1.8648  -1.2170   1.0196
 51F  H3   H  HCH2  0   0.202   1.7966   0.5355   1.2094
 51F  H4   H  HCH2  0   0.270   1.2545   0.7728  -1.2187
 51F  H5   H  HCH2  0   0.273   1.3378  -0.9715  -1.4135
 51F  H6   H  HCR5  0   0.285  -0.5017  -2.4260  -0.2855
 51F  H7   H  HCR5  0   0.245  -3.0251  -1.7403   0.5672
 51F  H8   H  HCH3  0   0.258  -0.4492   2.4384  -1.1049
 51F  H9   H  HCH3  0   0.267  -1.5923   2.7715   0.1947
 51F  H10  H  HCH3  0   0.254   0.0902   2.4076   0.5694

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
 51F  CAC  CAD  aromatic  1.362  0.020  1.362
 51F  CAC  NAG  aromatic  1.367  0.020  1.367
 51F  CAD  NAI  aromatic  1.370  0.020  1.370
 51F  NAG  CAH  aromatic  1.311  0.020  1.311
 51F  NAI  CAF  single    1.446  0.020  1.446
 51F  NAI  CAH  aromatic  1.357  0.020  1.357
 51F  CAF  CAE  single    1.521  0.020  1.521
 51F  CAH  CAA  single    1.486  0.020  1.486
 51F  OAB  CAE  single    1.406  0.020  1.406
 51F  OAB  H1   single    0.850  0.020  0.980
 51F  CAE  H2   single    0.970  0.020  1.090
 51F  CAE  H3   single    0.970  0.020  1.090
 51F  CAF  H4   single    0.970  0.020  1.090
 51F  CAF  H5   single    0.970  0.020  1.090
 51F  CAD  H6   single    0.930  0.020  1.080
 51F  CAC  H7   single    0.930  0.020  1.080
 51F  CAA  H8   single    0.970  0.020  1.090
 51F  CAA  H9   single    0.970  0.020  1.090
 51F  CAA  H10  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
 51F  H1   OAB  CAE  108.35  3.000
 51F  H3   CAE  H2   106.97  3.000
 51F  H3   CAE  CAF  109.40  3.000
 51F  H2   CAE  CAF  109.15  3.000
 51F  H3   CAE  OAB  111.98  3.000
 51F  H2   CAE  OAB  112.03  3.000
 51F  CAF  CAE  OAB  107.28  3.000
 51F  H5   CAF  H4   107.39  3.000
 51F  H5   CAF  NAI  108.52  3.000
 51F  H4   CAF  NAI  108.83  3.000
 51F  H5   CAF  CAE  110.29  3.000
 51F  H4   CAF  CAE  110.29  3.000
 51F  NAI  CAF  CAE  111.41  3.000
 51F  CAH  NAI  CAD  107.32  3.000
 51F  CAH  NAI  CAF  126.91  3.000
 51F  CAD  NAI  CAF  125.67  3.000
 51F  H6   CAD  CAC  132.29  3.000
 51F  H6   CAD  NAI  122.18  3.000
 51F  CAC  CAD  NAI  105.53  3.000
 51F  H7   CAC  NAG  121.97  3.000
 51F  H7   CAC  CAD  127.90  3.000
 51F  NAG  CAC  CAD  110.14  3.000
 51F  CAH  NAG  CAC  105.95  3.000
 51F  CAA  CAH  NAG  125.64  3.000
 51F  CAA  CAH  NAI  123.30  3.000
 51F  NAG  CAH  NAI  111.06  3.000
 51F  H10  CAA  H9   107.91  3.000
 51F  H10  CAA  H8   107.43  3.000
 51F  H9   CAA  H8   108.01  3.000
 51F  H10  CAA  CAH  112.13  3.000
 51F  H9   CAA  CAH  109.22  3.000
 51F  H8   CAA  CAH  111.98  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
 51F  CONST_01  NAG  CAC  CAD  NAI    0.00   0.0  0
 51F  CONST_02  CAC  NAG  CAH  NAI    0.00   0.0  0
 51F  CONST_03  CAH  NAG  CAC  CAD    0.00   0.0  0
 51F  CONST_04  NAG  CAH  NAI  CAD    0.00   0.0  0
 51F  CONST_05  CAH  NAI  CAD  CAC    0.00   0.0  0
 51F  CONST_06  CAC  CAD  NAI  CAF  180.00   0.0  0
 51F  CONST_07  NAG  CAH  NAI  CAF  180.00   0.0  0
 51F  CONST_08  CAA  CAH  NAI  CAD  180.00   0.0  0
 51F  CONST_09  CAA  CAH  NAG  CAC  180.00   0.0  0
 51F  CONST_10  H7   CAC  CAD  NAI  180.00   0.0  0
 51F  CONST_11  H6   CAD  CAC  NAG  180.00   0.0  0
 51F  Var_01    CAD  NAI  CAF  CAE  -84.03  30.0  2
 51F  Var_02    H8   CAA  CAH  NAI   59.58  30.0  2
 51F  Var_03    NAI  CAF  CAE  OAB  179.27  30.0  2

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
 51F  plan-1  CAF  0.020
 51F  plan-1  NAI  0.020
 51F  plan-1  CAD  0.020
 51F  plan-1  CAC  0.020
 51F  plan-1  NAG  0.020
 51F  plan-1  CAH  0.020
 51F  plan-1  CAA  0.020
 51F  plan-1  H6   0.020
 51F  plan-1  H7   0.020

