# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 09:30:40 2022
#   Inital geometry file: a 52 line input string
#   Ligand name: 2-hydroxy-1-phenylethanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCC(=O)c1ccccc1
#
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
 HXT  HXT  2-hydroxy-1-phenylethanone  ligand  18  10  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HXT
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
 HXT  CAF  C  CR16  0  -0.294  -0.7744   1.1831  -0.0303
 HXT  CAD  C  CR16  0  -0.236  -2.1481   1.3728  -0.0199
 HXT  CAC  C  CR16  0  -0.247  -2.9996   0.2766  -0.0096
 HXT  CAE  C  CR16  0  -0.240  -2.4746  -1.0104  -0.0095
 HXT  CAG  C  CR16  0  -0.258  -1.1033  -1.1999  -0.0213
 HXT  CAJ  C  CR6   0  -0.021  -0.2377  -0.1048  -0.0307
 HXT  CAI  C  C     0   0.341   1.2294  -0.3513  -0.0412
 HXT  OAA  O  O     0  -0.387   1.6790  -1.4743  -0.0756
 HXT  CAH  C  CH2   0  -0.266   2.1459   0.8504  -0.0027
 HXT  OAB  O  OH1   0  -0.657   3.4704   0.4135  -0.0011
 HXT  H1   H  HCR6  0   0.261  -0.1314   2.0533  -0.0400
 HXT  H2   H  HCR6  0   0.267  -2.5519   2.3765  -0.0205
 HXT  H3   H  HCR6  0   0.268  -4.0718   0.4235  -0.0009
 HXT  H4   H  HCR6  0   0.265  -3.1373  -1.8655   0.0004
 HXT  H5   H  HCR6  0   0.264  -0.7010  -2.2042  -0.0211
 HXT  H6   H  HCH2  0   0.239   1.9128   1.4880  -0.8681
 HXT  H7   H  HCH2  0   0.240   1.8950   1.4449   0.8873
 HXT  H8   H  HOH1  0   0.463   4.0350   1.1893   0.0617

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
 HXT  OAA  CAI  double    1.210  0.020  1.210
 HXT  CAI  CAJ  single    1.488  0.020  1.488
 HXT  CAI  CAH  single    1.512  0.020  1.512
 HXT  CAG  CAJ  aromatic  1.396  0.020  1.396
 HXT  CAG  CAE  aromatic  1.384  0.020  1.384
 HXT  OAB  CAH  single    1.395  0.020  1.395
 HXT  CAJ  CAF  aromatic  1.395  0.020  1.395
 HXT  CAE  CAC  aromatic  1.390  0.020  1.390
 HXT  CAF  CAD  aromatic  1.387  0.020  1.387
 HXT  CAC  CAD  aromatic  1.388  0.020  1.388
 HXT  CAF  H1   single    0.930  0.020  1.080
 HXT  CAD  H2   single    0.930  0.020  1.080
 HXT  CAC  H3   single    0.930  0.020  1.080
 HXT  CAE  H4   single    0.930  0.020  1.080
 HXT  CAG  H5   single    0.930  0.020  1.080
 HXT  CAH  H6   single    0.970  0.020  1.090
 HXT  CAH  H7   single    0.970  0.020  1.090
 HXT  OAB  H8   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
 HXT  H1   CAF  CAJ  120.92  3.000
 HXT  H1   CAF  CAD  118.60  3.000
 HXT  CAJ  CAF  CAD  120.48  3.000
 HXT  H2   CAD  CAC  120.24  3.000
 HXT  H2   CAD  CAF  119.78  3.000
 HXT  CAC  CAD  CAF  119.98  3.000
 HXT  H3   CAC  CAE  119.99  3.000
 HXT  H3   CAC  CAD  120.04  3.000
 HXT  CAE  CAC  CAD  119.97  3.000
 HXT  H4   CAE  CAG  119.91  3.000
 HXT  H4   CAE  CAC  120.03  3.000
 HXT  CAG  CAE  CAC  120.06  3.000
 HXT  H5   CAG  CAJ  119.84  3.000
 HXT  H5   CAG  CAE  119.70  3.000
 HXT  CAJ  CAG  CAE  120.46  3.000
 HXT  CAI  CAJ  CAG  118.79  3.000
 HXT  CAG  CAJ  CAF  119.05  3.000
 HXT  CAI  CAJ  CAF  122.16  3.000
 HXT  CAH  CAI  OAA  120.88  3.000
 HXT  CAH  CAI  CAJ  117.77  3.000
 HXT  OAA  CAI  CAJ  121.36  3.000
 HXT  H7   CAH  H6   105.97  3.000
 HXT  H7   CAH  OAB  112.65  3.000
 HXT  H6   CAH  OAB  112.57  3.000
 HXT  H7   CAH  CAI  108.19  3.000
 HXT  H6   CAH  CAI  108.20  3.000
 HXT  OAB  CAH  CAI  109.07  3.000
 HXT  H8   OAB  CAH  107.75  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
 HXT  CONST_01  CAE  CAG  CAJ  CAF     0.00   0.0  0
 HXT  CONST_02  CAE  CAC  CAD  CAF     0.00   0.0  0
 HXT  CONST_03  CAG  CAJ  CAF  CAD     0.00   0.0  0
 HXT  CONST_04  CAG  CAE  CAC  CAD     0.00   0.0  0
 HXT  CONST_05  CAJ  CAG  CAE  CAC     0.00   0.0  0
 HXT  CONST_06  CAJ  CAF  CAD  CAC     0.00   0.0  0
 HXT  CONST_07  CAI  CAJ  CAF  CAD   180.00   0.0  0
 HXT  CONST_08  CAI  CAJ  CAG  CAE   180.00   0.0  0
 HXT  CONST_09  H5   CAG  CAJ  CAF   180.00   0.0  0
 HXT  CONST_10  H3   CAC  CAD  CAF   180.00   0.0  0
 HXT  CONST_11  H4   CAE  CAC  CAD   180.00   0.0  0
 HXT  CONST_12  H1   CAF  CAD  CAC   180.00   0.0  0
 HXT  CONST_13  H2   CAD  CAC  CAE   180.00   0.0  0
 HXT  Var_01    OAA  CAI  CAJ  CAF  -178.10  30.0  2
 HXT  Var_02    OAB  CAH  CAI  CAJ   179.21  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
 HXT  plan-1  CAF  0.020
 HXT  plan-1  CAD  0.020
 HXT  plan-1  CAC  0.020
 HXT  plan-1  CAE  0.020
 HXT  plan-1  CAG  0.020
 HXT  plan-1  CAJ  0.020
 HXT  plan-1  CAI  0.020
 HXT  plan-1  H1   0.020
 HXT  plan-1  H2   0.020
 HXT  plan-1  H3   0.020
 HXT  plan-1  H4   0.020
 HXT  plan-1  H5   0.020
 HXT  plan-2  CAJ  0.020
 HXT  plan-2  CAI  0.020
 HXT  plan-2  OAA  0.020
 HXT  plan-2  CAH  0.020

