# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 22:44:59 2020
#   Inital geometry file: a 43 line input string
#   Ligand name: (2-methyl-1H-imidazol-4-yl)methanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1[nH]cc(CO)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
 OHG  OHG  (2-methyl-1H-imidazol-4-yl)methanol  ligand  16  8  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_OHG
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
 OHG  CAA  C  CH3   0  -0.741   2.9690   0.5076  -0.0211
 OHG  CAB  C  CR5   0   0.410   1.5285   0.1417   0.0007
 OHG  NAC  N  N     0  -0.478   0.5185   0.9778  -0.0544
 OHG  NAF  N  NR15  0  -0.594   1.0877  -1.1306   0.0767
 OHG  CAE  C  CR15  0  -0.126  -0.2822  -1.1094   0.0705
 OHG  CAD  C  CR5   0   0.089  -0.6139   0.2111  -0.0114
 OHG  CAG  C  CH2   0  -0.222  -1.9683   0.8316  -0.0505
 OHG  OAH  O  OH1   0  -0.670  -2.9326  -0.1923  -0.0392
 OHG  H1   H  HCH3  0   0.255   3.4907   0.1398   0.8635
 OHG  H2   H  HCH3  0   0.255   3.4758   0.0956  -0.8951
 OHG  H3   H  HCH3  0   0.256   3.0702   1.5899  -0.0503
 OHG  H5   H  HNR5  0   0.414   1.6624  -1.9561   0.1315
 OHG  H6   H  HCR5  0   0.277  -0.8692  -2.0097   0.1264
 OHG  H7   H  HCH2  0   0.208  -2.0825   1.5074   0.8085
 OHG  H8   H  HCH2  0   0.207  -2.0516   1.4621  -0.9467
 OHG  H9   H  HOH1  0   0.460  -3.8025   0.2162  -0.0361

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
 OHG  NAF  CAE  aromatic  1.370  0.020  1.370
 OHG  NAF  CAB  aromatic  1.349  0.020  1.349
 OHG  CAE  CAD  aromatic  1.364  0.020  1.364
 OHG  CAB  CAA  single    1.486  0.020  1.486
 OHG  CAB  NAC  aromatic  1.312  0.020  1.312
 OHG  CAD  NAC  aromatic  1.368  0.020  1.368
 OHG  CAD  CAG  single    1.490  0.020  1.490
 OHG  OAH  CAG  single    1.407  0.020  1.407
 OHG  CAA  H1   single    0.970  0.020  1.090
 OHG  CAA  H2   single    0.970  0.020  1.090
 OHG  CAA  H3   single    0.970  0.020  1.090
 OHG  NAF  H5   single    0.860  0.020  1.020
 OHG  CAE  H6   single    0.930  0.020  1.080
 OHG  CAG  H7   single    0.970  0.020  1.090
 OHG  CAG  H8   single    0.970  0.020  1.090
 OHG  OAH  H9   single    0.850  0.020  0.980

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
 OHG  H3   CAA  H2   108.13  3.000
 OHG  H3   CAA  H1   108.23  3.000
 OHG  H2   CAA  H1   107.46  3.000
 OHG  H3   CAA  CAB  109.61  3.000
 OHG  H2   CAA  CAB  111.65  3.000
 OHG  H1   CAA  CAB  111.63  3.000
 OHG  NAF  CAB  NAC  110.60  3.000
 OHG  NAC  CAB  CAA  126.04  3.000
 OHG  NAF  CAB  CAA  123.36  3.000
 OHG  CAD  NAC  CAB  106.18  3.000
 OHG  H5   NAF  CAE  125.68  3.000
 OHG  H5   NAF  CAB  126.14  3.000
 OHG  CAE  NAF  CAB  108.18  3.000
 OHG  H6   CAE  CAD  132.87  3.000
 OHG  H6   CAE  NAF  122.16  3.000
 OHG  CAD  CAE  NAF  104.97  3.000
 OHG  CAG  CAD  CAE  128.73  3.000
 OHG  CAG  CAD  NAC  121.20  3.000
 OHG  CAE  CAD  NAC  110.07  3.000
 OHG  H8   CAG  H7   106.06  3.000
 OHG  H8   CAG  OAH  111.85  3.000
 OHG  H7   CAG  OAH  111.73  3.000
 OHG  H8   CAG  CAD  109.22  3.000
 OHG  H7   CAG  CAD  109.27  3.000
 OHG  OAH  CAG  CAD  108.65  3.000
 OHG  H9   OAH  CAG  108.13  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
 OHG  CONST_01  CAD  CAE  NAF  CAB    0.00   0.0  0
 OHG  CONST_02  CAE  CAD  NAC  CAB    0.00   0.0  0
 OHG  CONST_03  CAE  NAF  CAB  NAC    0.00   0.0  0
 OHG  CONST_04  NAF  CAE  CAD  NAC    0.00   0.0  0
 OHG  CONST_05  CAD  NAC  CAB  NAF    0.00   0.0  0
 OHG  CONST_06  CAE  NAF  CAB  CAA  180.00   0.0  0
 OHG  CONST_07  CAD  NAC  CAB  CAA  180.00   0.0  0
 OHG  CONST_08  CAG  CAD  NAC  CAB  180.00   0.0  0
 OHG  CONST_09  CAG  CAD  CAE  NAF  180.00   0.0  0
 OHG  CONST_10  H6   CAE  NAF  CAB  180.00   0.0  0
 OHG  CONST_11  H5   NAF  CAB  NAC  180.00   0.0  0
 OHG  Var_01    OAH  CAG  CAD  NAC  177.97  30.0  2
 OHG  Var_02    H1   CAA  CAB  NAC  122.16  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
 OHG  plan-1  CAA  0.020
 OHG  plan-1  CAB  0.020
 OHG  plan-1  NAC  0.020
 OHG  plan-1  NAF  0.020
 OHG  plan-1  CAE  0.020
 OHG  plan-1  CAD  0.020
 OHG  plan-1  CAG  0.020
 OHG  plan-1  H5   0.020
 OHG  plan-1  H6   0.020

